# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_compound8
_audit_block_doi                 10.5517/ccdc.csd.cc1m76gj
_database_code_depnum_ccdc_archive 'CCDC 1496477'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H58 Si2 U'
_chemical_formula_sum            'C42 H58 Si2 U'
_chemical_formula_weight         857.09

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'
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                   20.461(13)
_cell_length_b                   12.778(9)
_cell_length_c                   15.797(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.451(14)
_cell_angle_gamma                90
_cell_volume                     3918(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4320
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.231
_shelx_estimated_absorpt_T_min   0.485
_shelx_estimated_absorpt_T_max   0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12473
_diffrn_reflns_av_unetI/netI     0.1266
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         27.667
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4520
_reflns_number_gt                3778
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0434P)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         4520
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 -0.0829(4) 0.8180(5) 0.5741(4) 0.0274(14) Uani 1 1 d . . . . .
C2 C -0.0169(4) 0.7901(5) 0.5701(4) 0.0300(16) Uani 1 1 d . . . . .
C3 C 0.0276(4) 0.8755(6) 0.6001(5) 0.0347(17) Uani 1 1 d . . . . .
C4 C -0.0109(4) 0.9567(6) 0.6240(4) 0.0356(17) Uani 1 1 d . . . . .
C5 C -0.0778(4) 0.9201(5) 0.6077(4) 0.0353(17) Uani 1 1 d . . . . .
C6 C -0.1468(4) 0.7537(6) 0.5332(5) 0.0393(17) Uani 1 1 d . . . . .
H6A H -0.1368 0.6800 0.5490 0.059 Uiso 1 1 calc R U . . .
H6B H -0.1615 0.7614 0.4681 0.059 Uiso 1 1 calc R U . . .
H6C H -0.1835 0.7780 0.5558 0.059 Uiso 1 1 calc R U . . .
C7 C -0.0026(5) 0.6889(6) 0.5272(6) 0.046(2) Uani 1 1 d . . . . .
H7A H -0.0176 0.6972 0.4622 0.069 Uiso 1 1 calc R U . . .
H7B H -0.0280 0.6311 0.5430 0.069 Uiso 1 1 calc R U . . .
H7C H 0.0468 0.6737 0.5489 0.069 Uiso 1 1 calc R U . . .
C8 C 0.0971(4) 0.8889(8) 0.5930(6) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.1137 0.8217 0.5779 0.088 Uiso 1 1 calc R U . . .
H8B H 0.1284 0.9139 0.6501 0.088 Uiso 1 1 calc R U . . .
H8C H 0.0955 0.9401 0.5461 0.088 Uiso 1 1 calc R U . . .
C9 C 0.0157(6) 1.0669(6) 0.6467(6) 0.059(3) Uani 1 1 d . . . . .
H9A H 0.0294 1.0956 0.5973 0.088 Uiso 1 1 calc R U . . .
H9B H 0.0556 1.0659 0.7011 0.088 Uiso 1 1 calc R U . . .
H9C H -0.0207 1.1105 0.6563 0.088 Uiso 1 1 calc R U . . .
C10 C -0.1373(5) 0.9852(6) 0.6155(6) 0.045(2) Uani 1 1 d . . . . .
H10A H -0.1320 0.9968 0.6786 0.068 Uiso 1 1 calc R U . . .
H10B H -0.1807 0.9483 0.5869 0.068 Uiso 1 1 calc R U . . .
H10C H -0.1378 1.0527 0.5859 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1820(5) 0.5999(8) 0.6550(7) 0.059(2) Uani 1 1 d . . . . .
H11A H 0.1510 0.6394 0.6052 0.088 Uiso 1 1 calc R U . . .
H11B H 0.1700 0.5254 0.6478 0.088 Uiso 1 1 calc R U . . .
H11C H 0.2297 0.6094 0.6556 0.088 Uiso 1 1 calc R U . . .
C12 C 0.2284(4) 0.5583(7) 0.8506(7) 0.051(2) Uani 1 1 d . . . . .
H12A H 0.2767 0.5665 0.8535 0.076 Uiso 1 1 calc R U . . .
H12B H 0.2139 0.4857 0.8352 0.076 Uiso 1 1 calc R U . . .
H12C H 0.2234 0.5756 0.9087 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2148(5) 0.7803(6) 0.7844(7) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.1816 0.8338 0.7531 0.071 Uiso 1 1 calc R U . . .
H13B H 0.2546 0.7813 0.7627 0.071 Uiso 1 1 calc R U . . .
H13C H 0.2299 0.7947 0.8486 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0797(4) 0.6640(6) 0.7546(4) 0.0287(14) Uani 1 1 d . . . . .
C15 C 0.0396(3) 0.5791(5) 0.7584(4) 0.0245(13) Uani 1 1 d . . . . .
C16 C 0.0711(3) 0.4706(5) 0.7791(5) 0.0293(15) Uani 1 1 d . . . . .
C17 C 0.0930(4) 0.4337(6) 0.8651(6) 0.0429(19) Uani 1 1 d . . . . .
H17 H 0.0864 0.4750 0.9117 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1250(5) 0.3358(7) 0.8848(7) 0.057(3) Uani 1 1 d . . . . .
H18 H 0.1403 0.3107 0.9445 0.069 Uiso 1 1 calc R U . . .
C19 C 0.1341(5) 0.2765(7) 0.8170(8) 0.059(3) Uani 1 1 d . . . . .
H19 H 0.1578 0.2115 0.8298 0.071 Uiso 1 1 calc R U . . .
C20 C 0.1088(5) 0.3114(6) 0.7310(8) 0.053(2) Uani 1 1 d . . . . .
H20 H 0.1119 0.2675 0.6839 0.064 Uiso 1 1 calc R U . . .
C21 C 0.0790(4) 0.4083(5) 0.7110(5) 0.0361(17) Uani 1 1 d . . . . .
H21 H 0.0640 0.4326 0.6511 0.043 Uiso 1 1 calc R U . . .
Si1 Si 0.17294(11) 0.64859(18) 0.76303(15) 0.0355(5) Uani 1 1 d . . . . .
U1 U 0.0000 0.80019(2) 0.7500 0.02069(13) 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 C5 1.400(9) . ?
C1 C2 1.418(11) . ?
C1 C6 1.504(10) . ?
C1 U1 2.770(7) . ?
C2 C3 1.404(10) . ?
C2 C7 1.529(9) . ?
C2 U1 2.755(7) . ?
C3 C4 1.423(11) . ?
C3 C8 1.472(11) . ?
C3 U1 2.774(7) . ?
C4 C5 1.392(11) . ?
C4 C9 1.511(10) . ?
C4 U1 2.780(7) . ?
C5 C10 1.510(11) . ?
C5 U1 2.769(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 Si1 1.880(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si1 1.881(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.870(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.374(9) . ?
C14 Si1 1.880(7) . ?
C14 U1 2.370(8) . ?
C15 C16 1.519(9) . ?
C15 C15 1.558(12) 2_556 ?
C15 U1 2.931(7) . ?
C16 C17 1.371(11) . ?
C16 C21 1.390(10) . ?
C17 C18 1.401(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(11) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
U1 C14 2.370(8) 2_556 ?
U1 C2 2.755(7) 2_556 ?
U1 C5 2.769(7) 2_556 ?
U1 C1 2.770(7) 2_556 ?
U1 C3 2.774(7) 2_556 ?
U1 C4 2.780(7) 2_556 ?

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
C5 C1 C2 107.0(6) . . ?
C5 C1 C6 128.5(7) . . ?
C2 C1 C6 123.6(6) . . ?
C5 C1 U1 75.3(4) . . ?
C2 C1 U1 74.5(4) . . ?
C6 C1 U1 124.0(5) . . ?
C3 C2 C1 108.3(6) . . ?
C3 C2 C7 127.8(7) . . ?
C1 C2 C7 123.4(7) . . ?
C3 C2 U1 76.0(4) . . ?
C1 C2 U1 75.7(4) . . ?
C7 C2 U1 121.2(4) . . ?
C2 C3 C4 107.6(7) . . ?
C2 C3 C8 127.1(8) . . ?
C4 C3 C8 124.3(8) . . ?
C2 C3 U1 74.5(4) . . ?
C4 C3 U1 75.4(4) . . ?
C8 C3 U1 124.7(5) . . ?
C5 C4 C3 107.5(6) . . ?
C5 C4 C9 128.0(8) . . ?
C3 C4 C9 123.7(8) . . ?
C5 C4 U1 75.0(4) . . ?
C3 C4 U1 74.9(4) . . ?
C9 C4 U1 124.0(5) . . ?
C4 C5 C1 109.5(7) . . ?
C4 C5 C10 124.8(7) . . ?
C1 C5 C10 125.3(7) . . ?
C4 C5 U1 75.9(4) . . ?
C1 C5 U1 75.4(4) . . ?
C10 C5 U1 120.7(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 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 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Si1 121.4(5) . . ?
C15 C14 U1 99.6(4) . . ?
Si1 C14 U1 138.8(4) . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 C15 126.6(4) . 2_556 ?
C16 C15 C15 112.6(3) . 2_556 ?
C14 C15 U1 52.9(4) . . ?
C16 C15 U1 168.9(5) . . ?
C15 C15 U1 74.58(12) 2_556 . ?
C17 C16 C21 119.2(7) . . ?
C17 C16 C15 120.7(6) . . ?
C21 C16 C15 120.1(6) . . ?
C16 C17 C18 120.7(8) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.3(9) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 119.6(8) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.6(9) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
C13 Si1 C14 108.3(4) . . ?
C13 Si1 C11 106.9(4) . . ?
C14 Si1 C11 111.1(4) . . ?
C13 Si1 C12 106.5(4) . . ?
C14 Si1 C12 118.6(3) . . ?
C11 Si1 C12 104.8(4) . . ?
C14 U1 C14 85.6(3) . 2_556 ?
C14 U1 C2 81.8(2) . . ?
C14 U1 C2 94.2(2) 2_556 . ?
C14 U1 C2 94.2(2) . 2_556 ?
C14 U1 C2 81.8(2) 2_556 2_556 ?
C2 U1 C2 174.6(3) . 2_556 ?
C14 U1 C5 99.7(2) . 2_556 ?
C14 U1 C5 130.1(2) 2_556 2_556 ?
C2 U1 C5 135.7(2) . 2_556 ?
C2 U1 C5 48.4(2) 2_556 2_556 ?
C14 U1 C5 130.1(2) . . ?
C14 U1 C5 99.7(2) 2_556 . ?
C2 U1 C5 48.4(2) . . ?
C2 U1 C5 135.7(2) 2_556 . ?
C5 U1 C5 112.8(3) 2_556 . ?
C14 U1 C1 106.8(2) . . ?
C14 U1 C1 80.3(2) 2_556 . ?
C2 U1 C1 29.7(2) . . ?
C2 U1 C1 151.2(2) 2_556 . ?
C5 U1 C1 141.4(2) 2_556 . ?
C5 U1 C1 29.29(19) . . ?
C14 U1 C1 80.3(2) . 2_556 ?
C14 U1 C1 106.8(2) 2_556 2_556 ?
C2 U1 C1 151.2(2) . 2_556 ?
C2 U1 C1 29.7(2) 2_556 2_556 ?
C5 U1 C1 29.29(19) 2_556 2_556 ?
C5 U1 C1 141.4(2) . 2_556 ?
C1 U1 C1 170.6(3) . 2_556 ?
C14 U1 C3 123.5(2) . 2_556 ?
C14 U1 C3 87.5(2) 2_556 2_556 ?
C2 U1 C3 154.6(2) . 2_556 ?
C2 U1 C3 29.4(2) 2_556 2_556 ?
C5 U1 C3 48.4(2) 2_556 2_556 ?
C5 U1 C3 106.3(2) . 2_556 ?
C1 U1 C3 127.0(2) . 2_556 ?
C1 U1 C3 48.8(2) 2_556 2_556 ?
C14 U1 C3 87.5(2) . . ?
C14 U1 C3 123.5(2) 2_556 . ?
C2 U1 C3 29.4(2) . . ?
C2 U1 C3 154.6(2) 2_556 . ?
C5 U1 C3 106.3(2) 2_556 . ?
C5 U1 C3 48.4(2) . . ?
C1 U1 C3 48.8(2) . . ?
C1 U1 C3 127.0(2) 2_556 . ?
C3 U1 C3 139.4(3) 2_556 . ?
C14 U1 C4 127.4(2) . 2_556 ?
C14 U1 C4 116.6(2) 2_556 2_556 ?
C2 U1 C4 136.7(2) . 2_556 ?
C2 U1 C4 48.7(2) 2_556 2_556 ?
C5 U1 C4 29.0(2) 2_556 2_556 ?
C5 U1 C4 94.5(2) . 2_556 ?
C1 U1 C4 123.0(2) . 2_556 ?
C1 U1 C4 48.5(2) 2_556 2_556 ?
C3 U1 C4 29.7(2) 2_556 2_556 ?
C3 U1 C4 111.7(2) . 2_556 ?
C14 U1 C4 116.6(2) . . ?
C14 U1 C4 127.4(2) 2_556 . ?
C2 U1 C4 48.7(2) . . ?
C2 U1 C4 136.7(2) 2_556 . ?
C5 U1 C4 94.5(2) 2_556 . ?
C5 U1 C4 29.0(2) . . ?
C1 U1 C4 48.5(2) . . ?
C1 U1 C4 123.0(2) 2_556 . ?
C3 U1 C4 111.7(2) 2_556 . ?
C3 U1 C4 29.7(2) . . ?
C4 U1 C4 88.0(3) 2_556 . ?

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
C5 C1 C2 C3 -0.8(7) . . . . ?
C6 C1 C2 C3 169.4(6) . . . . ?
U1 C1 C2 C3 -69.7(5) . . . . ?
C5 C1 C2 C7 -172.9(6) . . . . ?
C6 C1 C2 C7 -2.7(10) . . . . ?
U1 C1 C2 C7 118.1(6) . . . . ?
C5 C1 C2 U1 68.9(5) . . . . ?
C6 C1 C2 U1 -120.8(6) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C7 C2 C3 C4 172.4(7) . . . . ?
U1 C2 C3 C4 -68.8(5) . . . . ?
C1 C2 C3 C8 -168.5(7) . . . . ?
C7 C2 C3 C8 3.2(12) . . . . ?
U1 C2 C3 C8 122.0(8) . . . . ?
C1 C2 C3 U1 69.5(5) . . . . ?
C7 C2 C3 U1 -118.8(7) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C8 C3 C4 C5 169.2(7) . . . . ?
U1 C3 C4 C5 -68.5(5) . . . . ?
C2 C3 C4 C9 -170.8(6) . . . . ?
C8 C3 C4 C9 -1.2(11) . . . . ?
U1 C3 C4 C9 121.1(7) . . . . ?
C2 C3 C4 U1 68.2(4) . . . . ?
C8 C3 C4 U1 -122.3(7) . . . . ?
C3 C4 C5 C1 -0.1(8) . . . . ?
C9 C4 C5 C1 169.7(7) . . . . ?
U1 C4 C5 C1 -68.6(5) . . . . ?
C3 C4 C5 C10 -173.7(6) . . . . ?
C9 C4 C5 C10 -3.9(12) . . . . ?
U1 C4 C5 C10 117.8(7) . . . . ?
C3 C4 C5 U1 68.5(5) . . . . ?
C9 C4 C5 U1 -121.7(7) . . . . ?
C2 C1 C5 C4 0.6(8) . . . . ?
C6 C1 C5 C4 -169.0(7) . . . . ?
U1 C1 C5 C4 69.0(5) . . . . ?
C2 C1 C5 C10 174.1(7) . . . . ?
C6 C1 C5 C10 4.5(12) . . . . ?
U1 C1 C5 C10 -117.5(7) . . . . ?
C2 C1 C5 U1 -68.4(5) . . . . ?
C6 C1 C5 U1 122.0(7) . . . . ?
Si1 C14 C15 C16 6.3(9) . . . . ?
U1 C14 C15 C16 -169.0(5) . . . . ?
Si1 C14 C15 C15 -172.5(6) . . . 2_556 ?
U1 C14 C15 C15 12.2(9) . . . 2_556 ?
Si1 C14 C15 U1 175.3(7) . . . . ?
C14 C15 C16 C17 93.2(8) . . . . ?
C15 C15 C16 C17 -87.9(9) 2_556 . . . ?
U1 C15 C16 C17 41(2) . . . . ?
C14 C15 C16 C21 -85.6(8) . . . . ?
C15 C15 C16 C21 93.3(8) 2_556 . . . ?
U1 C15 C16 C21 -138(2) . . . . ?
C21 C16 C17 C18 2.0(12) . . . . ?
C15 C16 C17 C18 -176.9(7) . . . . ?
C16 C17 C18 C19 -0.3(13) . . . . ?
C17 C18 C19 C20 -3.2(14) . . . . ?
C18 C19 C20 C21 5.1(15) . . . . ?
C19 C20 C21 C16 -3.4(13) . . . . ?
C17 C16 C21 C20 -0.1(11) . . . . ?
C15 C16 C21 C20 178.7(7) . . . . ?
C15 C14 Si1 C13 -165.7(6) . . . . ?
U1 C14 Si1 C13 7.3(7) . . . . ?
C15 C14 Si1 C11 77.2(7) . . . . ?
U1 C14 Si1 C11 -109.9(6) . . . . ?
C15 C14 Si1 C12 -44.3(7) . . . . ?
U1 C14 Si1 C12 128.7(5) . . . . ?

_refine_diff_density_max         1.785
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.254

####################################################################### 
# 
# 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_compound2
_audit_block_doi                 10.5517/ccdc.csd.cc1m76hk
_database_code_depnum_ccdc_archive 'CCDC 1496478'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H53 N Si2 U'
_chemical_formula_sum            'C33 H53 N Si2 U'
_chemical_formula_weight         757.97

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.946(9)
_cell_length_b                   10.905(10)
_cell_length_c                   17.123(16)
_cell_angle_alpha                78.448(13)
_cell_angle_beta                 81.549(14)
_cell_angle_gamma                68.883(12)
_cell_volume                     1692(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5335
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.889
_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11415
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         27.905
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7806
_reflns_number_gt                6800
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0952P)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         7806
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.5742(9) 0.6782(8) 0.3415(5) 0.0206(16) Uani 1 1 d . . . . .
C2 C 0.4959(9) 0.8155(8) 0.3290(5) 0.0199(16) Uani 1 1 d . . . . .
C3 C 0.5361(9) 0.8705(8) 0.2508(5) 0.0212(16) Uani 1 1 d . . . . .
C4 C 0.6416(8) 0.7645(8) 0.2144(5) 0.0193(16) Uani 1 1 d . . . . .
C5 C 0.6633(8) 0.6462(8) 0.2696(5) 0.0215(17) Uani 1 1 d . . . . .
C6 C 0.5795(12) 0.5862(9) 0.4199(6) 0.034(2) Uani 1 1 d . . . . .
H6A H 0.6187 0.6162 0.4589 0.050 Uiso 1 1 calc R U . . .
H6B H 0.6416 0.4957 0.4125 0.050 Uiso 1 1 calc R U . . .
H6C H 0.4817 0.5867 0.4395 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3991(10) 0.8943(8) 0.3923(6) 0.0274(19) Uani 1 1 d . . . . .
H7A H 0.3235 0.8563 0.4147 0.041 Uiso 1 1 calc R U . . .
H7B H 0.3544 0.9873 0.3681 0.041 Uiso 1 1 calc R U . . .
H7C H 0.4571 0.8899 0.4351 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4946(10) 1.0155(8) 0.2175(6) 0.030(2) Uani 1 1 d . . . . .
H8A H 0.4028 1.0643 0.2449 0.045 Uiso 1 1 calc R U . . .
H8B H 0.4837 1.0285 0.1602 0.045 Uiso 1 1 calc R U . . .
H8C H 0.5701 1.0487 0.2257 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7316(9) 0.7865(9) 0.1376(5) 0.0265(18) Uani 1 1 d . . . . .
H9A H 0.7728 0.7037 0.1150 0.040 Uiso 1 1 calc R U . . .
H9B H 0.8099 0.8137 0.1485 0.040 Uiso 1 1 calc R U . . .
H9C H 0.6706 0.8565 0.0994 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7851(10) 0.5162(8) 0.2602(7) 0.031(2) Uani 1 1 d . . . . .
H10A H 0.8679 0.5350 0.2284 0.047 Uiso 1 1 calc R U . . .
H10B H 0.7522 0.4625 0.2329 0.047 Uiso 1 1 calc R U . . .
H10C H 0.8141 0.4671 0.3130 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2577(9) 0.7324(9) 0.0882(5) 0.0208(16) Uani 1 1 d . . . . .
C12 C 0.2702(10) 0.6022(8) 0.1293(5) 0.0218(17) Uani 1 1 d . . . . .
C13 C 0.4181(9) 0.5218(8) 0.1265(5) 0.0239(17) Uani 1 1 d . . . . .
C14 C 0.4978(9) 0.6042(8) 0.0836(5) 0.0214(16) Uani 1 1 d . . . . .
C15 C 0.3987(9) 0.7351(8) 0.0621(5) 0.0199(16) Uani 1 1 d . . . . .
C16 C 0.1167(11) 0.8375(11) 0.0674(6) 0.034(2) Uani 1 1 d . . . . .
H16A H 0.0695 0.8060 0.0331 0.051 Uiso 1 1 calc R U . . .
H16B H 0.1339 0.9186 0.0389 0.051 Uiso 1 1 calc R U . . .
H16C H 0.0542 0.8569 0.1165 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1493(11) 0.5495(11) 0.1576(6) 0.036(2) Uani 1 1 d . . . . .
H17A H 0.1174 0.5281 0.1121 0.055 Uiso 1 1 calc R U . . .
H17B H 0.0685 0.6168 0.1820 0.055 Uiso 1 1 calc R U . . .
H17C H 0.1827 0.4688 0.1971 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4838(12) 0.3716(9) 0.1488(6) 0.037(2) Uani 1 1 d . . . . .
H18A H 0.4262 0.3406 0.1946 0.055 Uiso 1 1 calc R U . . .
H18B H 0.5831 0.3479 0.1628 0.055 Uiso 1 1 calc R U . . .
H18C H 0.4846 0.3293 0.1032 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6561(10) 0.5516(10) 0.0555(6) 0.033(2) Uani 1 1 d . . . . .
H19A H 0.6858 0.6250 0.0248 0.050 Uiso 1 1 calc R U . . .
H19B H 0.6720 0.4844 0.0216 0.050 Uiso 1 1 calc R U . . .
H19C H 0.7132 0.5113 0.1019 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4298(11) 0.8534(9) 0.0134(6) 0.032(2) Uani 1 1 d . . . . .
H20A H 0.3656 0.8914 -0.0301 0.049 Uiso 1 1 calc R U . . .
H20B H 0.5307 0.8260 -0.0091 0.049 Uiso 1 1 calc R U . . .
H20C H 0.4136 0.9205 0.0475 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2461(12) 0.4793(11) 0.3461(6) 0.036(2) Uani 1 1 d . . . . .
H21 H 0.1615 0.5539 0.3340 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2284(14) 0.3639(10) 0.3912(7) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.1348 0.3608 0.4103 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3475(16) 0.2570(11) 0.4069(7) 0.052(3) Uani 1 1 d . . . . .
H23 H 0.3378 0.1769 0.4369 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4807(13) 0.2616(10) 0.3808(7) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.5648 0.1861 0.3922 0.052 Uiso 1 1 calc R U . . .
C25 C 0.4915(12) 0.3810(11) 0.3363(7) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.5848 0.3850 0.3175 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1634(7) 0.8214(8) 0.2954(5) 0.0163(15) Uani 1 1 d . . . . .
C27 C 0.1876(8) 0.9089(8) 0.2327(5) 0.0207(16) Uani 1 1 d . . . . .
C28 C 0.1045(13) 0.7233(12) 0.4734(7) 0.041(2) Uani 1 1 d . . . . .
H28A H 0.1624 0.6328 0.4638 0.062 Uiso 1 1 calc R U . . .
H28B H 0.0277 0.7197 0.5159 0.062 Uiso 1 1 calc R U . . .
H28C H 0.1665 0.7644 0.4897 0.062 Uiso 1 1 calc R U . . .
C29 C -0.1108(12) 0.7528(16) 0.3548(8) 0.059(4) Uani 1 1 d . . . . .
H29A H -0.1211 0.7743 0.2971 0.088 Uiso 1 1 calc R U . . .
H29B H -0.2049 0.7909 0.3837 0.088 Uiso 1 1 calc R U . . .
H29C H -0.0751 0.6559 0.3708 0.088 Uiso 1 1 calc R U . . .
C30 C -0.0917(13) 0.9907(12) 0.4104(7) 0.049(3) Uani 1 1 d . . . . .
H30A H -0.0282 1.0339 0.4229 0.073 Uiso 1 1 calc R U . . .
H30B H -0.1561 0.9768 0.4579 0.073 Uiso 1 1 calc R U . . .
H30C H -0.1496 1.0475 0.3667 0.073 Uiso 1 1 calc R U . . .
C31 C -0.1122(10) 1.1110(11) 0.1876(7) 0.039(2) Uani 1 1 d . . . . .
H31A H -0.1156 1.0770 0.1393 0.058 Uiso 1 1 calc R U . . .
H31B H -0.1702 1.2059 0.1824 0.058 Uiso 1 1 calc R U . . .
H31C H -0.1513 1.0621 0.2343 0.058 Uiso 1 1 calc R U . . .
C32 C 0.0811(12) 1.1927(10) 0.2763(8) 0.043(3) Uani 1 1 d . . . . .
H32A H 0.0445 1.1577 0.3291 0.064 Uiso 1 1 calc R U . . .
H32B H 0.0192 1.2850 0.2602 0.064 Uiso 1 1 calc R U . . .
H32C H 0.1801 1.1895 0.2787 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1492(12) 1.1664(11) 0.1016(7) 0.044(3) Uani 1 1 d . . . . .
H33A H 0.2466 1.1658 0.1058 0.066 Uiso 1 1 calc R U . . .
H33B H 0.0845 1.2585 0.0881 0.066 Uiso 1 1 calc R U . . .
H33C H 0.1522 1.1159 0.0597 0.066 Uiso 1 1 calc R U . . .
N1 N 0.3733(9) 0.4920(7) 0.3190(5) 0.0278(16) Uani 1 1 d . . . . .
Si1 Si 0.0217(3) 0.8246(3) 0.37935(16) 0.0275(5) Uani 1 1 d . . . . .
Si2 Si 0.0798(3) 1.0876(2) 0.20057(17) 0.0277(5) Uani 1 1 d . . . . .
U1 U 0.38521(3) 0.71121(2) 0.22599(2) 0.01435(12) 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 1.405(11) . ?
C1 C5 1.432(12) . ?
C1 C6 1.501(11) . ?
C1 U1 2.809(8) . ?
C2 C3 1.417(12) . ?
C2 C7 1.520(13) . ?
C2 U1 2.810(8) . ?
C3 C4 1.431(12) . ?
C3 C8 1.494(11) . ?
C3 U1 2.795(8) . ?
C4 C5 1.406(11) . ?
C4 C9 1.506(11) . ?
C4 U1 2.784(8) . ?
C5 C10 1.517(11) . ?
C5 U1 2.773(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C15 1.417(11) . ?
C11 C12 1.423(12) . ?
C11 C16 1.494(12) . ?
C11 U1 2.771(8) . ?
C12 C13 1.415(12) . ?
C12 C17 1.492(12) . ?
C12 U1 2.791(9) . ?
C13 C14 1.433(12) . ?
C13 C18 1.519(12) . ?
C13 U1 2.834(9) . ?
C14 C15 1.423(11) . ?
C14 C19 1.509(11) . ?
C14 U1 2.820(8) . ?
C15 C20 1.496(11) . ?
C15 U1 2.754(9) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N1 1.328(12) . ?
C21 C22 1.393(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.344(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.350(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(15) . ?
C24 H24 0.9500 . ?
C25 N1 1.367(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.340(11) . ?
C26 Si1 1.856(8) . ?
C26 U1 2.369(8) . ?
C27 Si2 1.868(8) . ?
C27 U1 2.346(8) . ?
C28 Si1 1.875(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si1 1.888(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si1 1.891(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si2 1.875(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si2 1.898(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si2 1.894(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N1 U1 2.625(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
C2 C1 C5 107.8(7) . . ?
C2 C1 C6 125.6(8) . . ?
C5 C1 C6 126.0(8) . . ?
C2 C1 U1 75.5(5) . . ?
C5 C1 U1 73.7(4) . . ?
C6 C1 U1 123.4(6) . . ?
C1 C2 C3 108.6(8) . . ?
C1 C2 C7 125.4(8) . . ?
C3 C2 C7 125.6(7) . . ?
C1 C2 U1 75.5(5) . . ?
C3 C2 U1 74.8(5) . . ?
C7 C2 U1 121.8(5) . . ?
C2 C3 C4 107.6(7) . . ?
C2 C3 C8 125.9(8) . . ?
C4 C3 C8 125.8(8) . . ?
C2 C3 U1 76.0(4) . . ?
C4 C3 U1 74.7(4) . . ?
C8 C3 U1 122.9(5) . . ?
C5 C4 C3 107.9(7) . . ?
C5 C4 C9 127.5(8) . . ?
C3 C4 C9 123.5(7) . . ?
C5 C4 U1 74.9(4) . . ?
C3 C4 U1 75.6(4) . . ?
C9 C4 U1 125.1(5) . . ?
C4 C5 C1 108.1(7) . . ?
C4 C5 C10 124.3(8) . . ?
C1 C5 C10 126.2(8) . . ?
C4 C5 U1 75.8(4) . . ?
C1 C5 U1 76.5(4) . . ?
C10 C5 U1 124.7(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 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 . . ?
C15 C11 C12 108.2(7) . . ?
C15 C11 C16 127.7(8) . . ?
C12 C11 C16 123.5(8) . . ?
C15 C11 U1 74.5(5) . . ?
C12 C11 U1 75.9(5) . . ?
C16 C11 U1 122.7(6) . . ?
C13 C12 C11 108.7(7) . . ?
C13 C12 C17 123.9(8) . . ?
C11 C12 C17 126.5(8) . . ?
C13 C12 U1 77.2(5) . . ?
C11 C12 U1 74.4(5) . . ?
C17 C12 U1 123.5(6) . . ?
C12 C13 C14 107.1(7) . . ?
C12 C13 C18 128.3(8) . . ?
C14 C13 C18 123.7(8) . . ?
C12 C13 U1 73.7(5) . . ?
C14 C13 U1 74.8(5) . . ?
C18 C13 U1 125.9(6) . . ?
C15 C14 C13 108.5(7) . . ?
C15 C14 C19 126.9(8) . . ?
C13 C14 C19 123.8(8) . . ?
C15 C14 U1 72.6(5) . . ?
C13 C14 U1 75.9(5) . . ?
C19 C14 U1 125.3(6) . . ?
C11 C15 C14 107.5(7) . . ?
C11 C15 C20 124.1(8) . . ?
C14 C15 C20 128.1(8) . . ?
C11 C15 U1 75.8(5) . . ?
C14 C15 U1 77.8(5) . . ?
C20 C15 U1 117.4(6) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 124.4(11) . . ?
N1 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
C23 C22 C21 118.1(11) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C22 C23 C24 121.1(10) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 118.1(10) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
N1 C25 C24 122.7(10) . . ?
N1 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C27 C26 Si1 136.0(6) . . ?
C27 C26 U1 72.5(5) . . ?
Si1 C26 U1 151.5(4) . . ?
C26 C27 Si2 130.2(6) . . ?
C26 C27 U1 74.4(5) . . ?
Si2 C27 U1 155.3(4) . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 N1 C25 115.6(8) . . ?
C21 N1 U1 120.1(7) . . ?
C25 N1 U1 124.0(6) . . ?
C26 Si1 C28 110.6(5) . . ?
C26 Si1 C29 109.8(5) . . ?
C28 Si1 C29 108.6(6) . . ?
C26 Si1 C30 118.2(5) . . ?
C28 Si1 C30 103.4(5) . . ?
C29 Si1 C30 105.7(6) . . ?
C27 Si2 C31 111.8(4) . . ?
C27 Si2 C33 114.7(4) . . ?
C31 Si2 C33 105.0(5) . . ?
C27 Si2 C32 110.6(4) . . ?
C31 Si2 C32 109.0(5) . . ?
C33 Si2 C32 105.4(6) . . ?
C27 U1 C26 33.0(3) . . ?
C27 U1 N1 118.8(3) . . ?
C26 U1 N1 86.3(3) . . ?
C27 U1 C15 94.4(3) . . ?
C26 U1 C15 118.8(3) . . ?
N1 U1 C15 121.0(2) . . ?
C27 U1 C11 79.2(3) . . ?
C26 U1 C11 93.7(3) . . ?
N1 U1 C11 107.0(2) . . ?
C15 U1 C11 29.7(2) . . ?
C27 U1 C5 129.0(3) . . ?
C26 U1 C5 128.1(3) . . ?
N1 U1 C5 88.0(2) . . ?
C15 U1 C5 108.1(3) . . ?
C11 U1 C5 136.9(3) . . ?
C27 U1 C4 109.5(3) . . ?
C26 U1 C4 126.5(3) . . ?
N1 U1 C4 117.3(2) . . ?
C15 U1 C4 90.5(2) . . ?
C11 U1 C4 119.6(2) . . ?
C5 U1 C4 29.3(2) . . ?
C27 U1 C12 97.3(3) . . ?
C26 U1 C12 96.7(3) . . ?
N1 U1 C12 77.8(3) . . ?
C15 U1 C12 49.0(2) . . ?
C11 U1 C12 29.6(2) . . ?
C5 U1 C12 132.1(3) . . ?
C4 U1 C12 133.4(3) . . ?
C27 U1 C3 82.1(3) . . ?
C26 U1 C3 97.0(3) . . ?
N1 U1 C3 126.1(2) . . ?
C15 U1 C3 104.1(2) . . ?
C11 U1 C3 126.2(2) . . ?
C5 U1 C3 48.7(2) . . ?
C4 U1 C3 29.7(2) . . ?
C12 U1 C3 153.1(3) . . ?
C27 U1 C1 109.7(3) . . ?
C26 U1 C1 99.1(3) . . ?
N1 U1 C1 78.0(2) . . ?
C15 U1 C1 137.1(2) . . ?
C11 U1 C1 166.5(3) . . ?
C5 U1 C1 29.7(2) . . ?
C4 U1 C1 48.5(2) . . ?
C12 U1 C1 150.1(2) . . ?
C3 U1 C1 48.3(2) . . ?
C27 U1 C2 82.7(3) . . ?
C26 U1 C2 82.0(3) . . ?
N1 U1 C2 100.1(2) . . ?
C15 U1 C2 133.4(2) . . ?
C11 U1 C2 152.2(2) . . ?
C5 U1 C2 48.5(2) . . ?
C4 U1 C2 48.5(3) . . ?
C12 U1 C2 177.6(2) . . ?
C3 U1 C2 29.3(2) . . ?
C1 U1 C2 29.0(2) . . ?
C27 U1 C14 123.6(3) . . ?
C26 U1 C14 141.6(2) . . ?
N1 U1 C14 98.1(3) . . ?
C15 U1 C14 29.6(2) . . ?
C11 U1 C14 48.4(2) . . ?
C5 U1 C14 90.3(2) . . ?
C4 U1 C14 85.3(2) . . ?
C12 U1 C14 48.2(3) . . ?
C3 U1 C14 110.3(3) . . ?
C1 U1 C14 119.2(2) . . ?
C2 U1 C14 133.7(2) . . ?

