#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:05:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178801 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/55/4105599.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4105599
loop_
_publ_author_name
'Volker Lorenz'
'Benjamin M. Schmiege'
'Cristian G. Hrib'
'Joseph W. Ziller'
'Anja Edelmann'
'Steffen Blaurock'
'William J. Evans'
'Frank T. Edelmann'
_publ_section_title
;
 Unprecedented Bending and Rearrangement of f-Element Sandwich Complexes
 Induced by Superbulky Cyclooctatetraenide Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1257
_journal_page_last               1259
_journal_paper_doi               10.1021/ja109604t
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C102 H88 Si4 U'
_chemical_formula_weight         1664.11
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_audit_update_record
;
2010-12-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5490(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6569(8)
_cell_length_b                   25.6459(17)
_cell_length_c                   26.8855(17)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.20
_cell_volume                     8012.1(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44852
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  0.8546
_exptl_absorpt_correction_T_min  0.4991
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       plate
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         9417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0262P)²+13.0364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                8007
_reflns_number_total             9417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109604t_si_006.cif
_cod_data_source_block           bms14
_cod_database_code               4105599
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.112345(6) 0.2500 0.01874(5) Uani 1 2 d S . .
Si1 Si 0.20818(6) 0.23886(3) 0.32064(3) 0.02307(16) Uani 1 1 d . A .
Si2 Si 0.20735(6) 0.03972(3) 0.14423(3) 0.02103(15) Uani 1 1 d . B .
C1 C 0.1733(2) 0.17354(11) 0.29132(9) 0.0216(6) Uani 1 1 d . . .
C2 C 0.18952(19) 0.16904(11) 0.23986(9) 0.0213(5) Uani 1 1 d . . .
H2 H 0.2027 0.2020 0.2253 0.026 Uiso 1 1 calc R . .
C3 C 0.1913(2) 0.12849(11) 0.20458(10) 0.0220(6) Uani 1 1 d . . .
H3 H 0.2052 0.1414 0.1725 0.026 Uiso 1 1 calc R . .
C4 C 0.17782(19) 0.07313(11) 0.20427(9) 0.0206(5) Uani 1 1 d . . .
C5 C 0.1549(2) 0.03768(11) 0.24274(10) 0.0222(6) Uani 1 1 d . . .
H5 H 0.1503 0.0028 0.2309 0.027 Uiso 1 1 calc R . .
C6 C 0.1370(2) 0.04075(11) 0.29397(10) 0.0236(6) Uani 1 1 d . . .
H6 H 0.1217 0.0077 0.3079 0.028 Uiso 1 1 calc R . .
C7 C 0.1366(2) 0.08105(11) 0.32925(10) 0.0245(6) Uani 1 1 d . . .
H7 H 0.1235 0.0686 0.3616 0.029 Uiso 1 1 calc R . .
C8 C 0.1509(2) 0.13531(12) 0.32806(10) 0.0243(6) Uani 1 1 d . . .
H8 H 0.1439 0.1506 0.3598 0.029 Uiso 1 1 calc R . .
C9 C 0.2274(3) 0.29182(12) 0.27406(11) 0.0337(7) Uani 1 1 d . . .
C15 C 0.3539(2) 0.23062(13) 0.35531(12) 0.0362(8) Uani 1 1 d . . .
C21 C 0.0945(2) 0.26084(11) 0.36138(10) 0.0260(6) Uani 1 1 d . . .
C27 C 0.1062(3) -0.01570(14) 0.12909(11) 0.0390(8) Uani 1 1 d . . .
