#------------------------------------------------------------------------------
#$Date: 2017-03-04 13:51:35 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193334 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/71/4087115.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_4087115
loop_
_publ_author_name
'Zhang, Lei'
'Fang, Bo'
'Hou, Guohua'
'Zi, Guofu'
'Ding, Wanjian'
'Walter, Marc D.'
_publ_section_title
;
 Experimental and Computational Studies of a Uranium Metallacyclocumulene
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              898
_journal_paper_doi               10.1021/acs.organomet.6b00936
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C45 H75 O2 Si2 U'
_chemical_formula_sum            'C45 H75 O2 Si2 U'
_chemical_formula_weight         942.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.615(19)
_cell_angle_beta                 96.49(2)
_cell_angle_gamma                116.240(18)
_cell_formula_units_Z            2
_cell_length_a                   11.655(14)
_cell_length_b                   13.036(15)
_cell_length_c                   17.29(2)
_cell_measurement_reflns_used    5379
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.34
_cell_volume                     2246(5)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.1192
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12468
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.815
_exptl_absorpt_coefficient_mu    3.700
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.320
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         8054
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0861P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6977
_reflns_number_total             8054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00936_si_002.cif
_cod_data_source_block           compound13
_cod_database_code               4087115
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.525
_shelx_estimated_absorpt_t_max   0.709
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.0494(9) 0.4181(8) 0.6184(5) 0.026(2) Uani 1 1 d . .
C2 C 0.1483(9) 0.5175(8) 0.6011(6) 0.027(2) Uani 1 1 d . .
C3 C 0.2456(9) 0.4884(9) 0.5764(6) 0.029(2) Uani 1 1 d . .
C4 C 0.2007(10) 0.3666(9) 0.5717(6) 0.030(2) Uani 1 1 d . .
C5 C 0.0800(9) 0.3213(8) 0.5972(5) 0.025(2) Uani 1 1 d . .
C6 C -0.0759(9) 0.4049(10) 0.6392(7) 0.038(3) Uani 1 1 d . .
H6A H -0.1493 0.3303 0.6036 0.057 Uiso 1 1 calc R U
H6B H -0.0882 0.4723 0.6318 0.057 Uiso 1 1 calc R U
H6C H -0.0726 0.4035 0.6958 0.057 Uiso 1 1 calc R U
C7 C 0.1403(12) 0.6275(9) 0.5935(7) 0.043(3) Uani 1 1 d . .
H7A H 0.2292 0.6936 0.6024 0.064 Uiso 1 1 calc R U
H7B H 0.0963 0.6487 0.6340 0.064 Uiso 1 1 calc R U
H7C H 0.0902 0.6117 0.5390 0.064 Uiso 1 1 calc R U
C8 C 0.3670(12) 0.5674(12) 0.5510(8) 0.059(4) Uani 1 1 d . .
H8A H 0.3639 0.6399 0.5464 0.089 Uiso 1 1 calc R U
H8B H 0.3701 0.5246 0.4985 0.089 Uiso 1 1 calc R U
H8C H 0.4455 0.5890 0.5918 0.089 Uiso 1 1 calc R U
C9 C 0.2605(12) 0.2923(10) 0.5343(6) 0.042(3) Uani 1 1 d . .
H9A H 0.2662 0.2983 0.4791 0.063 Uiso 1 1 calc R U
H9B H 0.2054 0.2088 0.5324 0.063 Uiso 1 1 calc R U
H9C H 0.3488 0.3216 0.5672 0.063 Uiso 1 1 calc R U
C10 C -0.0142(10) 0.1954(9) 0.5915(6) 0.038(3) Uani 1 1 d . .
H10A H -0.0965 0.1698 0.5528 0.057 Uiso 1 1 calc R U
H10B H -0.0321 0.1899 0.6450 0.057 Uiso 1 1 calc R U
H10C H 0.0240 0.1440 0.5731 0.057 Uiso 1 1 calc R U
C11 C 0.2477(9) 0.6832(7) 0.8188(5) 0.0229(19) Uani 1 1 d . .