_refine_diff_density_max         2.988
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.316

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

data_compound7
_audit_block_doi                 10.5517/ccdc.csd.cc1m76jl
_database_code_depnum_ccdc_archive 'CCDC 1496479'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H54 Si2 U'
_chemical_formula_sum            'C40 H54 Si2 U'
_chemical_formula_weight         829.04

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'
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      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                   10.010(7)
_cell_length_b                   11.707(11)
_cell_length_c                   17.678(12)
_cell_angle_alpha                82.996(17)
_cell_angle_beta                 76.372(12)
_cell_angle_gamma                65.074(11)
_cell_volume                     1825(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2459
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.03

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.538
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12571
_diffrn_reflns_av_unetI/netI     0.1764
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         27.776
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8419
_reflns_number_gt                5753
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0794P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8419
_refine_ls_number_parameters     408
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1972
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_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 0.7583(12) 0.3979(12) 0.7403(6) 0.028(3) Uani 1 1 d . . . . .
C2 C 0.8309(13) 0.3333(13) 0.8011(6) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.9206(12) 0.2058(12) 0.7794(6) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.8967(11) 0.1918(10) 0.7060(6) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.7967(12) 0.3099(12) 0.6811(6) 0.029(3) Uani 1 1 d . . . . .
C6 C 0.6692(15) 0.5356(13) 0.7335(8) 0.042(3) Uani 1 1 d . . . . .
H6A H 0.6358 0.5723 0.7851 0.062 Uiso 1 1 calc R U . . .
H6B H 0.5813 0.5511 0.7119 0.062 Uiso 1 1 calc R U . . .
H6C H 0.7318 0.5743 0.6990 0.062 Uiso 1 1 calc R U . . .
C7 C 0.8266(15) 0.3946(13) 0.8720(6) 0.038(3) Uani 1 1 d . . . . .
H7A H 0.9214 0.4035 0.8667 0.056 Uiso 1 1 calc R U . . .
H7B H 0.8128 0.3422 0.9183 0.056 Uiso 1 1 calc R U . . .
H7C H 0.7427 0.4779 0.8773 0.056 Uiso 1 1 calc R U . . .
C8 C 1.0375(13) 0.1038(12) 0.8203(7) 0.036(3) Uani 1 1 d . . . . .
H8A H 1.0293 0.0234 0.8198 0.054 Uiso 1 1 calc R U . . .
H8B H 1.0198 0.1272 0.8743 0.054 Uiso 1 1 calc R U . . .
H8C H 1.1385 0.0953 0.7932 0.054 Uiso 1 1 calc R U . . .
C9 C 0.9788(13) 0.0733(13) 0.6601(7) 0.039(3) Uani 1 1 d . . . . .
H9A H 1.0874 0.0451 0.6555 0.059 Uiso 1 1 calc R U . . .
H9B H 0.9553 0.0900 0.6080 0.059 Uiso 1 1 calc R U . . .
H9C H 0.9473 0.0075 0.6868 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7496(13) 0.3461(12) 0.6056(6) 0.031(3) Uani 1 1 d . . . . .
H10A H 0.6413 0.3988 0.6144 0.046 Uiso 1 1 calc R U . . .
H10B H 0.7715 0.2701 0.5784 0.046 Uiso 1 1 calc R U . . .
H10C H 0.8046 0.3933 0.5739 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5052(13) 0.2053(11) 0.9571(6) 0.028(3) Uani 1 1 d . . . . .
C12 C 0.6577(13) 0.1162(12) 0.9459(6) 0.029(3) Uani 1 1 d . . . . .
C13 C 0.6697(13) 0.0215(11) 0.8985(6) 0.033(3) Uani 1 1 d . . . . .
C14 C 0.5323(13) 0.0518(11) 0.8799(6) 0.030(3) Uani 1 1 d . . . . .
C15 C 0.4277(12) 0.1662(12) 0.9165(6) 0.028(3) Uani 1 1 d . . . . .
C16 C 0.4413(15) 0.3163(13) 1.0095(7) 0.040(3) Uani 1 1 d . . . . .
H16A H 0.3360 0.3672 1.0062 0.060 Uiso 1 1 calc R U . . .
H16B H 0.4994 0.3679 0.9931 0.060 Uiso 1 1 calc R U . . .
H16C H 0.4469 0.2861 1.0634 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7761(15) 0.1094(15) 0.9877(7) 0.043(3) Uani 1 1 d . . . . .
H17A H 0.7437 0.0969 1.0437 0.064 Uiso 1 1 calc R U . . .
H17B H 0.7903 0.1882 0.9784 0.064 Uiso 1 1 calc R U . . .
H17C H 0.8713 0.0388 0.9682 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8065(14) -0.0980(13) 0.8715(8) 0.045(3) Uani 1 1 d . . . . .
H18A H 0.7836 -0.1714 0.8901 0.067 Uiso 1 1 calc R U . . .
H18B H 0.8912 -0.1029 0.8924 0.067 Uiso 1 1 calc R U . . .
H18C H 0.8332 -0.0969 0.8145 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4880(14) -0.0312(12) 0.8402(7) 0.035(3) Uani 1 1 d . . . . .
H19A H 0.5722 -0.0780 0.7990 0.053 Uiso 1 1 calc R U . . .
H19B H 0.4004 0.0216 0.8174 0.053 Uiso 1 1 calc R U . . .
H19C H 0.4626 -0.0906 0.8785 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2620(13) 0.2265(12) 0.9164(7) 0.034(3) Uani 1 1 d . . . . .
H20A H 0.2474 0.2382 0.8626 0.051 Uiso 1 1 calc R U . . .
H20B H 0.2166 0.3085 0.9412 0.051 Uiso 1 1 calc R U . . .
H20C H 0.2142 0.1720 0.9453 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5463(13) 0.1846(11) 0.6979(6) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.4276(12) 0.2934(11) 0.6838(6) 0.025(2) Uani 1 1 d . . . . .
C23 C 0.3620(11) 0.4113(10) 0.7307(6) 0.021(2) Uani 1 1 d . . . . .
C24 C 0.4056(12) 0.4216(10) 0.7954(6) 0.024(2) Uani 1 1 d . U . . .
C25 C 0.7266(14) 0.0352(13) 0.5407(7) 0.039(3) Uani 1 1 d . . . . .
H25A H 0.7763 -0.0512 0.5221 0.058 Uiso 1 1 calc R U . . .
H25B H 0.8027 0.0673 0.5407 0.058 Uiso 1 1 calc R U . . .
H25C H 0.6592 0.0888 0.5064 0.058 Uiso 1 1 calc R U . . .
C26 C 0.4662(14) -0.0183(13) 0.6356(8) 0.043(3) Uani 1 1 d . . . . .
H26A H 0.4118 0.0318 0.5953 0.064 Uiso 1 1 calc R U . . .
H26B H 0.3954 -0.0081 0.6858 0.064 Uiso 1 1 calc R U . . .
H26C H 0.5146 -0.1074 0.6220 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3516(12) 0.3038(9) 0.6173(6) 0.022(2) Uani 1 1 d . . . . .
C28 C 0.4239(13) 0.3158(11) 0.5409(6) 0.029(3) Uani 1 1 d . . . . .
H28 H 0.5198 0.3187 0.5309 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3554(14) 0.3234(12) 0.4792(7) 0.034(3) Uani 1 1 d . . . . .
H29 H 0.4058 0.3309 0.4273 0.040 Uiso 1 1 calc R U . . .
C30 C 0.2177(15) 0.3202(13) 0.4922(7) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.1709 0.3261 0.4501 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1461(17) 0.3082(16) 0.5695(9) 0.058(4) Uani 1 1 d . . . . .
H31 H 0.0493 0.3067 0.5796 0.070 Uiso 1 1 calc R U . . .
C32 C 0.2116(12) 0.2987(11) 0.6288(7) 0.028(3) Uani 1 1 d . . . . .
H32 H 0.1615 0.2883 0.6802 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2461(11) 0.5254(11) 0.6961(6) 0.025(2) Uani 1 1 d . . . . .
C34 C 0.2880(13) 0.5950(11) 0.6361(7) 0.033(3) Uani 1 1 d . . . . .
H34 H 0.3919 0.5693 0.6134 0.040 Uiso 1 1 calc R U . . .
C35 C 0.1849(14) 0.7023(12) 0.6066(7) 0.036(3) Uani 1 1 d . . . . .
H35 H 0.2174 0.7506 0.5653 0.044 Uiso 1 1 calc R U . . .
C36 C 0.0356(14) 0.7372(12) 0.6384(7) 0.039(3) Uani 1 1 d . . . . .
H36 H -0.0371 0.8089 0.6178 0.047 Uiso 1 1 calc R U . . .
C37 C -0.0088(14) 0.6711(14) 0.6982(7) 0.041(3) Uani 1 1 d . . . . .
H37 H -0.1129 0.6987 0.7211 0.050 Uiso 1 1 calc R U . . .
C38 C 0.0945(14) 0.5626(13) 0.7276(8) 0.040(3) Uani 1 1 d . . . . .
H38 H 0.0610 0.5146 0.7688 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2726(14) 0.7289(12) 0.7992(7) 0.040(3) Uani 1 1 d . . . . .
H39A H 0.1939 0.7453 0.7701 0.060 Uiso 1 1 calc R U . . .
H39B H 0.3638 0.7277 0.7629 0.060 Uiso 1 1 calc R U . . .
H39C H 0.2379 0.7954 0.8369 0.060 Uiso 1 1 calc R U . . .
C40 C 0.1339(14) 0.5867(13) 0.9222(7) 0.045(4) Uani 1 1 d . . . . .
H40A H 0.0811 0.6721 0.9425 0.068 Uiso 1 1 calc R U . . .
H40B H 0.1572 0.5255 0.9655 0.068 Uiso 1 1 calc R U . . .
H40C H 0.0698 0.5697 0.8950 0.068 Uiso 1 1 calc R U . . .
Si1 Si 0.6138(4) 0.0370(3) 0.64307(18) 0.0283(7) Uani 1 1 d . . . . .
H1 H 0.712(13) -0.059(12) 0.687(6) 0.034 Uiso 1 1 d . U . . .
Si2 Si 0.3152(4) 0.5725(3) 0.85206(18) 0.0313(8) Uani 1 1 d . . . . .
H2 H 0.408(13) 0.584(12) 0.892(7) 0.038 Uiso 1 1 d . U . . .
U1 U 0.62427(4) 0.23339(4) 0.80369(2) 0.02117(14) 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 1.401(16) . ?
C1 C5 1.429(16) . ?
C1 C6 1.483(18) . ?
C1 U1 2.776(12) . ?
C2 C3 1.425(17) . ?
C2 C7 1.502(15) . ?
C2 U1 2.762(13) . ?
C3 C4 1.414(14) . ?
C3 C8 1.526(16) . ?
C3 U1 2.777(11) . ?
C4 C5 1.414(16) . ?
C4 C9 1.503(16) . ?
C4 U1 2.742(9) . ?
C5 C10 1.474(15) . ?
C5 U1 2.747(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C15 1.403(16) . ?
C11 C12 1.423(16) . ?
C11 C16 1.507(16) . ?
C11 U1 2.734(10) . ?
C12 C13 1.418(17) . ?
C12 C17 1.509(16) . ?
C12 U1 2.736(11) . ?
C13 C14 1.378(17) . ?
C13 C18 1.517(16) . ?
C13 U1 2.750(12) . ?
C14 C15 1.421(16) . ?
C14 C19 1.521(17) . ?
C14 U1 2.747(12) . ?
C15 C20 1.504(16) . ?
C15 U1 2.745(11) . ?
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 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 1.372(15) . ?
C21 Si1 1.870(11) . ?
C21 U1 2.400(11) . ?
C22 C23 1.510(15) . ?
C22 C27 1.513(15) . ?
C22 U1 3.049(11) . ?
C23 C24 1.352(15) . ?
C23 C33 1.527(15) . ?
C23 U1 3.038(11) . ?
C24 Si2 1.897(11) . ?
C24 U1 2.382(11) . ?
C25 Si1 1.891(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si1 1.881(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.393(15) . ?
C27 C28 1.395(14) . ?
C28 C29 1.394(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.359(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.407(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.332(19) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.354(16) . ?
C33 C38 1.381(16) . ?
C34 C35 1.383(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.335(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(18) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 Si2 1.877(13) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 Si2 1.896(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Si1 H1 1.43(12) . ?
Si2 H2 1.35(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.2(11) . . ?
C2 C1 C6 126.7(11) . . ?
C5 C1 C6 124.9(11) . . ?
C2 C1 U1 74.8(7) . . ?
C5 C1 U1 73.9(7) . . ?
C6 C1 U1 122.0(7) . . ?
C1 C2 C3 108.3(10) . . ?
C1 C2 C7 124.4(12) . . ?
C3 C2 C7 126.9(11) . . ?
C1 C2 U1 75.9(7) . . ?
C3 C2 U1 75.7(7) . . ?
C7 C2 U1 120.1(8) . . ?
C4 C3 C2 107.5(10) . . ?
C4 C3 C8 124.1(10) . . ?
C2 C3 C8 128.0(10) . . ?
C4 C3 U1 73.8(6) . . ?
C2 C3 U1 74.5(7) . . ?
C8 C3 U1 123.1(8) . . ?
C5 C4 C3 108.5(10) . . ?
C5 C4 C9 126.9(11) . . ?
C3 C4 C9 124.3(10) . . ?
C5 C4 U1 75.2(6) . . ?
C3 C4 U1 76.5(6) . . ?
C9 C4 U1 119.7(8) . . ?
C4 C5 C1 107.4(10) . . ?
C4 C5 C10 128.8(10) . . ?
C1 C5 C10 123.4(11) . . ?
C4 C5 U1 74.9(6) . . ?
C1 C5 U1 76.2(6) . . ?
C10 C5 U1 120.0(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 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 . . ?
C15 C11 C12 108.7(10) . . ?
C15 C11 C16 127.7(11) . . ?
C12 C11 C16 123.5(11) . . ?
C15 C11 U1 75.6(6) . . ?
C12 C11 U1 75.0(6) . . ?
C16 C11 U1 119.2(8) . . ?
C13 C12 C11 106.2(11) . . ?
C13 C12 C17 125.8(11) . . ?
C11 C12 C17 127.0(11) . . ?
C13 C12 U1 75.6(6) . . ?
C11 C12 U1 74.8(6) . . ?
C17 C12 U1 123.5(8) . . ?
C14 C13 C12 109.4(10) . . ?
C14 C13 C18 122.5(12) . . ?
C12 C13 C18 128.1(12) . . ?
C14 C13 U1 75.4(7) . . ?
C12 C13 U1 74.5(7) . . ?
C18 C13 U1 117.7(7) . . ?
C13 C14 C15 108.3(11) . . ?
C13 C14 C19 127.1(11) . . ?
C15 C14 C19 123.7(11) . . ?
C13 C14 U1 75.6(7) . . ?
C15 C14 U1 74.9(7) . . ?
C19 C14 U1 124.0(7) . . ?
C11 C15 C14 107.4(10) . . ?
C11 C15 C20 127.1(11) . . ?
C14 C15 C20 125.3(11) . . ?
C11 C15 U1 74.7(6) . . ?
C14 C15 U1 75.1(6) . . ?
C20 C15 U1 120.0(7) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si1 123.1(9) . . ?
C22 C21 U1 104.5(7) . . ?
Si1 C21 U1 132.3(6) . . ?
C21 C22 C23 124.8(10) . . ?
C21 C22 C27 121.0(10) . . ?
C23 C22 C27 114.2(9) . . ?
C21 C22 U1 49.6(6) . . ?
C23 C22 U1 75.2(6) . . ?
C27 C22 U1 170.2(7) . . ?
C24 C23 C22 124.7(10) . . ?
C24 C23 C33 120.7(9) . . ?
C22 C23 C33 114.5(9) . . ?
C24 C23 U1 49.1(6) . . ?
C22 C23 U1 76.0(6) . . ?
C33 C23 U1 165.2(8) . . ?
C23 C24 Si2 122.1(8) . . ?
C23 C24 U1 105.5(7) . . ?
Si2 C24 U1 131.7(6) . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 117.7(10) . . ?
C32 C27 C22 122.4(9) . . ?
C28 C27 C22 119.8(10) . . ?
C29 C28 C27 120.1(11) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 121.0(11) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 118.3(12) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 121.2(14) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C27 121.7(12) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?
C34 C33 C38 118.2(11) . . ?
C34 C33 C23 121.6(9) . . ?
C38 C33 C23 120.2(10) . . ?
C33 C34 C35 122.4(11) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C34 118.5(12) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C37 C36 C35 120.4(12) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 121.2(12) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 119.3(13) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 Si1 C26 116.3(5) . . ?
C21 Si1 C25 116.2(6) . . ?
C26 Si1 C25 105.9(6) . . ?
C21 Si1 H1 105(5) . . ?
C26 Si1 H1 106(5) . . ?
C25 Si1 H1 107(4) . . ?
C39 Si2 C40 106.0(6) . . ?
C39 Si2 C24 120.2(5) . . ?
C40 Si2 C24 112.2(6) . . ?
C39 Si2 H2 96(5) . . ?
C40 Si2 H2 109(5) . . ?
C24 Si2 H2 113(5) . . ?
C24 U1 C21 79.7(4) . . ?
C24 U1 C11 89.5(4) . . ?
C21 U1 C11 123.8(4) . . ?
C24 U1 C12 119.0(4) . . ?
C21 U1 C12 130.7(4) . . ?
C11 U1 C12 30.2(3) . . ?
C24 U1 C4 122.1(3) . . ?
C21 U1 C4 88.0(3) . . ?
C11 U1 C4 140.3(3) . . ?
C12 U1 C4 111.8(3) . . ?
C24 U1 C15 83.2(4) . . ?
C21 U1 C15 94.1(4) . . ?
C11 U1 C15 29.7(3) . . ?
C12 U1 C15 49.5(3) . . ?
C4 U1 C15 154.5(4) . . ?
C24 U1 C5 92.2(4) . . ?
C21 U1 C5 80.7(4) . . ?
C11 U1 C5 155.3(4) . . ?
C12 U1 C5 136.8(4) . . ?
C4 U1 C5 29.9(3) . . ?
C15 U1 C5 173.6(3) . . ?
C24 U1 C14 108.0(4) . . ?
C21 U1 C14 82.3(4) . . ?
C11 U1 C14 49.1(3) . . ?
C12 U1 C14 49.2(4) . . ?
C4 U1 C14 126.2(3) . . ?
C15 U1 C14 30.0(3) . . ?
C5 U1 C14 150.7(3) . . ?
C24 U1 C13 132.0(3) . . ?
C21 U1 C13 102.5(4) . . ?
C11 U1 C13 49.0(3) . . ?
C12 U1 C13 30.0(4) . . ?
C4 U1 C13 106.0(3) . . ?
C15 U1 C13 48.8(3) . . ?
C5 U1 C13 135.8(3) . . ?
C14 U1 C13 29.0(3) . . ?
C24 U1 C2 100.4(4) . . ?
C21 U1 C2 129.8(4) . . ?
C11 U1 C2 106.4(3) . . ?
C12 U1 C2 93.6(4) . . ?
C4 U1 C2 49.2(3) . . ?
C15 U1 C2 136.0(3) . . ?
C5 U1 C2 49.2(3) . . ?
C14 U1 C2 140.9(4) . . ?
C13 U1 C2 112.5(4) . . ?
C24 U1 C1 80.1(4) . . ?
C21 U1 C1 105.3(4) . . ?
C11 U1 C1 127.0(3) . . ?
C12 U1 C1 122.1(4) . . ?
C4 U1 C1 49.1(3) . . ?
C15 U1 C1 151.6(4) . . ?
C5 U1 C1 30.0(3) . . ?
C14 U1 C1 170.0(3) . . ?
C13 U1 C1 141.0(4) . . ?
C2 U1 C1 29.3(3) . . ?
C24 U1 C3 128.1(4) . . ?
C21 U1 C3 117.3(3) . . ?
C11 U1 C3 112.6(3) . . ?
C12 U1 C3 87.8(3) . . ?
C4 U1 C3 29.7(3) . . ?
C15 U1 C3 137.2(3) . . ?
C5 U1 C3 49.1(3) . . ?
C14 U1 C3 122.2(4) . . ?
C13 U1 C3 94.1(4) . . ?
C2 U1 C3 29.8(3) . . ?
C1 U1 C3 48.7(3) . . ?

_refine_diff_density_max         2.893
_refine_diff_density_min         -5.082
_refine_diff_density_rms         0.296

####################################################################### 
# 
# 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_compound6
_audit_block_doi                 10.5517/ccdc.csd.cc1m76km
_database_code_depnum_ccdc_archive 'CCDC 1496480'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H98 U2'
_chemical_formula_sum            'C82 H98 U2'
_chemical_formula_weight         1559.66

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'
U U -9.6767 9.6646 '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                   11.201(15)
_cell_length_b                   15.69(2)
_cell_length_c                   19.70(3)
_cell_angle_alpha                88.63(2)
_cell_angle_beta                 81.50(3)
_cell_angle_gamma                89.31(2)
_cell_volume                     3423(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5129
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.88