C10 C 0.158(2) 0.3301(8) 0.2658(8) 0.029(4) Uani 0.50 1 d P A 1
H10A H 0.0937 0.3312 0.2854 0.035 Uiso 0.50 1 calc PR A 1
C11 C 0.1658(7) 0.3702(3) 0.2316(3) 0.0394(19) Uiso 0.50 1 d P A 1
H11A H 0.1117 0.3980 0.2298 0.047 Uiso 0.50 1 calc PR A 1
C12 C 0.2508(11) 0.3689(6) 0.2013(5) 0.052(3) Uani 0.50 1 d P A 1
H12A H 0.2624 0.3967 0.1789 0.063 Uiso 0.50 1 calc PR A 1
C13 C 0.3194(8) 0.3268(4) 0.2034(4) 0.051(2) Uani 0.50 1 d P A 1
H13A H 0.3778 0.3238 0.1808 0.062 Uiso 0.50 1 calc PR A 1
C14 C 0.3063(11) 0.2872(7) 0.2380(6) 0.037(3) Uani 0.50 1 d P A 1
H14A H 0.3520 0.2566 0.2371 0.045 Uiso 0.50 1 calc PR A 1
C16 C 0.4187(6) 0.1931(3) 0.3545(3) 0.0257(14) Uani 0.50 1 d P A 1
H16A H 0.3927 0.1635 0.3355 0.031 Uiso 0.50 1 calc PR A 1
C17 C 0.5284(6) 0.1907(3) 0.3797(3) 0.0312(14) Uani 0.50 1 d P A 1
H17A H 0.5771 0.1617 0.3753 0.037 Uiso 0.50 1 calc PR A 1
C18 C 0.5646(8) 0.2304(4) 0.4106(4) 0.033(2) Uani 0.50 1 d P A 1
H18A H 0.6378 0.2281 0.4287 0.040 Uiso 0.50 1 calc PR A 1
C19 C 0.4973(6) 0.2741(3) 0.4163(2) 0.0315(15) Uani 0.50 1 d P A 1
H19A H 0.5244 0.3017 0.4376 0.038 Uiso 0.50 1 calc PR A 1
C20 C 0.3894(5) 0.2769(3) 0.3903(2) 0.0251(13) Uani 0.50 1 d P A 1
H20A H 0.3398 0.3059 0.3938 0.030 Uiso 0.50 1 calc PR A 1
C22 C 0.0987(5) 0.2758(2) 0.4124(2) 0.0280(12) Uani 0.50 1 d P A 1
H22A H 0.1715 0.2747 0.4309 0.034 Uiso 0.50 1 calc PR A 1
C23 C 0.0045(7) 0.2920(3) 0.4375(3) 0.0359(15) Uani 0.50 1 d P A 1
H23A H 0.0136 0.3012 0.4718 0.043 Uiso 0.50 1 calc PR A 1
C24 C -0.1036(13) 0.2945(9) 0.4109(8) 0.043(3) Uani 0.50 1 d P A 1
H24A H -0.1675 0.3072 0.4271 0.051 Uiso 0.50 1 calc PR A 1
C25 C -0.1194(7) 0.2794(4) 0.3632(3) 0.046(2) Uani 0.50 1 d P A 1
H25A H -0.1940 0.2798 0.3462 0.055 Uiso 0.50 1 calc PR A 1
C26 C -0.0264(5) 0.2633(3) 0.3393(3) 0.0321(15) Uani 0.50 1 d P A 1
H26A H -0.0404 0.2526 0.3055 0.039 Uiso 0.50 1 calc PR A 1
C28 C 0.1437(6) -0.0694(3) 0.1536(3) 0.0203(14) Uani 0.50 1 d P B 1
H28A H 0.2121 -0.0717 0.1752 0.024 Uiso 0.50 1 calc PR B 1
C29 C 0.0765(6) -0.1135(3) 0.1437(2) 0.0295(13) Uani 0.50 1 d P B 1
H29A H 0.0966 -0.1457 0.1595 0.035 Uiso 0.50 1 calc PR B 1
C30 C -0.0208(7) -0.1099(3) 0.1101(3) 0.0313(14) Uani 0.50 1 d P B 1
H30A H -0.0672 -0.1398 0.1030 0.038 Uiso 0.50 1 calc PR B 1
C31 C -0.0499(7) -0.0636(4) 0.0873(3) 0.0273(17) Uani 0.50 1 d P B 1
H31A H -0.1170 -0.0612 0.0650 0.033 Uiso 0.50 1 calc PR B 1
C32 C 0.0199(10) -0.0196(3) 0.0972(4) 0.0220(19) Uani 0.50 1 d P B 1
H32A H 0.0005 0.0107 0.0780 0.026 Uiso 0.50 1 calc PR B 1
C33 C 0.2020(2) 0.08663(11) 0.09036(10) 0.0235(6) Uani 1 1 d . . .
C34 C 0.2918(2) 0.08803(11) 0.05916(10) 0.0260(6) Uani 1 1 d . B .
H34A H 0.3558 0.0654 0.0659 0.031 Uiso 1 1 calc R . .
C35 C 0.2906(3) 0.12138(12) 0.01871(11) 0.0360(7) Uani 1 1 d . . .
H35A H 0.3526 0.1212 -0.0022 0.043 Uiso 1 1 calc R B .
C36 C 0.1994(3) 0.15491(14) 0.00874(12) 0.0446(8) Uani 1 1 d . B .