C12 C 0.3717(9) 0.7312(7) 0.7957(6) 0.025(2) Uani 1 1 d . .
C13 C 0.4572(8) 0.7028(7) 0.8392(5) 0.0205(19) Uani 1 1 d . .
C14 C 0.3897(8) 0.6392(7) 0.8911(5) 0.0196(18) Uani 1 1 d . .
C15 C 0.2624(8) 0.6266(7) 0.8818(6) 0.0202(19) Uani 1 1 d . .
C16 C 0.1360(10) 0.7098(8) 0.8018(6) 0.031(2) Uani 1 1 d . .
H16A H 0.1567 0.7652 0.7683 0.046 Uiso 1 1 calc R U
H16B H 0.1227 0.7460 0.8532 0.046 Uiso 1 1 calc R U
H16C H 0.0556 0.6357 0.7729 0.046 Uiso 1 1 calc R U
C17 C 0.4127(9) 0.8173(8) 0.7435(6) 0.026(2) Uani 1 1 d . .
H17A H 0.4948 0.8893 0.7732 0.038 Uiso 1 1 calc R U
H17B H 0.3437 0.8390 0.7309 0.038 Uiso 1 1 calc R U
H17C H 0.4260 0.7789 0.6930 0.038 Uiso 1 1 calc R U
C18 C 0.6019(8) 0.7576(7) 0.8400(6) 0.025(2) Uani 1 1 d . .
H18A H 0.6138 0.7597 0.7850 0.038 Uiso 1 1 calc R U
H18B H 0.6381 0.7098 0.8591 0.038 Uiso 1 1 calc R U
H18C H 0.6477 0.8389 0.8764 0.038 Uiso 1 1 calc R U
C19 C 0.4513(8) 0.5980(8) 0.9535(6) 0.0239(19) Uani 1 1 d . .
H19A H 0.4101 0.5969 0.9999 0.036 Uiso 1 1 calc R U
H19B H 0.5458 0.6531 0.9720 0.036 Uiso 1 1 calc R U
H19C H 0.4371 0.5177 0.9283 0.036 Uiso 1 1 calc R U
C20 C 0.1656(9) 0.5824(8) 0.9316(7) 0.030(2) Uani 1 1 d . .
H20A H 0.1747 0.5207 0.9518 0.044 Uiso 1 1 calc R U
H20B H 0.0765 0.5487 0.8984 0.044 Uiso 1 1 calc R U
H20C H 0.1814 0.6486 0.9776 0.044 Uiso 1 1 calc R U
C21 C 0.4995(7) 0.3763(6) 0.7301(5) 0.0133(16) Uani 1 1 d . .
C22 C 0.6013(8) 0.4269(7) 0.6797(5) 0.0188(18) Uani 1 1 d . .
H22A H 0.6386 0.3725 0.6654 0.023 Uiso 1 1 calc R U
H22B H 0.5562 0.4293 0.6286 0.023 Uiso 1 1 calc R U
C23 C 0.7122(8) 0.5505(7) 0.7235(6) 0.023(2) Uani 1 1 d . U
H23A H 0.7781 0.5745 0.6902 0.028 Uiso 1 1 calc R U
H23B H 0.6771 0.6076 0.7302 0.028 Uiso 1 1 calc R U
C24 C 0.7776(9) 0.5562(8) 0.8052(6) 0.032(2) Uani 1 1 d . .
H24A H 0.8457 0.6395 0.8326 0.038 Uiso 1 1 calc R U
H24B H 0.8221 0.5067 0.7978 0.038 Uiso 1 1 calc R U
C25 C 0.6816(8) 0.5132(7) 0.8595(6) 0.0230(19) Uani 1 1 d . .
H25A H 0.6452 0.5686 0.8730 0.028 Uiso 1 1 calc R U
H25B H 0.7289 0.5131 0.9107 0.028 Uiso 1 1 calc R U
C26 C 0.5685(8) 0.3867(7) 0.8164(5) 0.0215(19) Uani 1 1 d . .