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.769
_shelx_estimated_absorpt_T_min   0.449
_shelx_estimated_absorpt_T_max   0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18455
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             12239
_reflns_number_gt                8685
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0413P)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         12239
_refine_ls_number_parameters     781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_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 -0.1047(7) -0.0010(5) 0.3099(5) 0.034(2) Uani 1 1 d . . . . .
C2 C -0.1582(7) 0.0040(5) 0.2499(5) 0.032(2) Uani 1 1 d . . . . .
C3 C -0.0758(8) -0.0243(5) 0.1951(5) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.0325(7) -0.0488(5) 0.2196(5) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.0152(7) -0.0342(5) 0.2918(5) 0.035(2) Uani 1 1 d . . . . .
C6 C -0.1653(9) 0.0188(6) 0.3811(5) 0.050(3) Uani 1 1 d . . . . .
H6A H -0.1099 0.0056 0.4141 0.075 Uiso 1 1 calc R U . . .
H6B H -0.2382 -0.0157 0.3924 0.075 Uiso 1 1 calc R U . . .
H6C H -0.1874 0.0794 0.3833 0.075 Uiso 1 1 calc R U . . .
C7 C -0.2885(7) 0.0248(5) 0.2478(6) 0.047(3) Uani 1 1 d . . . . .
H7A H -0.3348 -0.0281 0.2505 0.071 Uiso 1 1 calc R U . . .
H7B H -0.2963 0.0556 0.2047 0.071 Uiso 1 1 calc R U . . .
H7C H -0.3195 0.0606 0.2867 0.071 Uiso 1 1 calc R U . . .
C8 C -0.1002(9) -0.0331(5) 0.1227(5) 0.052(3) Uani 1 1 d . . . . .
H8A H -0.0278 -0.0554 0.0943 0.078 Uiso 1 1 calc R U . . .
H8B H -0.1213 0.0228 0.1044 0.078 Uiso 1 1 calc R U . . .
H8C H -0.1673 -0.0724 0.1221 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1402(8) -0.0945(6) 0.1820(6) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.1353 -0.1554 0.1942 0.079 Uiso 1 1 calc R U . . .
H9B H 0.2142 -0.0711 0.1950 0.079 Uiso 1 1 calc R U . . .
H9C H 0.1413 -0.0867 0.1325 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1031(8) -0.0646(5) 0.3371(5) 0.046(3) Uani 1 1 d . . . . .
H10A H 0.0741 -0.0487 0.3845 0.069 Uiso 1 1 calc R U . . .
H10B H 0.1818 -0.0384 0.3218 0.069 Uiso 1 1 calc R U . . .
H10C H 0.1114 -0.1268 0.3347 0.069 Uiso 1 1 calc R U . . .
C11 C 0.0499(7) 0.3011(5) 0.2167(4) 0.0281(19) Uani 1 1 d . . . . .
C12 C -0.0444(7) 0.2887(4) 0.2725(4) 0.0266(19) Uani 1 1 d . . . . .
C13 C -0.1458(7) 0.2567(5) 0.2467(4) 0.0278(19) Uani 1 1 d . . . . .
C14 C -0.1127(8) 0.2469(4) 0.1742(5) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.0062(7) 0.2755(5) 0.1575(4) 0.0265(19) Uani 1 1 d . . . . .
C16 C 0.1696(7) 0.3432(5) 0.2188(4) 0.035(2) Uani 1 1 d . . . . .
H16A H 0.2350 0.3061 0.1976 0.052 Uiso 1 1 calc R U . . .
H16B H 0.1794 0.3530 0.2666 0.052 Uiso 1 1 calc R U . . .
H16C H 0.1721 0.3979 0.1935 0.052 Uiso 1 1 calc R U . . .
C17 C -0.0447(8) 0.3131(5) 0.3459(4) 0.035(2) Uani 1 1 d . . . . .
H17A H -0.1073 0.3564 0.3584 0.053 Uiso 1 1 calc R U . . .
H17B H 0.0343 0.3361 0.3511 0.053 Uiso 1 1 calc R U . . .
H17C H -0.0611 0.2626 0.3759 0.053 Uiso 1 1 calc R U . . .
C18 C -0.2677(7) 0.2432(5) 0.2889(5) 0.035(2) Uani 1 1 d . . . . .
H18A H -0.2598 0.2038 0.3274 0.052 Uiso 1 1 calc R U . . .
H18B H -0.3226 0.2191 0.2602 0.052 Uiso 1 1 calc R U . . .
H18C H -0.3000 0.2979 0.3067 0.052 Uiso 1 1 calc R U . . .
C19 C -0.1942(9) 0.2192(6) 0.1253(5) 0.048(3) Uani 1 1 d . . . . .
H19A H -0.2666 0.1930 0.1511 0.073 Uiso 1 1 calc R U . . .
H19B H -0.1518 0.1776 0.0939 0.073 Uiso 1 1 calc R U . . .
H19C H -0.2176 0.2688 0.0990 0.073 Uiso 1 1 calc R U . . .
C20 C 0.0736(8) 0.2898(5) 0.0854(4) 0.039(2) Uani 1 1 d . . . . .
H20A H 0.0587 0.3482 0.0697 0.058 Uiso 1 1 calc R U . . .
H20B H 0.0452 0.2493 0.0544 0.058 Uiso 1 1 calc R U . . .
H20C H 0.1603 0.2812 0.0858 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1810(7) 0.0916(5) 0.0647(4) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.2335 0.1329 0.0370 0.051 Uiso 1 1 calc R U . . .
H21B H 0.0988 0.0974 0.0537 0.051 Uiso 1 1 calc R U . . .
H21C H 0.2113 0.0337 0.0546 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1803(7) 0.1082(4) 0.1396(4) 0.0263(18) Uani 1 1 d . . . . .
C23 C 0.2823(7) 0.1212(5) 0.1661(4) 0.0258(18) Uani 1 1 d . . . . .
C24 C 0.2901(7) 0.1327(5) 0.2408(4) 0.0289(19) Uani 1 1 d . . . . .
C25 C 0.1900(7) 0.1496(5) 0.2870(4) 0.0253(18) Uani 1 1 d . . . . .
C26 C 0.4004(7) 0.1250(5) 0.1182(4) 0.0300(19) Uani 1 1 d . . . . .
C27 C 0.4661(7) 0.0513(5) 0.0982(4) 0.033(2) Uani 1 1 d . . . . .
H27 H 0.4382 -0.0028 0.1160 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5733(8) 0.0574(6) 0.0517(5) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.6167 0.0068 0.0379 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6173(8) 0.1348(6) 0.0254(5) 0.045(2) Uani 1 1 d . . . . .
H29 H 0.6912 0.1375 -0.0051 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5535(7) 0.2081(6) 0.0437(5) 0.038(2) Uani 1 1 d . . . . .
H30 H 0.5822 0.2617 0.0252 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4445(7) 0.2032(5) 0.0904(5) 0.035(2) Uani 1 1 d . . . . .
H31 H 0.4007 0.2540 0.1031 0.042 Uiso 1 1 calc R U . . .
C32 C 0.4174(7) 0.1257(6) 0.2574(5) 0.043(2) Uani 1 1 d . . . . .
H32A H 0.4663 0.1717 0.2335 0.065 Uiso 1 1 calc R U . . .
H32B H 0.4524 0.0705 0.2424 0.065 Uiso 1 1 calc R U . . .
H32C H 0.4160 0.1303 0.3070 0.065 Uiso 1 1 calc R U . . .
C33 C 0.1977(6) 0.1738(5) 0.3591(4) 0.0217(17) Uani 1 1 d . . . . .
C34 C 0.2775(8) 0.2361(6) 0.3763(5) 0.042(2) Uani 1 1 d . . . . .
H34 H 0.3342 0.2615 0.3413 0.051 Uiso 1 1 calc R U . . .
C35 C 0.2742(9) 0.2601(7) 0.4425(5) 0.053(3) Uani 1 1 d . . . . .
H35 H 0.3296 0.3016 0.4528 0.063 Uiso 1 1 calc R U . . .
C36 C 0.1928(10) 0.2258(7) 0.4948(5) 0.056(3) Uani 1 1 d . . . . .
H36 H 0.1918 0.2443 0.5404 0.067 Uiso 1 1 calc R U . . .
C37 C 0.1119(9) 0.1644(6) 0.4811(5) 0.051(3) Uani 1 1 d . . . . .
H37 H 0.0557 0.1403 0.5171 0.061 Uiso 1 1 calc R U . . .
C38 C 0.1149(8) 0.1381(5) 0.4125(5) 0.037(2) Uani 1 1 d . . . . .
H38 H 0.0603 0.0960 0.4025 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5957(7) 0.4695(4) 0.3086(5) 0.0270(19) Uani 1 1 d . . . . .
C40 C 0.6162(8) 0.4517(5) 0.2389(5) 0.034(2) Uani 1 1 d . . . . .
C41 C 0.7383(8) 0.4748(5) 0.2131(4) 0.031(2) Uani 1 1 d . . . . .
C42 C 0.7922(7) 0.5076(4) 0.2681(5) 0.032(2) Uani 1 1 d . . . . .
C43 C 0.7029(7) 0.5048(5) 0.3280(4) 0.0270(19) Uani 1 1 d . . . . .
C44 C 0.4806(8) 0.4413(5) 0.3571(5) 0.044(2) Uani 1 1 d . . . . .
H44A H 0.4098 0.4697 0.3427 0.066 Uiso 1 1 calc R U . . .
H44B H 0.4873 0.4569 0.4043 0.066 Uiso 1 1 calc R U . . .
H44C H 0.4718 0.3793 0.3550 0.066 Uiso 1 1 calc R U . . .
C45 C 0.5341(9) 0.4049(5) 0.2007(5) 0.051(3) Uani 1 1 d . . . . .
H45A H 0.5234 0.3466 0.2196 0.076 Uiso 1 1 calc R U . . .
H45B H 0.5691 0.4029 0.1521 0.076 Uiso 1 1 calc R U . . .
H45C H 0.4557 0.4341 0.2051 0.076 Uiso 1 1 calc R U . . .
C46 C 0.8052(9) 0.4656(5) 0.1420(5) 0.052(3) Uani 1 1 d . . . . .
H46A H 0.8676 0.4214 0.1422 0.078 Uiso 1 1 calc R U . . .
H46B H 0.8430 0.5200 0.1261 0.078 Uiso 1 1 calc R U . . .
H46C H 0.7487 0.4495 0.1111 0.078 Uiso 1 1 calc R U . . .
C47 C 0.9216(7) 0.5307(5) 0.2649(6) 0.046(3) Uani 1 1 d . . . . .
H47A H 0.9703 0.4787 0.2673 0.069 Uiso 1 1 calc R U . . .
H47B H 0.9309 0.5669 0.3036 0.069 Uiso 1 1 calc R U . . .
H47C H 0.9487 0.5616 0.2217 0.069 Uiso 1 1 calc R U . . .
C48 C 0.7231(8) 0.5274(5) 0.3979(5) 0.045(3) Uani 1 1 d . . . . .
H48A H 0.8005 0.5034 0.4070 0.068 Uiso 1 1 calc R U . . .
H48B H 0.6578 0.5042 0.4316 0.068 Uiso 1 1 calc R U . . .
H48C H 0.7244 0.5896 0.4013 0.068 Uiso 1 1 calc R U . . .
C49 C 0.7726(8) 0.7533(5) 0.1809(5) 0.039(2) Uani 1 1 d . . . . .
C50 C 0.7743(7) 0.7604(5) 0.2516(5) 0.034(2) Uani 1 1 d . . . . .
C51 C 0.6598(7) 0.7906(5) 0.2824(4) 0.0292(19) Uani 1 1 d . . . . .
C52 C 0.5867(7) 0.8016(5) 0.2307(4) 0.0274(19) Uani 1 1 d . . . . .
C53 C 0.6570(8) 0.7788(5) 0.1679(5) 0.036(2) Uani 1 1 d . . . . .
C54 C 0.8775(9) 0.7285(6) 0.1290(6) 0.067(3) Uani 1 1 d . . . . .
H54A H 0.8482 0.7001 0.0909 0.100 Uiso 1 1 calc R U . . .
H54B H 0.9307 0.6896 0.1504 0.100 Uiso 1 1 calc R U . . .
H54C H 0.9224 0.7797 0.1116 0.100 Uiso 1 1 calc R U . . .
C55 C 0.8826(9) 0.7528(6) 0.2889(6) 0.058(3) Uani 1 1 d . . . . .
H55A H 0.8999 0.8085 0.3064 0.086 Uiso 1 1 calc R U . . .
H55B H 0.9527 0.7331 0.2572 0.086 Uiso 1 1 calc R U . . .
H55C H 0.8656 0.7117 0.3273 0.086 Uiso 1 1 calc R U . . .
C56 C 0.6261(9) 0.8134(5) 0.3561(5) 0.047(3) Uani 1 1 d . . . . .
H56A H 0.6407 0.7643 0.3855 0.070 Uiso 1 1 calc R U . . .
H56B H 0.5405 0.8295 0.3647 0.070 Uiso 1 1 calc R U . . .
H56C H 0.6752 0.8615 0.3663 0.070 Uiso 1 1 calc R U . . .
C57 C 0.4648(8) 0.8427(5) 0.2377(5) 0.044(3) Uani 1 1 d . . . . .
H57A H 0.4289 0.8423 0.2862 0.066 Uiso 1 1 calc R U . . .
H57B H 0.4131 0.8112 0.2112 0.066 Uiso 1 1 calc R U . . .
H57C H 0.4725 0.9018 0.2203 0.066 Uiso 1 1 calc R U . . .
C58 C 0.6160(12) 0.7936(6) 0.0994(5) 0.066(3) Uani 1 1 d . . . . .
H58A H 0.6355 0.8520 0.0830 0.099 Uiso 1 1 calc R U . . .
H58B H 0.5285 0.7854 0.1040 0.099 Uiso 1 1 calc R U . . .
H58C H 0.6570 0.7531 0.0664 0.099 Uiso 1 1 calc R U . . .
C59 C 0.5671(7) 0.5869(5) 0.0737(4) 0.035(2) Uani 1 1 d . . . . .
H59A H 0.5740 0.5254 0.0660 0.052 Uiso 1 1 calc R U . . .
H59B H 0.6462 0.6133 0.0604 0.052 Uiso 1 1 calc R U . . .
H59C H 0.5093 0.6120 0.0460 0.052 Uiso 1 1 calc R U . . .
C60 C 0.5239(7) 0.6020(5) 0.1485(4) 0.0274(19) Uani 1 1 d . . . . .
C61 C 0.4050(7) 0.6102(5) 0.1726(4) 0.0258(18) Uani 1 1 d . . . . .
C62 C 0.3526(7) 0.6227(5) 0.2470(4) 0.0288(19) Uani 1 1 d . . . . .
C63 C 0.4192(7) 0.6452(5) 0.2951(4) 0.0253(18) Uani 1 1 d . . . . .
C64 C 0.3142(7) 0.6075(5) 0.1239(4) 0.0277(19) Uani 1 1 d . . . . .
C65 C 0.2560(7) 0.6809(5) 0.1059(5) 0.035(2) Uani 1 1 d . . . . .
H65 H 0.2734 0.7333 0.1254 0.042 Uiso 1 1 calc R U . . .
C66 C 0.1741(8) 0.6806(6) 0.0608(5) 0.042(2) Uani 1 1 d . . . . .
H66 H 0.1385 0.7326 0.0479 0.051 Uiso 1 1 calc R U . . .
C67 C 0.1433(8) 0.6052(6) 0.0340(5) 0.043(2) Uani 1 1 d . . . . .
H67 H 0.0824 0.6042 0.0052 0.052 Uiso 1 1 calc R U . . .
C68 C 0.2019(8) 0.5308(6) 0.0496(5) 0.048(3) Uani 1 1 d . . . . .
H68 H 0.1846 0.4789 0.0294 0.058 Uiso 1 1 calc R U . . .
C69 C 0.2861(7) 0.5320(5) 0.0949(4) 0.033(2) Uani 1 1 d . . . . .
H69 H 0.3249 0.4804 0.1060 0.040 Uiso 1 1 calc R U . . .
C70 C 0.2167(7) 0.6072(6) 0.2643(5) 0.041(2) Uani 1 1 d . . . . .
H70A H 0.1944 0.6015 0.3142 0.061 Uiso 1 1 calc R U . . .
H70B H 0.1962 0.5547 0.2428 0.061 Uiso 1 1 calc R U . . .
H70C H 0.1725 0.6554 0.2471 0.061 Uiso 1 1 calc R U . . .
C71 C 0.3688(7) 0.6715(5) 0.3646(4) 0.031(2) Uani 1 1 d . . . . .
C72 C 0.4217(8) 0.6473(5) 0.4202(5) 0.037(2) Uani 1 1 d . . . . .
H72 H 0.4894 0.6098 0.4136 0.044 Uiso 1 1 calc R U . . .
C73 C 0.3804(9) 0.6756(6) 0.4868(5) 0.048(3) Uani 1 1 d . . . . .
H73 H 0.4184 0.6568 0.5246 0.058 Uiso 1 1 calc R U . . .
C74 C 0.2837(10) 0.7311(6) 0.4960(5) 0.055(3) Uani 1 1 d . . . . .
H74 H 0.2529 0.7497 0.5408 0.066 Uiso 1 1 calc R U . . .
C75 C 0.2313(9) 0.7599(6) 0.4409(5) 0.052(3) Uani 1 1 d . . . . .
H75 H 0.1676 0.8008 0.4470 0.063 Uiso 1 1 calc R U . . .
C76 C 0.2716(7) 0.7293(5) 0.3777(4) 0.035(2) Uani 1 1 d . . . . .
H76 H 0.2321 0.7479 0.3404 0.042 Uiso 1 1 calc R U . . .
C77 C 0.0943(10) 0.4581(7) 0.4613(6) 0.060(3) Uani 1 1 d . . . . .
H77 H 0.1598 0.4301 0.4342 0.072 Uiso 1 1 calc R U . . .
C78 C -0.0006(10) 0.4105(6) 0.4980(6) 0.058(3) Uani 1 1 d . . . . .
H78 H -0.0010 0.3500 0.4969 0.069 Uiso 1 1 calc R U . . .
C79 C -0.0914(10) 0.4545(6) 0.5350(5) 0.056(3) Uani 1 1 d . . . . .
H79 H -0.1566 0.4234 0.5598 0.067 Uiso 1 1 calc R U . . .
C80 C 0.5065(12) 0.0852(7) 0.4873(7) 0.073(4) Uani 1 1 d . . . . .
H80 H 0.5118 0.1450 0.4788 0.088 Uiso 1 1 calc R U . . .
C81 C 0.4217(13) 0.0391(9) 0.4605(7) 0.082(4) Uani 1 1 d . . . . .
H81 H 0.3684 0.0663 0.4334 0.099 Uiso 1 1 calc R U . . .
C82 C 0.4160(11) -0.0456(8) 0.4735(7) 0.082(4) Uani 1 1 d . . . . .
H82 H 0.3578 -0.0784 0.4554 0.098 Uiso 1 1 calc R U . . .
U1 U 0.01880(2) 0.12688(2) 0.23264(2) 0.02029(9) Uani 1 1 d . . . . .
U2 U 0.62441(2) 0.62809(2) 0.24339(2) 0.02262(10) 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 1.402(12) . ?
C1 C5 1.433(11) . ?
C1 C6 1.504(13) . ?
C1 U1 2.747(9) . ?
C2 C3 1.391(12) . ?
C2 C7 1.498(11) . ?
C2 U1 2.761(8) . ?
C3 C4 1.417(11) . ?
C3 C8 1.500(13) . ?
C3 U1 2.769(8) . ?
C4 C5 1.430(13) . ?
C4 C9 1.502(11) . ?
C4 U1 2.774(8) . ?
C5 C10 1.491(11) . ?
C5 U1 2.755(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C15 1.400(11) . ?
C11 C12 1.419(11) . ?
C11 C16 1.508(11) . ?
C11 U1 2.764(8) . ?
C12 C13 1.412(10) . ?
C12 C17 1.504(11) . ?
C12 U1 2.729(8) . ?
C13 C14 1.433(12) . ?
C13 C18 1.504(11) . ?
C13 U1 2.722(7) . ?
C14 C15 1.400(11) . ?
C14 C19 1.496(11) . ?
C14 U1 2.714(8) . ?
C15 C20 1.520(11) . ?
C15 U1 2.745(8) . ?
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 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 1.503(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.344(10) . ?
C22 U1 2.399(9) . ?
C23 C24 1.503(11) . ?
C23 C26 1.508(11) . ?
C23 U1 3.048(8) . ?
C24 C25 1.363(11) . ?
C24 C32 1.510(11) . ?
C25 C33 1.494(11) . ?
C25 U1 2.365(8) . ?
C26 C31 1.396(12) . ?
C26 C27 1.396(11) . ?
C27 C28 1.401(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.417(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.406(12) . ?
C33 C34 1.413(11) . ?
C34 C35 1.360(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.419(12) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.393(12) . ?
C39 C43 1.434(10) . ?
C39 C44 1.549(12) . ?
C39 U2 2.773(8) . ?
C40 C41 1.435(12) . ?
C40 C45 1.483(11) . ?
C40 U2 2.774(8) . ?
C41 C42 1.425(11) . ?
C41 C46 1.497(12) . ?
C41 U2 2.745(8) . ?
C42 C43 1.430(12) . ?
C42 C47 1.490(11) . ?
C42 U2 2.736(7) . ?
C43 C48 1.480(12) . ?
C43 U2 2.744(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.403(13) . ?
C49 C53 1.408(12) . ?
C49 C54 1.493(13) . ?
C49 U2 2.736(9) . ?
C50 C51 1.417(12) . ?
C50 C55 1.511(11) . ?
C50 U2 2.708(8) . ?
C51 C52 1.405(11) . ?
C51 C56 1.495(12) . ?
C51 U2 2.731(8) . ?
C52 C53 1.416(12) . ?
C52 C57 1.492(11) . ?
C52 U2 2.760(8) . ?
C53 C58 1.501(12) . ?
C53 U2 2.761(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.504(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.352(11) . ?
C60 U2 2.367(8) . ?
C61 C64 1.499(11) . ?
C61 C62 1.512(11) . ?
C61 U2 3.018(8) . ?
C62 C63 1.345(11) . ?
C62 C70 1.531(11) . ?
C62 U2 3.037(9) . ?
C63 C71 1.470(11) . ?
C63 U2 2.387(8) . ?
C64 C65 1.381(10) . ?
C64 C69 1.387(11) . ?
C65 C66 1.369(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.391(11) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.364(11) . ?
C71 C76 1.407(11) . ?
C72 C73 1.405(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.376(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.373(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.357(12) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C79 1.375(14) 2_566 ?
C77 C78 1.406(15) . ?
C77 H77 0.9500 . ?
C78 C79 1.353(15) . ?
C78 H78 0.9500 . ?
C79 C77 1.375(14) 2_566 ?
C79 H79 0.9500 . ?
C80 C81 1.374(17) . ?
C80 C82 1.377(16) 2_656 ?
C80 H80 0.9500 . ?
C81 C82 1.347(16) . ?
C81 H81 0.9500 . ?
C82 C80 1.377(16) 2_656 ?
C82 H82 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.6(8) . . ?
C2 C1 C6 126.1(8) . . ?
C5 C1 C6 126.2(8) . . ?
C2 C1 U1 75.8(5) . . ?
C5 C1 U1 75.2(5) . . ?
C6 C1 U1 118.5(5) . . ?
C3 C2 C1 109.1(7) . . ?
C3 C2 C7 125.7(8) . . ?
C1 C2 C7 124.7(9) . . ?
C3 C2 U1 75.8(5) . . ?
C1 C2 U1 74.7(4) . . ?
C7 C2 U1 122.5(5) . . ?
C2 C3 C4 108.8(8) . . ?
C2 C3 C8 125.7(8) . . ?
C4 C3 C8 125.4(9) . . ?
C2 C3 U1 75.1(5) . . ?
C4 C3 U1 75.4(4) . . ?
C8 C3 U1 119.1(5) . . ?
C3 C4 C5 107.2(8) . . ?
C3 C4 C9 128.2(9) . . ?
C5 C4 C9 123.9(8) . . ?
C3 C4 U1 75.0(4) . . ?
C5 C4 U1 74.3(4) . . ?
C9 C4 U1 123.5(6) . . ?
C4 C5 C1 107.3(7) . . ?
C4 C5 C10 122.4(8) . . ?
C1 C5 C10 129.5(9) . . ?
C4 C5 U1 75.7(5) . . ?
C1 C5 U1 74.6(4) . . ?
C10 C5 U1 123.6(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 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 . . ?
C15 C11 C12 107.0(7) . . ?
C15 C11 C16 125.7(8) . . ?
C12 C11 C16 126.9(7) . . ?
C15 C11 U1 74.5(4) . . ?
C12 C11 U1 73.7(4) . . ?
C16 C11 U1 122.6(5) . . ?
C13 C12 C11 108.4(7) . . ?
C13 C12 C17 124.2(8) . . ?
C11 C12 C17 127.1(7) . . ?
C13 C12 U1 74.7(4) . . ?
C11 C12 U1 76.4(4) . . ?
C17 C12 U1 119.9(5) . . ?
C12 C13 C14 107.6(7) . . ?
C12 C13 C18 124.4(8) . . ?
C14 C13 C18 127.8(7) . . ?
C12 C13 U1 75.3(4) . . ?
C14 C13 U1 74.4(4) . . ?
C18 C13 U1 120.0(5) . . ?
C15 C14 C13 106.9(6) . . ?
C15 C14 C19 126.9(8) . . ?
C13 C14 C19 126.0(8) . . ?
C15 C14 U1 76.3(4) . . ?
C13 C14 U1 75.0(4) . . ?
C19 C14 U1 118.8(5) . . ?
C14 C15 C11 110.1(7) . . ?
C14 C15 C20 125.9(7) . . ?
C11 C15 C20 123.4(8) . . ?
C14 C15 U1 73.9(4) . . ?
C11 C15 U1 76.0(4) . . ?
C20 C15 U1 123.8(5) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C21 122.2(7) . . ?
C23 C22 U1 105.6(6) . . ?
C21 C22 U1 132.1(5) . . ?
C22 C23 C24 125.6(7) . . ?
C22 C23 C26 118.7(7) . . ?
C24 C23 C26 115.7(6) . . ?
C22 C23 U1 49.3(4) . . ?
C24 C23 U1 76.6(4) . . ?
C26 C23 U1 166.4(5) . . ?
C25 C24 C23 121.4(7) . . ?
C25 C24 C32 125.2(7) . . ?
C23 C24 C32 113.4(7) . . ?
C24 C25 C33 122.2(7) . . ?
C24 C25 U1 107.8(6) . . ?
C33 C25 U1 129.9(5) . . ?
C31 C26 C27 118.1(8) . . ?
C31 C26 C23 120.2(7) . . ?
C27 C26 C23 121.6(7) . . ?
C26 C27 C28 119.9(8) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 121.7(9) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C28 119.5(9) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 119.6(9) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 121.2(8) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C24 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.7(7) . . ?
C38 C33 C25 118.6(7) . . ?
C34 C33 C25 123.5(7) . . ?
C35 C34 C33 120.8(9) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.7(10) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C37 120.3(9) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 118.8(10) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C33 C38 C37 120.8(9) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C43 109.2(7) . . ?
C40 C39 C44 123.1(7) . . ?
C43 C39 C44 127.1(8) . . ?
C40 C39 U2 75.5(5) . . ?
C43 C39 U2 73.8(4) . . ?
C44 C39 U2 124.3(5) . . ?
C39 C40 C41 107.6(7) . . ?
C39 C40 C45 126.2(9) . . ?
C41 C40 C45 125.5(9) . . ?
C39 C40 U2 75.5(4) . . ?
C41 C40 U2 73.8(4) . . ?
C45 C40 U2 123.8(5) . . ?
C42 C41 C40 108.5(8) . . ?
C42 C41 C46 123.0(8) . . ?
C40 C41 C46 128.5(8) . . ?
C42 C41 U2 74.6(4) . . ?
C40 C41 U2 76.0(4) . . ?
C46 C41 U2 117.0(5) . . ?
C41 C42 C43 107.3(7) . . ?
C41 C42 C47 125.7(9) . . ?
C43 C42 C47 126.7(8) . . ?
C41 C42 U2 75.3(4) . . ?
C43 C42 U2 75.2(4) . . ?
C47 C42 U2 120.6(5) . . ?
C42 C43 C39 107.4(7) . . ?
C42 C43 C48 125.3(7) . . ?
C39 C43 C48 127.0(8) . . ?
C42 C43 U2 74.6(4) . . ?
C39 C43 U2 76.1(4) . . ?
C48 C43 U2 119.4(5) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C53 107.5(8) . . ?
C50 C49 C54 125.6(9) . . ?
C53 C49 C54 126.7(10) . . ?
C50 C49 U2 74.0(5) . . ?
C53 C49 U2 76.2(5) . . ?
C54 C49 U2 118.8(6) . . ?
C49 C50 C51 108.4(7) . . ?
C49 C50 C55 127.3(9) . . ?
C51 C50 C55 123.5(9) . . ?
C49 C50 U2 76.2(5) . . ?
C51 C50 U2 75.8(5) . . ?
C55 C50 U2 122.2(6) . . ?
C52 C51 C50 108.0(8) . . ?
C52 C51 C56 126.0(8) . . ?
C50 C51 C56 125.8(8) . . ?
C52 C51 U2 76.4(4) . . ?
C50 C51 U2 74.0(5) . . ?
C56 C51 U2 119.5(5) . . ?
C51 C52 C53 107.4(7) . . ?
C51 C52 C57 126.7(8) . . ?
C53 C52 C57 125.2(8) . . ?
C51 C52 U2 74.0(4) . . ?
C53 C52 U2 75.2(5) . . ?
C57 C52 U2 123.9(5) . . ?
C49 C53 C52 108.7(8) . . ?
C49 C53 C58 127.7(9) . . ?
C52 C53 C58 123.1(9) . . ?
C49 C53 U2 74.2(5) . . ?
C52 C53 U2 75.1(5) . . ?
C58 C53 U2 124.0(6) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C59 121.2(7) . . ?
C61 C60 U2 105.2(6) . . ?
C59 C60 U2 133.3(6) . . ?
C60 C61 C64 119.7(8) . . ?
C60 C61 C62 125.2(7) . . ?
C64 C61 C62 115.1(7) . . ?
C60 C61 U2 49.2(4) . . ?
C64 C61 U2 167.6(6) . . ?
C62 C61 U2 76.2(4) . . ?
C63 C62 C61 123.2(7) . . ?
C63 C62 C70 121.8(8) . . ?
C61 C62 C70 115.0(7) . . ?
C63 C62 U2 49.2(4) . . ?
C61 C62 U2 74.9(4) . . ?
C70 C62 U2 166.4(6) . . ?
C62 C63 C71 124.4(7) . . ?
C62 C63 U2 105.5(5) . . ?
C71 C63 U2 130.1(5) . . ?
C65 C64 C69 117.5(7) . . ?
C65 C64 C61 120.8(7) . . ?
C69 C64 C61 121.7(7) . . ?
C66 C65 C64 122.1(8) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C65 C66 C67 120.2(8) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C68 119.1(8) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C67 C68 C69 120.1(9) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C64 C69 C68 120.8(8) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C62 C70 H70A 109.5 . . ?
C62 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C62 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C76 115.5(8) . . ?
C72 C71 C63 121.3(8) . . ?
C76 C71 C63 122.8(7) . . ?
C71 C72 C73 122.8(8) . . ?
C71 C72 H72 118.6 . . ?
C73 C72 H72 118.6 . . ?
C74 C73 C72 118.5(9) . . ?
C74 C73 H73 120.8 . . ?
C72 C73 H73 120.8 . . ?
C75 C74 C73 120.4(9) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C76 C75 C74 119.3(9) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C75 C76 C71 123.3(8) . . ?
C75 C76 H76 118.4 . . ?
C71 C76 H76 118.4 . . ?
C79 C77 C78 119.3(10) 2_566 . ?
C79 C77 H77 120.4 2_566 . ?
C78 C77 H77 120.4 . . ?
C79 C78 C77 117.2(10) . . ?
C79 C78 H78 121.4 . . ?
C77 C78 H78 121.4 . . ?
C78 C79 C77 123.5(11) . 2_566 ?
C78 C79 H79 118.2 . . ?
C77 C79 H79 118.2 2_566 . ?
C81 C80 C82 120.7(11) . 2_656 ?
C81 C80 H80 119.7 . . ?
C82 C80 H80 119.7 2_656 . ?
C82 C81 C80 118.5(12) . . ?
C82 C81 H81 120.8 . . ?
C80 C81 H81 120.8 . . ?
C81 C82 C80 120.8(12) . 2_656 ?
C81 C82 H82 119.6 . . ?
C80 C82 H82 119.6 2_656 . ?
C25 U1 C22 78.4(3) . . ?
C25 U1 C14 127.1(2) . . ?
C22 U1 C14 99.2(3) . . ?
C25 U1 C13 114.1(2) . . ?
C22 U1 C13 126.8(3) . . ?
C14 U1 C13 30.6(3) . . ?
C25 U1 C12 84.4(2) . . ?
C22 U1 C12 118.5(2) . . ?
C14 U1 C12 49.9(2) . . ?
C13 U1 C12 30.0(2) . . ?
C25 U1 C15 102.2(3) . . ?
C22 U1 C15 77.9(2) . . ?
C14 U1 C15 29.7(2) . . ?
C13 U1 C15 49.2(2) . . ?
C12 U1 C15 48.9(2) . . ?
C25 U1 C1 104.4(3) . . ?
C22 U1 C1 126.1(3) . . ?
C14 U1 C1 117.6(3) . . ?
C13 U1 C1 101.7(3) . . ?
C12 U1 C1 115.3(3) . . ?
C15 U1 C1 147.2(2) . . ?
C25 U1 C5 85.8(2) . . ?
C22 U1 C5 99.6(3) . . ?
C14 U1 C5 144.9(2) . . ?
C13 U1 C5 131.5(3) . . ?
C12 U1 C5 137.6(3) . . ?
C15 U1 C5 170.9(2) . . ?
C1 U1 C5 30.2(2) . . ?
C25 U1 C2 132.9(3) . . ?
C22 U1 C2 116.6(3) . . ?
C14 U1 C2 96.0(2) . . ?
C13 U1 C2 92.7(3) . . ?
C12 U1 C2 118.1(3) . . ?
C15 U1 C2 124.2(2) . . ?
C1 U1 C2 29.5(2) . . ?
C5 U1 C2 49.0(2) . . ?
C25 U1 C11 77.6(2) . . ?
C22 U1 C11 88.6(2) . . ?
C14 U1 C11 49.5(2) . . ?
C13 U1 C11 49.5(2) . . ?
C12 U1 C11 29.9(2) . . ?
C15 U1 C11 29.4(2) . . ?
C1 U1 C11 145.2(3) . . ?
C5 U1 C11 159.6(3) . . ?
C2 U1 C11 141.8(2) . . ?
C25 U1 C3 129.6(2) . . ?
C22 U1 C3 87.5(3) . . ?
C14 U1 C3 102.8(2) . . ?
C13 U1 C3 113.0(3) . . ?
C12 U1 C3 142.5(3) . . ?
C15 U1 C3 121.9(3) . . ?
C1 U1 C3 48.7(3) . . ?
C5 U1 C3 49.0(3) . . ?
C2 U1 C3 29.1(3) . . ?
C11 U1 C3 150.8(3) . . ?
C25 U1 C4 100.1(2) . . ?
C22 U1 C4 76.9(3) . . ?
C14 U1 C4 131.3(2) . . ?
C13 U1 C4 140.9(2) . . ?
C12 U1 C4 164.6(3) . . ?
C15 U1 C4 142.0(3) . . ?
C1 U1 C4 49.4(3) . . ?
C5 U1 C4 30.0(3) . . ?
C2 U1 C4 48.7(2) . . ?
C11 U1 C4 165.4(3) . . ?
C3 U1 C4 29.6(2) . . ?
C60 U2 C63 79.5(3) . . ?
C60 U2 C50 124.9(3) . . ?
C63 U2 C50 117.1(3) . . ?
C60 U2 C51 120.9(2) . . ?
C63 U2 C51 86.9(2) . . ?
C50 U2 C51 30.2(2) . . ?
C60 U2 C49 96.5(3) . . ?
C63 U2 C49 126.5(3) . . ?
C50 U2 C49 29.9(3) . . ?
C51 U2 C49 49.5(3) . . ?
C60 U2 C42 115.2(3) . . ?
C63 U2 C42 130.0(3) . . ?
C50 U2 C42 93.9(3) . . ?
C51 U2 C42 117.2(2) . . ?
C49 U2 C42 100.2(3) . . ?
C60 U2 C43 125.2(3) . . ?
C63 U2 C43 101.1(3) . . ?
C50 U2 C43 103.8(3) . . ?
C51 U2 C43 113.7(3) . . ?
C49 U2 C43 122.4(3) . . ?
C42 U2 C43 30.3(2) . . ?
C60 U2 C41 85.2(3) . . ?
C63 U2 C41 125.3(3) . . ?
C50 U2 C41 114.8(3) . . ?
C51 U2 C41 143.5(2) . . ?
C49 U2 C41 107.2(3) . . ?
C42 U2 C41 30.1(2) . . ?
C43 U2 C41 49.5(3) . . ?
C60 U2 C52 91.5(2) . . ?
C63 U2 C52 77.2(2) . . ?
C50 U2 C52 49.3(2) . . ?
C51 U2 C52 29.6(2) . . ?
C49 U2 C52 49.3(2) . . ?
C42 U2 C52 143.2(2) . . ?
C43 U2 C52 142.7(2) . . ?
C41 U2 C52 155.8(3) . . ?
C60 U2 C53 77.4(3) . . ?
C63 U2 C53 100.3(3) . . ?
C50 U2 C53 49.0(3) . . ?
C51 U2 C53 48.9(3) . . ?
C49 U2 C53 29.7(3) . . ?
C42 U2 C53 129.0(3) . . ?
C43 U2 C53 151.4(2) . . ?
C41 U2 C53 127.0(3) . . ?
C52 U2 C53 29.7(2) . . ?
C60 U2 C39 98.9(3) . . ?
C63 U2 C39 82.1(2) . . ?
C50 U2 C39 133.7(2) . . ?
C51 U2 C39 135.8(3) . . ?
C49 U2 C39 149.7(2) . . ?
C42 U2 C39 49.5(2) . . ?
C43 U2 C39 30.1(2) . . ?
C41 U2 C39 48.9(3) . . ?
C52 U2 C39 154.8(3) . . ?
C53 U2 C39 175.1(2) . . ?
C60 U2 C40 75.9(2) . . ?
C63 U2 C40 95.2(3) . . ?
C50 U2 C40 143.1(2) . . ?
C51 U2 C40 163.1(3) . . ?
C49 U2 C40 136.1(3) . . ?
C42 U2 C40 49.8(2) . . ?
C43 U2 C40 49.4(2) . . ?
C41 U2 C40 30.1(3) . . ?
C52 U2 C40 166.4(2) . . ?
C53 U2 C40 146.0(3) . . ?
C39 U2 C40 29.1(2) . . ?

_refine_diff_density_max         1.897
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.165

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

data_compound14
_audit_block_doi                 10.5517/ccdc.csd.cc1m76ln
_database_code_depnum_ccdc_archive 'CCDC 1496481'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H58 O Si2 U'
_chemical_formula_sum            'C34 H58 O Si2 U'
_chemical_formula_weight         777.01

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

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.785(8)
_cell_length_b                   10.877(9)
_cell_length_c                   17.182(14)
_cell_angle_alpha                79.242(13)
_cell_angle_beta                 76.814(13)
_cell_angle_gamma                78.007(15)
_cell_volume                     1723(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3127
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      25.83