H36A H 0.1982 0.1778 -0.0191 0.053 Uiso 1 1 calc R . .
C37 C 0.1102(3) 0.15507(16) 0.03918(12) 0.0530(10) Uani 1 1 d . . .
H37A H 0.0480 0.1787 0.0328 0.064 Uiso 1 1 calc R B .
C38 C 0.1105(3) 0.12114(14) 0.07905(12) 0.0413(8) Uani 1 1 d . B .
H38A H 0.0473 0.1212 0.0993 0.050 Uiso 1 1 calc R . .
C39 C 0.3584(2) 0.01411(12) 0.15300(10) 0.0299(6) Uani 1 1 d . . .
C40 C 0.3940(3) -0.03070(14) 0.12962(13) 0.0478(9) Uani 1 1 d . B .
H40A H 0.3400 -0.0516 0.1102 0.057 Uiso 1 1 calc R . .
C41 C 0.5131(4) -0.04499(17) 0.13516(17) 0.0690(14) Uani 1 1 d . . .
H41A H 0.5378 -0.0765 0.1208 0.083 Uiso 1 1 calc R B .
C42 C 0.5914(4) -0.0134(2) 0.16100(17) 0.0800(16) Uani 1 1 d . B .
H42A H 0.6708 -0.0221 0.1627 0.096 Uiso 1 1 calc R . .
C43 C 0.5578(3) 0.0297(2) 0.18399(15) 0.0762(15) Uani 1 1 d . . .
H43A H 0.6128 0.0509 0.2024 0.091 Uiso 1 1 calc R B .
C44 C 0.4425(2) 0.04296(16) 0.18065(12) 0.0476(9) Uani 1 1 d . B .
H44A H 0.4195 0.0730 0.1980 0.057 Uiso 1 1 calc R . .
C45 C 0.3229(5) 0.0653(3) 0.4815(2) 0.0353(14) Uani 0.50 1 d P C 1
C46 C 0.2215(9) 0.0637(4) 0.5051(4) 0.042(3) Uani 0.50 1 d P C 1
H46A H 0.1969 0.0318 0.5188 0.050 Uiso 0.50 1 calc PR C 1
C47 C 0.1564(7) 0.1080(4) 0.5088(3) 0.047(2) Uani 0.50 1 d P C 1
H47A H 0.0876 0.1065 0.5255 0.056 Uiso 0.50 1 calc PR C 1
C48 C 0.1885(6) 0.1542(3) 0.4890(3) 0.0383(16) Uani 0.50 1 d P C 1
H48A H 0.1428 0.1845 0.4919 0.046 Uiso 0.50 1 calc PR C 1
C49 C 0.2877(5) 0.1562(3) 0.4649(2) 0.0360(15) Uani 0.50 1 d P C 1
H49A H 0.3118 0.1879 0.4507 0.043 Uiso 0.50 1 calc PR C 1
C50 C 0.3528(16) 0.1106(9) 0.4614(5) 0.038(3) Uani 0.50 1 d P C 1
H50A H 0.4209 0.1119 0.4442 0.046 Uiso 0.50 1 calc PR C 1
C51 C 0.3961(7) 0.0176(3) 0.4789(3) 0.056(2) Uani 0.50 1 d P C 1
H51A H 0.3473 -0.0125 0.4695 0.084 Uiso 0.50 1 calc PR C 1
H51B H 0.4371 0.0113 0.5116 0.084 Uiso 0.50 1 calc PR C 1
H51C H 0.4519 0.0228 0.4539 0.084 Uiso 0.50 1 calc PR C 1
C45B C 0.2535(6) 0.1265(2) 0.4767(2) 0.0278(13) Uani 0.50 1 d P D 2
C46B C 0.1969(8) 0.0869(4) 0.5017(3) 0.029(2) Uani 0.50 1 d P D 2
H46B H 0.1398 0.0960 0.5235 0.035 Uiso 0.50 1 calc PR D 2
C47B C 0.2234(7) 0.0355(3) 0.4950(3) 0.0368(18) Uani 0.50 1 d P D 2
H47B H 0.1845 0.0092 0.5121 0.044 Uiso 0.50 1 calc PR D 2
C48B C 0.3067(5) 0.0215(3) 0.4632(3) 0.0374(15) Uani 0.50 1 d P D 2
H48B H 0.3241 -0.0142 0.4581 0.045 Uiso 0.50 1 calc PR D 2
C49B C 0.3641(5) 0.0601(3) 0.4392(2) 0.0351(14) Uani 0.50 1 d P D 2
H49B H 0.4218 0.0508 0.4178 0.042 Uiso 0.50 1 calc PR D 2
C50B C 0.3382(15) 0.1130(8) 0.4460(5) 0.028(2) Uani 0.50 1 d P D 2
H50B H 0.3787 0.1392 0.4297 0.034 Uiso 0.50 1 calc PR D 2
C51B C 0.2240(7) 0.1828(3) 0.4833(3) 0.0381(16) Uani 0.50 1 d P D 2
H51D H 0.2945 0.2026 0.4924 0.057 Uiso 0.50 1 calc PR D 2
H51E H 0.1713 0.1862 0.5097 0.057 Uiso 0.50 1 calc PR D 2