H26A H 0.5028 0.3646 0.8500 0.026 Uiso 1 1 calc R U
H26B H 0.6036 0.3296 0.8115 0.026 Uiso 1 1 calc R U
C27 C 0.4072(8) 0.2388(7) 0.6919(5) 0.0189(18) Uani 1 1 d . .
C28 C 0.2920(8) 0.1954(7) 0.7134(5) 0.0146(16) Uani 1 1 d . .
C29 C 0.1872(8) 0.1618(7) 0.7376(5) 0.0213(19) Uani 1 1 d . .
C30 C 0.0812(7) 0.1381(7) 0.7702(5) 0.0149(16) Uani 1 1 d . .
C31 C 0.4854(11) 0.1614(9) 0.5298(6) 0.034(2) Uani 1 1 d . .
H31A H 0.4607 0.0858 0.4899 0.051 Uiso 1 1 calc R U
H31B H 0.5790 0.2160 0.5366 0.051 Uiso 1 1 calc R U
H31C H 0.4331 0.1970 0.5109 0.051 Uiso 1 1 calc R U
C32 C 0.6024(10) 0.1394(9) 0.6893(7) 0.036(2) Uani 1 1 d . .
H32A H 0.5857 0.1230 0.7409 0.055 Uiso 1 1 calc R U
H32B H 0.6777 0.2188 0.6998 0.055 Uiso 1 1 calc R U
H32C H 0.6215 0.0795 0.6582 0.055 Uiso 1 1 calc R U
C33 C 0.3147(10) -0.0187(8) 0.6075(7) 0.035(2) Uani 1 1 d . .
H33A H 0.3057 -0.0419 0.6578 0.053 Uiso 1 1 calc R U
H33B H 0.3311 -0.0746 0.5693 0.053 Uiso 1 1 calc R U
H33C H 0.2336 -0.0201 0.5833 0.053 Uiso 1 1 calc R U
C34 C 0.0056(9) -0.1067(8) 0.6610(6) 0.033(2) Uani 1 1 d . .
H34A H -0.0572 -0.1920 0.6447 0.050 Uiso 1 1 calc R U
H34B H 0.0932 -0.0944 0.6836 0.050 Uiso 1 1 calc R U
H34C H 0.0082 -0.0760 0.6136 0.050 Uiso 1 1 calc R U
C35 C -0.0563(9) -0.0967(8) 0.8257(6) 0.032(2) Uani 1 1 d . .
H35A H -0.0879 -0.0608 0.8678 0.048 Uiso 1 1 calc R U
H35B H 0.0312 -0.0841 0.8489 0.048 Uiso 1 1 calc R U
H35C H -0.1171 -0.1824 0.8048 0.048 Uiso 1 1 calc R U
C36 C -0.2140(8) -0.0528(8) 0.6927(6) 0.028(2) Uani 1 1 d . .
H36A H -0.2433 -0.0088 0.7312 0.042 Uiso 1 1 calc R U
H36B H -0.2758 -0.1383 0.6785 0.042 Uiso 1 1 calc R U
H36C H -0.2104 -0.0260 0.6436 0.042 Uiso 1 1 calc R U
C37 C 0.0866(8) 0.2518(7) 0.8243(5) 0.0177(18) Uani 1 1 d . .
C38 C 0.1733(8) 0.2862(7) 0.9107(5) 0.0191(18) Uani 1 1 d . .
H38A H 0.2560 0.2845 0.9049 0.023 Uiso 1 1 calc R U
H38B H 0.1966 0.3689 0.9396 0.023 Uiso 1 1 calc R U
C39 C 0.1078(9) 0.2049(8) 0.9626(6) 0.0236(19) Uani 1 1 d . .
H39A H 0.0909 0.1230 0.9367 0.028 Uiso 1 1 calc R U
H39B H 0.1675 0.2336 1.0167 0.028 Uiso 1 1 calc R U
C40 C -0.0214(10) 0.2029(9) 0.9724(6) 0.037(3) Uani 1 1 d . .
H40A H -0.0040 0.2835 1.0022 0.044 Uiso 1 1 calc R U
H40B H -0.0642 0.1474 1.0043 0.044 Uiso 1 1 calc R U
C41 C -0.1131(9) 0.1628(8) 0.8885(6) 0.028(2) Uani 1 1 d . .