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.803
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.533
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4523
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9009
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             6274
_reflns_number_gt                5361
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1349P)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         6274
_refine_ls_number_parameters     359
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2141
_refine_ls_wR_factor_gt          0.2046
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.020
_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 0.2014(14) 0.4659(11) 0.7416(7) 0.021(3) Uani 1 1 d . U . . .
C2 C 0.3308(15) 0.3982(13) 0.7021(8) 0.027(3) Uani 1 1 d . U . . .
C3 C 0.4123(14) 0.3297(12) 0.7563(8) 0.025(3) Uani 1 1 d . U . . .
C4 C 0.3433(14) 0.3584(11) 0.8349(7) 0.020(3) Uani 1 1 d . U . . .
C5 C 0.2111(13) 0.4438(11) 0.8243(7) 0.019(2) Uani 1 1 d . U . . .
C6 C 0.0751(16) 0.5276(14) 0.7089(9) 0.036(3) Uani 1 1 d . U . . .
H6A H 0.1041 0.5681 0.6532 0.054 Uiso 1 1 calc R U . . .
H6B H 0.0195 0.5922 0.7419 0.054 Uiso 1 1 calc R U . . .
H6C H 0.0167 0.4641 0.7096 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3622(19) 0.3971(17) 0.6108(9) 0.046(4) Uani 1 1 d . U . . .
H7A H 0.4465 0.4360 0.5858 0.069 Uiso 1 1 calc R U . . .
H7B H 0.2803 0.4455 0.5882 0.069 Uiso 1 1 calc R U . . .
H7C H 0.3798 0.3093 0.6000 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5319(18) 0.2272(14) 0.7394(11) 0.048(4) Uani 1 1 d . U . . .
H8A H 0.5568 0.2241 0.6811 0.072 Uiso 1 1 calc R U . . .
H8B H 0.5054 0.1462 0.7679 0.072 Uiso 1 1 calc R U . . .
H8C H 0.6140 0.2423 0.7576 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3838(18) 0.2973(15) 0.9126(8) 0.039(4) Uani 1 1 d . U . . .
H9A H 0.4790 0.3121 0.9131 0.059 Uiso 1 1 calc R U . . .
H9B H 0.3844 0.2058 0.9192 0.059 Uiso 1 1 calc R U . . .
H9C H 0.3149 0.3336 0.9570 0.059 Uiso 1 1 calc R U . . .
C10 C 0.0927(16) 0.4824(16) 0.8921(10) 0.042(4) Uani 1 1 d . U . . .
H10A H 0.1187 0.4417 0.9438 0.063 Uiso 1 1 calc R U . . .
H10B H 0.0056 0.4560 0.8872 0.063 Uiso 1 1 calc R U . . .
H10C H 0.0762 0.5750 0.8897 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7027(14) 0.5124(12) 0.7611(8) 0.026(3) Uani 1 1 d . U . . .
C12 C 0.6708(14) 0.6320(12) 0.7871(7) 0.022(3) Uani 1 1 d . U . . .
C13 C 0.6454(14) 0.7258(12) 0.7192(8) 0.023(3) Uani 1 1 d . U . . .
C14 C 0.6682(12) 0.6616(11) 0.6531(7) 0.017(2) Uani 1 1 d . U . . .
C15 C 0.7015(13) 0.5273(12) 0.6793(7) 0.021(3) Uani 1 1 d . U . . .
C16 C 0.7482(17) 0.3887(15) 0.8153(8) 0.037(3) Uani 1 1 d . U . . .
H16A H 0.8471 0.3832 0.8205 0.055 Uiso 1 1 calc R U . . .
H16B H 0.7406 0.3161 0.7913 0.055 Uiso 1 1 calc R U . . .
H16C H 0.6861 0.3878 0.8689 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6917(14) 0.6573(12) 0.8656(7) 0.026(3) Uani 1 1 d . U . . .
H17A H 0.6961 0.5782 0.9039 0.039 Uiso 1 1 calc R U . . .
H17B H 0.6117 0.7202 0.8874 0.039 Uiso 1 1 calc R U . . .
H17C H 0.7808 0.6900 0.8571 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6295(17) 0.8654(13) 0.7166(8) 0.034(3) Uani 1 1 d . U . . .
H18A H 0.6754 0.9030 0.6631 0.051 Uiso 1 1 calc R U . . .
H18B H 0.6747 0.8825 0.7579 0.051 Uiso 1 1 calc R U . . .
H18C H 0.5281 0.9026 0.7270 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6789(16) 0.7225(14) 0.5650(7) 0.032(3) Uani 1 1 d . U . . .
H19A H 0.6688 0.8149 0.5614 0.048 Uiso 1 1 calc R U . . .
H19B H 0.6031 0.7026 0.5433 0.048 Uiso 1 1 calc R U . . .
H19C H 0.7719 0.6893 0.5336 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7548(15) 0.4345(13) 0.6209(8) 0.030(3) Uani 1 1 d . U . . .
H20A H 0.8386 0.4592 0.5824 0.045 Uiso 1 1 calc R U . . .
H20B H 0.6799 0.4338 0.5917 0.045 Uiso 1 1 calc R U . . .
H20C H 0.7809 0.3495 0.6503 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2752(13) 0.7986(11) 0.7916(7) 0.020(2) Uani 1 1 d . U . . .
C22 C 0.2150(13) 0.8823(11) 0.7346(7) 0.019(2) Uani 1 1 d . U . . .
C23 C 0.2429(12) 0.8411(11) 0.6499(7) 0.017(2) Uani 1 1 d . U . . .
C24 C 0.1002(15) 0.8410(12) 0.6272(7) 0.027(3) Uani 1 1 d . U . . .
H24A H 0.0413 0.9266 0.6292 0.032 Uiso 1 1 calc R U . . .
H24B H 0.0489 0.7802 0.6677 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1175(15) 0.8048(12) 0.5425(7) 0.027(3) Uani 1 1 d . U . . .
H25A H 0.1652 0.7151 0.5425 0.032 Uiso 1 1 calc R U . . .
H25B H 0.0220 0.8121 0.5300 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2028(16) 0.8876(14) 0.4778(8) 0.034(3) Uani 1 1 d . U . . .
H26A H 0.1505 0.9761 0.4730 0.041 Uiso 1 1 calc R U . . .
H26B H 0.2173 0.8572 0.4252 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3498(15) 0.8833(13) 0.4998(7) 0.029(3) Uani 1 1 d . U . . .
H27A H 0.4058 0.7964 0.4990 0.034 Uiso 1 1 calc R U . . .
H27B H 0.4036 0.9420 0.4590 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3302(14) 0.9211(12) 0.5832(7) 0.025(3) Uani 1 1 d . U . . .
H28A H 0.4253 0.9142 0.5961 0.030 Uiso 1 1 calc R U . . .
H28B H 0.2833 1.0111 0.5816 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3486(16) 0.6261(12) 0.9392(7) 0.030(3) Uani 1 1 d . U . . .
H29A H 0.4106 0.5867 0.8938 0.045 Uiso 1 1 calc R U . . .
H29B H 0.2727 0.5765 0.9642 0.045 Uiso 1 1 calc R U . . .
H29C H 0.4048 0.6282 0.9793 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3678(18) 0.9045(14) 0.9296(8) 0.037(3) Uani 1 1 d . U . . .
H30A H 0.3050 0.9850 0.9400 0.056 Uiso 1 1 calc R U . . .
H30B H 0.4481 0.9211 0.8855 0.056 Uiso 1 1 calc R U . . .
H30C H 0.4037 0.8631 0.9785 0.056 Uiso 1 1 calc R U . . .
C31 C 0.0795(19) 0.8213(15) 0.9642(9) 0.049(4) Uani 1 1 d . U . . .
H31A H 0.0838 0.7879 1.0209 0.074 Uiso 1 1 calc R U . . .
H31B H 0.0192 0.7760 0.9456 0.074 Uiso 1 1 calc R U . . .
H31C H 0.0394 0.9121 0.9594 0.074 Uiso 1 1 calc R U . . .
C32 C 0.1476(18) 1.1206(13) 0.8224(9) 0.038(4) Uani 1 1 d . U . . .
H32A H 0.0925 1.2069 0.8216 0.057 Uiso 1 1 calc R U . . .
H32B H 0.2493 1.1247 0.8047 0.057 Uiso 1 1 calc R U . . .
H32C H 0.1304 1.0743 0.8774 0.057 Uiso 1 1 calc R U . . .
C33 C -0.0928(17) 1.0052(17) 0.7952(10) 0.048(4) Uani 1 1 d . U . . .
H33A H -0.1431 1.0111 0.7511 0.072 Uiso 1 1 calc R U . . .
H33B H -0.1434 1.0683 0.8305 0.072 Uiso 1 1 calc R U . . .
H33C H -0.0889 0.9199 0.8265 0.072 Uiso 1 1 calc R U . . .
C34 C 0.0768(19) 1.1656(14) 0.6614(9) 0.041(4) Uani 1 1 d . U . . .
H34A H 0.0236 1.1413 0.6265 0.062 Uiso 1 1 calc R U . . .
H34B H 0.1725 1.1759 0.6310 0.062 Uiso 1 1 calc R U . . .
H34C H 0.0268 1.2459 0.6800 0.062 Uiso 1 1 calc R U . . .
O1 O 0.3225(9) 0.7132(7) 0.6557(4) 0.0176(17) Uani 1 1 d . U . . .
Si1 Si 0.2651(4) 0.7976(3) 0.90041(19) 0.0247(8) Uani 1 1 d . . . . .
Si2 Si 0.0915(4) 1.0362(3) 0.7526(2) 0.0240(8) Uani 1 1 d . . . . .
U1 U 0.41625(4) 0.59566(3) 0.74498(2) 0.01451(19) 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 C5 1.417(16) . ?
C1 C2 1.420(18) . ?
C1 C6 1.458(19) . ?
C1 U1 2.781(12) . ?
C2 C3 1.375(19) . ?
C2 C7 1.529(18) . ?
C2 U1 2.734(14) . ?
C3 C4 1.425(17) . ?
C3 C8 1.46(2) . ?
C3 U1 2.870(13) . ?
C4 C5 1.454(17) . ?
C4 C9 1.477(16) . ?
C4 U1 2.886(11) . ?
C5 C10 1.497(18) . ?
C5 U1 2.811(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C15 1.387(17) . ?
C11 C12 1.404(18) . ?
C11 C16 1.533(18) . ?
C11 U1 2.821(14) . ?
C12 C13 1.430(16) . ?
C12 C17 1.491(17) . ?
C12 U1 2.867(13) . ?
C13 C14 1.394(17) . ?
C13 C18 1.486(18) . ?
C13 U1 2.804(13) . ?
C14 C15 1.438(17) . ?
C14 C19 1.525(16) . ?
C14 U1 2.760(12) . ?
C15 C20 1.489(16) . ?
C15 U1 2.762(12) . ?
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 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 1.358(17) . ?
C21 Si1 1.847(12) . ?
C21 U1 2.512(12) . ?
C22 C23 1.549(16) . ?
C22 Si2 1.882(13) . ?
C23 O1 1.444(13) . ?
C23 C28 1.514(17) . ?
C23 C24 1.533(17) . ?
C24 C25 1.541(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.503(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.56(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 Si1 1.935(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si1 1.884(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si1 1.889(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si2 1.872(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si2 1.860(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si2 1.911(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1 U1 2.062(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
C5 C1 C2 104.8(11) . . ?
C5 C1 C6 125.9(12) . . ?
C2 C1 C6 128.6(12) . . ?
C5 C1 U1 76.5(7) . . ?
C2 C1 U1 73.3(7) . . ?
C6 C1 U1 122.5(8) . . ?
C3 C2 C1 111.6(11) . . ?
C3 C2 C7 126.9(13) . . ?
C1 C2 C7 121.3(12) . . ?
C3 C2 U1 81.4(8) . . ?
C1 C2 U1 76.9(7) . . ?
C7 C2 U1 113.5(9) . . ?
C2 C3 C4 108.2(11) . . ?
C2 C3 C8 125.7(14) . . ?
C4 C3 C8 125.0(13) . . ?
C2 C3 U1 70.4(7) . . ?
C4 C3 U1 76.3(7) . . ?
C8 C3 U1 128.5(9) . . ?
C3 C4 C5 105.6(10) . . ?
C3 C4 C9 127.2(12) . . ?
C5 C4 C9 126.4(12) . . ?
C3 C4 U1 75.1(7) . . ?
C5 C4 U1 72.4(6) . . ?
C9 C4 U1 125.4(9) . . ?
C1 C5 C4 109.6(11) . . ?
C1 C5 C10 125.1(12) . . ?
C4 C5 C10 124.5(11) . . ?
C1 C5 U1 74.1(7) . . ?
C4 C5 U1 78.1(7) . . ?
C10 C5 U1 123.1(9) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 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 . . ?
C15 C11 C12 109.7(11) . . ?
C15 C11 C16 127.0(12) . . ?
C12 C11 C16 123.0(12) . . ?
C15 C11 U1 73.3(7) . . ?
C12 C11 U1 77.5(8) . . ?
C16 C11 U1 121.4(9) . . ?
C11 C12 C13 107.7(11) . . ?
C11 C12 C17 125.2(11) . . ?
C13 C12 C17 125.8(11) . . ?
C11 C12 U1 73.9(7) . . ?
C13 C12 U1 73.0(7) . . ?
C17 C12 U1 129.0(9) . . ?
C14 C13 C12 106.9(11) . . ?
C14 C13 C18 126.3(11) . . ?
C12 C13 C18 125.5(12) . . ?
C14 C13 U1 73.8(7) . . ?
C12 C13 U1 77.9(7) . . ?
C18 C13 U1 124.1(9) . . ?
C13 C14 C15 109.1(10) . . ?
C13 C14 C19 126.0(11) . . ?
C15 C14 C19 124.3(11) . . ?
C13 C14 U1 77.2(7) . . ?
C15 C14 U1 75.0(7) . . ?
C19 C14 U1 121.4(8) . . ?
C11 C15 C14 106.5(11) . . ?
C11 C15 C20 130.1(12) . . ?
C14 C15 C20 122.0(11) . . ?
C11 C15 U1 78.0(8) . . ?
C14 C15 U1 74.8(7) . . ?
C20 C15 U1 123.2(9) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si1 133.0(9) . . ?
C22 C21 U1 114.9(8) . . ?
Si1 C21 U1 111.9(6) . . ?
C21 C22 C23 116.4(10) . . ?
C21 C22 Si2 125.2(9) . . ?
C23 C22 Si2 118.3(8) . . ?
O1 C23 C28 106.9(9) . . ?
O1 C23 C24 109.0(10) . . ?
C28 C23 C24 109.4(9) . . ?
O1 C23 C22 107.0(8) . . ?
C28 C23 C22 114.9(10) . . ?
C24 C23 C22 109.4(9) . . ?
C23 C24 C25 113.1(11) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 112.4(11) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 109.5(10) . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 110.8(11) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C23 C28 C27 114.0(11) . . ?
C23 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C23 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.6 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 O1 U1 133.4(7) . . ?
C21 Si1 C30 117.8(6) . . ?
C21 Si1 C31 115.7(7) . . ?
C30 Si1 C31 107.2(7) . . ?
C21 Si1 C29 104.6(6) . . ?
C30 Si1 C29 105.7(6) . . ?
C31 Si1 C29 104.4(7) . . ?
C33 Si2 C32 109.4(7) . . ?
C33 Si2 C22 109.7(7) . . ?
C32 Si2 C22 112.4(6) . . ?
C33 Si2 C34 105.8(8) . . ?
C32 Si2 C34 101.6(6) . . ?
C22 Si2 C34 117.4(6) . . ?
O1 U1 C21 67.9(3) . . ?
O1 U1 C2 87.7(3) . . ?
C21 U1 C2 130.9(4) . . ?
O1 U1 C14 85.2(3) . . ?
C21 U1 C14 104.6(4) . . ?
C2 U1 C14 115.5(4) . . ?
O1 U1 C15 107.3(3) . . ?
C21 U1 C15 131.7(4) . . ?
C2 U1 C15 95.5(4) . . ?
C14 U1 C15 30.2(3) . . ?
O1 U1 C1 79.3(3) . . ?
C21 U1 C1 101.7(4) . . ?
C2 U1 C1 29.8(4) . . ?
C14 U1 C1 141.5(3) . . ?
C15 U1 C1 125.3(4) . . ?
O1 U1 C13 94.4(3) . . ?
C21 U1 C13 82.8(4) . . ?
C2 U1 C13 143.3(4) . . ?
C14 U1 C13 29.0(4) . . ?
C15 U1 C13 49.0(4) . . ?
C1 U1 C13 170.0(4) . . ?
O1 U1 C5 103.6(3) . . ?
C21 U1 C5 95.8(4) . . ?
C2 U1 C5 47.8(4) . . ?
C14 U1 C5 159.6(4) . . ?
C15 U1 C5 130.2(4) . . ?
C1 U1 C5 29.4(3) . . ?
C13 U1 C5 160.0(4) . . ?
O1 U1 C11 132.8(3) . . ?
C21 U1 C11 121.4(4) . . ?
C2 U1 C11 106.6(4) . . ?
C14 U1 C11 47.8(3) . . ?
C15 U1 C11 28.7(4) . . ?
C1 U1 C11 132.4(4) . . ?
C13 U1 C11 48.0(4) . . ?
C5 U1 C11 119.5(4) . . ?
O1 U1 C12 123.5(3) . . ?
C21 U1 C12 93.0(4) . . ?
C2 U1 C12 135.0(4) . . ?
C14 U1 C12 47.5(3) . . ?
C15 U1 C12 47.8(4) . . ?
C1 U1 C12 156.5(4) . . ?
C13 U1 C12 29.2(3) . . ?
C5 U1 C12 131.7(3) . . ?
C11 U1 C12 28.6(4) . . ?
O1 U1 C3 115.8(4) . . ?
C21 U1 C3 143.4(4) . . ?
C2 U1 C3 28.3(4) . . ?
C14 U1 C3 112.0(3) . . ?
C15 U1 C3 83.7(4) . . ?
C1 U1 C3 48.3(4) . . ?
C13 U1 C3 130.6(4) . . ?
C5 U1 C3 47.6(3) . . ?
C11 U1 C3 84.1(4) . . ?
C12 U1 C3 110.4(4) . . ?
O1 U1 C4 128.2(3) . . ?
C21 U1 C4 118.2(4) . . ?
C2 U1 C4 47.5(4) . . ?
C14 U1 C4 132.5(3) . . ?
C15 U1 C4 102.4(4) . . ?
C1 U1 C4 48.8(3) . . ?
C13 U1 C4 136.5(4) . . ?
C5 U1 C4 29.5(3) . . ?
C11 U1 C4 90.4(4) . . ?
C12 U1 C4 107.9(3) . . ?
C3 U1 C4 28.7(3) . . ?

_refine_diff_density_max         2.977
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.386

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

data_compound13
_audit_block_doi                 10.5517/ccdc.csd.cc1m76nq
_database_code_depnum_ccdc_archive 'CCDC 1496483'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H74 O4 U2'
_chemical_formula_sum            'C58 H74 O4 U2'
_chemical_formula_weight         1311.23

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.666(10)
_cell_length_b                   11.556(12)
_cell_length_c                   12.665(13)
_cell_angle_alpha                69.074(11)
_cell_angle_beta                 86.749(10)
_cell_angle_gamma                74.076(12)
_cell_volume                     1269(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3491
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.42

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             638
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.417
_shelx_estimated_absorpt_T_min   0.249
_shelx_estimated_absorpt_T_max   0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6469
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.723
_diffrn_reflns_theta_max         25.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4629
_reflns_number_gt                3839
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0720P)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         4629
_refine_ls_number_parameters     314
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.074
_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
C27 C -0.091(3) 0.475(2) 0.5558(17) 0.065(8) Uani 0.5 1 d G U P A -1
H27 H -0.1551 0.4436 0.6108 0.078 Uiso 0.5 1 calc R U P A -1
C28 C -0.144(2) 0.580(2) 0.458(2) 0.065(8) Uani 0.5 1 d G U P A -1
H28 H -0.2442 0.6202 0.4456 0.078 Uiso 0.5 1 calc R U P A -1
C29 C -0.049(3) 0.6268(18) 0.3772(15) 0.094(11) Uani 0.5 1 d G U P A -1
H29 H -0.0853 0.6985 0.3101 0.113 Uiso 0.5 1 calc R U P A -1
C30 C 0.098(3) 0.568(2) 0.3948(17) 0.087(11) Uani 0.5 1 d G U P A -1
H30 H 0.1625 0.6002 0.3398 0.105 Uiso 0.5 1 calc R U P A -1
C31 C 0.151(2) 0.464(2) 0.493(2) 0.056(7) Uani 0.5 1 d G U P A -1
H31 H 0.2516 0.4236 0.5051 0.067 Uiso 0.5 1 calc R U P A -1
C32 C 0.057(3) 0.4170(18) 0.5735(15) 0.085(10) Uani 0.5 1 d G U P A -1
H32 H 0.0927 0.3453 0.6406 0.102 Uiso 0.5 1 calc R U P A -1
C1 C 0.6594(11) 0.0390(9) 0.3275(9) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.5565(13) 0.1320(10) 0.3616(8) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.4388(11) 0.1862(9) 0.2822(8) 0.030(2) Uani 1 1 d . . . . .
C4 C 0.4684(12) 0.1254(9) 0.1996(8) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.6068(12) 0.0364(9) 0.2278(9) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.7894(14) -0.0592(13) 0.4042(12) 0.068(4) Uani 1 1 d . . . . .
H6A H 0.7607 -0.1356 0.4525 0.102 Uiso 1 1 calc R U . . .
H6B H 0.8226 -0.0202 0.4516 0.102 Uiso 1 1 calc R U . . .
H6C H 0.8676 -0.0841 0.3572 0.102 Uiso 1 1 calc R U . . .
C7 C 0.5662(15) 0.1561(13) 0.4702(10) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.4877 0.2309 0.4699 0.081 Uiso 1 1 calc R U . . .
H7B H 0.6589 0.1728 0.4765 0.081 Uiso 1 1 calc R U . . .
H7C H 0.5583 0.0802 0.5348 0.081 Uiso 1 1 calc R U . . .
C8 C 0.2988(14) 0.2789(12) 0.2927(10) 0.050(3) Uani 1 1 d . . . . .
H8A H 0.2601 0.2429 0.3668 0.075 Uiso 1 1 calc R U . . .
H8B H 0.2294 0.2928 0.2329 0.075 Uiso 1 1 calc R U . . .
H8C H 0.3160 0.3612 0.2852 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3683(12) 0.1465(11) 0.1047(10) 0.043(3) Uani 1 1 d . . . . .
H9A H 0.4103 0.1831 0.0322 0.064 Uiso 1 1 calc R U . . .
H9B H 0.2759 0.2061 0.1092 0.064 Uiso 1 1 calc R U . . .
H9C H 0.3530 0.0641 0.1103 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6788(16) -0.0531(11) 0.1671(12) 0.059(4) Uani 1 1 d . . . . .
H10A H 0.7710 -0.0366 0.1401 0.088 Uiso 1 1 calc R U . . .
H10B H 0.6167 -0.0387 0.1025 0.088 Uiso 1 1 calc R U . . .
H10C H 0.6956 -0.1424 0.2191 0.088 Uiso 1 1 calc R U . . .
C11 C 0.9551(11) 0.1903(10) 0.2106(10) 0.042(3) Uani 1 1 d . . . . .
C12 C 0.9034(11) 0.2903(12) 0.2535(11) 0.044(3) Uani 1 1 d . . . . .
C13 C 0.8532(12) 0.4016(12) 0.1675(12) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.8673(11) 0.3782(10) 0.0663(9) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.9328(11) 0.2463(12) 0.0891(11) 0.044(3) Uani 1 1 d . . . . .
C16 C 1.0480(14) 0.0567(12) 0.2747(15) 0.070(4) Uani 1 1 d . . . . .
H16A H 1.1497 0.0541 0.2624 0.105 Uiso 1 1 calc R U . . .
H16B H 1.0238 -0.0053 0.2477 0.105 Uiso 1 1 calc R U . . .
H16C H 1.0309 0.0344 0.3557 0.105 Uiso 1 1 calc R U . . .
C17 C 0.9106(14) 0.2715(16) 0.3797(12) 0.065(4) Uani 1 1 d . . . . .
H17A H 0.9815 0.3119 0.3931 0.097 Uiso 1 1 calc R U . . .
H17B H 0.9392 0.1793 0.4248 0.097 Uiso 1 1 calc R U . . .
H17C H 0.8158 0.3114 0.4015 0.097 Uiso 1 1 calc R U . . .
C18 C 0.8033(14) 0.5373(14) 0.1754(14) 0.065(4) Uani 1 1 d . . . . .
H18A H 0.7704 0.5302 0.2516 0.097 Uiso 1 1 calc R U . . .
H18B H 0.7240 0.5912 0.1196 0.097 Uiso 1 1 calc R U . . .
H18C H 0.8838 0.5764 0.1601 0.097 Uiso 1 1 calc R U . . .
C19 C 0.8282(13) 0.4783(12) -0.0512(11) 0.052(3) Uani 1 1 d . . . . .
H19A H 0.7265 0.5261 -0.0557 0.078 Uiso 1 1 calc R U . . .
H19B H 0.8445 0.4356 -0.1069 0.078 Uiso 1 1 calc R U . . .
H19C H 0.8883 0.5380 -0.0669 0.078 Uiso 1 1 calc R U . . .
C20 C 0.9766(14) 0.1757(15) 0.0080(13) 0.069(4) Uani 1 1 d . . . . .
H20A H 0.9079 0.2152 -0.0574 0.103 Uiso 1 1 calc R U . . .
H20B H 0.9773 0.0853 0.0460 0.103 Uiso 1 1 calc R U . . .
H20C H 1.0731 0.1806 -0.0176 0.103 Uiso 1 1 calc R U . . .
C21 C 0.4721(11) 0.5539(9) 0.2013(8) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.4804(13) 0.5409(10) 0.3136(9) 0.042(3) Uani 1 1 d . . . . .
H22 H 0.5194 0.4581 0.3689 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4327(13) 0.6468(11) 0.3471(9) 0.043(3) Uani 1 1 d . . . . .
H23 H 0.4421 0.6366 0.4244 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3725(13) 0.7657(11) 0.2687(10) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.3400 0.8382 0.2916 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3589(12) 0.7805(10) 0.1576(9) 0.037(3) Uani 1 1 d . . . . .
H25 H 0.3156 0.8638 0.1045 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4063(10) 0.6781(9) 0.1192(8) 0.026(2) Uani 1 1 d . . . . .
O1 O 0.5224(7) 0.4496(6) 0.1695(6) 0.0299(15) Uani 1 1 d . . . . .
O2 O 0.3925(7) 0.6934(6) 0.0109(5) 0.0299(15) Uani 1 1 d . . . . .
U1 U 0.65717(4) 0.27368(3) 0.16065(3) 0.02438(15) 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
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C1 C5 1.402(15) . ?
C1 C2 1.423(15) . ?
C1 C6 1.542(15) . ?
C1 U1 2.775(9) . ?
C2 C3 1.409(14) . ?
C2 C7 1.511(14) . ?
C2 U1 2.778(10) . ?
C3 C4 1.432(13) . ?
C3 C8 1.511(15) . ?
C3 U1 2.745(10) . ?
C4 C5 1.418(15) . ?
C4 C9 1.495(14) . ?
C4 U1 2.742(10) . ?
C5 C10 1.501(15) . ?
C5 U1 2.739(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C12 1.407(15) . ?
C11 C15 1.443(17) . ?
C11 C16 1.508(16) . ?
C11 U1 2.805(10) . ?
C12 C13 1.340(18) . ?
C12 C17 1.537(17) . ?
C12 U1 2.795(10) . ?
C13 C14 1.393(17) . ?
C13 C18 1.547(16) . ?
C13 U1 2.726(11) . ?
C14 C15 1.409(16) . ?
C14 C19 1.513(16) . ?
C14 U1 2.655(11) . ?
C15 C20 1.504(15) . ?
C15 U1 2.736(10) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O1 1.361(11) . ?
C21 C22 1.380(14) . ?
C21 C26 1.433(13) . ?
C22 C23 1.389(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(13) . ?
C25 H25 0.9500 . ?
C26 O2 1.328(11) . ?
O1 U1 2.130(6) . ?
O2 U1 2.127(6) 2_665 ?
U1 O2 2.127(6) 2_665 ?

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
C28 C27 C32 120.0 . . ?
C28 C27 H27 120.0 . . ?
C32 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C5 C1 C2 108.8(9) . . ?
C5 C1 C6 127.0(11) . . ?
C2 C1 C6 123.0(11) . . ?
C5 C1 U1 73.9(5) . . ?
C2 C1 U1 75.3(5) . . ?
C6 C1 U1 126.9(7) . . ?
C3 C2 C1 107.6(8) . . ?
C3 C2 C7 126.7(11) . . ?
C1 C2 C7 125.4(10) . . ?
C3 C2 U1 73.9(5) . . ?
C1 C2 U1 75.0(6) . . ?
C7 C2 U1 122.0(7) . . ?
C2 C3 C4 108.0(9) . . ?
C2 C3 C8 125.1(9) . . ?
C4 C3 C8 126.4(10) . . ?
C2 C3 U1 76.5(6) . . ?
C4 C3 U1 74.7(6) . . ?
C8 C3 U1 121.1(7) . . ?
C5 C4 C3 107.6(9) . . ?
C5 C4 C9 126.1(9) . . ?
C3 C4 C9 126.2(10) . . ?
C5 C4 U1 74.9(6) . . ?
C3 C4 U1 75.0(6) . . ?
C9 C4 U1 118.6(7) . . ?
C1 C5 C4 108.0(9) . . ?
C1 C5 C10 125.9(11) . . ?
C4 C5 C10 125.9(10) . . ?
C1 C5 U1 76.7(5) . . ?
C4 C5 U1 75.1(6) . . ?
C10 C5 U1 118.3(7) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 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 . . ?
C12 C11 C15 107.5(10) . . ?
C12 C11 C16 126.2(12) . . ?
C15 C11 C16 124.9(11) . . ?
C12 C11 U1 75.0(6) . . ?
C15 C11 U1 72.3(6) . . ?
C16 C11 U1 129.1(8) . . ?
C13 C12 C11 109.3(11) . . ?
C13 C12 C17 126.7(11) . . ?
C11 C12 C17 124.0(11) . . ?
C13 C12 U1 73.1(6) . . ?
C11 C12 U1 75.8(6) . . ?
C17 C12 U1 119.3(8) . . ?
C12 C13 C14 109.0(10) . . ?
C12 C13 C18 126.3(12) . . ?
C14 C13 C18 124.4(12) . . ?
C12 C13 U1 78.8(7) . . ?
C14 C13 U1 72.2(6) . . ?
C18 C13 U1 120.5(7) . . ?
C13 C14 C15 109.4(10) . . ?
C13 C14 C19 126.2(11) . . ?
C15 C14 C19 124.4(11) . . ?
C13 C14 U1 77.8(7) . . ?
C15 C14 U1 78.1(6) . . ?
C19 C14 U1 114.2(7) . . ?
C14 C15 C11 104.8(9) . . ?
C14 C15 C20 129.3(13) . . ?
C11 C15 C20 125.9(12) . . ?
C14 C15 U1 71.7(6) . . ?
C11 C15 U1 77.6(6) . . ?
C20 C15 U1 117.3(7) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 120.5(9) . . ?
O1 C21 C26 120.5(8) . . ?
C22 C21 C26 119.0(9) . . ?
C21 C22 C23 121.2(10) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 119.9(10) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.1(9) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 122.4(10) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
O2 C26 C25 122.0(9) . . ?
O2 C26 C21 120.7(8) . . ?
C25 C26 C21 117.4(9) . . ?
C21 O1 U1 160.6(6) . . ?
C26 O2 U1 173.0(6) . 2_665 ?
O2 U1 O1 98.3(2) 2_665 . ?
O2 U1 C14 81.7(3) 2_665 . ?
O1 U1 C14 93.4(3) . . ?
O2 U1 C13 109.2(3) 2_665 . ?
O1 U1 C13 78.0(3) . . ?
C14 U1 C13 30.0(4) . . ?
O2 U1 C15 83.0(3) 2_665 . ?
O1 U1 C15 123.3(3) . . ?
C14 U1 C15 30.2(3) . . ?
C13 U1 C15 49.5(3) . . ?
O2 U1 C5 90.6(3) 2_665 . ?
O1 U1 C5 129.3(3) . . ?
C14 U1 C5 137.2(3) . . ?
C13 U1 C5 144.4(4) . . ?
C15 U1 C5 107.2(3) . . ?
O2 U1 C4 82.1(3) 2_665 . ?
O1 U1 C4 102.0(3) . . ?
C14 U1 C4 159.1(3) . . ?
C13 U1 C4 168.6(4) . . ?
C15 U1 C4 133.8(3) . . ?
C5 U1 C4 30.0(3) . . ?
O2 U1 C3 105.8(3) 2_665 . ?
O1 U1 C3 80.1(3) . . ?
C14 U1 C3 170.7(3) . . ?
C13 U1 C3 140.9(3) . . ?
C15 U1 C3 154.1(4) . . ?
C5 U1 C3 49.6(3) . . ?
C4 U1 C3 30.3(3) . . ?
O2 U1 C1 119.9(3) 2_665 . ?
O1 U1 C1 121.1(3) . . ?
C14 U1 C1 132.2(3) . . ?
C13 U1 C1 121.3(4) . . ?
C15 U1 C1 105.5(4) . . ?
C5 U1 C1 29.4(3) . . ?
C4 U1 C1 48.8(3) . . ?
C3 U1 C1 48.9(3) . . ?
O2 U1 C2 131.3(3) 2_665 . ?
O1 U1 C2 91.4(3) . . ?
C14 U1 C2 145.4(3) . . ?
C13 U1 C2 119.5(4) . . ?
C15 U1 C2 129.3(4) . . ?
C5 U1 C2 49.2(3) . . ?
C4 U1 C2 49.2(3) . . ?
C3 U1 C2 29.5(3) . . ?
C1 U1 C2 29.7(3) . . ?
O2 U1 C12 128.7(3) 2_665 . ?
O1 U1 C12 95.1(3) . . ?
C14 U1 C12 48.1(4) . . ?
C13 U1 C12 28.0(4) . . ?
C15 U1 C12 49.1(3) . . ?
C5 U1 C12 117.3(3) . . ?
C4 U1 C12 142.1(3) . . ?
C3 U1 C12 125.3(3) . . ?
C1 U1 C12 93.4(3) . . ?
C2 U1 C12 97.3(4) . . ?
O2 U1 C11 112.0(3) 2_665 . ?
O1 U1 C11 123.5(3) . . ?
C14 U1 C11 48.8(3) . . ?
C13 U1 C11 47.8(3) . . ?
C15 U1 C11 30.2(4) . . ?
C5 U1 C11 97.9(3) . . ?
C4 U1 C11 127.7(3) . . ?
C3 U1 C11 130.0(3) . . ?
C1 U1 C11 83.6(3) . . ?
C2 U1 C11 101.2(3) . . ?
C12 U1 C11 29.1(3) . . ?

_refine_diff_density_max         3.178
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.237

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

data_compound11
_audit_block_doi                 10.5517/ccdc.csd.cc1m76pr
_database_code_depnum_ccdc_archive 'CCDC 1496484'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H66 N3 U'
_chemical_formula_sum            'C44 H66 N3 U'
_chemical_formula_weight         875.02

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'
U U -9.6767 9.6646 '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                   10.564(10)
_cell_length_b                   13.462(12)
_cell_length_c                   15.492(15)
_cell_angle_alpha                75.614(16)
_cell_angle_beta                 76.097(17)
_cell_angle_gamma                74.444(14)
_cell_volume                     2020(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4599
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.69

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.050
_shelx_estimated_absorpt_T_min   0.498
_shelx_estimated_absorpt_T_max   0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11284
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.602
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7259
_reflns_number_gt                6261
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1122P)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         7259
_refine_ls_number_parameters     486
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.006
_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 0.5665(9) 0.1308(7) 0.2025(7) 0.027(2) Uani 1 1 d . U . . .
C2 C 0.6506(9) 0.1800(7) 0.1298(6) 0.0247(19) Uani 1 1 d . U . . .
C3 C 0.7789(9) 0.1147(7) 0.1196(6) 0.026(2) Uani 1 1 d . U . . .
C4 C 0.7755(10) 0.0229(7) 0.1860(7) 0.032(2) Uani 1 1 d . U . . .
C5 C 0.6442(9) 0.0354(7) 0.2388(7) 0.030(2) Uani 1 1 d . U . . .
C6 C 0.4199(10) 0.1711(9) 0.2300(9) 0.046(3) Uani 1 1 d . U . . .
H6A H 0.3725 0.1568 0.1889 0.068 Uiso 1 1 calc R U . . .
H6B H 0.4012 0.2471 0.2270 0.068 Uiso 1 1 calc R U . . .
H6C H 0.3897 0.1359 0.2921 0.068 Uiso 1 1 calc R U . . .
C7 C 0.6054(10) 0.2832(7) 0.0670(7) 0.031(2) Uani 1 1 d . U . . .
H7A H 0.5930 0.2690 0.0109 0.047 Uiso 1 1 calc R U . . .
H7B H 0.6734 0.3250 0.0527 0.047 Uiso 1 1 calc R U . . .
H7C H 0.5207 0.3222 0.0968 0.047 Uiso 1 1 calc R U . . .
C8 C 0.8968(11) 0.1355(9) 0.0453(8) 0.045(3) Uani 1 1 d . U . . .
H8A H 0.9795 0.0899 0.0631 0.067 Uiso 1 1 calc R U . . .
H8B H 0.9015 0.2093 0.0357 0.067 Uiso 1 1 calc R U . . .
H8C H 0.8856 0.1209 -0.0110 0.067 Uiso 1 1 calc R U . . .
C9 C 0.8827(11) -0.0787(8) 0.1917(8) 0.041(3) Uani 1 1 d . U . . .
H9A H 0.8689 -0.1232 0.1549 0.061 Uiso 1 1 calc R U . . .
H9B H 0.8771 -0.1160 0.2549 0.061 Uiso 1 1 calc R U . . .
H9C H 0.9711 -0.0622 0.1688 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5906(12) -0.0479(9) 0.3140(9) 0.050(3) Uani 1 1 d . U . . .
H10A H 0.5093 -0.0144 0.3514 0.075 Uiso 1 1 calc R U . . .
H10B H 0.6582 -0.0839 0.3517 0.075 Uiso 1 1 calc R U . . .
H10C H 0.5698 -0.0990 0.2873 0.075 Uiso 1 1 calc R U . . .
C11 C 0.9229(9) 0.0344(8) 0.3827(7) 0.032(2) Uani 1 1 d . U . . .
C12 C 0.8396(10) 0.1055(9) 0.4400(7) 0.036(2) Uani 1 1 d . U . . .
C13 C 0.8723(10) 0.2047(8) 0.4032(8) 0.036(2) Uani 1 1 d . U . . .
C14 C 0.9770(9) 0.1916(7) 0.3237(7) 0.027(2) Uani 1 1 d . U . . .
C15 C 1.0025(8) 0.0872(7) 0.3154(7) 0.028(2) Uani 1 1 d . U . . .
C16 C 0.9266(11) -0.0820(9) 0.4102(9) 0.051(3) Uani 1 1 d . U . . .
H16A H 0.9838 -0.1177 0.3620 0.077 Uiso 1 1 calc R U . . .
H16B H 0.8358 -0.0932 0.4203 0.077 Uiso 1 1 calc R U . . .
H16C H 0.9625 -0.1106 0.4663 0.077 Uiso 1 1 calc R U . . .
C17 C 0.7494(14) 0.0757(12) 0.5291(8) 0.063(4) Uani 1 1 d . U . . .
H17A H 0.8039 0.0362 0.5748 0.094 Uiso 1 1 calc R U . . .
H17B H 0.6934 0.0321 0.5217 0.094 Uiso 1 1 calc R U . . .
H17C H 0.6922 0.1396 0.5489 0.094 Uiso 1 1 calc R U . . .
C18 C 0.8177(12) 0.3043(11) 0.4416(10) 0.056(3) Uani 1 1 d . U . . .
H18A H 0.7669 0.3582 0.3997 0.085 Uiso 1 1 calc R U . . .
H18B H 0.8920 0.3297 0.4496 0.085 Uiso 1 1 calc R U . . .
H18C H 0.7589 0.2892 0.5004 0.085 Uiso 1 1 calc R U . . .
C19 C 1.0526(10) 0.2732(8) 0.2710(9) 0.045(3) Uani 1 1 d . U . . .
H19A H 1.1401 0.2568 0.2888 0.068 Uiso 1 1 calc R U . . .
H19B H 1.0023 0.3423 0.2836 0.068 Uiso 1 1 calc R U . . .
H19C H 1.0652 0.2742 0.2061 0.068 Uiso 1 1 calc R U . . .
C20 C 1.1160(10) 0.0407(8) 0.2439(8) 0.041(3) Uani 1 1 d . U . . .
H20A H 1.1113 -0.0314 0.2455 0.062 Uiso 1 1 calc R U . . .
H20B H 1.2023 0.0404 0.2571 0.062 Uiso 1 1 calc R U . . .
H20C H 1.1068 0.0835 0.1836 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5045(14) 0.2797(11) 0.3791(8) 0.056(3) Uani 1 1 d . U . . .
C22 C 0.3843(12) 0.3475(9) 0.4412(8) 0.044(3) Uani 1 1 d . U . . .
H22 H 0.3708 0.4242 0.4138 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4208(15) 0.3249(14) 0.5392(10) 0.071(4) Uani 1 1 d . U . . .
H23A H 0.4346 0.2485 0.5650 0.085 Uiso 1 1 calc R U . . .
H23B H 0.5050 0.3467 0.5342 0.085 Uiso 1 1 calc R U . . .
C24 C 0.3058(15) 0.3865(14) 0.6034(11) 0.074(4) Uani 1 1 d . U . . .
H24A H 0.3287 0.3705 0.6645 0.089 Uiso 1 1 calc R U . . .
H24B H 0.2965 0.4630 0.5797 0.089 Uiso 1 1 calc R U . . .
C25 C 0.1803(12) 0.3587(10) 0.6103(9) 0.050(3) Uani 1 1 d . U . . .
H25A H 0.1085 0.4047 0.6460 0.060 Uiso 1 1 calc R U . . .
H25B H 0.1855 0.2853 0.6441 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1431(14) 0.3680(13) 0.5210(11) 0.068(4) Uani 1 1 d . U . . .
H26A H 0.1195 0.4433 0.4924 0.082 Uiso 1 1 calc R U . . .
H26B H 0.0633 0.3384 0.5311 0.082 Uiso 1 1 calc R U . . .
C27 C 0.2573(10) 0.3103(10) 0.4562(8) 0.043(3) Uani 1 1 d . U . . .
H27A H 0.2742 0.2338 0.4818 0.052 Uiso 1 1 calc R U . . .
H27B H 0.2297 0.3216 0.3972 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5414(13) 0.4222(9) 0.2537(10) 0.053(3) Uani 1 1 d . U . . .
C29 C 0.417(3) 0.505(2) 0.2429(19) 0.016(5) Uani 0.60(2) 1 d . U P A 1
H29 H 0.3478 0.4680 0.2836 0.020 Uiso 0.60(2) 1 calc R U P A 1
C30 C 0.392(2) 0.6009(17) 0.2854(14) 0.024(3) Uani 0.60(2) 1 d . U P A 1
H30A H 0.4206 0.5762 0.3448 0.029 Uiso 0.60(2) 1 calc R U P A 1
H30B H 0.4511 0.6470 0.2466 0.029 Uiso 0.60(2) 1 calc R U P A 1
C31 C 0.252(2) 0.6678(17) 0.3005(16) 0.050(6) Uani 0.60(2) 1 d . U P A 1
H31A H 0.1910 0.6272 0.3449 0.060 Uiso 0.60(2) 1 calc R U P A 1
H31B H 0.2513 0.7304 0.3236 0.060 Uiso 0.60(2) 1 calc R U P A 1
C32 C 0.213(3) 0.699(2) 0.213(2) 0.060(6) Uani 0.60(2) 1 d . U P A 1
H32A H 0.2707 0.7442 0.1717 0.072 Uiso 0.60(2) 1 calc R U P A 1
H32B H 0.1196 0.7408 0.2200 0.072 Uiso 0.60(2) 1 calc R U P A 1
C33 C 0.222(2) 0.6040(18) 0.1707(16) 0.037(5) Uani 0.60(2) 1 d . U P A 1
H33A H 0.1590 0.5607 0.2094 0.045 Uiso 0.60(2) 1 calc R U P A 1
H33B H 0.1965 0.6293 0.1101 0.045 Uiso 0.60(2) 1 calc R U P A 1
C34 C 0.3658(16) 0.5373(13) 0.1620(11) 0.031(4) Uani 0.60(2) 1 d . U P A 1
H34A H 0.3690 0.4739 0.1393 0.038 Uiso 0.60(2) 1 calc R U P A 1
H34B H 0.4249 0.5784 0.1160 0.038 Uiso 0.60(2) 1 calc R U P A 1
C29' C 0.405(5) 0.518(4) 0.259(3) 0.033(13) Uani 0.40(2) 1 d . U P A 2
H29' H 0.4332 0.5572 0.1960 0.040 Uiso 0.40(2) 1 calc R U P A 2
C30' C 0.401(3) 0.605(3) 0.302(2) 0.024(3) Uani 0.40(2) 1 d . U P A 2
H30C H 0.4914 0.6197 0.2925 0.029 Uiso 0.40(2) 1 calc R U P A 2
H30D H 0.3656 0.5897 0.3681 0.029 Uiso 0.40(2) 1 calc R U P A 2
C31' C 0.302(3) 0.702(2) 0.250(3) 0.051(8) Uani 0.40(2) 1 d . U P A 2
H31C H 0.2696 0.7569 0.2873 0.061 Uiso 0.40(2) 1 calc R U P A 2
H31D H 0.3545 0.7317 0.1922 0.061 Uiso 0.40(2) 1 calc R U P A 2
C32' C 0.177(4) 0.677(3) 0.229(3) 0.060(6) Uani 0.40(2) 1 d . U P A 2
H32C H 0.1070 0.6765 0.2844 0.072 Uiso 0.40(2) 1 calc R U P A 2
H32D H 0.1412 0.7366 0.1823 0.072 Uiso 0.40(2) 1 calc R U P A 2
C33' C 0.193(4) 0.585(3) 0.199(3) 0.051(11) Uani 0.40(2) 1 d . U P A 2
H33C H 0.2230 0.5990 0.1319 0.062 Uiso 0.40(2) 1 calc R U P A 2
H33D H 0.1040 0.5677 0.2106 0.062 Uiso 0.40(2) 1 calc R U P A 2
C34' C 0.284(2) 0.4924(19) 0.2354(18) 0.032(6) Uani 0.40(2) 1 d . U P A 2
H34C H 0.3168 0.4452 0.1910 0.039 Uiso 0.40(2) 1 calc R U P A 2
H34D H 0.2347 0.4544 0.2911 0.039 Uiso 0.40(2) 1 calc R U P A 2
C35 C 0.6787(13) 0.4289(9) 0.1965(8) 0.045(3) Uani 1 1 d . U . . .
C36 C 0.7107(9) 0.5266(7) 0.1414(7) 0.028(2) Uani 1 1 d . U . . .
H36 H 0.6329 0.5840 0.1586 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7253(10) 0.5355(8) 0.0386(7) 0.034(2) Uani 1 1 d . U . . .
H37A H 0.8020 0.4803 0.0181 0.041 Uiso 1 1 calc R U . . .
H37B H 0.6437 0.5230 0.0263 0.041 Uiso 1 1 calc R U . . .
C38 C 0.7467(16) 0.6419(12) -0.0149(11) 0.070(4) Uani 1 1 d . U . . .
H38A H 0.7632 0.6417 -0.0805 0.084 Uiso 1 1 calc R U . . .
H38B H 0.6648 0.6962 -0.0009 0.084 Uiso 1 1 calc R U . . .
C39 C 0.8629(13) 0.6688(10) 0.0070(10) 0.055(3) Uani 1 1 d . U . . .
H39A H 0.8695 0.7410 -0.0255 0.066 Uiso 1 1 calc R U . . .
H39B H 0.9464 0.6200 -0.0148 0.066 Uiso 1 1 calc R U . . .
C40 C 0.8494(11) 0.6618(8) 0.1085(8) 0.041(3) Uani 1 1 d . U . . .
H40A H 0.9295 0.6771 0.1204 0.049 Uiso 1 1 calc R U . . .
H40B H 0.7701 0.7146 0.1299 0.049 Uiso 1 1 calc R U . . .
C41 C 0.8348(11) 0.5535(9) 0.1588(8) 0.043(3) Uani 1 1 d . U . . .
H41A H 0.8262 0.5493 0.2246 0.052 Uiso 1 1 calc R U . . .
H41B H 0.9160 0.5013 0.1390 0.052 Uiso 1 1 calc R U . . .
C42 C 0.512(2) 0.9235(17) 0.0872(16) 0.110(7) Uani 1 1 d . U . . .
H42 H 0.5211 0.8861 0.1469 0.132 Uiso 1 1 calc R U . . .
C43 C 0.393(2) 0.9540(17) 0.0506(16) 0.103(6) Uani 1 1 d . U . . .
H43 H 0.3262 0.9141 0.0723 0.124 Uiso 1 1 calc R U . . .
C44 C 0.377(3) 1.039(2) -0.014(2) 0.136(9) Uani 1 1 d . U . . .
H44 H 0.2891 1.0800 -0.0153 0.163 Uiso 1 1 calc R U . . .
N1 N 0.5456(10) 0.1768(9) 0.4006(7) 0.056(3) Uani 1 1 d . . . . .
N2 N 0.5506(11) 0.3207(8) 0.2955(8) 0.056(3) Uani 1 1 d . . . . .
N3 N 0.7808(13) 0.3396(9) 0.1958(9) 0.075(4) Uani 1 1 d . . . . .
U1 U 0.74266(3) 0.18273(2) 0.27981(2) 0.01918(15) 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 C5 1.392(13) . ?
C1 C2 1.400(13) . ?
C1 C6 1.490(13) . ?
C1 U1 2.752(9) . ?
C2 C3 1.400(13) . ?
C2 C7 1.517(13) . ?
C2 U1 2.737(9) . ?
C3 C4 1.400(13) . ?
C3 C8 1.514(14) . ?
C3 U1 2.762(9) . ?
C4 C5 1.421(14) . ?
C4 C9 1.523(13) . ?
C4 U1 2.788(9) . ?
C5 C10 1.519(13) . ?
C5 U1 2.733(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C15 1.353(13) . ?
C11 C12 1.439(15) . ?
C11 C16 1.510(14) . ?
C11 U1 2.827(10) . ?
C12 C13 1.415(15) . ?
C12 C17 1.508(16) . ?
C12 U1 2.767(10) . ?
C13 C14 1.455(15) . ?
C13 C18 1.517(16) . ?
C13 U1 2.715(10) . ?
C14 C15 1.392(13) . ?
C14 C19 1.491(14) . ?
C14 U1 2.759(9) . ?
C15 C20 1.535(14) . ?
C15 U1 2.824(9) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N2 1.306(16) . ?
C21 N1 1.318(17) . ?
C21 C22 1.612(18) . ?
C21 U1 2.789(14) . ?
C22 C27 1.502(15) . ?
C22 C23 1.592(18) . ?
C22 H22 1.0000 . ?
C23 C24 1.56(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.445(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.495(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.539(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N2 1.347(16) . ?
C28 C29 1.49(3) . ?
C28 C35 1.519(19) . ?
C28 C29' 1.66(5) . ?
C29 C34 1.41(3) . ?
C29 C30 1.52(3) . ?
C29 H29 1.0000 . ?
C30 C31 1.50(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.44(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.55(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.54(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C29' C30' 1.48(6) . ?
C29' C34' 1.56(6) . ?
C29' H29' 1.0000 . ?
C30' C31' 1.61(4) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' C32' 1.57(6) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' C33' 1.39(6) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' C34' 1.43(5) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35 N3 1.384(17) . ?
C35 C36 1.454(13) . ?
C36 C37 1.540(14) . ?
C36 C41 1.547(14) . ?
C36 H36 1.0000 . ?
C37 C38 1.511(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.500(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.525(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.502(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.42(3) . ?
C42 C44 1.51(3) 2_675 ?
C42 H42 0.9500 . ?
C43 C44 1.33(3) . ?
C43 H43 0.9500 . ?
C44 C42 1.51(3) 2_675 ?
C44 H44 0.9500 . ?
N1 U1 2.447(10) . ?
N2 U1 2.364(11) . ?
N3 U1 2.270(11) . ?