H51F H 0.1870 0.1965 0.4520 0.057 Uiso 0.50 1 calc PR D 2
C10B C 0.155(2) 0.3411(8) 0.2745(8) 0.032(4) Uani 0.50 1 d P A 2
H10B H 0.0913 0.3439 0.2940 0.039 Uiso 0.50 1 calc PR A 2
C11B C 0.1886(7) 0.3819(4) 0.2445(3) 0.048(2) Uiso 0.50 1 d P A 2
H11B H 0.1430 0.4126 0.2415 0.058 Uiso 0.50 1 calc PR A 2
C12B C 0.2912(12) 0.3782(6) 0.2179(5) 0.060(3) Uani 0.50 1 d P A 2
H12B H 0.3106 0.4065 0.1974 0.072 Uiso 0.50 1 calc PR A 2
C13B C 0.3643(8) 0.3337(5) 0.2214(4) 0.051(3) Uani 0.50 1 d P A 2
H13B H 0.4312 0.3319 0.2034 0.062 Uiso 0.50 1 calc PR A 2
C14B C 0.3351(11) 0.2937(6) 0.2513(5) 0.034(3) Uani 0.50 1 d P A 2
H14B H 0.3881 0.2659 0.2575 0.041 Uiso 0.50 1 calc PR A 2
C16B C 0.4358(6) 0.1921(3) 0.3294(3) 0.0368(18) Uani 0.50 1 d P A 2
H16B H 0.4088 0.1731 0.3005 0.044 Uiso 0.50 1 calc PR A 2
C17B C 0.5487(6) 0.1865(3) 0.3498(4) 0.050(2) Uani 0.50 1 d P A 2
H17B H 0.5997 0.1642 0.3339 0.060 Uiso 0.50 1 calc PR A 2
C18B C 0.5875(7) 0.2124(4) 0.3924(4) 0.042(2) Uani 0.50 1 d P A 2
H18B H 0.6651 0.2086 0.4056 0.050 Uiso 0.50 1 calc PR A 2
C19B C 0.5149(9) 0.2434(4) 0.4155(3) 0.039(2) Uani 0.50 1 d P A 2
H19B H 0.5408 0.2610 0.4454 0.047 Uiso 0.50 1 calc PR A 2
C20B C 0.4004(6) 0.2498(3) 0.3951(3) 0.0305(16) Uani 0.50 1 d P A 2
H20B H 0.3526 0.2711 0.4136 0.037 Uiso 0.50 1 calc PR A 2
C22B C 0.1241(5) 0.3055(2) 0.3898(2) 0.0274(12) Uani 0.50 1 d P A 2
H22B H 0.1982 0.3210 0.3900 0.033 Uiso 0.50 1 calc PR A 2
C23B C 0.0398(5) 0.3257(3) 0.4174(2) 0.0369(15) Uani 0.50 1 d P A 2
H23B H 0.0559 0.3557 0.4375 0.044 Uiso 0.50 1 calc PR A 2
C24B C -0.0684(12) 0.3028(9) 0.4164(7) 0.050(4) Uani 0.50 1 d P A 2
H24B H -0.1251 0.3160 0.4366 0.060 Uiso 0.50 1 calc PR A 2
C25B C -0.0919(7) 0.2606(4) 0.3856(4) 0.051(2) Uani 0.50 1 d P A 2
H25B H -0.1672 0.2462 0.3824 0.061 Uiso 0.50 1 calc PR A 2
C26B C -0.0054(6) 0.2387(3) 0.3590(3) 0.0357(16) Uani 0.50 1 d P A 2
H26B H -0.0199 0.2082 0.3395 0.043 Uiso 0.50 1 calc PR A 2
C28B C 0.0985(7) -0.0573(3) 0.1513(3) 0.034(2) Uani 0.50 1 d P B 2
H28B H 0.1535 -0.0636 0.1786 0.041 Uiso 0.50 1 calc PR B 2
C29B C 0.0165(8) -0.0959(3) 0.1402(4) 0.046(2) Uani 0.50 1 d P B 2
H29B H 0.0218 -0.1284 0.1572 0.055 Uiso 0.50 1 calc PR B 2
C30B C -0.0712(8) -0.0868(4) 0.1049(4) 0.047(2) Uani 0.50 1 d P B 2
H30B H -0.1291 -0.1124 0.0980 0.056 Uiso 0.50 1 calc PR B 2
C31B C -0.0762(8) -0.0402(4) 0.0792(4) 0.041(2) Uani 0.50 1 d P B 2
H31B H -0.1363 -0.0346 0.0537 0.049 Uiso 0.50 1 calc PR B 2
C32B C 0.0042(10) -0.0018(4) 0.0896(5) 0.027(2) Uani 0.50 1 d P B 2
H32B H -0.0016 0.0314 0.0738 0.033 Uiso 0.50 1 calc PR B 2
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'
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
Cnt U Cnt 168.7 . 2
C5 U1 C5 87.44(11) . 2
C5 U1 C6 30.89(8) . .