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
C5 C1 C2 106.9(8) . . ?
C5 C1 C6 127.4(9) . . ?
C2 C1 C6 125.6(9) . . ?
C5 C1 U1 74.5(5) . . ?
C2 C1 U1 74.6(5) . . ?
C6 C1 U1 119.7(7) . . ?
C1 C2 C3 109.4(8) . . ?
C1 C2 C7 124.8(9) . . ?
C3 C2 C7 125.6(9) . . ?
C1 C2 U1 75.8(5) . . ?
C3 C2 U1 76.2(5) . . ?
C7 C2 U1 119.1(6) . . ?
C4 C3 C2 107.6(8) . . ?
C4 C3 C8 126.1(9) . . ?
C2 C3 C8 126.1(9) . . ?
C4 C3 U1 76.4(5) . . ?
C2 C3 U1 74.3(5) . . ?
C8 C3 U1 119.2(6) . . ?
C3 C4 C5 107.1(8) . . ?
C3 C4 C9 126.9(10) . . ?
C5 C4 C9 125.3(9) . . ?
C3 C4 U1 74.4(5) . . ?
C5 C4 U1 73.0(5) . . ?
C9 C4 U1 125.8(7) . . ?
C1 C5 C4 108.9(8) . . ?
C1 C5 C10 124.7(9) . . ?
C4 C5 C10 125.8(9) . . ?
C1 C5 U1 76.1(5) . . ?
C4 C5 U1 77.2(5) . . ?
C10 C5 U1 120.1(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 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 . . ?
C15 C11 C12 108.8(9) . . ?
C15 C11 C16 130.0(10) . . ?
C12 C11 C16 120.5(10) . . ?
C15 C11 U1 76.0(6) . . ?
C12 C11 U1 72.8(5) . . ?
C16 C11 U1 124.8(7) . . ?
C13 C12 C11 107.0(9) . . ?
C13 C12 C17 126.5(11) . . ?
C11 C12 C17 125.9(11) . . ?
C13 C12 U1 73.1(6) . . ?
C11 C12 U1 77.4(6) . . ?
C17 C12 U1 121.7(7) . . ?
C12 C13 C14 106.7(9) . . ?
C12 C13 C18 127.4(11) . . ?
C14 C13 C18 125.7(10) . . ?
C12 C13 U1 77.1(6) . . ?
C14 C13 U1 76.3(6) . . ?
C18 C13 U1 116.0(7) . . ?
C15 C14 C13 107.1(9) . . ?
C15 C14 C19 127.8(9) . . ?
C13 C14 C19 124.5(9) . . ?
C15 C14 U1 78.2(5) . . ?
C13 C14 U1 72.9(5) . . ?
C19 C14 U1 120.9(6) . . ?
C11 C15 C14 110.3(9) . . ?
C11 C15 C20 126.9(9) . . ?
C14 C15 C20 122.4(8) . . ?
C11 C15 U1 76.3(5) . . ?
C14 C15 U1 73.0(5) . . ?
C20 C15 U1 122.2(7) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 N1 114.2(12) . . ?
N2 C21 C22 121.0(12) . . ?
N1 C21 C22 123.5(10) . . ?
N2 C21 U1 57.7(7) . . ?
N1 C21 U1 61.3(7) . . ?
C22 C21 U1 169.2(8) . . ?
C27 C22 C23 105.2(9) . . ?
C27 C22 C21 110.9(9) . . ?
C23 C22 C21 107.9(11) . . ?
C27 C22 H22 110.9 . . ?
C23 C22 H22 110.9 . . ?
C21 C22 H22 110.9 . . ?
C24 C23 C22 110.3(12) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 111.1(11) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 114.1(12) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 112.2(11) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C22 C27 C26 112.2(11) . . ?
C22 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C22 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N2 C28 C29 127.5(15) . . ?
N2 C28 C35 106.0(10) . . ?
C29 C28 C35 124.4(14) . . ?
N2 C28 C29' 127(2) . . ?
C35 C28 C29' 127(2) . . ?
C34 C29 C28 123(2) . . ?
C34 C29 C30 108.4(19) . . ?
C28 C29 C30 118(2) . . ?
C34 C29 H29 100.8 . . ?
C28 C29 H29 100.8 . . ?
C30 C29 H29 100.8 . . ?
C31 C30 C29 118.9(19) . . ?
C31 C30 H30A 107.6 . . ?
C29 C30 H30A 107.6 . . ?
C31 C30 H30B 107.6 . . ?
C29 C30 H30B 107.6 . . ?
H30A C30 H30B 107.0 . . ?
C32 C31 C30 106(2) . . ?
C32 C31 H31A 110.6 . . ?
C30 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 C33 113(2) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 109.1(19) . . ?
C34 C33 H33A 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C29 C34 C33 114.9(18) . . ?
C29 C34 H34A 108.5 . . ?
C33 C34 H34A 108.5 . . ?
C29 C34 H34B 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C30' C29' C34' 127(4) . . ?
C30' C29' C28 118(4) . . ?
C34' C29' C28 114(3) . . ?
C30' C29' H29' 94.0 . . ?
C34' C29' H29' 94.0 . . ?
C28 C29' H29' 94.0 . . ?
C29' C30' C31' 102(3) . . ?
C29' C30' H30C 111.4 . . ?
C31' C30' H30C 111.4 . . ?
C29' C30' H30D 111.4 . . ?
C31' C30' H30D 111.4 . . ?
H30C C30' H30D 109.2 . . ?
C32' C31' C30' 117(3) . . ?
C32' C31' H31C 108.0 . . ?
C30' C31' H31C 108.0 . . ?
C32' C31' H31D 108.0 . . ?
C30' C31' H31D 108.0 . . ?
H31C C31' H31D 107.2 . . ?
C33' C32' C31' 118(3) . . ?
C33' C32' H32C 107.7 . . ?
C31' C32' H32C 107.7 . . ?
C33' C32' H32D 107.7 . . ?
C31' C32' H32D 107.7 . . ?
H32C C32' H32D 107.1 . . ?
C32' C33' C34' 118(4) . . ?
C32' C33' H33C 107.7 . . ?
C34' C33' H33C 107.7 . . ?
C32' C33' H33D 107.7 . . ?
C34' C33' H33D 107.7 . . ?
H33C C33' H33D 107.1 . . ?
C33' C34' C29' 113(3) . . ?
C33' C34' H34C 109.1 . . ?
C29' C34' H34C 109.1 . . ?
C33' C34' H34D 109.1 . . ?
C29' C34' H34D 109.1 . . ?
H34C C34' H34D 107.8 . . ?
N3 C35 C36 116.7(11) . . ?
N3 C35 C28 120.1(10) . . ?
C36 C35 C28 123.2(11) . . ?
C35 C36 C37 114.5(8) . . ?
C35 C36 C41 115.0(9) . . ?
C37 C36 C41 108.4(8) . . ?
C35 C36 H36 106.1 . . ?
C37 C36 H36 106.1 . . ?
C41 C36 H36 106.1 . . ?
C38 C37 C36 112.4(10) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 111.4(10) . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 112.2(11) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 109.6(9) . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40 C41 C36 111.2(10) . . ?
C40 C41 H41A 109.4 . . ?
C36 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C36 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C44 108(2) . 2_675 ?
C43 C42 H42 126.0 . . ?
C44 C42 H42 126.0 2_675 . ?
C44 C43 C42 119(2) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C42 126(2) . 2_675 ?
C43 C44 H44 117.1 . . ?
C42 C44 H44 117.1 2_675 . ?
C21 N1 U1 90.5(8) . . ?
C21 N2 C28 130.2(13) . . ?
C21 N2 U1 94.5(9) . . ?
C28 N2 U1 126.2(9) . . ?
C35 N3 U1 119.9(9) . . ?
N3 U1 N2 67.8(4) . . ?
N3 U1 N1 120.2(5) . . ?
N2 U1 N1 54.5(4) . . ?
N3 U1 C13 88.5(3) . . ?
N2 U1 C13 100.7(4) . . ?
N1 U1 C13 87.7(4) . . ?
N3 U1 C5 130.3(3) . . ?
N2 U1 C5 101.9(3) . . ?
N1 U1 C5 79.6(4) . . ?
C13 U1 C5 140.3(3) . . ?
N3 U1 C2 81.9(3) . . ?
N2 U1 C2 82.2(3) . . ?
N1 U1 C2 103.2(3) . . ?
C13 U1 C2 168.1(3) . . ?
C5 U1 C2 48.4(3) . . ?
N3 U1 C1 106.1(3) . . ?
N2 U1 C1 76.5(3) . . ?
N1 U1 C1 76.5(3) . . ?
C13 U1 C1 162.3(3) . . ?
C5 U1 C1 29.4(3) . . ?
C2 U1 C1 29.5(3) . . ?
N3 U1 C14 77.2(3) . . ?
N2 U1 C14 120.7(3) . . ?
N1 U1 C14 118.2(3) . . ?
C13 U1 C14 30.8(3) . . ?
C5 U1 C14 136.8(3) . . ?
C2 U1 C14 138.6(3) . . ?
C1 U1 C14 161.5(3) . . ?
N3 U1 C3 88.1(4) . . ?
N2 U1 C3 111.2(3) . . ?
N1 U1 C3 124.5(3) . . ?
C13 U1 C3 143.8(3) . . ?
C5 U1 C3 48.8(3) . . ?
C2 U1 C3 29.5(3) . . ?
C1 U1 C3 49.0(3) . . ?
C14 U1 C3 113.9(3) . . ?
N3 U1 C12 118.4(3) . . ?
N2 U1 C12 111.5(4) . . ?
N1 U1 C12 74.2(3) . . ?
C13 U1 C12 29.9(3) . . ?
C5 U1 C12 110.7(3) . . ?
C2 U1 C12 158.3(3) . . ?
C1 U1 C12 134.7(3) . . ?
C14 U1 C12 49.2(3) . . ?
C3 U1 C12 135.8(3) . . ?
N3 U1 C4 116.9(4) . . ?
N2 U1 C4 125.0(3) . . ?
N1 U1 C4 108.5(4) . . ?
C13 U1 C4 132.9(3) . . ?
C5 U1 C4 29.8(3) . . ?
C2 U1 C4 48.3(3) . . ?
C1 U1 C4 48.8(3) . . ?
C14 U1 C4 113.1(3) . . ?
C3 U1 C4 29.2(3) . . ?
C12 U1 C4 111.3(3) . . ?
N3 U1 C21 92.0(5) . . ?
N2 U1 C21 27.8(4) . . ?
N1 U1 C21 28.2(3) . . ?
C13 U1 C21 88.2(4) . . ?
C5 U1 C21 97.1(3) . . ?
C2 U1 C21 99.2(3) . . ?
C1 U1 C21 81.6(3) . . ?
C14 U1 C21 116.8(3) . . ?
C3 U1 C21 128.0(3) . . ?
C12 U1 C21 88.3(4) . . ?
C4 U1 C21 126.6(3) . . ?

_refine_diff_density_max         3.236
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.239

####################################################################### 
# 
# 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_compound12
_audit_block_doi                 10.5517/ccdc.csd.cc1m76qs
_database_code_depnum_ccdc_archive 'CCDC 1496485'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H38 O2 U'
_chemical_formula_sum            'C34 H38 O2 U'
_chemical_formula_weight         716.67

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'
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                   9.525(4)
_cell_length_b                   18.419(8)
_cell_length_c                   16.332(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.404(9)
_cell_angle_gamma                90
_cell_volume                     2863(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2270
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      23.30

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.698
_shelx_estimated_absorpt_T_min   0.395
_shelx_estimated_absorpt_T_max   0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15998
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.667
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5172
_reflns_number_gt                3642
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0334P)²+3.5458P] 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         5172
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.6438(8) 0.0836(4) 0.2684(5) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.5375(9) 0.0779(4) 0.3264(5) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.4111(9) 0.0598(4) 0.2827(5) 0.033(2) Uani 1 1 d . . . . .
C4 C 0.4371(9) 0.0552(4) 0.1991(5) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.5814(9) 0.0709(4) 0.1908(5) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.7962(9) 0.1016(5) 0.2889(6) 0.055(3) Uani 1 1 d . . . . .
H6A H 0.8325 0.0694 0.3325 0.082 Uiso 1 1 calc R U . . .
H6B H 0.8037 0.1522 0.3073 0.082 Uiso 1 1 calc R U . . .
H6C H 0.8512 0.0950 0.2400 0.082 Uiso 1 1 calc R U . . .
C7 C 0.5563(12) 0.0873(5) 0.4176(5) 0.060(3) Uani 1 1 d . . . . .
H7A H 0.4680 0.1043 0.4396 0.089 Uiso 1 1 calc R U . . .
H7B H 0.6304 0.1230 0.4297 0.089 Uiso 1 1 calc R U . . .
H7C H 0.5826 0.0407 0.4428 0.089 Uiso 1 1 calc R U . . .
C8 C 0.2736(10) 0.0392(4) 0.3221(6) 0.052(3) Uani 1 1 d . . . . .
H8A H 0.2796 -0.0109 0.3420 0.078 Uiso 1 1 calc R U . . .
H8B H 0.1955 0.0436 0.2814 0.078 Uiso 1 1 calc R U . . .
H8C H 0.2577 0.0719 0.3681 0.078 Uiso 1 1 calc R U . . .
C9 C 0.3369(11) 0.0310(5) 0.1301(6) 0.055(3) Uani 1 1 d . . . . .
H9A H 0.3396 0.0658 0.0848 0.083 Uiso 1 1 calc R U . . .
H9B H 0.2413 0.0286 0.1499 0.083 Uiso 1 1 calc R U . . .
H9C H 0.3648 -0.0171 0.1109 0.083 Uiso 1 1 calc R U . . .
C10 C 0.6546(11) 0.0707(5) 0.1097(6) 0.058(3) Uani 1 1 d . . . . .
H10A H 0.6849 0.0212 0.0972 0.087 Uiso 1 1 calc R U . . .
H10B H 0.7366 0.1028 0.1137 0.087 Uiso 1 1 calc R U . . .
H10C H 0.5893 0.0879 0.0660 0.087 Uiso 1 1 calc R U . . .
C11 C 0.3595(9) 0.3279(4) 0.1990(6) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.3214(9) 0.3152(4) 0.2805(5) 0.040(2) Uani 1 1 d . . . . .
C13 C 0.2243(9) 0.2562(5) 0.2779(5) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.2029(8) 0.2333(4) 0.1967(5) 0.035(2) Uani 1 1 d . . . . .
C15 C 0.2903(9) 0.2766(4) 0.1475(5) 0.037(2) Uani 1 1 d . . . . .
C16 C 0.4542(11) 0.3875(5) 0.1725(7) 0.061(3) Uani 1 1 d . . . . .
H16A H 0.4882 0.4152 0.2205 0.091 Uiso 1 1 calc R U . . .
H16B H 0.5343 0.3664 0.1451 0.091 Uiso 1 1 calc R U . . .
H16C H 0.4021 0.4197 0.1344 0.091 Uiso 1 1 calc R U . . .
C17 C 0.3716(10) 0.3574(5) 0.3560(6) 0.058(3) Uani 1 1 d . . . . .
H17A H 0.3286 0.3371 0.4045 0.088 Uiso 1 1 calc R U . . .
H17B H 0.4741 0.3539 0.3626 0.088 Uiso 1 1 calc R U . . .
H17C H 0.3443 0.4085 0.3498 0.088 Uiso 1 1 calc R U . . .
C18 C 0.1482(10) 0.2266(5) 0.3496(5) 0.050(3) Uani 1 1 d . . . . .
H18A H 0.2166 0.2135 0.3937 0.075 Uiso 1 1 calc R U . . .
H18B H 0.0947 0.1833 0.3325 0.075 Uiso 1 1 calc R U . . .
H18C H 0.0839 0.2635 0.3695 0.075 Uiso 1 1 calc R U . . .
C19 C 0.1003(9) 0.1790(5) 0.1653(6) 0.050(2) Uani 1 1 d . . . . .
H19A H 0.0895 0.1410 0.2065 0.075 Uiso 1 1 calc R U . . .
H19B H 0.1338 0.1574 0.1149 0.075 Uiso 1 1 calc R U . . .
H19C H 0.0095 0.2027 0.1537 0.075 Uiso 1 1 calc R U . . .
C20 C 0.3049(13) 0.2723(6) 0.0564(6) 0.071(3) Uani 1 1 d . . . . .
H20A H 0.2752 0.3184 0.0313 0.106 Uiso 1 1 calc R U . . .
H20B H 0.2457 0.2330 0.0340 0.106 Uiso 1 1 calc R U . . .
H20C H 0.4032 0.2628 0.0446 0.106 Uiso 1 1 calc R U . . .
C21 C 0.7330(8) 0.2919(4) 0.2833(4) 0.0249(17) Uani 1 1 d . . . . .
C22 C 0.7380(8) 0.2871(4) 0.2004(5) 0.0281(18) Uani 1 1 d . . . . .
C23 C 0.8393(8) 0.3276(4) 0.1545(4) 0.0260(18) Uani 1 1 d . . . . .
C24 C 0.8400(9) 0.3223(4) 0.0691(5) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.7766 0.2903 0.0407 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9326(10) 0.3634(5) 0.0263(5) 0.049(3) Uani 1 1 d . . . . .
H25 H 0.9301 0.3615 -0.0319 0.059 Uiso 1 1 calc R U . . .
C26 C 1.0295(10) 0.4074(5) 0.0677(5) 0.048(2) Uani 1 1 d . . . . .
H26 H 1.0957 0.4342 0.0379 0.058 Uiso 1 1 calc R U . . .
C27 C 1.0305(8) 0.4127(4) 0.1510(5) 0.035(2) Uani 1 1 d . . . . .
H27 H 1.0975 0.4435 0.1782 0.042 Uiso 1 1 calc R U . . .
C28 C 0.9344(8) 0.3733(4) 0.1984(5) 0.0242(17) Uani 1 1 d . . . . .
C29 C 0.9308(7) 0.3789(4) 0.2867(4) 0.0234(17) Uani 1 1 d . . . . .
C30 C 1.0223(8) 0.4232(4) 0.3331(5) 0.0314(19) Uani 1 1 d . . . . .
H30 H 1.0896 0.4513 0.3059 0.038 Uiso 1 1 calc R U . . .
C31 C 1.0182(9) 0.4273(4) 0.4173(5) 0.041(2) Uani 1 1 d . . . . .
H31 H 1.0832 0.4573 0.4475 0.049 Uiso 1 1 calc R U . . .
C32 C 0.9183(9) 0.3875(4) 0.4578(5) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.9145 0.3907 0.5158 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8242(8) 0.3430(4) 0.4145(5) 0.0322(19) Uani 1 1 d . . . . .
H33 H 0.7568 0.3158 0.4428 0.039 Uiso 1 1 calc R U . . .
C34 C 0.8282(7) 0.3381(4) 0.3288(4) 0.0222(17) Uani 1 1 d . . . . .
O1 O 0.6320(5) 0.2535(3) 0.3208(3) 0.0294(13) Uani 1 1 d . . . . .
O2 O 0.6425(6) 0.2421(3) 0.1615(3) 0.0357(14) Uani 1 1 d . . . . .
U1 U 0.47754(3) 0.19918(2) 0.23865(2) 0.03034(12) 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 C5 1.397(12) . ?
C1 C2 1.419(10) . ?
C1 C6 1.513(11) . ?
C1 U1 2.686(7) . ?
C2 C3 1.414(12) . ?
C2 C7 1.503(11) . ?
C2 U1 2.702(8) . ?
C3 C4 1.399(12) . ?
C3 C8 1.531(11) . ?
C3 U1 2.748(7) . ?
C4 C5 1.417(12) . ?
C4 C9 1.514(12) . ?
C4 U1 2.753(7) . ?
C5 C10 1.521(11) . ?
C5 U1 2.690(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C15 1.411(12) . ?
C11 C12 1.413(12) . ?
C11 C16 1.496(11) . ?
C11 U1 2.691(7) . ?
C12 C13 1.428(12) . ?
C12 C17 1.518(12) . ?
C12 U1 2.708(8) . ?
C13 C14 1.397(11) . ?
C13 C18 1.506(11) . ?
C13 U1 2.731(8) . ?
C14 C15 1.424(11) . ?
C14 C19 1.475(11) . ?
C14 U1 2.749(8) . ?
C15 C20 1.502(12) . ?
C15 U1 2.684(8) . ?
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 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 1.360(10) . ?
C21 O1 1.361(8) . ?
C21 C34 1.429(10) . ?
C21 U1 3.037(8) . ?
C22 O2 1.367(9) . ?
C22 C23 1.453(10) . ?
C22 U1 3.049(7) . ?
C23 C24 1.399(11) . ?
C23 C28 1.411(10) . ?
C24 C25 1.376(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.422(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.447(10) . ?
C29 C30 1.394(10) . ?
C29 C34 1.431(9) . ?
C30 C31 1.380(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(10) . ?
C33 H33 0.9500 . ?
O1 U1 2.191(5) . ?
O2 U1 2.202(5) . ?

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
C5 C1 C2 107.8(7) . . ?
C5 C1 C6 127.2(8) . . ?
C2 C1 C6 125.0(8) . . ?
C5 C1 U1 75.1(5) . . ?
C2 C1 U1 75.4(4) . . ?
C6 C1 U1 114.7(5) . . ?
C3 C2 C1 107.3(7) . . ?
C3 C2 C7 126.2(8) . . ?
C1 C2 C7 126.5(8) . . ?
C3 C2 U1 76.7(4) . . ?
C1 C2 U1 74.1(4) . . ?
C7 C2 U1 116.3(5) . . ?
C4 C3 C2 108.9(7) . . ?
C4 C3 C8 125.8(8) . . ?
C2 C3 C8 124.8(8) . . ?
C4 C3 U1 75.5(4) . . ?
C2 C3 U1 73.2(4) . . ?
C8 C3 U1 123.5(5) . . ?
C3 C4 C5 107.1(7) . . ?
C3 C4 C9 127.7(8) . . ?
C5 C4 C9 124.9(8) . . ?
C3 C4 U1 75.1(4) . . ?
C5 C4 U1 72.5(4) . . ?
C9 C4 U1 122.4(6) . . ?
C1 C5 C4 108.9(7) . . ?
C1 C5 C10 126.7(8) . . ?
C4 C5 C10 124.4(8) . . ?
C1 C5 U1 74.8(4) . . ?
C4 C5 U1 77.4(4) . . ?
C10 C5 U1 116.3(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 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 . . ?
C15 C11 C12 108.6(7) . . ?
C15 C11 C16 126.2(8) . . ?
C12 C11 C16 125.2(8) . . ?
C15 C11 U1 74.5(4) . . ?
C12 C11 U1 75.5(4) . . ?
C16 C11 U1 117.7(6) . . ?
C11 C12 C13 106.8(7) . . ?
C11 C12 C17 126.6(8) . . ?
C13 C12 C17 126.6(8) . . ?
C11 C12 U1 74.2(4) . . ?
C13 C12 U1 75.7(5) . . ?
C17 C12 U1 116.8(5) . . ?
C14 C13 C12 109.1(8) . . ?
C14 C13 C18 125.0(8) . . ?
C12 C13 C18 125.8(8) . . ?
C14 C13 U1 75.9(5) . . ?
C12 C13 U1 73.9(5) . . ?
C18 C13 U1 120.1(6) . . ?
C13 C14 C15 107.5(7) . . ?
C13 C14 C19 127.0(8) . . ?
C15 C14 C19 125.3(8) . . ?
C13 C14 U1 74.5(5) . . ?
C15 C14 U1 72.3(5) . . ?
C19 C14 U1 122.8(5) . . ?
C11 C15 C14 107.9(7) . . ?
C11 C15 C20 124.4(8) . . ?
C14 C15 C20 127.6(9) . . ?
C11 C15 U1 75.1(5) . . ?
C14 C15 U1 77.3(5) . . ?
C20 C15 U1 115.8(6) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O1 117.9(7) . . ?
C22 C21 C34 120.6(7) . . ?
O1 C21 C34 121.4(6) . . ?
C22 C21 U1 77.6(5) . . ?
O1 C21 U1 40.6(3) . . ?
C34 C21 U1 160.8(5) . . ?
C21 C22 O2 116.9(7) . . ?
C21 C22 C23 122.1(7) . . ?
O2 C22 C23 121.0(7) . . ?
C21 C22 U1 76.6(4) . . ?
O2 C22 U1 40.7(3) . . ?
C23 C22 U1 160.4(6) . . ?
C24 C23 C28 121.3(7) . . ?
C24 C23 C22 120.6(7) . . ?
C28 C23 C22 118.1(7) . . ?
C25 C24 C23 119.8(8) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.2(8) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.4(8) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 122.0(8) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C23 C28 C27 116.2(7) . . ?
C23 C28 C29 120.5(6) . . ?
C27 C28 C29 123.3(7) . . ?
C30 C29 C34 118.0(7) . . ?
C30 C29 C28 122.9(7) . . ?
C34 C29 C28 119.1(7) . . ?
C31 C30 C29 122.1(7) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 119.5(8) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.6(8) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.2(7) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C21 120.9(7) . . ?
C33 C34 C29 119.5(7) . . ?
C21 C34 C29 119.6(6) . . ?
C21 O1 U1 115.5(4) . . ?
C22 O2 U1 115.4(4) . . ?
O1 U1 O2 73.11(19) . . ?
O1 U1 C15 120.7(2) . . ?
O2 U1 C15 88.0(2) . . ?
O1 U1 C1 82.8(2) . . ?
O2 U1 C1 87.6(2) . . ?
C15 U1 C1 153.4(3) . . ?
O1 U1 C5 109.4(2) . . ?
O2 U1 C5 82.5(2) . . ?
C15 U1 C5 123.3(3) . . ?
C1 U1 C5 30.1(2) . . ?
O1 U1 C11 90.5(2) . . ?
O2 U1 C11 81.2(2) . . ?
C15 U1 C11 30.4(3) . . ?
C1 U1 C11 168.3(2) . . ?
C5 U1 C11 149.2(3) . . ?
O1 U1 C2 86.0(2) . . ?
O2 U1 C2 117.4(2) . . ?
C15 U1 C2 148.6(3) . . ?
C1 U1 C2 30.5(2) . . ?
C5 U1 C2 49.9(2) . . ?
C11 U1 C2 158.9(2) . . ?
O1 U1 C12 81.2(2) . . ?
O2 U1 C12 105.9(2) . . ?
C15 U1 C12 50.3(3) . . ?
C1 U1 C12 155.0(3) . . ?
C5 U1 C12 168.3(3) . . ?
C11 U1 C12 30.3(2) . . ?
C2 U1 C12 128.7(2) . . ?
O1 U1 C13 105.0(2) . . ?
O2 U1 C13 130.9(2) . . ?
C15 U1 C13 49.7(3) . . ?
C1 U1 C13 141.5(2) . . ?
C5 U1 C13 138.2(3) . . ?
C11 U1 C13 49.7(3) . . ?
C2 U1 C13 111.3(2) . . ?
C12 U1 C13 30.4(2) . . ?
O1 U1 C3 115.0(2) . . ?
O2 U1 C3 131.5(2) . . ?
C15 U1 C3 119.1(3) . . ?
C1 U1 C3 49.6(2) . . ?
C5 U1 C3 49.2(2) . . ?
C11 U1 C3 142.0(3) . . ?
C2 U1 C3 30.1(2) . . ?
C12 U1 C3 122.5(3) . . ?
C13 U1 C3 94.7(2) . . ?
O1 U1 C14 131.0(2) . . ?
O2 U1 C14 118.0(2) . . ?
C15 U1 C14 30.4(2) . . ?
C1 U1 C14 140.7(2) . . ?
C5 U1 C14 119.1(3) . . ?
C11 U1 C14 49.8(2) . . ?
C2 U1 C14 119.9(2) . . ?
C12 U1 C14 49.9(2) . . ?
C13 U1 C14 29.5(2) . . ?
C3 U1 C14 93.0(2) . . ?
O1 U1 C4 131.8(2) . . ?
O2 U1 C4 107.9(2) . . ?
C15 U1 C4 107.4(3) . . ?
C1 U1 C4 49.8(3) . . ?
C5 U1 C4 30.1(2) . . ?
C11 U1 C4 137.7(3) . . ?
C2 U1 C4 49.6(3) . . ?
C12 U1 C4 138.3(3) . . ?
C13 U1 C4 108.0(3) . . ?
C3 U1 C4 29.5(2) . . ?
C14 U1 C4 92.3(2) . . ?