C5 U1 C6 81.75(8) 2 .
C5 U1 C6 81.75(8) . 2
C5 U1 C6 30.89(8) 2 2
C6 U1 C6 92.27(12) . 2
C5 U1 C3 138.39(8) . 2
C5 U1 C3 58.49(8) 2 2
C6 U1 C3 113.64(8) . 2
C6 U1 C3 79.33(8) 2 2
C5 U1 C3 58.50(8) . .
C5 U1 C3 138.39(8) 2 .
C6 U1 C3 79.33(8) . .
C6 U1 C3 113.64(8) 2 .
C3 U1 C3 162.08(12) 2 .
C5 U1 C2 79.18(8) . .
C5 U1 C2 166.61(8) 2 .
C6 U1 C2 87.05(8) . .
C6 U1 C2 143.54(8) 2 .
C3 U1 C2 133.74(8) 2 .
C3 U1 C2 30.62(8) . .
C5 U1 C2 166.61(8) . 2
C5 U1 C2 79.18(8) 2 2
C6 U1 C2 143.54(8) . 2
C6 U1 C2 87.05(8) 2 2
C3 U1 C2 30.62(8) 2 2
C3 U1 C2 133.74(8) . 2
C2 U1 C2 114.20(11) . 2
C5 U1 C7 95.19(8) . 2
C5 U1 C7 58.45(8) 2 2
C6 U1 C7 116.51(9) . 2
C6 U1 C7 30.52(8) 2 2
C3 U1 C7 86.83(8) 2 2
C3 U1 C7 98.55(8) . 2
C2 U1 C7 121.66(8) . 2
C2 U1 C7 78.49(8) 2 2
C5 U1 C7 58.45(8) . .
C5 U1 C7 95.18(8) 2 .
C6 U1 C7 30.52(8) . .
C6 U1 C7 116.51(9) 2 .
C3 U1 C7 98.55(8) 2 .
C3 U1 C7 86.83(8) . .
C2 U1 C7 78.49(8) . .
C2 U1 C7 121.66(8) 2 .
C7 U1 C7 145.14(12) 2 .
C5 U1 C4 108.54(8) . 2
C5 U1 C4 30.81(8) 2 2
C6 U1 C4 89.78(8) . 2
C6 U1 C4 59.02(8) 2 2
C3 U1 C4 30.99(8) 2 2
C3 U1 C4 166.87(8) . 2
C2 U1 C4 157.30(8) . 2
C2 U1 C4 58.93(8) 2 2
C7 U1 C4 79.65(8) 2 2
C7 U1 C4 87.45(8) . 2
C5 U1 C4 30.81(8) . .
C5 U1 C4 108.55(8) 2 .
C6 U1 C4 59.02(8) . .
C6 U1 C4 89.78(8) 2 .
C3 U1 C4 166.87(8) 2 .
C3 U1 C4 30.99(8) . .
C2 U1 C4 58.93(8) . .
C2 U1 C4 157.30(8) 2 .
C7 U1 C4 87.45(8) 2 .
C7 U1 C4 79.65(8) . .
C4 U1 C4 136.05(11) 2 .