_refine_diff_density_max         2.395
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.154

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

data_compound4
_audit_block_doi                 10.5517/ccdc.csd.cc1m76rt
_database_code_depnum_ccdc_archive 'CCDC 1496486'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H63 N Si2 U'
_chemical_formula_sum            'C49 H63 N Si2 U'
_chemical_formula_weight         960.21

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'
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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.716(5)
_cell_length_b                   21.054(10)
_cell_length_c                   21.626(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.336(12)
_cell_angle_gamma                90
_cell_volume                     4424(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    903
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      24.66

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.756
_shelx_estimated_absorpt_T_min   0.353
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19859
_diffrn_reflns_av_unetI/netI     0.1589
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.350
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             7874
_reflns_number_gt                5736
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0498P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7874
_refine_ls_number_parameters     498
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1548
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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 0.2611(8) 0.1186(5) 0.8992(4) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.3194(8) 0.1184(5) 0.8388(4) 0.019(2) Uani 1 1 d . . . . .
C3 C 0.2587(9) 0.1694(5) 0.8044(4) 0.021(2) Uani 1 1 d . . . . .
C4 C 0.1623(8) 0.2000(5) 0.8446(4) 0.019(2) Uani 1 1 d . . . . .
C5 C 0.1641(8) 0.1683(5) 0.9020(4) 0.022(2) Uani 1 1 d . . . . .
C6 C 0.2831(9) 0.0663(5) 0.9452(5) 0.031(2) Uani 1 1 d . . . . .
H6A H 0.2403 0.0779 0.9845 0.046 Uiso 1 1 calc R U . . .
H6B H 0.3820 0.0598 0.9516 0.046 Uiso 1 1 calc R U . . .
H6C H 0.2414 0.0271 0.9295 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4025(10) 0.0636(5) 0.8118(5) 0.031(3) Uani 1 1 d . . . . .
H7A H 0.4732 0.0504 0.8417 0.047 Uiso 1 1 calc R U . . .
H7B H 0.4466 0.0775 0.7735 0.047 Uiso 1 1 calc R U . . .
H7C H 0.3411 0.0278 0.8030 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2744(10) 0.1774(6) 0.7371(5) 0.035(3) Uani 1 1 d . . . . .
H8A H 0.3695 0.1895 0.7279 0.053 Uiso 1 1 calc R U . . .
H8B H 0.2117 0.2107 0.7224 0.053 Uiso 1 1 calc R U . . .
H8C H 0.2524 0.1374 0.7161 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0607(9) 0.2506(5) 0.8261(5) 0.025(2) Uani 1 1 d . . . . .
H9A H -0.0324 0.2327 0.8260 0.038 Uiso 1 1 calc R U . . .
H9B H 0.0828 0.2661 0.7846 0.038 Uiso 1 1 calc R U . . .
H9C H 0.0657 0.2858 0.8556 0.038 Uiso 1 1 calc R U . . .
C10 C 0.0616(8) 0.1780(5) 0.9532(5) 0.028(2) Uani 1 1 d . . . . .
H10A H 0.0228 0.2208 0.9502 0.041 Uiso 1 1 calc R U . . .
H10B H 0.1078 0.1729 0.9933 0.041 Uiso 1 1 calc R U . . .
H10C H -0.0124 0.1466 0.9493 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6766(8) 0.2885(6) 0.9028(4) 0.027(3) Uani 1 1 d . . . . .
C12 C 0.6872(9) 0.2333(5) 0.9406(5) 0.024(2) Uani 1 1 d . . . . .
C13 C 0.6788(8) 0.1798(5) 0.9036(4) 0.019(2) Uani 1 1 d . U . . .
C14 C 0.6666(8) 0.2014(5) 0.8403(4) 0.026(2) Uani 1 1 d . . . . .
C15 C 0.6665(9) 0.2668(5) 0.8412(4) 0.027(2) Uani 1 1 d . . . . .
C16 C 0.6944(10) 0.3548(6) 0.9251(5) 0.039(3) Uani 1 1 d . . . . .
H16A H 0.6463 0.3601 0.9645 0.058 Uiso 1 1 calc R U . . .
H16B H 0.6559 0.3843 0.8945 0.058 Uiso 1 1 calc R U . . .
H16C H 0.7926 0.3637 0.9310 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7179(9) 0.2342(5) 1.0100(4) 0.029(3) Uani 1 1 d . . . . .
H17A H 0.6817 0.1955 1.0291 0.043 Uiso 1 1 calc R U . . .
H17B H 0.6741 0.2714 1.0288 0.043 Uiso 1 1 calc R U . . .
H17C H 0.8176 0.2364 1.0168 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6953(9) 0.1110(5) 0.9243(5) 0.031(3) Uani 1 1 d . . . . .
H18A H 0.7751 0.1075 0.9521 0.047 Uiso 1 1 calc R U . . .
H18B H 0.7093 0.0839 0.8880 0.047 Uiso 1 1 calc R U . . .
H18C H 0.6123 0.0974 0.9461 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6760(10) 0.1600(6) 0.7831(5) 0.033(3) Uani 1 1 d . . . . .
H19A H 0.6023 0.1715 0.7541 0.049 Uiso 1 1 calc R U . . .
H19B H 0.6662 0.1153 0.7949 0.049 Uiso 1 1 calc R U . . .
H19C H 0.7655 0.1664 0.7634 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6714(9) 0.3080(5) 0.7852(5) 0.030(2) Uani 1 1 d . . . . .
H20A H 0.7671 0.3128 0.7719 0.045 Uiso 1 1 calc R U . . .
H20B H 0.6331 0.3498 0.7949 0.045 Uiso 1 1 calc R U . . .
H20C H 0.6174 0.2884 0.7519 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3418(8) 0.2481(5) 1.0014(4) 0.019(2) Uani 1 1 d . . . . .
C22 C 0.4004(8) 0.1941(5) 1.0197(4) 0.019(2) Uani 1 1 d . . . . .
H22 H 0.452(9) 0.171(5) 0.986(4) 0.02(2) Uiso 1 1 d . . . . .
C23 C 0.3746(10) 0.3712(5) 1.0698(5) 0.035(3) Uani 1 1 d . . . . .
H23A H 0.4337 0.3521 1.1016 0.052 Uiso 1 1 calc R U . . .
H23B H 0.3266 0.4080 1.0872 0.052 Uiso 1 1 calc R U . . .
H23C H 0.4311 0.3849 1.0348 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1436(12) 0.2852(6) 1.1118(5) 0.042(3) Uani 1 1 d . . . . .
H24A H 0.0864 0.2485 1.1009 0.063 Uiso 1 1 calc R U . . .
H24B H 0.0845 0.3202 1.1255 0.063 Uiso 1 1 calc R U . . .
H24C H 0.2071 0.2735 1.1453 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1148(9) 0.3455(5) 0.9883(4) 0.029(2) Uani 1 1 d . . . . .
H25A H 0.1499 0.3437 0.9459 0.044 Uiso 1 1 calc R U . . .
H25B H 0.0972 0.3898 0.9997 0.044 Uiso 1 1 calc R U . . .
H25C H 0.0290 0.3212 0.9909 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4831(10) 0.2067(6) 1.1567(4) 0.033(3) Uani 1 1 d . . . . .
H26A H 0.4200 0.2425 1.1621 0.049 Uiso 1 1 calc R U . . .
H26B H 0.5732 0.2225 1.1437 0.049 Uiso 1 1 calc R U . . .
H26C H 0.4929 0.1838 1.1960 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2455(9) 0.1191(6) 1.1226(5) 0.035(3) Uani 1 1 d . . . . .
H27A H 0.2582 0.0967 1.1619 0.052 Uiso 1 1 calc R U . . .
H27B H 0.2104 0.0895 1.0913 0.052 Uiso 1 1 calc R U . . .
H27C H 0.1795 0.1538 1.1281 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5325(10) 0.0834(5) 1.0887(5) 0.033(3) Uani 1 1 d . . . . .
H28A H 0.6192 0.0979 1.0706 0.049 Uiso 1 1 calc R U . . .
H28B H 0.4903 0.0513 1.0618 0.049 Uiso 1 1 calc R U . . .
H28C H 0.5507 0.0648 1.1295 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3398(8) 0.3756(5) 0.8314(4) 0.020(2) Uani 1 1 d . . . . .
C30 C 0.3658(8) 0.3886(5) 0.7642(4) 0.023(2) Uani 1 1 d . . . . .
C31 C 0.3366(9) 0.3410(5) 0.7241(4) 0.028(2) Uani 1 1 d . . . . .
H31 H 0.3029 0.3018 0.7398 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3549(8) 0.3478(6) 0.6591(4) 0.028(2) Uani 1 1 d . . . . .
H32 H 0.3332 0.3137 0.6320 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4026(8) 0.4023(6) 0.6368(4) 0.031(3) Uani 1 1 d . . . . .
H33 H 0.4152 0.4060 0.5934 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4362(8) 0.4560(5) 0.6753(5) 0.029(3) Uani 1 1 d . . . . .
C35 C 0.4879(9) 0.5127(6) 0.6510(5) 0.037(3) Uani 1 1 d . . . . .
H35 H 0.5002 0.5169 0.6077 0.045 Uiso 1 1 calc R U . . .
C36 C 0.5205(9) 0.5619(6) 0.6891(5) 0.038(3) Uani 1 1 d . . . . .
H36 H 0.5522 0.6008 0.6722 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5075(10) 0.5553(6) 0.7538(5) 0.041(3) Uani 1 1 d . . . . .
H37 H 0.5331 0.5895 0.7802 0.049 Uiso 1 1 calc R U . . .
C38 C 0.4593(10) 0.5011(6) 0.7785(5) 0.035(3) Uani 1 1 d . . . . .
H38 H 0.4528 0.4976 0.8222 0.042 Uiso 1 1 calc R U . . .
C39 C 0.4180(8) 0.4494(5) 0.7415(4) 0.025(2) Uani 1 1 d . . . . .
C40 C 0.2762(9) 0.4278(5) 0.8698(4) 0.024(2) Uani 1 1 d . . . . .
C41 C 0.1455(8) 0.4537(5) 0.8549(4) 0.019(2) Uani 1 1 d . . . . .
C42 C 0.0616(9) 0.4309(5) 0.8049(4) 0.027(2) Uani 1 1 d . . . . .
H42 H 0.0957 0.3978 0.7794 0.033 Uiso 1 1 calc R U . . .
C43 C -0.0656(10) 0.4554(6) 0.7928(5) 0.036(3) Uani 1 1 d . . . . .
H43 H -0.1183 0.4394 0.7591 0.044 Uiso 1 1 calc R U . . .
C44 C -0.1191(11) 0.5041(6) 0.8299(5) 0.041(3) Uani 1 1 d . . . . .
H44 H -0.2071 0.5217 0.8211 0.050 Uiso 1 1 calc R U . . .
C45 C -0.0436(10) 0.5258(7) 0.8786(5) 0.044(3) Uani 1 1 d . . . . .
H45 H -0.0819 0.5579 0.9041 0.053 Uiso 1 1 calc R U . . .
C46 C 0.0882(10) 0.5030(5) 0.8927(5) 0.032(3) Uani 1 1 d . . . . .
C47 C 0.1645(11) 0.5238(6) 0.9444(5) 0.041(3) Uani 1 1 d . . . . .
H47 H 0.1283 0.5563 0.9700 0.049 Uiso 1 1 calc R U . . .
C48 C 0.2885(11) 0.4982(6) 0.9581(5) 0.044(3) Uani 1 1 d . . . . .
H48 H 0.3383 0.5132 0.9931 0.052 Uiso 1 1 calc R U . . .
C49 C 0.3450(10) 0.4498(5) 0.9217(4) 0.028(2) Uani 1 1 d . . . . .
H49 H 0.4316 0.4320 0.9327 0.034 Uiso 1 1 calc R U . . .
N1 N 0.3655(6) 0.3216(4) 0.8557(3) 0.0187(17) Uani 1 1 d . . . . .
Si1 Si 0.2445(2) 0.31092(14) 1.04234(12) 0.0232(6) Uani 1 1 d . . . . .
Si2 Si 0.4132(2) 0.15209(14) 1.09689(12) 0.0218(6) Uani 1 1 d . . . . .
U1 U 0.41758(3) 0.22911(2) 0.89584(2) 0.01479(14) 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 C5 1.408(13) . ?
C1 C2 1.426(12) . ?
C1 C6 1.499(14) . ?
C1 U1 2.780(10) . ?
C2 C3 1.431(13) . ?
C2 C7 1.526(14) . ?
C2 U1 2.802(9) . ?
C3 C4 1.436(13) . ?
C3 C8 1.475(13) . ?
C3 U1 2.800(9) . ?
C4 C5 1.410(13) . ?
C4 C9 1.504(13) . ?
C4 U1 2.779(8) . ?
C5 C10 1.507(12) . ?
C5 U1 2.780(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C15 1.411(14) . ?
C11 C12 1.424(15) . ?
C11 C16 1.487(16) . ?
C11 U1 2.813(9) . ?
C12 C13 1.382(14) . ?
C12 C17 1.530(14) . ?
C12 U1 2.789(9) . ?
C13 C14 1.446(13) . ?
C13 C18 1.525(14) . ?
C13 U1 2.746(8) . ?
C14 C15 1.379(16) . ?
C14 C19 1.516(14) . ?
C14 U1 2.770(9) . ?
C15 C20 1.491(14) . ?
C15 U1 2.812(9) . ?
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 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 1.330(14) . ?
C21 Si1 1.854(10) . ?
C21 U1 2.436(9) . ?
C22 Si2 1.892(10) . ?
C22 U1 2.784(9) . ?
C22 H22 1.00(9) . ?
C23 Si1 1.884(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si1 1.879(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si1 1.862(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si2 1.856(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si2 1.859(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si2 1.863(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N1 1.276(12) . ?
C29 C30 1.501(13) . ?
C29 C40 1.512(14) . ?
C30 C31 1.354(14) . ?
C30 C39 1.465(14) . ?
C31 C32 1.425(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.329(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.441(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(16) . ?
C34 C39 1.450(13) . ?
C35 C36 1.361(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.413(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.346(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(15) . ?
C38 H38 0.9500 . ?
C40 C49 1.382(13) . ?
C40 C41 1.418(12) . ?
C41 C42 1.432(13) . ?
C41 C46 1.436(13) . ?
C42 C43 1.363(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.404(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.358(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.407(15) . ?
C47 C48 1.352(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(15) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
N1 U1 2.191(8) . ?
U1 H22 2.33(9) . ?

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
C5 C1 C2 108.2(8) . . ?
C5 C1 C6 127.5(8) . . ?
C2 C1 C6 123.3(9) . . ?
C5 C1 U1 75.3(5) . . ?
C2 C1 U1 76.0(5) . . ?
C6 C1 U1 123.8(6) . . ?
C1 C2 C3 108.0(8) . . ?
C1 C2 C7 124.5(9) . . ?
C3 C2 C7 125.8(8) . . ?
C1 C2 U1 74.4(5) . . ?
C3 C2 U1 75.1(5) . . ?
C7 C2 U1 128.1(6) . . ?
C2 C3 C4 106.9(8) . . ?
C2 C3 C8 123.7(9) . . ?
C4 C3 C8 128.2(8) . . ?
C2 C3 U1 75.3(5) . . ?
C4 C3 U1 74.3(5) . . ?
C8 C3 U1 125.9(6) . . ?
C5 C4 C3 108.3(8) . . ?
C5 C4 C9 125.1(8) . . ?
C3 C4 C9 125.9(8) . . ?
C5 C4 U1 75.3(5) . . ?
C3 C4 U1 75.9(5) . . ?
C9 C4 U1 122.2(6) . . ?
C1 C5 C4 108.6(8) . . ?
C1 C5 C10 125.3(9) . . ?
C4 C5 C10 125.2(8) . . ?
C1 C5 U1 75.4(5) . . ?
C4 C5 U1 75.3(5) . . ?
C10 C5 U1 124.2(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 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 . . ?
C15 C11 C12 106.4(10) . . ?
C15 C11 C16 128.1(10) . . ?
C12 C11 C16 125.0(9) . . ?
C15 C11 U1 75.4(5) . . ?
C12 C11 U1 74.3(5) . . ?
C16 C11 U1 122.5(6) . . ?
C13 C12 C11 109.2(9) . . ?
C13 C12 C17 126.1(9) . . ?
C11 C12 C17 124.4(9) . . ?
C13 C12 U1 73.8(5) . . ?
C11 C12 U1 76.2(5) . . ?
C17 C12 U1 121.2(6) . . ?
C12 C13 C14 107.3(9) . . ?
C12 C13 C18 126.7(9) . . ?
C14 C13 C18 125.7(9) . . ?
C12 C13 U1 77.3(5) . . ?
C14 C13 U1 75.7(4) . . ?
C18 C13 U1 118.2(6) . . ?
C15 C14 C13 107.4(9) . . ?
C15 C14 C19 125.9(9) . . ?
C13 C14 C19 126.0(10) . . ?
C15 C14 U1 77.4(5) . . ?
C13 C14 U1 73.9(5) . . ?
C19 C14 U1 122.1(6) . . ?
C14 C15 C11 109.7(9) . . ?
C14 C15 C20 124.7(9) . . ?
C11 C15 C20 125.3(10) . . ?
C14 C15 U1 74.0(5) . . ?
C11 C15 U1 75.5(5) . . ?
C20 C15 U1 122.5(6) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si1 133.4(7) . . ?
C22 C21 U1 90.4(6) . . ?
Si1 C21 U1 136.2(5) . . ?
C21 C22 Si2 133.4(7) . . ?
C21 C22 U1 61.0(5) . . ?
Si2 C22 U1 165.5(5) . . ?
C21 C22 H22 114(5) . . ?
Si2 C22 H22 112(5) . . ?
U1 C22 H22 53(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 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 121.7(9) . . ?
N1 C29 C40 120.1(8) . . ?
C30 C29 C40 118.2(8) . . ?
C31 C30 C39 120.3(9) . . ?
C31 C30 C29 116.7(9) . . ?
C39 C30 C29 123.0(9) . . ?
C30 C31 C32 122.0(10) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C33 C32 C31 119.5(10) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 123.1(9) . . ?
C32 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C35 C34 C33 122.3(10) . . ?
C35 C34 C39 119.9(10) . . ?
C33 C34 C39 117.8(10) . . ?
C36 C35 C34 120.4(10) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.3(11) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.6(12) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 121.9(11) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C34 116.9(10) . . ?
C38 C39 C30 125.6(9) . . ?
C34 C39 C30 117.4(9) . . ?
C49 C40 C41 119.0(9) . . ?
C49 C40 C29 119.5(8) . . ?
C41 C40 C29 121.5(8) . . ?
C40 C41 C42 123.3(9) . . ?
C40 C41 C46 119.8(9) . . ?
C42 C41 C46 116.8(8) . . ?
C43 C42 C41 122.0(10) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 120.3(10) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 119.3(9) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 122.9(11) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C45 C46 C47 122.9(10) . . ?
C45 C46 C41 118.7(10) . . ?
C47 C46 C41 118.3(9) . . ?
C48 C47 C46 121.0(11) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 121.2(11) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C40 C49 C48 120.7(9) . . ?
C40 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C29 N1 U1 177.8(6) . . ?
C21 Si1 C25 109.0(4) . . ?
C21 Si1 C24 116.5(5) . . ?
C25 Si1 C24 105.1(5) . . ?
C21 Si1 C23 106.8(4) . . ?
C25 Si1 C23 112.6(5) . . ?
C24 Si1 C23 107.1(5) . . ?
C26 Si2 C27 109.9(5) . . ?
C26 Si2 C28 108.8(5) . . ?
C27 Si2 C28 106.6(5) . . ?
C26 Si2 C22 110.3(5) . . ?
C27 Si2 C22 112.6(4) . . ?
C28 Si2 C22 108.5(5) . . ?
N1 U1 C21 99.0(3) . . ?
N1 U1 C13 124.8(3) . . ?
C21 U1 C13 106.8(3) . . ?
N1 U1 C14 102.5(3) . . ?
C21 U1 C14 135.3(3) . . ?
C13 U1 C14 30.4(3) . . ?
N1 U1 C4 80.5(3) . . ?
C21 U1 C4 97.8(3) . . ?
C13 U1 C4 139.8(3) . . ?
C14 U1 C4 124.1(3) . . ?
N1 U1 C5 103.1(3) . . ?
C21 U1 C5 76.0(3) . . ?
C13 U1 C5 129.9(3) . . ?
C14 U1 C5 134.4(3) . . ?
C4 U1 C5 29.4(3) . . ?
N1 U1 C1 129.0(3) . . ?
C21 U1 C1 86.8(3) . . ?
C13 U1 C1 100.8(3) . . ?
C14 U1 C1 108.3(3) . . ?
C4 U1 C1 48.6(3) . . ?
C5 U1 C1 29.3(3) . . ?
N1 U1 C22 127.0(3) . . ?
C21 U1 C22 28.5(3) . . ?
C13 U1 C22 84.4(3) . . ?
C14 U1 C22 114.8(3) . . ?
C4 U1 C22 105.5(3) . . ?
C5 U1 C22 76.9(2) . . ?
C1 U1 C22 73.6(3) . . ?
N1 U1 C12 108.9(3) . . ?
C21 U1 C12 87.6(3) . . ?
C13 U1 C12 28.9(3) . . ?
C14 U1 C12 48.4(3) . . ?
C4 U1 C12 168.4(3) . . ?
C5 U1 C12 145.9(3) . . ?
C1 U1 C12 122.0(3) . . ?
C22 U1 C12 74.7(3) . . ?
N1 U1 C3 89.7(3) . . ?
C21 U1 C3 124.6(3) . . ?
C13 U1 C3 112.3(3) . . ?
C14 U1 C3 94.5(3) . . ?
C4 U1 C3 29.8(3) . . ?
C5 U1 C3 48.9(3) . . ?
C1 U1 C3 48.9(3) . . ?
C22 U1 C3 121.6(3) . . ?
C12 U1 C3 140.5(3) . . ?
N1 U1 C2 119.2(3) . . ?
C21 U1 C2 116.4(3) . . ?
C13 U1 C2 91.4(3) . . ?
C14 U1 C2 86.0(3) . . ?
C4 U1 C2 48.7(3) . . ?
C5 U1 C2 48.6(3) . . ?
C1 U1 C2 29.6(3) . . ?
C22 U1 C2 100.4(3) . . ?
C12 U1 C2 119.7(3) . . ?
C3 U1 C2 29.6(3) . . ?
N1 U1 C15 77.3(3) . . ?
C21 U1 C15 127.8(3) . . ?
C13 U1 C15 48.4(3) . . ?
C14 U1 C15 28.6(3) . . ?
C4 U1 C15 131.5(3) . . ?
C5 U1 C15 156.1(3) . . ?
C1 U1 C15 136.0(3) . . ?
C22 U1 C15 122.4(2) . . ?
C12 U1 C15 47.8(3) . . ?
C3 U1 C15 107.6(3) . . ?
C2 U1 C15 110.0(3) . . ?
N1 U1 H22 146(2) . . ?
C21 U1 H22 49(2) . . ?
C13 U1 H22 68(2) . . ?
C14 U1 H22 98(2) . . ?
C4 U1 H22 110(2) . . ?
C5 U1 H22 81(2) . . ?
C1 U1 H22 67(2) . . ?
C22 U1 H22 20(2) . . ?
C12 U1 H22 66(2) . . ?
C3 U1 H22 116(2) . . ?
C2 U1 H22 89(2) . . ?
C15 U1 H22 112(2) . . ?

_refine_diff_density_max         1.672
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.258

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

data_compound15
_audit_block_doi                 10.5517/ccdc.csd.cc1m76tw
_database_code_depnum_ccdc_archive 'CCDC 1496488'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H74 O Th'
_chemical_formula_sum            'C51 H74 O Th'
_chemical_formula_weight         935.14

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'
Th Th -7.2400 8.8979 '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                   10.578(8)
_cell_length_b                   11.855(8)
_cell_length_c                   20.884(15)
_cell_angle_alpha                77.729(12)
_cell_angle_beta                 82.302(13)
_cell_angle_gamma                68.237(11)
_cell_volume                     2372(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6218
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.175
_shelx_estimated_absorpt_T_min   0.647
_shelx_estimated_absorpt_T_max   0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10970
_diffrn_reflns_av_unetI/netI     0.1393
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         27.886
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             10970
_reflns_number_gt                9470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1029P)²+46.7590P] 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         10970
_refine_ls_number_parameters     499
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.2411
_refine_ls_wR_factor_gt          0.2237
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.030
_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 0.8630(13) 0.7649(12) 0.8579(6) 0.022(3) Uani 1 1 d . U . . .
C2 C 0.7932(12) 0.8639(12) 0.8939(6) 0.020(2) Uani 1 1 d . U . . .
C3 C 0.6566(13) 0.9085(11) 0.8768(6) 0.021(2) Uani 1 1 d . U . . .
H3 H 0.5873 0.9776 0.8915 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6356(12) 0.8396(12) 0.8363(6) 0.021(2) Uani 1 1 d . U . . .
C5 C 0.7626(13) 0.7519(12) 0.8231(6) 0.023(3) Uani 1 1 d . U . . .
H5 H 0.7798 0.6931 0.7955 0.028 Uiso 1 1 calc R U . . .
C6 C 1.0075(13) 0.6662(11) 0.8609(6) 0.021(2) Uani 1 1 d . U . . .
C7 C 1.0281(15) 0.5863(13) 0.8079(7) 0.030(3) Uani 1 1 d . U . . .
H7A H 1.0175 0.6388 0.7644 0.045 Uiso 1 1 calc R U . . .
H7B H 0.9601 0.5461 0.8162 0.045 Uiso 1 1 calc R U . . .
H7C H 1.1198 0.5233 0.8096 0.045 Uiso 1 1 calc R U . . .
C8 C 1.0244(18) 0.5782(14) 0.9261(7) 0.038(4) Uani 1 1 d . U . . .
H8A H 0.9613 0.5334 0.9307 0.058 Uiso 1 1 calc R U . . .
H8B H 1.0045 0.6250 0.9619 0.058 Uiso 1 1 calc R U . . .
H8C H 1.1183 0.5193 0.9278 0.058 Uiso 1 1 calc R U . . .
C9 C 1.1220(14) 0.7189(13) 0.8473(7) 0.030(3) Uani 1 1 d . U . . .
H9A H 1.2100 0.6516 0.8446 0.045 Uiso 1 1 calc R U . . .
H9B H 1.1205 0.7615 0.8830 0.045 Uiso 1 1 calc R U . . .
H9C H 1.1090 0.7774 0.8057 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8250(15) 0.9008(12) 0.9549(7) 0.027(3) Uani 1 1 d . U . . .
C11 C 0.9743(18) 0.8711(17) 0.9679(8) 0.043(4) Uani 1 1 d . U . . .
H11A H 1.0258 0.7834 0.9674 0.064 Uiso 1 1 calc R U . . .
H11B H 0.9788 0.8898 1.0108 0.064 Uiso 1 1 calc R U . . .
H11C H 1.0138 0.9212 0.9336 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7681(17) 0.8226(14) 1.0133(8) 0.036(3) Uani 1 1 d . U . . .
H12A H 0.6684 0.8531 1.0136 0.053 Uiso 1 1 calc R U . . .
H12B H 0.7957 0.8299 1.0547 0.053 Uiso 1 1 calc R U . . .
H12C H 0.8046 0.7359 1.0080 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7469(15) 1.0368(13) 0.9587(7) 0.029(3) Uani 1 1 d . U . . .
H13A H 0.7832 1.0884 0.9239 0.044 Uiso 1 1 calc R U . . .
H13B H 0.7574 1.0524 1.0015 0.044 Uiso 1 1 calc R U . . .
H13C H 0.6501 1.0568 0.9530 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5031(13) 0.8586(12) 0.8108(6) 0.022(2) Uani 1 1 d . U . . .
C15 C 0.4974(16) 0.7329(14) 0.7988(8) 0.034(3) Uani 1 1 d . U . . .
H15A H 0.5364 0.7192 0.7547 0.050 Uiso 1 1 calc R U . . .
H15B H 0.4024 0.7373 0.8031 0.050 Uiso 1 1 calc R U . . .
H15C H 0.5498 0.6646 0.8314 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3843(16) 0.9032(14) 0.8614(8) 0.036(3) Uani 1 1 d . U . . .
H16A H 0.4006 0.8438 0.9027 0.053 Uiso 1 1 calc R U . . .
H16B H 0.2990 0.9103 0.8446 0.053 Uiso 1 1 calc R U . . .
H16C H 0.3777 0.9839 0.8692 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4816(13) 0.9531(14) 0.7463(8) 0.032(3) Uani 1 1 d . U . . .
H17A H 0.4776 1.0326 0.7549 0.048 Uiso 1 1 calc R U . . .
H17B H 0.3960 0.9633 0.7287 0.048 Uiso 1 1 calc R U . . .
H17C H 0.5576 0.9236 0.7144 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6595(13) 1.2183(12) 0.6763(7) 0.022(2) Uani 1 1 d . U . . .
C19 C 0.6005(12) 1.2340(12) 0.7422(6) 0.021(2) Uani 1 1 d . U . . .
C20 C 0.7168(12) 1.2145(11) 0.7775(6) 0.018(2) Uani 1 1 d . U . . .
H20 H 0.7125 1.2152 0.8231 0.021 Uiso 1 1 calc R U . . .
C21 C 0.8357(11) 1.1944(10) 0.7374(6) 0.016(2) Uani 1 1 d . U . . .
C22 C 0.7984(14) 1.1925(12) 0.6755(6) 0.025(3) Uani 1 1 d . U . . .
H22 H 0.8601 1.1757 0.6384 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5888(14) 1.2442(12) 0.6115(7) 0.024(3) Uani 1 1 d . U . . .
C24 C 0.5318(16) 1.3856(13) 0.5873(8) 0.033(3) Uani 1 1 d . U . . .
H24A H 0.6050 1.4188 0.5842 0.049 Uiso 1 1 calc R U . . .
H24B H 0.4588 1.4242 0.6185 0.049 Uiso 1 1 calc R U . . .
H24C H 0.4955 1.4032 0.5441 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4822(15) 1.1831(13) 0.6145(8) 0.031(3) Uani 1 1 d . U . . .
H25A H 0.4059 1.2175 0.6453 0.046 Uiso 1 1 calc R U . . .
H25B H 0.5242 1.0939 0.6293 0.046 Uiso 1 1 calc R U . . .
H25C H 0.4486 1.1990 0.5707 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6983(15) 1.1874(15) 0.5579(7) 0.032(3) Uani 1 1 d . U . . .
H26A H 0.6606 1.2204 0.5146 0.049 Uiso 1 1 calc R U . . .
H26B H 0.7238 1.0975 0.5669 0.049 Uiso 1 1 calc R U . . .
H26C H 0.7791 1.2088 0.5586 0.049 Uiso 1 1 calc R U . . .
C27 C 0.4619(13) 1.3049(13) 0.7714(7) 0.026(3) Uani 1 1 d . U . . .
C28 C 0.4435(18) 1.2520(17) 0.8435(9) 0.043(4) Uani 1 1 d . U . . .
H28A H 0.4424 1.1684 0.8476 0.065 Uiso 1 1 calc R U . . .
H28B H 0.3571 1.3044 0.8622 0.065 Uiso 1 1 calc R U . . .
H28C H 0.5191 1.2489 0.8671 0.065 Uiso 1 1 calc R U . . .
C29 C 0.4539(15) 1.4386(13) 0.7656(7) 0.029(3) Uani 1 1 d . U . . .
H29A H 0.5214 1.4407 0.7927 0.044 Uiso 1 1 calc R U . . .
H29B H 0.3624 1.4888 0.7805 0.044 Uiso 1 1 calc R U . . .
H29C H 0.4729 1.4716 0.7196 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3380(15) 1.3166(14) 0.7378(7) 0.031(3) Uani 1 1 d . U . . .
H30A H 0.3514 1.3425 0.6904 0.046 Uiso 1 1 calc R U . . .
H30B H 0.2570 1.3783 0.7549 0.046 Uiso 1 1 calc R U . . .
H30C H 0.3256 1.2367 0.7465 0.046 Uiso 1 1 calc R U . . .
C31 C 0.9672(12) 1.1971(11) 0.7557(6) 0.020(2) Uani 1 1 d . U . . .
C32 C 1.0861(17) 1.1466(18) 0.7075(9) 0.045(4) Uani 1 1 d . U . . .
H32A H 1.0596 1.1849 0.6626 0.067 Uiso 1 1 calc R U . . .
H32B H 1.1110 1.0570 0.7128 0.067 Uiso 1 1 calc R U . . .
H32C H 1.1644 1.1655 0.7160 0.067 Uiso 1 1 calc R U . . .
C33 C 1.005(2) 1.120(2) 0.8221(9) 0.056(5) Uani 1 1 d . U . . .
H33A H 1.1021 1.1015 0.8271 0.083 Uiso 1 1 calc R U . . .
H33B H 0.9883 1.0430 0.8263 0.083 Uiso 1 1 calc R U . . .
H33C H 0.9503 1.1659 0.8563 0.083 Uiso 1 1 calc R U . . .
C34 C 0.945(2) 1.3271(16) 0.7557(14) 0.071(6) Uani 1 1 d . U . . .
H34A H 0.9079 1.3774 0.7141 0.106 Uiso 1 1 calc R U . . .
H34B H 1.0316 1.3353 0.7607 0.106 Uiso 1 1 calc R U . . .
H34C H 0.8799 1.3552 0.7921 0.106 Uiso 1 1 calc R U . . .
C35 C 0.8292(13) 0.8347(10) 0.6622(6) 0.019(2) Uani 1 1 d . U . . .
C36 C 0.9603(13) 0.8020(11) 0.6385(6) 0.021(2) Uani 1 1 d . U . . .
C37 C 1.0572(13) 0.8551(11) 0.6554(6) 0.019(2) Uani 1 1 d . U . . .
C38 C 0.7408(13) 0.7790(12) 0.6405(6) 0.021(2) Uani 1 1 d . U . . .
C39 C 0.6376(15) 0.8490(14) 0.5978(7) 0.031(3) Uani 1 1 d . U . . .
H39 H 0.6257 0.9332 0.5814 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5522(17) 0.7991(15) 0.5788(8) 0.037(3) Uani 1 1 d . U . . .
H40 H 0.4820 0.8484 0.5500 0.044 Uiso 1 1 calc R U . . .
C41 C 0.5709(17) 0.6748(15) 0.6027(8) 0.039(3) Uani 1 1 d . U . . .
H41 H 0.5136 0.6393 0.5896 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6710(16) 0.6033(15) 0.6450(8) 0.034(3) Uani 1 1 d . U . . .
H42 H 0.6810 0.5199 0.6626 0.041 Uiso 1 1 calc R U . . .
C43 C 0.7592(13) 0.6567(12) 0.6617(7) 0.024(3) Uani 1 1 d . U . . .
H43 H 0.8330 0.6063 0.6883 0.029 Uiso 1 1 calc R U . . .
C44 C 1.0160(13) 0.7143(11) 0.5876(6) 0.020(2) Uani 1 1 d . U . . .
C45 C 0.9749(18) 0.7501(16) 0.5272(8) 0.036(3) Uani 1 1 d . U . . .
H45 H 0.9098 0.8306 0.5156 0.044 Uiso 1 1 calc R U . . .
C46 C 1.023(2) 0.6751(19) 0.4800(10) 0.052(4) Uani 1 1 d . U . . .
H46 H 0.9916 0.7034 0.4369 0.062 Uiso 1 1 calc R U . . .
C47 C 1.114(2) 0.562(2) 0.4969(11) 0.057(5) Uani 1 1 d . U . . .
H47 H 1.1531 0.5112 0.4647 0.068 Uiso 1 1 calc R U . . .
C48 C 1.153(2) 0.518(2) 0.5629(11) 0.056(5) Uani 1 1 d . U . . .
H48 H 1.2119 0.4352 0.5758 0.067 Uiso 1 1 calc R U . . .
C49 C 1.1031(16) 0.5954(15) 0.6071(9) 0.038(3) Uani 1 1 d . U . . .
H49 H 1.1286 0.5677 0.6513 0.045 Uiso 1 1 calc R U . . .
C50 C 1.1974(14) 0.7645(14) 0.6723(8) 0.032(3) Uani 1 1 d . U . . .
H50A H 1.2080 0.7553 0.7192 0.048 Uiso 1 1 calc R U . . .
H50B H 1.2665 0.7950 0.6467 0.048 Uiso 1 1 calc R U . . .
H50C H 1.2087 0.6843 0.6619 0.048 Uiso 1 1 calc R U . . .
C51 C 1.0750(14) 0.9543(13) 0.5983(7) 0.027(3) Uani 1 1 d . U . . .
H51A H 0.9888 1.0244 0.5931 0.040 Uiso 1 1 calc R U . . .
H51B H 1.1015 0.9197 0.5578 0.040 Uiso 1 1 calc R U . . .
H51C H 1.1462 0.9821 0.6074 0.040 Uiso 1 1 calc R U . . .
O1 O 0.9889(8) 0.9157(7) 0.7101(4) 0.0156(16) Uani 1 1 d . U . . .
Th1 Th 0.78911(4) 0.97046(4) 0.75119(2) 0.01342(14) 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 C5 1.433(18) . ?
C1 C2 1.439(17) . ?
C1 C6 1.542(17) . ?
C1 Th1 2.875(13) . ?
C2 C3 1.409(18) . ?
C2 C10 1.545(17) . ?
C2 Th1 2.978(12) . ?
C3 C4 1.383(18) . ?
C3 Th1 2.889(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(17) . ?
C4 C14 1.488(18) . ?
C4 Th1 2.850(13) . ?
C5 Th1 2.796(14) . ?
C5 H5 0.9500 . ?
C6 C8 1.516(18) . ?
C6 C9 1.53(2) . ?
C6 C7 1.547(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C13 1.529(19) . ?
C10 C11 1.53(2) . ?
C10 C12 1.56(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.538(19) . ?
C14 C17 1.54(2) . ?
C14 C15 1.586(19) . ?
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 C22 1.383(18) . ?
C18 C19 1.453(18) . ?
C18 C23 1.552(17) . ?
C18 Th1 2.931(13) . ?
C19 C20 1.439(16) . ?
C19 C27 1.515(17) . ?
C19 Th1 3.001(14) . ?
C20 C21 1.386(17) . ?
C20 Th1 2.859(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(18) . ?
C21 C31 1.504(16) . ?
C21 Th1 2.825(11) . ?
C22 Th1 2.795(13) . ?
C22 H22 0.9500 . ?
C23 C25 1.539(18) . ?
C23 C24 1.548(18) . ?
C23 C26 1.56(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.516(19) . ?
C27 C28 1.52(2) . ?
C27 C29 1.535(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 C34 1.47(2) . ?
C31 C33 1.50(2) . ?
C31 C32 1.52(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.349(18) . ?
C35 C38 1.488(16) . ?
C35 Th1 2.603(11) . ?
C36 C37 1.497(16) . ?
C36 C44 1.550(17) . ?
C37 O1 1.444(14) . ?
C37 C50 1.508(17) . ?
C37 C51 1.533(19) . ?
C38 C43 1.371(18) . ?
C38 C39 1.397(18) . ?
C39 C40 1.38(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.40(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.37(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.418(19) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.32(2) . ?
C44 C49 1.38(2) . ?
C45 C46 1.39(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.33(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.42(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.36(2) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O1 Th1 2.087(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
C5 C1 C2 107.0(11) . . ?
C5 C1 C6 119.7(11) . . ?
C2 C1 C6 132.3(11) . . ?
C5 C1 Th1 72.3(7) . . ?
C2 C1 Th1 79.8(7) . . ?
C6 C1 Th1 121.8(8) . . ?
C3 C2 C1 105.2(11) . . ?
C3 C2 C10 118.2(11) . . ?
C1 C2 C10 133.9(11) . . ?
C3 C2 Th1 72.6(7) . . ?
C1 C2 Th1 71.8(7) . . ?
C10 C2 Th1 133.8(9) . . ?
C4 C3 C2 111.8(11) . . ?
C4 C3 Th1 74.5(7) . . ?
C2 C3 Th1 79.6(7) . . ?
C4 C3 H3 124.1 . . ?
C2 C3 H3 124.1 . . ?
Th1 C3 H3 113.5 . . ?
C3 C4 C5 106.6(12) . . ?
C3 C4 C14 126.0(11) . . ?
C5 C4 C14 127.3(12) . . ?
C3 C4 Th1 77.6(8) . . ?
C5 C4 Th1 73.5(8) . . ?
C14 C4 Th1 113.5(8) . . ?
C4 C5 C1 109.2(11) . . ?
C4 C5 Th1 77.9(8) . . ?
C1 C5 Th1 78.4(8) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Th1 C5 H5 110.8 . . ?
C8 C6 C9 110.0(11) . . ?
C8 C6 C1 110.9(11) . . ?
C9 C6 C1 114.1(10) . . ?
C8 C6 C7 105.9(12) . . ?
C9 C6 C7 106.4(11) . . ?
C1 C6 C7 109.1(10) . . ?
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 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 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 . . ?
C13 C10 C11 108.0(12) . . ?
C13 C10 C2 112.4(11) . . ?
C11 C10 C2 119.0(12) . . ?
C13 C10 C12 107.4(12) . . ?
C11 C10 C12 106.1(13) . . ?
C2 C10 C12 103.1(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C16 111.0(11) . . ?
C4 C14 C17 109.5(11) . . ?
C16 C14 C17 110.2(11) . . ?
C4 C14 C15 111.3(11) . . ?
C16 C14 C15 104.8(11) . . ?
C17 C14 C15 110.0(11) . . ?
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 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C19 108.6(11) . . ?
C22 C18 C23 120.7(12) . . ?
C19 C18 C23 130.0(11) . . ?
C22 C18 Th1 70.6(7) . . ?
C19 C18 Th1 78.5(8) . . ?
C23 C18 Th1 123.9(8) . . ?
C20 C19 C18 103.0(10) . . ?
C20 C19 C27 116.7(11) . . ?
C18 C19 C27 135.4(12) . . ?
C20 C19 Th1 70.4(7) . . ?
C18 C19 Th1 73.2(7) . . ?
C27 C19 Th1 137.7(9) . . ?
C21 C20 C19 112.4(11) . . ?
C21 C20 Th1 74.5(7) . . ?
C19 C20 Th1 81.3(7) . . ?
C21 C20 H20 123.8 . . ?
C19 C20 H20 123.8 . . ?
Th1 C20 H20 112.0 . . ?
C20 C21 C22 105.2(10) . . ?
C20 C21 C31 125.0(11) . . ?
C22 C21 C31 129.0(12) . . ?
C20 C21 Th1 77.3(7) . . ?
C22 C21 Th1 74.3(7) . . ?
C31 C21 Th1 121.5(7) . . ?
C18 C22 C21 110.8(12) . . ?
C18 C22 Th1 81.6(8) . . ?
C21 C22 Th1 76.7(7) . . ?
C18 C22 H22 124.6 . . ?
C21 C22 H22 124.6 . . ?
Th1 C22 H22 109.4 . . ?
C25 C23 C24 113.0(11) . . ?
C25 C23 C18 115.2(12) . . ?
C24 C23 C18 108.4(10) . . ?
C25 C23 C26 103.9(11) . . ?
C24 C23 C26 107.0(12) . . ?
C18 C23 C26 108.8(11) . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C30 117.2(11) . . ?
C19 C27 C28 111.2(12) . . ?
C30 C27 C28 107.7(12) . . ?
C19 C27 C29 107.4(11) . . ?
C30 C27 C29 104.1(11) . . ?
C28 C27 C29 108.7(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C33 110.7(16) . . ?
C34 C31 C21 106.4(13) . . ?
C33 C31 C21 111.1(12) . . ?
C34 C31 C32 109.5(15) . . ?
C33 C31 C32 106.8(14) . . ?
C21 C31 C32 112.4(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C38 117.8(10) . . ?
C36 C35 Th1 109.9(8) . . ?
C38 C35 Th1 131.9(9) . . ?
C35 C36 C37 122.4(11) . . ?
C35 C36 C44 121.4(10) . . ?
C37 C36 C44 116.1(11) . . ?
O1 C37 C36 104.7(10) . . ?
O1 C37 C50 110.8(11) . . ?
C36 C37 C50 116.1(11) . . ?
O1 C37 C51 107.6(10) . . ?
C36 C37 C51 109.7(10) . . ?
C50 C37 C51 107.6(11) . . ?
C43 C38 C39 118.0(12) . . ?
C43 C38 C35 120.7(11) . . ?
C39 C38 C35 121.3(12) . . ?
C40 C39 C38 121.9(14) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 118.8(14) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C42 C41 C40 120.9(15) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 118.5(15) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C38 C43 C42 121.7(13) . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C45 C44 C49 119.9(14) . . ?
C45 C44 C36 120.8(13) . . ?
C49 C44 C36 119.2(12) . . ?
C44 C45 C46 122.7(17) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C47 C46 C45 118.2(19) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C46 C47 C48 120.4(18) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 118.9(19) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C44 119.7(17) . . ?
C48 C49 H49 120.2 . . ?
C44 C49 H49 120.2 . . ?
C37 C50 H50A 109.5 . . ?
C37 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C37 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37 C51 H51A 109.5 . . ?
C37 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C37 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C37 O1 Th1 134.7(7) . . ?
O1 Th1 C35 66.7(4) . . ?
O1 Th1 C22 78.4(4) . . ?
C35 Th1 C22 102.0(4) . . ?
O1 Th1 C5 104.3(3) . . ?
C35 Th1 C5 76.6(4) . . ?
C22 Th1 C5 176.0(4) . . ?
O1 Th1 C21 80.8(3) . . ?
C35 Th1 C21 127.7(4) . . ?
C22 Th1 C21 29.0(4) . . ?
C5 Th1 C21 153.7(4) . . ?
O1 Th1 C4 132.9(3) . . ?
C35 Th1 C4 92.0(4) . . ?
C22 Th1 C4 148.7(4) . . ?
C5 Th1 C4 28.6(4) . . ?
C21 Th1 C4 138.5(4) . . ?
O1 Th1 C20 108.3(3) . . ?
C35 Th1 C20 146.4(4) . . ?
C22 Th1 C20 46.2(4) . . ?
C5 Th1 C20 134.2(4) . . ?
C21 Th1 C20 28.2(3) . . ?
C4 Th1 C20 111.3(4) . . ?
O1 Th1 C1 90.9(3) . . ?
C35 Th1 C1 94.6(4) . . ?
C22 Th1 C1 154.5(4) . . ?
C5 Th1 C1 29.2(4) . . ?
C21 Th1 C1 126.9(4) . . ?
C4 Th1 C1 47.5(4) . . ?
C20 Th1 C1 119.0(4) . . ?
O1 Th1 C3 135.5(3) . . ?
C35 Th1 C3 119.3(4) . . ?
C22 Th1 C3 133.5(4) . . ?
C5 Th1 C3 46.1(4) . . ?
C21 Th1 C3 112.8(4) . . ?
C4 Th1 C3 27.9(4) . . ?
C20 Th1 C3 88.3(3) . . ?
C1 Th1 C3 46.2(4) . . ?
O1 Th1 C18 103.6(3) . . ?
C35 Th1 C18 101.3(4) . . ?
C22 Th1 C18 27.8(4) . . ?
C5 Th1 C18 148.4(4) . . ?
C21 Th1 C18 47.0(3) . . ?
C4 Th1 C18 122.2(4) . . ?
C20 Th1 C18 46.0(3) . . ?
C1 Th1 C18 161.7(4) . . ?
C3 Th1 C18 116.7(4) . . ?
O1 Th1 C2 108.7(3) . . ?
C35 Th1 C2 121.7(4) . . ?
C22 Th1 C2 135.2(4) . . ?
C5 Th1 C2 47.0(4) . . ?
C21 Th1 C2 106.8(4) . . ?
C4 Th1 C2 46.7(4) . . ?
C20 Th1 C2 91.8(3) . . ?
C1 Th1 C2 28.4(3) . . ?
C3 Th1 C2 27.7(3) . . ?
C18 Th1 C2 133.6(4) . . ?
O1 Th1 C19 124.2(3) . . ?
C35 Th1 C19 125.4(4) . . ?
C22 Th1 C19 46.7(4) . . ?
C5 Th1 C19 131.1(4) . . ?
C21 Th1 C19 47.4(3) . . ?
C4 Th1 C19 102.6(3) . . ?
C20 Th1 C19 28.3(3) . . ?
C1 Th1 C19 133.4(4) . . ?
C3 Th1 C19 89.8(3) . . ?
C18 Th1 C19 28.3(4) . . ?
C2 Th1 C19 105.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -2.3(14) . . . . ?
C6 C1 C2 C3 -170.4(13) . . . . ?
Th1 C1 C2 C3 65.5(9) . . . . ?
C5 C1 C2 C10 158.2(14) . . . . ?
C6 C1 C2 C10 -10(3) . . . . ?
Th1 C1 C2 C10 -134.0(15) . . . . ?
C5 C1 C2 Th1 -67.8(9) . . . . ?
C6 C1 C2 Th1 124.1(15) . . . . ?
C1 C2 C3 C4 3.6(15) . . . . ?
C10 C2 C3 C4 -160.6(11) . . . . ?
Th1 C2 C3 C4 68.5(9) . . . . ?
C1 C2 C3 Th1 -64.9(9) . . . . ?
C10 C2 C3 Th1 130.9(11) . . . . ?
C2 C3 C4 C5 -3.4(15) . . . . ?
Th1 C3 C4 C5 68.4(9) . . . . ?
C2 C3 C4 C14 178.0(12) . . . . ?
Th1 C3 C4 C14 -110.2(13) . . . . ?
C2 C3 C4 Th1 -71.8(10) . . . . ?
C3 C4 C5 C1 1.8(15) . . . . ?
C14 C4 C5 C1 -179.6(12) . . . . ?
Th1 C4 C5 C1 73.0(10) . . . . ?
C3 C4 C5 Th1 -71.3(9) . . . . ?
C14 C4 C5 Th1 107.4(13) . . . . ?
C2 C1 C5 C4 0.4(15) . . . . ?
C6 C1 C5 C4 170.3(11) . . . . ?
Th1 C1 C5 C4 -72.6(10) . . . . ?
C2 C1 C5 Th1 73.0(9) . . . . ?
C6 C1 C5 Th1 -117.1(11) . . . . ?
C5 C1 C6 C8 -100.8(14) . . . . ?
C2 C1 C6 C8 66.1(19) . . . . ?
Th1 C1 C6 C8 172.5(9) . . . . ?
C5 C1 C6 C9 134.3(13) . . . . ?
C2 C1 C6 C9 -58.8(19) . . . . ?
Th1 C1 C6 C9 47.6(13) . . . . ?
C5 C1 C6 C7 15.5(16) . . . . ?
C2 C1 C6 C7 -177.7(14) . . . . ?
Th1 C1 C6 C7 -71.2(12) . . . . ?
C3 C2 C10 C13 -42.6(17) . . . . ?
C1 C2 C10 C13 158.8(15) . . . . ?
Th1 C2 C10 C13 50.0(17) . . . . ?
C3 C2 C10 C11 -170.2(13) . . . . ?
C1 C2 C10 C11 31(2) . . . . ?
Th1 C2 C10 C11 -77.7(16) . . . . ?
C3 C2 C10 C12 72.8(15) . . . . ?
C1 C2 C10 C12 -85.8(18) . . . . ?
Th1 C2 C10 C12 165.3(9) . . . . ?
C3 C4 C14 C16 -34.3(18) . . . . ?
C5 C4 C14 C16 147.4(14) . . . . ?
Th1 C4 C14 C16 -125.9(10) . . . . ?
C3 C4 C14 C17 87.6(15) . . . . ?
C5 C4 C14 C17 -90.8(16) . . . . ?
Th1 C4 C14 C17 -4.0(12) . . . . ?
C3 C4 C14 C15 -150.6(13) . . . . ?
C5 C4 C14 C15 31.1(19) . . . . ?
Th1 C4 C14 C15 117.8(10) . . . . ?
C22 C18 C19 C20 -0.2(14) . . . . ?
C23 C18 C19 C20 -170.6(12) . . . . ?
Th1 C18 C19 C20 64.6(8) . . . . ?
C22 C18 C19 C27 152.7(14) . . . . ?
C23 C18 C19 C27 -18(2) . . . . ?
Th1 C18 C19 C27 -142.5(15) . . . . ?
C22 C18 C19 Th1 -64.8(9) . . . . ?
C23 C18 C19 Th1 124.8(13) . . . . ?
C18 C19 C20 C21 2.6(14) . . . . ?
C27 C19 C20 C21 -156.4(11) . . . . ?
Th1 C19 C20 C21 69.2(9) . . . . ?
C18 C19 C20 Th1 -66.6(9) . . . . ?
C27 C19 C20 Th1 134.4(11) . . . . ?
C19 C20 C21 C22 -3.9(14) . . . . ?
Th1 C20 C21 C22 69.6(8) . . . . ?
C19 C20 C21 C31 166.8(11) . . . . ?
Th1 C20 C21 C31 -119.7(11) . . . . ?
C19 C20 C21 Th1 -73.6(9) . . . . ?
C19 C18 C22 C21 -2.2(15) . . . . ?
C23 C18 C22 C21 169.2(11) . . . . ?
Th1 C18 C22 C21 -72.2(9) . . . . ?
C19 C18 C22 Th1 70.0(10) . . . . ?
C23 C18 C22 Th1 -118.5(11) . . . . ?
C20 C21 C22 C18 3.7(14) . . . . ?
C31 C21 C22 C18 -166.5(11) . . . . ?
Th1 C21 C22 C18 75.5(10) . . . . ?
C20 C21 C22 Th1 -71.7(8) . . . . ?
C31 C21 C22 Th1 118.1(12) . . . . ?
C22 C18 C23 C25 137.8(13) . . . . ?
C19 C18 C23 C25 -52.9(19) . . . . ?
Th1 C18 C23 C25 51.6(15) . . . . ?
C22 C18 C23 C24 -94.4(15) . . . . ?
C19 C18 C23 C24 74.9(17) . . . . ?
Th1 C18 C23 C24 179.4(9) . . . . ?
C22 C18 C23 C26 21.6(17) . . . . ?
C19 C18 C23 C26 -169.0(13) . . . . ?
Th1 C18 C23 C26 -64.5(13) . . . . ?
C20 C19 C27 C30 -174.9(12) . . . . ?
C18 C19 C27 C30 35(2) . . . . ?
Th1 C19 C27 C30 -85.2(16) . . . . ?
C20 C19 C27 C28 -50.4(16) . . . . ?
C18 C19 C27 C28 159.4(15) . . . . ?
Th1 C19 C27 C28 39.3(17) . . . . ?
C20 C19 C27 C29 68.4(15) . . . . ?
C18 C19 C27 C29 -81.8(17) . . . . ?
Th1 C19 C27 C29 158.1(9) . . . . ?
C20 C21 C31 C34 -71.8(18) . . . . ?
C22 C21 C31 C34 96.7(18) . . . . ?
Th1 C21 C31 C34 -168.3(13) . . . . ?
C20 C21 C31 C33 48.8(18) . . . . ?
C22 C21 C31 C33 -142.7(15) . . . . ?
Th1 C21 C31 C33 -47.7(15) . . . . ?
C20 C21 C31 C32 168.4(13) . . . . ?
C22 C21 C31 C32 -23.1(18) . . . . ?
Th1 C21 C31 C32 71.9(14) . . . . ?
C38 C35 C36 C37 178.2(11) . . . . ?
Th1 C35 C36 C37 -8.4(15) . . . . ?
C38 C35 C36 C44 2.9(18) . . . . ?
Th1 C35 C36 C44 176.3(9) . . . . ?
C35 C36 C37 O1 13.3(16) . . . . ?
C44 C36 C37 O1 -171.2(10) . . . . ?
C35 C36 C37 C50 135.7(14) . . . . ?
C44 C36 C37 C50 -48.8(16) . . . . ?
C35 C36 C37 C51 -102.0(14) . . . . ?
C44 C36 C37 C51 73.5(13) . . . . ?
C36 C35 C38 C43 70.7(17) . . . . ?
Th1 C35 C38 C43 -101.0(14) . . . . ?
C36 C35 C38 C39 -108.8(15) . . . . ?
Th1 C35 C38 C39 79.5(16) . . . . ?
C43 C38 C39 C40 2(2) . . . . ?
C35 C38 C39 C40 -178.1(14) . . . . ?
C38 C39 C40 C41 -1(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 C43 -3(2) . . . . ?
C39 C38 C43 C42 -4(2) . . . . ?
C35 C38 C43 C42 176.1(13) . . . . ?
C41 C42 C43 C38 5(2) . . . . ?
C35 C36 C44 C45 68.4(18) . . . . ?
C37 C36 C44 C45 -107.2(15) . . . . ?
C35 C36 C44 C49 -107.7(16) . . . . ?
C37 C36 C44 C49 76.7(16) . . . . ?
C49 C44 C45 C46 -4(2) . . . . ?
C36 C44 C45 C46 179.5(14) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
C45 C46 C47 C48 4(3) . . . . ?
C46 C47 C48 C49 -5(3) . . . . ?
C47 C48 C49 C44 1(3) . . . . ?
C45 C44 C49 C48 4(2) . . . . ?
C36 C44 C49 C48 180.0(15) . . . . ?
C36 C37 O1 Th1 -14.9(14) . . . . ?
C50 C37 O1 Th1 -140.8(9) . . . . ?
C51 C37 O1 Th1 101.8(11) . . . . ?

_refine_diff_density_max         3.131
_refine_diff_density_min         -5.230
_refine_diff_density_rms         0.345



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

data_compound3
_audit_block_doi                 10.5517/ccdc.csd.cc1m76vx
_database_code_depnum_ccdc_archive 'CCDC 1496489'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H58 N2 Si2 U'
_chemical_formula_sum            'C35 H58 N2 Si2 U'
_chemical_formula_weight         801.04

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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   19.17(2)
_cell_length_b                   19.61(3)
_cell_length_c                   20.30(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7631(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6206
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.36

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.340
_shelx_estimated_absorpt_T_min   0.477
_shelx_estimated_absorpt_T_max   0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47262
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.793
_diffrn_reflns_theta_max         27.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8433
_reflns_number_gt                5492
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0392P)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         8433
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.1135(3) 0.8488(4) 0.6199(3) 0.0365(16) Uani 1 1 d . . . . .
C2 C 0.1550(3) 0.9081(4) 0.6098(3) 0.0376(16) Uani 1 1 d . . . . .
C3 C 0.2051(3) 0.9107(3) 0.6616(3) 0.0339(15) Uani 1 1 d . . . . .
C4 C 0.1940(3) 0.8528(3) 0.7039(3) 0.0300(14) Uani 1 1 d . . . . .
C5 C 0.1372(3) 0.8148(3) 0.6775(3) 0.0316(14) Uani 1 1 d . . . . .
C6 C 0.0619(4) 0.8216(5) 0.5688(4) 0.076(3) Uani 1 1 d . . . . .
H6A H 0.0859 0.8151 0.5267 0.115 Uiso 1 1 calc R U . . .
H6B H 0.0238 0.8545 0.5631 0.115 Uiso 1 1 calc R U . . .
H6C H 0.0428 0.7780 0.5839 0.115 Uiso 1 1 calc R U . . .
C7 C 0.1526(4) 0.9544(4) 0.5483(3) 0.073(3) Uani 1 1 d . . . . .
H7A H 0.1767 0.9973 0.5577 0.109 Uiso 1 1 calc R U . . .
H7B H 0.1039 0.9638 0.5368 0.109 Uiso 1 1 calc R U . . .
H7C H 0.1756 0.9313 0.5114 0.109 Uiso 1 1 calc R U . . .
C8 C 0.2676(4) 0.9594(4) 0.6670(5) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.3095 0.9367 0.6502 0.098 Uiso 1 1 calc R U . . .
H8B H 0.2747 0.9719 0.7132 0.098 Uiso 1 1 calc R U . . .
H8C H 0.2584 1.0005 0.6410 0.098 Uiso 1 1 calc R U . . .
C9 C 0.2436(3) 0.8307(4) 0.7581(3) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.2776 0.8669 0.7663 0.080 Uiso 1 1 calc R U . . .
H9B H 0.2171 0.8217 0.7985 0.080 Uiso 1 1 calc R U . . .
H9C H 0.2680 0.7891 0.7445 0.080 Uiso 1 1 calc R U . . .
C10 C 0.1120(4) 0.7453(4) 0.7043(4) 0.065(2) Uani 1 1 d . . . . .
H10A H 0.0723 0.7294 0.6780 0.098 Uiso 1 1 calc R U . . .
H10B H 0.1500 0.7121 0.7013 0.098 Uiso 1 1 calc R U . . .
H10C H 0.0977 0.7504 0.7503 0.098 Uiso 1 1 calc R U . . .
C11 C -0.0564(3) 0.8825(3) 0.7156(3) 0.0318(15) Uani 1 1 d . . . . .
C12 C -0.0602(3) 0.9481(3) 0.6836(3) 0.0326(15) Uani 1 1 d . . . . .
C13 C -0.0549(3) 1.0009(3) 0.7327(3) 0.0298(14) Uani 1 1 d . . . . .
C14 C -0.0466(3) 0.9683(3) 0.7957(3) 0.0309(15) Uani 1 1 d . . . . .
C15 C -0.0472(3) 0.8946(4) 0.7852(3) 0.0336(16) Uani 1 1 d . . . . .
C16 C -0.0725(3) 0.8126(4) 0.6852(4) 0.050(2) Uani 1 1 d . . . . .
H16A H -0.0655 0.7770 0.7184 0.075 Uiso 1 1 calc R U . . .
H16B H -0.1210 0.8117 0.6700 0.075 Uiso 1 1 calc R U . . .
H16C H -0.0412 0.8045 0.6478 0.075 Uiso 1 1 calc R U . . .
C17 C -0.0789(3) 0.9580(4) 0.6106(3) 0.0473(19) Uani 1 1 d . . . . .
H17A H -0.0944 1.0050 0.6034 0.071 Uiso 1 1 calc R U . . .
H17B H -0.1165 0.9265 0.5985 0.071 Uiso 1 1 calc R U . . .
H17C H -0.0378 0.9488 0.5833 0.071 Uiso 1 1 calc R U . . .
C18 C -0.0662(4) 1.0772(4) 0.7247(4) 0.050(2) Uani 1 1 d . . . . .
H18A H -0.0714 1.0881 0.6779 0.075 Uiso 1 1 calc R U . . .
H18B H -0.0260 1.1018 0.7427 0.075 Uiso 1 1 calc R U . . .
H18C H -0.1084 1.0908 0.7485 0.075 Uiso 1 1 calc R U . . .
C19 C -0.0449(3) 1.0050(4) 0.8619(3) 0.049(2) Uani 1 1 d . . . . .
H19A H -0.0388 0.9716 0.8973 0.074 Uiso 1 1 calc R U . . .
H19B H -0.0060 1.0375 0.8626 0.074 Uiso 1 1 calc R U . . .
H19C H -0.0889 1.0296 0.8685 0.074 Uiso 1 1 calc R U . . .
C20 C -0.0487(4) 0.8403(4) 0.8382(4) 0.053(2) Uani 1 1 d . . . . .
H20A H -0.0971 0.8310 0.8507 0.079 Uiso 1 1 calc R U . . .
H20B H -0.0228 0.8564 0.8768 0.079 Uiso 1 1 calc R U . . .
H20C H -0.0271 0.7985 0.8214 0.079 Uiso 1 1 calc R U . . .
C21 C 0.0666(3) 1.0777(3) 0.6217(3) 0.0398(17) Uani 1 1 d . . . . .
H21 H 0.0263 1.0525 0.6094 0.048 Uiso 1 1 calc R U . . .
C22 C 0.0838(3) 1.1340(3) 0.5840(3) 0.0359(15) Uani 1 1 d . . . . .
H22 H 0.0549 1.1466 0.5479 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1440(3) 1.1732(3) 0.5986(3) 0.0271(14) Uani 1 1 d . . . . .
C24 C 0.1818(3) 1.1518(3) 0.6553(3) 0.0352(15) Uani 1 1 d . . . . .
H24 H 0.2216 1.1767 0.6694 0.042 Uiso 1 1 calc R U . . .
C25 C 0.1602(3) 1.0938(3) 0.6902(3) 0.0340(15) Uani 1 1 d . . . . .
H25 H 0.1873 1.0800 0.7271 0.041 Uiso 1 1 calc R U . . .
C26 C 0.2263(4) 1.2674(3) 0.5735(3) 0.0449(18) Uani 1 1 d . . . . .
H26A H 0.2309 1.3042 0.5411 0.067 Uiso 1 1 calc R U . . .
H26B H 0.2236 1.2869 0.6178 0.067 Uiso 1 1 calc R U . . .
H26C H 0.2670 1.2372 0.5706 0.067 Uiso 1 1 calc R U . . .
C27 C 0.1214(4) 1.2484(4) 0.5026(3) 0.051(2) Uani 1 1 d . . . . .
H27A H 0.1234 1.2124 0.4692 0.077 Uiso 1 1 calc R U . . .
H27B H 0.1403 1.2908 0.4842 0.077 Uiso 1 1 calc R U . . .
H27C H 0.0729 1.2557 0.5160 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1265(3) 0.9821(3) 0.8277(3) 0.0286(14) Uani 1 1 d . . . . .
C29 C 0.1183(3) 0.9128(3) 0.8376(3) 0.0268(14) Uani 1 1 d . . . . .
C30 C 0.1455(4) 1.0512(3) 0.9715(3) 0.053(2) Uani 1 1 d . . . . .
H30A H 0.0958 1.0498 0.9825 0.080 Uiso 1 1 calc R U . . .
H30B H 0.1670 1.0911 0.9924 0.080 Uiso 1 1 calc R U . . .
H30C H 0.1682 1.0096 0.9874 0.080 Uiso 1 1 calc R U . . .
C31 C 0.1058(4) 1.1371(3) 0.8522(3) 0.0498(19) Uani 1 1 d . . . . .
H31A H 0.0904 1.1324 0.8064 0.075 Uiso 1 1 calc R U . . .
H31B H 0.1359 1.1772 0.8564 0.075 Uiso 1 1 calc R U . . .
H31C H 0.0649 1.1424 0.8808 0.075 Uiso 1 1 calc R U . . .
C32 C 0.2515(3) 1.0736(4) 0.8599(4) 0.054(2) Uani 1 1 d . . . . .
H32A H 0.2795 1.0359 0.8773 0.081 Uiso 1 1 calc R U . . .
H32B H 0.2660 1.1163 0.8809 0.081 Uiso 1 1 calc R U . . .
H32C H 0.2586 1.0770 0.8122 0.081 Uiso 1 1 calc R U . . .
C33 C 0.2316(3) 0.8761(4) 0.9423(3) 0.052(2) Uani 1 1 d . . . . .
H33A H 0.2642 0.8518 0.9135 0.078 Uiso 1 1 calc R U . . .
H33B H 0.2370 0.8596 0.9876 0.078 Uiso 1 1 calc R U . . .
H33C H 0.2415 0.9251 0.9407 0.078 Uiso 1 1 calc R U . . .
C34 C 0.0780(3) 0.8780(4) 0.9851(3) 0.0489(19) Uani 1 1 d . . . . .
H34A H 0.0671 0.9268 0.9864 0.073 Uiso 1 1 calc R U . . .
H34B H 0.1005 0.8646 1.0264 0.073 Uiso 1 1 calc R U . . .
H34C H 0.0348 0.8519 0.9794 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1320(4) 0.7638(3) 0.8983(3) 0.055(2) Uani 1 1 d . . . . .
H35A H 0.0828 0.7512 0.8932 0.082 Uiso 1 1 calc R U . . .
H35B H 0.1520 0.7391 0.9357 0.082 Uiso 1 1 calc R U . . .
H35C H 0.1575 0.7519 0.8580 0.082 Uiso 1 1 calc R U . . .
N1 N 0.1028(3) 1.0559(2) 0.6748(2) 0.0314(12) Uani 1 1 d . . . . .
N2 N 0.1627(3) 1.2282(2) 0.5599(2) 0.0312(12) Uani 1 1 d . . . . .
Si1 Si 0.15628(9) 1.05749(9) 0.87766(8) 0.0310(4) Uani 1 1 d . . . . .
Si2 Si 0.13910(10) 0.86004(9) 0.91355(8) 0.0355(4) Uani 1 1 d . . . . .
U1 U 0.07864(2) 0.93611(2) 0.72870(2) 0.02075(8) 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 1.423(9) . ?
C1 C5 1.421(9) . ?
C1 C6 1.529(9) . ?
C1 U1 2.873(6) . ?
C2 C3 1.425(9) . ?
C2 C7 1.544(9) . ?
C2 U1 2.876(6) . ?
C3 C4 1.439(9) . ?
C3 C8 1.535(9) . ?
C3 U1 2.826(6) . ?
C4 C5 1.422(8) . ?
C4 C9 1.518(9) . ?
C4 U1 2.796(6) . ?
C5 C10 1.545(9) . ?
C5 U1 2.828(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C12 1.441(9) . ?
C11 C15 1.444(8) . ?
C11 C16 1.535(9) . ?
C11 U1 2.806(6) . ?
C12 C13 1.440(8) . ?
C12 C17 1.538(9) . ?
C12 U1 2.824(6) . ?
C13 C14 1.438(9) . ?
C13 C18 1.520(10) . ?
C13 U1 2.859(6) . ?
C14 C15 1.461(9) . ?
C14 C19 1.526(8) . ?
C14 U1 2.831(6) . ?
C15 C20 1.514(9) . ?
C15 U1 2.792(6) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N1 1.353(8) . ?
C21 C22 1.383(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.417(8) . ?
C22 H22 0.9500 . ?
C23 N2 1.382(7) . ?
C23 C24 1.425(8) . ?
C24 C25 1.403(8) . ?
C24 H24 0.9500 . ?
C25 N1 1.363(8) . ?
C25 H25 0.9500 . ?
C26 N2 1.467(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N2 1.462(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.384(8) . ?
C28 Si1 1.880(6) . ?
C28 U1 2.387(6) . ?
C29 Si2 1.899(6) . ?
C29 U1 2.382(6) . ?
C30 Si1 1.920(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si1 1.908(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si1 1.888(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si2 1.893(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si2 1.899(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si2 1.918(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N1 U1 2.631(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.8(5) . . ?
C2 C1 C6 123.2(7) . . ?
C5 C1 C6 127.1(7) . . ?
C2 C1 U1 75.8(3) . . ?
C5 C1 U1 73.8(3) . . ?
C6 C1 U1 125.3(4) . . ?
C1 C2 C3 107.5(6) . . ?
C1 C2 C7 125.4(7) . . ?
C3 C2 C7 126.5(7) . . ?
C1 C2 U1 75.6(3) . . ?
C3 C2 U1 73.6(3) . . ?
C7 C2 U1 123.4(4) . . ?
C2 C3 C4 108.2(6) . . ?
C2 C3 C8 126.9(6) . . ?
C4 C3 C8 124.3(6) . . ?
C2 C3 U1 77.5(3) . . ?
C4 C3 U1 74.0(3) . . ?
C8 C3 U1 121.7(4) . . ?
C5 C4 C3 107.6(5) . . ?
C5 C4 C9 127.0(6) . . ?
C3 C4 C9 124.4(6) . . ?
C5 C4 U1 76.6(3) . . ?
C3 C4 U1 76.3(3) . . ?
C9 C4 U1 122.1(4) . . ?
C4 C5 C1 108.0(6) . . ?
C4 C5 C10 124.7(6) . . ?
C1 C5 C10 127.1(6) . . ?
C4 C5 U1 74.1(3) . . ?
C1 C5 U1 77.3(4) . . ?
C10 C5 U1 119.3(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 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 . . ?
C12 C11 C15 107.5(5) . . ?
C12 C11 C16 127.3(6) . . ?
C15 C11 C16 124.3(6) . . ?
C12 C11 U1 75.8(3) . . ?
C15 C11 U1 74.5(3) . . ?
C16 C11 U1 123.9(4) . . ?
C13 C12 C11 109.1(6) . . ?
C13 C12 C17 126.3(6) . . ?
C11 C12 C17 123.9(6) . . ?
C13 C12 U1 76.7(3) . . ?
C11 C12 U1 74.5(3) . . ?
C17 C12 U1 122.9(4) . . ?
C12 C13 C14 107.7(6) . . ?
C12 C13 C18 128.6(6) . . ?
C14 C13 C18 123.2(6) . . ?
C12 C13 U1 74.0(3) . . ?
C14 C13 U1 74.3(3) . . ?
C18 C13 U1 124.2(4) . . ?
C13 C14 C15 108.0(5) . . ?
C13 C14 C19 125.2(6) . . ?
C15 C14 C19 126.5(6) . . ?
C13 C14 U1 76.5(3) . . ?
C15 C14 U1 73.5(3) . . ?
C19 C14 U1 120.7(4) . . ?
C11 C15 C14 107.8(5) . . ?
C11 C15 C20 125.3(6) . . ?
C14 C15 C20 126.3(6) . . ?
C11 C15 U1 75.6(3) . . ?
C14 C15 U1 76.4(3) . . ?
C20 C15 U1 120.9(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 124.8(6) . . ?
N1 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
C21 C22 C23 120.8(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
N2 C23 C22 121.1(5) . . ?
N2 C23 C24 123.8(5) . . ?
C22 C23 C24 115.1(5) . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N1 C25 C24 124.4(6) . . ?
N1 C25 H25 117.8 . . ?
C24 C25 H25 117.8 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Si1 136.8(5) . . ?
C29 C28 U1 72.9(3) . . ?
Si1 C28 U1 150.2(3) . . ?
C28 C29 Si2 128.9(5) . . ?
C28 C29 U1 73.3(3) . . ?
Si2 C29 U1 157.7(3) . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 N1 C25 115.1(5) . . ?
C21 N1 U1 121.6(4) . . ?
C25 N1 U1 122.3(4) . . ?
C23 N2 C27 121.5(5) . . ?
C23 N2 C26 121.2(5) . . ?
C27 N2 C26 117.3(5) . . ?
C28 Si1 C32 108.8(3) . . ?
C28 Si1 C31 110.0(3) . . ?
C32 Si1 C31 107.6(3) . . ?
C28 Si1 C30 116.9(3) . . ?
C32 Si1 C30 107.7(3) . . ?
C31 Si1 C30 105.4(3) . . ?
C33 Si2 C29 110.9(3) . . ?
C33 Si2 C34 108.2(3) . . ?
C29 Si2 C34 113.0(3) . . ?
C33 Si2 C35 106.3(3) . . ?
C29 Si2 C35 112.9(3) . . ?
C34 Si2 C35 105.2(3) . . ?
C29 U1 C28 33.8(2) . . ?
C29 U1 N1 120.06(18) . . ?
C28 U1 N1 86.8(2) . . ?
C29 U1 C15 80.7(2) . . ?
C28 U1 C15 95.5(2) . . ?
N1 U1 C15 125.66(19) . . ?
C29 U1 C4 78.62(19) . . ?
C28 U1 C4 93.94(19) . . ?
N1 U1 C4 107.90(19) . . ?
C15 U1 C4 125.9(2) . . ?
C29 U1 C11 108.1(2) . . ?
C28 U1 C11 125.20(19) . . ?
N1 U1 C11 117.20(18) . . ?
C15 U1 C11 29.90(17) . . ?
C4 U1 C11 119.6(2) . . ?
C29 U1 C12 128.13(19) . . ?
C28 U1 C12 127.15(18) . . ?
N1 U1 C12 87.55(18) . . ?
C15 U1 C12 48.9(2) . . ?
C4 U1 C12 137.35(19) . . ?
C11 U1 C12 29.66(19) . . ?
C29 U1 C3 98.0(2) . . ?
C28 U1 C3 98.2(2) . . ?
N1 U1 C3 78.82(19) . . ?
C15 U1 C3 152.6(2) . . ?
C4 U1 C3 29.66(17) . . ?
C11 U1 C3 132.80(19) . . ?
C12 U1 C3 131.8(2) . . ?
C29 U1 C5 93.0(2) . . ?
C28 U1 C5 118.3(2) . . ?
N1 U1 C5 121.86(19) . . ?
C15 U1 C5 104.4(2) . . ?
C4 U1 C5 29.29(17) . . ?
C11 U1 C5 90.95(19) . . ?
C12 U1 C5 108.98(18) . . ?
C3 U1 C5 48.20(18) . . ?
C29 U1 C14 82.4(2) . . ?
C28 U1 C14 80.65(19) . . ?
N1 U1 C14 98.63(19) . . ?
C15 U1 C14 30.11(19) . . ?
C4 U1 C14 152.63(19) . . ?
C11 U1 C14 49.21(19) . . ?
C12 U1 C14 48.52(19) . . ?
C3 U1 C14 177.28(19) . . ?
C5 U1 C14 134.51(18) . . ?
C29 U1 C13 110.17(19) . . ?
C28 U1 C13 98.78(19) . . ?
N1 U1 C13 76.89(18) . . ?
C15 U1 C13 49.0(2) . . ?
C4 U1 C13 166.68(18) . . ?
C11 U1 C13 48.9(2) . . ?
C12 U1 C13 29.35(17) . . ?
C3 U1 C13 149.37(19) . . ?
C5 U1 C13 137.71(18) . . ?
C14 U1 C13 29.28(18) . . ?
C29 U1 C2 125.4(2) . . ?
C28 U1 C2 125.7(2) . . ?
N1 U1 C2 74.47(19) . . ?
C15 U1 C2 136.8(2) . . ?
C4 U1 C2 48.26(17) . . ?
C11 U1 C2 108.5(2) . . ?
C12 U1 C2 102.9(2) . . ?
C3 U1 C2 28.93(18) . . ?
C5 U1 C2 47.83(18) . . ?
C14 U1 C2 151.34(18) . . ?
C13 U1 C2 124.36(18) . . ?