C5 U1 C8 120.48(8) . 2
C5 U1 C8 78.98(8) 2 2
C6 U1 C8 146.33(9) . 2
C6 U1 C8 58.05(9) 2 2
C3 U1 C8 78.70(8) 2 2
C3 U1 C8 97.34(8) . 2
C2 U1 C8 107.16(8) . 2
C2 U1 C8 57.82(8) 2 2
C7 U1 C8 30.25(8) 2 2
C7 U1 C8 174.16(9) . 2
C4 U1 C8 87.62(8) 2 2
C4 U1 C8 101.83(8) . 2
C5 U1 C8 78.98(8) . .
C5 U1 C8 120.47(8) 2 .
C6 U1 C8 58.05(9) . .
C6 U1 C8 146.33(9) 2 .
C3 U1 C8 97.34(8) 2 .
C3 U1 C8 78.71(8) . .
C2 U1 C8 57.82(8) . .
C2 U1 C8 107.16(8) 2 .
C7 U1 C8 174.16(9) 2 .
C7 U1 C8 30.25(8) . .
C4 U1 C8 101.83(8) 2 .
C4 U1 C8 87.63(8) . .
C8 U1 C8 154.74(13) 2 .
C5 U1 C1 87.65(8) . .
C5 U1 C1 150.91(8) 2 .
C6 U1 C1 79.40(8) . .
C6 U1 C1 169.24(7) 2 .
C3 U1 C1 110.16(8) 2 .
C3 U1 C1 58.39(8) . .
C2 U1 C1 30.38(8) . .
C2 U1 C1 103.69(8) 2 .
C7 U1 C1 150.62(8) 2 .
C7 U1 C1 58.25(8) . .
C4 U1 C1 127.07(7) 2 .
C4 U1 C1 80.12(8) . .
C8 U1 C1 127.50(8) 2 .
C8 U1 C1 30.60(8) . .
C5 U1 C1 150.91(8) . 2
C5 U1 C1 87.65(8) 2 2
C6 U1 C1 169.25(7) . 2
C6 U1 C1 79.40(8) 2 2
C3 U1 C1 58.39(8) 2 2
C3 U1 C1 110.16(8) . 2
C2 U1 C1 103.69(8) . 2
C2 U1 C1 30.38(8) 2 2
C7 U1 C1 58.25(8) 2 2
C7 U1 C1 150.62(8) . 2
C4 U1 C1 80.12(8) 2 2
C4 U1 C1 127.07(7) . 2
C8 U1 C1 30.60(8) 2 2
C8 U1 C1 127.50(8) . 2
C1 U1 C1 109.63(11) . 2
C21 Si1 C9 107.51(13) . .
C21 Si1 C1 111.93(12) . .
C9 Si1 C1 113.49(13) . .
C21 Si1 C15 113.39(14) . .
C9 Si1 C15 105.13(13) . .
C1 Si1 C15 105.31(13) . .
C27 Si2 C39 109.28(15) . .
C27 Si2 C33 109.67(14) . .
C39 Si2 C33 107.11(12) . .
C27 Si2 C4 112.18(12) . .
C39 Si2 C4 106.57(12) . .
C33 Si2 C4 111.83(12) . .
C2 C1 C8 131.7(3) . .
C2 C1 Si1 116.1(2) . .
C8 C1 Si1 111.47(19) . .
C2 C1 U1 72.96(14) . .
C8 C1 U1 73.55(14) . .
Si1 C1 U1 144.33(12) . .
C3 C2 C1 136.8(3) . .
C3 C2 U1 73.99(14) . .
C1 C2 U1 76.66(14) . .
C2 C3 C4 136.9(2) . .
C2 C3 U1 75.39(14) . .
C4 C3 U1 75.63(14) . .
C5 C4 C3 131.3(2) . .
C5 C4 Si2 113.0(2) . .
C3 C4 Si2 115.44(18) . .
C5 C4 U1 73.10(14) . .
C3 C4 U1 73.39(14) . .
Si2 C4 U1 139.67(12) . .
C6 C5 C4 136.6(3) . .
C6 C5 U1 74.57(15) . .
C4 C5 U1 76.08(15) . .
C7 C6 C5 135.2(3) . .
C7 C6 U1 75.92(15) . .
C5 C6 U1 74.54(15) . .
C8 C7 C6 135.1(3) . .
C8 C7 U1 75.45(15) . .
C6 C7 U1 73.56(14) . .
C7 C8 C1 136.4(3) . .
C7 C8 U1 74.30(15) . .
C1 C8 U1 75.85(14) . .
C10 C9 C14 112.8(12) . .
C10 C9 C14B 117.4(12) . .