_refine_diff_density_max         3.469
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.158

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

data_compound16
_audit_block_doi                 10.5517/ccdc.csd.cc1m76wy
_database_code_depnum_ccdc_archive 'CCDC 1496490'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H76 O Th'
_chemical_formula_sum            'C56 H76 O Th'
_chemical_formula_weight         997.20

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   11.624(4)
_cell_length_b                   19.697(7)
_cell_length_c                   20.839(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.453(8)
_cell_angle_gamma                90
_cell_volume                     4731(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2530
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.78

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.190
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31993
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.428
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10878
_reflns_number_gt                7388
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0229P)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         10878
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_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 0.4794(5) 0.2898(3) 0.0312(3) 0.0143(13) Uani 1 1 d . . . . .
C2 C 0.4373(4) 0.2213(3) 0.0231(3) 0.0133(13) Uani 1 1 d . . . . .
C3 C 0.4350(5) 0.1943(3) 0.0874(3) 0.0130(13) Uani 1 1 d . . . . .
H3 H 0.4078 0.1503 0.0966 0.016 Uiso 1 1 calc R U . . .
C4 C 0.4791(5) 0.2426(3) 0.1350(3) 0.0157(14) Uani 1 1 d . . . . .
C5 C 0.5002(5) 0.3019(3) 0.0993(3) 0.0160(14) Uani 1 1 d . . . . .
H5 H 0.5250 0.3441 0.1184 0.019 Uiso 1 1 calc R U . . .
C6 C 0.5393(5) 0.3388(3) -0.0117(3) 0.0157(14) Uani 1 1 d . . . . .
C7 C 0.6693(5) 0.3173(3) -0.0050(4) 0.0208(15) Uani 1 1 d . . . . .
H7A H 0.6750 0.2701 -0.0192 0.031 Uiso 1 1 calc R U . . .
H7B H 0.7038 0.3215 0.0403 0.031 Uiso 1 1 calc R U . . .
H7C H 0.7110 0.3469 -0.0321 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4935(5) 0.3408(3) -0.0837(3) 0.0215(15) Uani 1 1 d . . . . .
H8A H 0.4149 0.3598 -0.0896 0.032 Uiso 1 1 calc R U . . .
H8B H 0.4918 0.2947 -0.1014 0.032 Uiso 1 1 calc R U . . .
H8C H 0.5445 0.3693 -0.1064 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5353(5) 0.4122(3) 0.0110(4) 0.0218(15) Uani 1 1 d . . . . .
H9A H 0.5784 0.4410 -0.0159 0.033 Uiso 1 1 calc R U . . .
H9B H 0.5705 0.4154 0.0562 0.033 Uiso 1 1 calc R U . . .
H9C H 0.4544 0.4274 0.0072 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4163(5) 0.1739(3) -0.0365(3) 0.0163(14) Uani 1 1 d . . . . .
C11 C 0.5293(5) 0.1621(3) -0.0655(3) 0.0204(15) Uani 1 1 d . . . . .
H11A H 0.5135 0.1336 -0.1042 0.031 Uiso 1 1 calc R U . . .
H11B H 0.5856 0.1392 -0.0336 0.031 Uiso 1 1 calc R U . . .
H11C H 0.5609 0.2058 -0.0772 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3206(5) 0.1990(3) -0.0882(4) 0.0238(16) Uani 1 1 d . . . . .
H12A H 0.2468 0.2004 -0.0702 0.036 Uiso 1 1 calc R U . . .
H12B H 0.3137 0.1681 -0.1253 0.036 Uiso 1 1 calc R U . . .
H12C H 0.3399 0.2447 -0.1021 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3781(6) 0.1029(3) -0.0163(4) 0.0267(17) Uani 1 1 d . . . . .
H13A H 0.3064 0.1069 0.0035 0.040 Uiso 1 1 calc R U . . .
H13B H 0.4391 0.0831 0.0150 0.040 Uiso 1 1 calc R U . . .
H13C H 0.3645 0.0737 -0.0546 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5123(5) 0.2324(3) 0.2065(3) 0.0164(14) Uani 1 1 d . . . . .
C15 C 0.4491(6) 0.2840(3) 0.2469(4) 0.0270(16) Uani 1 1 d . . . . .
H15A H 0.4683 0.3304 0.2351 0.040 Uiso 1 1 calc R U . . .
H15B H 0.4741 0.2767 0.2931 0.040 Uiso 1 1 calc R U . . .
H15C H 0.3650 0.2772 0.2377 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4848(6) 0.1607(3) 0.2274(4) 0.0277(17) Uani 1 1 d . . . . .
H16A H 0.4026 0.1509 0.2139 0.042 Uiso 1 1 calc R U . . .
H16B H 0.5017 0.1570 0.2746 0.042 Uiso 1 1 calc R U . . .
H16C H 0.5326 0.1281 0.2071 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6442(5) 0.2448(3) 0.2225(4) 0.0261(17) Uani 1 1 d . . . . .
H17A H 0.6859 0.2153 0.1954 0.039 Uiso 1 1 calc R U . . .
H17B H 0.6688 0.2345 0.2682 0.039 Uiso 1 1 calc R U . . .
H17C H 0.6615 0.2924 0.2140 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1207(5) 0.3989(3) 0.1431(3) 0.0135(14) Uani 1 1 d . . . . .
C19 C 0.2331(5) 0.4297(3) 0.1402(3) 0.0166(15) Uani 1 1 d . . . . .
C20 C 0.2465(5) 0.4340(3) 0.0748(3) 0.0161(14) Uani 1 1 d . . . . .
H20 H 0.3141 0.4517 0.0596 0.019 Uiso 1 1 calc R U . . .
C21 C 0.1494(5) 0.4095(3) 0.0334(3) 0.0136(14) Uani 1 1 d . . . . .
C22 C 0.0746(5) 0.3851(3) 0.0770(3) 0.0154(14) Uani 1 1 d . . . . .
H22 H 0.0031 0.3626 0.0641 0.018 Uiso 1 1 calc R U . . .
C23 C 0.0475(5) 0.3875(3) 0.1977(3) 0.0166(14) Uani 1 1 d . . . . .
C24 C -0.0652(5) 0.3498(3) 0.1724(4) 0.0233(16) Uani 1 1 d . . . . .
H24A H -0.1117 0.3779 0.1399 0.035 Uiso 1 1 calc R U . . .
H24B H -0.1096 0.3409 0.2084 0.035 Uiso 1 1 calc R U . . .
H24C H -0.0463 0.3067 0.1527 0.035 Uiso 1 1 calc R U . . .
C25 C 0.0111(5) 0.4563(3) 0.2237(4) 0.0230(16) Uani 1 1 d . . . . .
H25A H 0.0797 0.4797 0.2454 0.034 Uiso 1 1 calc R U . . .
H25B H -0.0445 0.4488 0.2545 0.034 Uiso 1 1 calc R U . . .
H25C H -0.0250 0.4841 0.1876 0.034 Uiso 1 1 calc R U . . .
C26 C 0.1093(5) 0.3464(3) 0.2558(3) 0.0193(15) Uani 1 1 d . . . . .
H26A H 0.1492 0.3074 0.2397 0.029 Uiso 1 1 calc R U . . .
H26B H 0.0517 0.3304 0.2828 0.029 Uiso 1 1 calc R U . . .
H26C H 0.1660 0.3755 0.2817 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3107(5) 0.4759(3) 0.1897(3) 0.0183(15) Uani 1 1 d . . . . .
C28 C 0.3226(5) 0.4587(3) 0.2609(3) 0.0240(16) Uani 1 1 d . . . . .
H28A H 0.3811 0.4883 0.2847 0.036 Uiso 1 1 calc R U . . .
H28B H 0.3467 0.4112 0.2672 0.036 Uiso 1 1 calc R U . . .
H28C H 0.2479 0.4654 0.2770 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2599(5) 0.5482(3) 0.1804(4) 0.0220(16) Uani 1 1 d . . . . .
H29A H 0.1805 0.5485 0.1916 0.033 Uiso 1 1 calc R U . . .
H29B H 0.2590 0.5620 0.1351 0.033 Uiso 1 1 calc R U . . .
H29C H 0.3079 0.5799 0.2085 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4360(5) 0.4780(3) 0.1724(4) 0.0204(15) Uani 1 1 d . . . . .
H30A H 0.4833 0.5083 0.2024 0.031 Uiso 1 1 calc R U . . .
H30B H 0.4351 0.4948 0.1280 0.031 Uiso 1 1 calc R U . . .
H30C H 0.4692 0.4322 0.1756 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1315(5) 0.4092(3) -0.0390(3) 0.0167(14) Uani 1 1 d . . . . .
C32 C 0.1732(5) 0.3407(3) -0.0610(3) 0.0161(14) Uani 1 1 d . . . . .
H32A H 0.2555 0.3348 -0.0445 0.024 Uiso 1 1 calc R U . . .
H32B H 0.1632 0.3389 -0.1084 0.024 Uiso 1 1 calc R U . . .
H32C H 0.1279 0.3043 -0.0443 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2025(5) 0.4664(3) -0.0654(4) 0.0215(16) Uani 1 1 d . . . . .
H33A H 0.1806 0.5101 -0.0479 0.032 Uiso 1 1 calc R U . . .
H33B H 0.1866 0.4674 -0.1127 0.032 Uiso 1 1 calc R U . . .
H33C H 0.2854 0.4583 -0.0523 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0042(5) 0.4207(3) -0.0662(4) 0.0202(15) Uani 1 1 d . . . . .
H34A H -0.0440 0.3860 -0.0491 0.030 Uiso 1 1 calc R U . . .
H34B H -0.0045 0.4177 -0.1135 0.030 Uiso 1 1 calc R U . . .
H34C H -0.0202 0.4658 -0.0534 0.030 Uiso 1 1 calc R U . . .
C35 C 0.0521(5) 0.1789(3) 0.2202(4) 0.0230(16) Uani 1 1 d . . . . .
H35A H 0.1036 0.1878 0.2604 0.034 Uiso 1 1 calc R U . . .
H35B H 0.0053 0.1384 0.2256 0.034 Uiso 1 1 calc R U . . .
H35C H 0.0009 0.2180 0.2099 0.034 Uiso 1 1 calc R U . . .
C36 C 0.1254(5) 0.1671(3) 0.1646(3) 0.0156(14) Uani 1 1 d . . . . .
C37 C 0.0516(5) 0.1680(3) 0.0992(3) 0.0164(14) Uani 1 1 d . . . . .
C38 C 0.0827(5) 0.2048(3) 0.0486(3) 0.0141(13) Uani 1 1 d . . . . .
C39 C 0.1926(5) 0.0988(3) 0.1756(3) 0.0166(14) Uani 1 1 d . . . . .
C40 C 0.2288(5) 0.0653(3) 0.1228(3) 0.0192(15) Uani 1 1 d . . . . .
H40 H 0.2098 0.0834 0.0805 0.023 Uiso 1 1 calc R U . . .
C41 C 0.2932(5) 0.0051(3) 0.1316(4) 0.0265(17) Uani 1 1 d . . . . .
H41 H 0.3193 -0.0168 0.0955 0.032 Uiso 1 1 calc R U . . .
C42 C 0.3184(5) -0.0222(3) 0.1923(4) 0.0265(18) Uani 1 1 d . . . . .
H42 H 0.3617 -0.0631 0.1983 0.032 Uiso 1 1 calc R U . . .
C43 C 0.2809(5) 0.0098(3) 0.2445(4) 0.0291(18) Uani 1 1 d . . . . .
H43 H 0.2975 -0.0095 0.2864 0.035 Uiso 1 1 calc R U . . .
C44 C 0.2193(5) 0.0699(3) 0.2365(4) 0.0193(15) Uani 1 1 d . . . . .
H44 H 0.1950 0.0918 0.2731 0.023 Uiso 1 1 calc R U . . .
C45 C -0.0616(5) 0.1288(3) 0.0945(3) 0.0169(14) Uani 1 1 d . . . . .
C46 C -0.1651(5) 0.1652(3) 0.0899(4) 0.0206(16) Uani 1 1 d . . . . .
H46 H -0.1629 0.2134 0.0877 0.025 Uiso 1 1 calc R U . . .
C47 C -0.2707(5) 0.1329(3) 0.0886(3) 0.0198(15) Uani 1 1 d . . . . .
H47 H -0.3402 0.1588 0.0853 0.024 Uiso 1 1 calc R U . . .
C48 C -0.2752(5) 0.0634(3) 0.0919(4) 0.0242(16) Uani 1 1 d . . . . .
H48 H -0.3478 0.0410 0.0907 0.029 Uiso 1 1 calc R U . . .
C49 C -0.1734(5) 0.0257(3) 0.0970(4) 0.0216(16) Uani 1 1 d . . . . .
H49 H -0.1762 -0.0224 0.1000 0.026 Uiso 1 1 calc R U . . .
C50 C -0.0678(5) 0.0585(3) 0.0978(4) 0.0221(16) Uani 1 1 d . . . . .
H50 H 0.0015 0.0324 0.1006 0.027 Uiso 1 1 calc R U . . .
C51 C 0.0091(5) 0.1952(3) -0.0145(3) 0.0126(13) Uani 1 1 d . . . . .
C52 C -0.0716(5) 0.2436(3) -0.0408(4) 0.0209(15) Uani 1 1 d . . . . .
H52 H -0.0788 0.2848 -0.0180 0.025 Uiso 1 1 calc R U . . .
C53 C -0.1412(5) 0.2333(3) -0.0993(4) 0.0230(16) Uani 1 1 d . . . . .
H53 H -0.1937 0.2677 -0.1165 0.028 Uiso 1 1 calc R U . . .
C54 C -0.1343(5) 0.1731(3) -0.1325(4) 0.0246(17) Uani 1 1 d . . . . .
H54 H -0.1826 0.1657 -0.1722 0.030 Uiso 1 1 calc R U . . .
C55 C -0.0570(5) 0.1239(3) -0.1075(4) 0.0239(16) Uani 1 1 d . . . . .
H55 H -0.0529 0.0820 -0.1297 0.029 Uiso 1 1 calc R U . . .
C56 C 0.0149(5) 0.1354(3) -0.0499(3) 0.0170(14) Uani 1 1 d . . . . .
H56 H 0.0696 0.1016 -0.0342 0.020 Uiso 1 1 calc R U . . .
O1 O 0.2075(3) 0.22143(18) 0.1631(2) 0.0144(9) Uani 1 1 d . . . . .
Th1 Th 0.25268(2) 0.28785(2) 0.09020(2) 0.01229(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.430(9) . ?
C1 C2 1.438(8) . ?
C1 C6 1.541(8) . ?
C1 Th1 3.050(6) . ?
C2 C3 1.445(9) . ?
C2 C10 1.548(9) . ?
C2 Th1 3.009(6) . ?
C3 C4 1.422(8) . ?
C3 Th1 2.815(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(9) . ?
C4 C14 1.503(9) . ?
C4 Th1 2.820(5) . ?
C5 Th1 2.872(6) . ?
C5 H5 0.9500 . ?
C6 C9 1.523(8) . ?
C6 C8 1.527(9) . ?
C6 C7 1.558(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C12 1.526(8) . ?
C10 C11 1.533(8) . ?
C10 C13 1.542(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.524(8) . ?
C14 C17 1.545(8) . ?
C14 C15 1.562(9) . ?
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 C22 1.438(9) . ?
C18 C19 1.449(8) . ?
C18 C23 1.523(9) . ?
C18 Th1 2.965(6) . ?
C19 C20 1.394(9) . ?
C19 C27 1.571(8) . ?
C19 Th1 3.001(6) . ?
C20 C21 1.414(8) . ?
C20 Th1 2.897(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.420(9) . ?
C21 C31 1.495(9) . ?
C21 Th1 2.866(6) . ?
C22 Th1 2.808(6) . ?
C22 H22 0.9500 . ?
C23 C25 1.538(8) . ?
C23 C24 1.539(8) . ?
C23 C26 1.552(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.511(9) . ?
C27 C29 1.543(8) . ?
C27 C30 1.546(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 1.525(8) . ?
C31 C34 1.531(8) . ?
C31 C33 1.540(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.541(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O1 1.437(6) . ?
C36 C37 1.513(9) . ?
C36 C39 1.558(8) . ?
C37 C38 1.368(9) . ?
C37 C45 1.517(8) . ?
C38 C51 1.485(8) . ?
C38 Th1 2.624(6) . ?
C39 C44 1.388(9) . ?
C39 C40 1.394(9) . ?
C40 C41 1.401(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.390(8) . ?
C45 C46 1.393(8) . ?
C46 C47 1.380(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.396(8) . ?
C51 C52 1.399(8) . ?
C52 C53 1.388(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O1 Th1 2.121(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 106.4(5) . . ?
C5 C1 C6 116.2(5) . . ?
C2 C1 C6 133.9(6) . . ?
C5 C1 Th1 69.2(3) . . ?
C2 C1 Th1 74.7(3) . . ?
C6 C1 Th1 136.1(4) . . ?
C1 C2 C3 106.6(5) . . ?
C1 C2 C10 132.5(6) . . ?
C3 C2 C10 120.1(5) . . ?
C1 C2 Th1 77.9(3) . . ?
C3 C2 Th1 68.3(3) . . ?
C10 C2 Th1 126.0(3) . . ?
C4 C3 C2 110.6(5) . . ?
C4 C3 Th1 75.6(3) . . ?
C2 C3 Th1 83.2(3) . . ?
C4 C3 H3 124.7 . . ?
C2 C3 H3 124.7 . . ?
Th1 C3 H3 108.8 . . ?
C3 C4 C5 104.8(6) . . ?
C3 C4 C14 128.7(6) . . ?
C5 C4 C14 126.0(5) . . ?
C3 C4 Th1 75.2(3) . . ?
C5 C4 Th1 77.6(3) . . ?
C14 C4 Th1 118.7(4) . . ?
C4 C5 C1 111.4(5) . . ?
C4 C5 Th1 73.5(3) . . ?
C1 C5 Th1 83.1(3) . . ?
C4 C5 H5 124.3 . . ?
C1 C5 H5 124.3 . . ?
Th1 C5 H5 111.0 . . ?
C9 C6 C8 105.0(5) . . ?
C9 C6 C1 112.3(5) . . ?
C8 C6 C1 117.4(5) . . ?
C9 C6 C7 107.4(5) . . ?
C8 C6 C7 107.8(5) . . ?
C1 C6 C7 106.5(5) . . ?
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 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 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 . . ?
C12 C10 C11 110.8(6) . . ?
C12 C10 C13 106.1(5) . . ?
C11 C10 C13 105.2(5) . . ?
C12 C10 C2 113.3(5) . . ?
C11 C10 C2 110.8(5) . . ?
C13 C10 C2 110.4(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C16 111.7(5) . . ?
C4 C14 C17 108.2(5) . . ?
C16 C14 C17 108.9(5) . . ?
C4 C14 C15 111.6(5) . . ?
C16 C14 C15 108.6(6) . . ?
C17 C14 C15 107.7(5) . . ?
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 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C19 105.3(6) . . ?
C22 C18 C23 120.9(5) . . ?
C19 C18 C23 133.4(6) . . ?
C22 C18 Th1 69.6(3) . . ?
C19 C18 Th1 77.3(3) . . ?
C23 C18 Th1 122.4(4) . . ?
C20 C19 C18 106.4(5) . . ?
C20 C19 C27 118.7(5) . . ?
C18 C19 C27 131.2(6) . . ?
C20 C19 Th1 72.2(3) . . ?
C18 C19 Th1 74.6(3) . . ?
C27 C19 Th1 134.8(4) . . ?
C19 C20 C21 113.2(6) . . ?
C19 C20 Th1 80.5(3) . . ?
C21 C20 Th1 74.6(3) . . ?
C19 C20 H20 123.4 . . ?
C21 C20 H20 123.4 . . ?
Th1 C20 H20 113.0 . . ?
C20 C21 C22 103.4(6) . . ?
C20 C21 C31 127.7(6) . . ?
C22 C21 C31 128.9(5) . . ?
C20 C21 Th1 77.0(3) . . ?
C22 C21 Th1 73.3(3) . . ?
C31 C21 Th1 114.2(4) . . ?
C21 C22 C18 111.5(5) . . ?
C21 C22 Th1 77.8(3) . . ?
C18 C22 Th1 81.7(3) . . ?
C21 C22 H22 124.2 . . ?
C18 C22 H22 124.2 . . ?
Th1 C22 H22 108.4 . . ?
C18 C23 C25 109.8(5) . . ?
C18 C23 C24 110.3(6) . . ?
C25 C23 C24 106.5(5) . . ?
C18 C23 C26 114.4(5) . . ?
C25 C23 C26 107.8(6) . . ?
C24 C23 C26 107.7(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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 108.4(5) . . ?
C28 C27 C30 105.4(5) . . ?
C29 C27 C30 107.7(5) . . ?
C28 C27 C19 119.1(5) . . ?
C29 C27 C19 105.9(5) . . ?
C30 C27 C19 109.9(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 C32 107.3(5) . . ?
C21 C31 C34 112.0(6) . . ?
C32 C31 C34 110.4(5) . . ?
C21 C31 C33 110.3(5) . . ?
C32 C31 C33 109.5(5) . . ?
C34 C31 C33 107.2(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 C37 105.8(5) . . ?
O1 C36 C35 109.7(5) . . ?
C37 C36 C35 111.8(5) . . ?
O1 C36 C39 109.0(4) . . ?
C37 C36 C39 110.9(5) . . ?
C35 C36 C39 109.6(5) . . ?
C38 C37 C36 121.7(5) . . ?
C38 C37 C45 122.2(6) . . ?
C36 C37 C45 116.0(5) . . ?
C37 C38 C51 115.8(5) . . ?
C37 C38 Th1 109.8(4) . . ?
C51 C38 Th1 134.0(4) . . ?
C44 C39 C40 118.3(6) . . ?
C44 C39 C36 122.4(6) . . ?
C40 C39 C36 119.3(6) . . ?
C39 C40 C41 120.5(7) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.9(6) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.6(7) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C39 120.8(7) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C50 C45 C46 117.8(5) . . ?
C50 C45 C37 123.6(5) . . ?
C46 C45 C37 118.5(5) . . ?
C47 C46 C45 121.5(6) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C48 C47 C46 119.9(5) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 120.0(5) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 119.8(6) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C45 121.0(5) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?
C56 C51 C52 116.3(6) . . ?
C56 C51 C38 121.0(5) . . ?
C52 C51 C38 122.6(5) . . ?
C53 C52 C51 122.0(6) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C54 C53 C52 120.0(6) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.6(7) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.1(6) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 122.0(6) . . ?
C55 C56 H56 119.0 . . ?
C51 C56 H56 119.0 . . ?
C36 O1 Th1 134.6(4) . . ?
O1 Th1 C38 66.82(18) . . ?
O1 Th1 C22 104.08(17) . . ?
C38 Th1 C22 83.05(17) . . ?
O1 Th1 C3 82.41(16) . . ?
C38 Th1 C3 96.99(17) . . ?
C22 Th1 C3 172.8(2) . . ?
O1 Th1 C4 82.82(17) . . ?
C38 Th1 C4 122.87(17) . . ?
C22 Th1 C4 153.17(17) . . ?
C3 Th1 C4 29.23(17) . . ?
O1 Th1 C21 132.99(17) . . ?
C38 Th1 C21 97.31(16) . . ?
C22 Th1 C21 28.96(18) . . ?
C3 Th1 C21 144.58(19) . . ?
C4 Th1 C21 136.38(17) . . ?
O1 Th1 C5 110.54(16) . . ?
C38 Th1 C5 141.89(17) . . ?
C22 Th1 C5 131.32(16) . . ?
C3 Th1 C5 46.68(16) . . ?
C4 Th1 C5 28.93(17) . . ?
C21 Th1 C5 108.02(16) . . ?
O1 Th1 C20 133.44(17) . . ?
C38 Th1 C20 125.16(16) . . ?
C22 Th1 C20 45.85(17) . . ?
C3 Th1 C20 131.03(17) . . ?
C4 Th1 C20 111.07(16) . . ?
C21 Th1 C20 28.39(15) . . ?
C5 Th1 C20 85.53(16) . . ?
O1 Th1 C18 90.02(16) . . ?
C38 Th1 C18 100.30(16) . . ?
C22 Th1 C18 28.68(17) . . ?
C3 Th1 C18 156.61(18) . . ?
C4 Th1 C18 127.97(17) . . ?
C21 Th1 C18 47.78(19) . . ?
C5 Th1 C18 117.82(16) . . ?
C20 Th1 C18 45.71(17) . . ?
O1 Th1 C19 106.80(17) . . ?
C38 Th1 C19 127.38(16) . . ?
C22 Th1 C19 46.39(16) . . ?
C3 Th1 C19 135.08(16) . . ?
C4 Th1 C19 106.79(16) . . ?
C21 Th1 C19 47.03(18) . . ?
C5 Th1 C19 90.46(16) . . ?
C20 Th1 C19 27.27(18) . . ?
C18 Th1 C19 28.11(15) . . ?
O1 Th1 C2 108.76(15) . . ?
C38 Th1 C2 97.29(17) . . ?
C22 Th1 C2 144.36(19) . . ?
C3 Th1 C2 28.49(17) . . ?
C4 Th1 C2 47.57(18) . . ?
C21 Th1 C2 117.25(18) . . ?
C5 Th1 C2 45.89(17) . . ?
C20 Th1 C2 112.97(17) . . ?
C18 Th1 C2 158.22(15) . . ?
C19 Th1 C2 131.11(16) . . ?
O1 Th1 C1 127.14(15) . . ?
C38 Th1 C1 121.85(18) . . ?
C22 Th1 C1 128.04(17) . . ?
C3 Th1 C1 46.20(16) . . ?
C4 Th1 C1 47.14(18) . . ?
C21 Th1 C1 99.22(17) . . ?
C5 Th1 C1 27.73(17) . . ?
C20 Th1 C1 87.29(17) . . ?
C18 Th1 C1 131.03(16) . . ?
C19 Th1 C1 103.68(16) . . ?
C2 Th1 C1 27.45(14) . . ?

_refine_diff_density_max         1.784
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.204

_shelxl_version_number           2014-3