C14 C9 C14B 20.2(6) . .
C10 C9 C10B 11.6(17) . .
C14 C9 C10B 118.2(12) . .
C14B C9 C10B 118.5(12) . .
C10 C9 Si1 124.3(10) . .
C14 C9 Si1 121.6(7) . .
C14B C9 Si1 117.6(6) . .
C10B C9 Si1 120.2(9) . .
C16 C15 C20B 95.6(5) . .
C16 C15 C20 118.6(5) . .
C20B C15 C20 27.1(3) . .
C16 C15 C16B 26.1(4) . .
C20B C15 C16B 112.7(5) . .
C20 C15 C16B 127.4(4) . .
C16 C15 Si1 127.7(4) . .
C20B C15 Si1 133.3(4) . .
C20 C15 Si1 113.6(3) . .
C16B C15 Si1 114.0(3) . .
C26B C21 C22B 124.5(4) . .
C26B C21 C22 97.4(4) . .
C22B C21 C22 42.8(3) . .
C26B C21 C26 34.5(4) . .
C22B C21 C26 111.5(4) . .
C22 C21 C26 109.4(4) . .
C26B C21 Si1 121.1(4) . .
C22B C21 Si1 114.1(3) . .
C22 C21 Si1 132.4(3) . .
C26 C21 Si1 118.2(3) . .
C28B C27 C32 100.0(6) . .
C28B C27 C32B 116.4(6) . .
C32 C27 C32B 17.7(6) . .
C28B C27 C28 20.9(4) . .
C32 C27 C28 113.0(5) . .
C32B C27 C28 130.7(5) . .
C28B C27 Si2 128.5(5) . .
C32 C27 Si2 131.1(5) . .
C32B C27 Si2 113.9(4) . .
C28 C27 Si2 115.1(3) . .
C9 C10 C11 127.6(16) . .
C12 C11 C10 118.5(12) . .
C11 C12 C13 117.7(11) . .
C12 C13 C14 121.1(12) . .
C9 C14 C13 121.1(13) . .
C15 C16 C17 124.4(7) . .
C18 C17 C16 119.4(7) . .
C17 C18 C19 121.5(8) . .
C18 C19 C20 119.1(8) . .
C19 C20 C15 116.8(6) . .
C23 C22 C21 125.4(5) . .
C22 C23 C24 118.5(10) . .
C25 C24 C23 121.7(15) . .
C24 C25 C26 119.0(10) . .
C25 C26 C21 126.0(6) . .
C29 C28 C27 119.9(6) . .
C28 C29 C30 119.1(7) . .
C31 C30 C29 120.5(7) . .
C30 C31 C32 119.6(7) . .
C27 C32 C31 127.3(7) . .
C34 C33 C38 116.7(3) . .
C34 C33 Si2 120.0(2) . .
C38 C33 Si2 123.4(2) . .
C35 C34 C33 121.9(3) . .
C36 C35 C34 119.9(3) . .
C37 C36 C35 119.7(3) . .
C36 C37 C38 120.4(3) . .
C37 C38 C33 121.5(3) . .
C40 C39 C44 117.2(3) . .
C40 C39 Si2 122.9(3) . .
C44 C39 Si2 119.6(2) . .
C39 C40 C41 119.1(4) . .
C42 C41 C40 120.2(4) . .
C43 C42 C41 121.0(4) . .
C42 C43 C44 119.4(4) . .
C43 C44 C39 122.9(4) . .
C50 C45 C46 118.0(11) . .
C50 C45 C51 121.5(11) . .
C46 C45 C51 120.5(7) . .
C47 C46 C45 120.3(9) . .
C48 C47 C46 121.3(8) . .
C47 C48 C49 119.1(8) . .
C48 C49 C50 118.7(11) . .
C45 C50 C49 122.6(15) . .
C50B C45B C46B 119.3(10) . .
C50B C45B C51B 119.6(10) . .
C46B C45B C51B 121.2(7) . .
C47B C46B C45B 120.7(9) . .
C46B C47B C48B 120.3(9) . .
C49B C48B C47B 119.3(7) . .
C48B C49B C50B 120.9(9) . .
C45B C50B C49B 119.5(13) . .
C11B C10B C9 116.2(16) . .
C10B C11B C12B 121.0(12) . .
C13B C12B C11B 122.4(11) . .
C14B C13B C12B 117.7(12) . .
C13B C14B C9 123.0(13) . .
C17B C16B C15 118.6(7) . .
C18B C17B C16B 121.1(8) . .
C19B C18B C17B 119.6(8) . .
C18B C19B C20B 119.9(8) . .
C15 C20B C19B 127.9(7) . .
C23B C22B C21 116.3(5) . .
C22B C23B C24B 121.1(9) . .
C25B C24B C23B 118.8(12) . .
C24B C25B C26B 120.4(9) . .
C21 C26B C25B 118.8(7) . .
C27 C28B C29B 126.0(9) . .
C30B C29B C28B 119.5(8) . .
C29B C30B C31B 119.9(9) . .
C32B C31B C30B 121.2(10) . .
C31B C32B C27 116.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Cnt 1.938 .
U1 C5 2.649(3) .
U1 C5 2.649(3) 2
U1 C6 2.650(3) .
U1 C6 2.650(3) 2
U1 C3 2.659(2) 2
U1 C3 2.659(2) .
U1 C2 2.677(2) .
U1 C2 2.677(2) 2
U1 C7 2.680(2) 2
U1 C7 2.680(2) .
U1 C4 2.688(2) 2
U1 C4 2.688(2) .
U1 C8 2.694(2) 2
U1 C8 2.694(2) .
U1 C1 2.724(2) .
U1 C1 2.724(2) 2
Si1 C21 1.872(3) .
Si1 C9 1.873(3) .
Si1 C1 1.882(3) .
Si1 C15 1.884(3) .
Si2 C27 1.871(3) .
Si2 C39 1.876(3) .
Si2 C33 1.880(3) .
Si2 C4 1.883(3) .
C1 C2 1.416(4) .
C1 C8 1.430(4) .
C2 C3 1.409(4) .
C3 C4 1.428(4) .
C4 C5 1.418(4) .
C5 C6 1.411(4) .
C6 C7 1.403(4) .
C7 C8 1.402(4) .
C9 C10 1.28(2) .
C9 C14 1.392(18) .
C9 C14B 1.439(16) .
C9 C10B 1.52(2) .
C15 C16 1.225(8) .
C15 C20B 1.260(8) .
C15 C20 1.551(8) .
C15 C16B 1.573(8) .
C21 C26B 1.292(7) .
C21 C22B 1.405(6) .
C21 C22 1.421(6) .
C21 C26 1.487(7) .
C27 C28B 1.229(9) .
C27 C32 1.273(12) .
C27 C32B 1.572(11) .
C27 C28 1.574(8) .
C10 C11 1.39(3) .
C11 C12 1.333(16) .
C12 C13 1.342(19) .
C13 C14 1.39(2) .
C16 C17 1.401(10) .
C17 C18 1.360(13) .
C18 C19 1.382(11) .
C19 C20 1.392(9) .
C22 C23 1.396(8) .
C23 C24 1.400(15) .
C24 C25 1.34(2) .
C25 C26 1.366(11) .
C28 C29 1.390(10) .
C29 C30 1.396(10) .
C30 C31 1.366(11) .
C31 C32 1.404(15) .
C33 C34 1.393(3) .
C33 C38 1.400(4) .
C34 C35 1.383(4) .
C35 C36 1.377(4) .
C36 C37 1.373(5) .
C37 C38 1.380(5) .
C39 C40 1.389(4) .
C39 C44 1.395(5) .
C40 C41 1.433(5) .
C41 C42 1.369(7) .
C42 C43 1.339(7) .
C43 C44 1.383(4) .
C45 C50 1.34(2) .
C45 C46 1.386(11) .
C45 C51 1.496(10) .
C46 C47 1.375(12) .
C47 C48 1.361(12) .
C48 C49 1.371(9) .
C49 C50 1.40(2) .
C45B C50B 1.38(2) .
C45B C46B 1.410(12) .
C45B C51B 1.500(9) .
C46B C47B 1.370(11) .
C47B C48B 1.390(10) .
C48B C49B 1.384(9) .
C49B C50B 1.40(2) .
C10B C11B 1.40(3) .
C11B C12B 1.444(18) .
C12B C13B 1.42(2) .
C13B C14B 1.363(19) .
C16B C17B 1.393(10) .
C17B C18B 1.369(12) .
C18B C19B 1.348(12) .
C19B C20B 1.411(12) .
C22B C23B 1.379(8) .
C23B C24B 1.388(15) .
C24B C25B 1.38(2) .
C25B C26B 1.398(11) .
C28B C29B 1.393(13) .
C29B C30B 1.359(15) .
C30B C31B 1.380(12) .
C31B C32B 1.373(16) .