H41A H -0.1387 0.0786 0.8621 0.033 Uiso 1 1 calc R U
H41B H -0.1941 0.1670 0.8958 0.033 Uiso 1 1 calc R U
C42 C -0.0504(8) 0.2383(7) 0.8325(6) 0.0215(19) Uani 1 1 d . .
H42A H -0.0414 0.3186 0.8535 0.026 Uiso 1 1 calc R U
H42B H -0.1102 0.2017 0.7780 0.026 Uiso 1 1 calc R U
C43 C 0.5529(18) 0.9989(14) 0.0207(9) 0.078(5) Uani 1 1 d . .
H43A H 0.6140 1.0805 0.0560 0.093 Uiso 1 1 calc R U
H43B H 0.5994 0.9783 -0.0192 0.093 Uiso 1 1 calc R U
C44 C 0.5240(17) 0.9130(12) 0.0736(9) 0.071(4) Uani 1 1 d . .
H44A H 0.4783 0.9326 0.1144 0.086 Uiso 1 1 calc R U
H44B H 0.4651 0.8304 0.0391 0.086 Uiso 1 1 calc R U
C45 C 0.6446(15) 0.9204(12) 0.1147(10) 0.075(4) Uani 1 1 d . .
H45A H 0.6728 0.8742 0.0770 0.112 Uiso 1 1 calc R U
H45B H 0.6289 0.8881 0.1613 0.112 Uiso 1 1 calc R U
H45C H 0.7134 1.0039 0.1336 0.112 Uiso 1 1 calc R U
O1 O 0.4246(6) 0.4395(5) 0.7380(4) 0.0207(13) Uani 1 1 d . .
O2 O 0.1463(6) 0.3477(5) 0.7901(4) 0.0207(13) Uani 1 1 d . .
Si1 Si 0.4537(2) 0.1333(2) 0.62985(15) 0.0197(5) Uani 1 1 d . .
Si2 Si -0.0470(2) -0.0250(2) 0.74018(15) 0.0206(5) Uani 1 1 d . .
U1 U 0.26752(3) 0.47849(2) 0.73870(2) 0.01383(13) Uani 1 1 d . .
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'
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
C2 C1 C5 106.9(8) .
C2 C1 C6 127.7(9) .
C5 C1 C6 124.5(9) .
C2 C1 U1 78.5(5) .
C5 C1 U1 74.9(5) .
C6 C1 U1 121.1(6) .
C1 C2 C3 109.3(8) .
C1 C2 C7 125.7(9) .
C3 C2 C7 124.0(9) .
C1 C2 U1 72.5(5) .
C3 C2 U1 73.8(5) .
C7 C2 U1 129.2(7) .
C4 C3 C2 107.2(8) .
C4 C3 C8 125.5(10) .
C2 C3 C8 127.0(10) .
C4 C3 U1 74.7(5) .
C2 C3 U1 77.2(5) .
C8 C3 U1 119.0(7) .
C3 C4 C5 109.0(8) .
C3 C4 C9 125.3(9) .
C5 C4 C9 125.2(9) .
C3 C4 U1 76.1(5) .
C5 C4 U1 74.6(5) .
C9 C4 U1 122.3(7) .
C4 C5 C1 107.4(8) .
C4 C5 C10 129.0(9) .
C1 C5 C10 122.9(9) .
C4 C5 U1 75.9(5) .
C1 C5 U1 75.0(5) .
C10 C5 U1 122.7(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 .
C12 C11 C15 106.3(8) .
C12 C11 C16 128.8(8) .
C15 C11 C16 123.1(8) .
C12 C11 U1 75.2(5) .
C15 C11 U1 74.0(5) .
C16 C11 U1 127.9(6) .
C13 C12 C11 109.3(8) .
C13 C12 C17 124.4(8) .
C11 C12 C17 125.5(8) .
C13 C12 U1 73.2(5) .
C11 C12 U1 75.7(5) .
C17 C12 U1 125.5(6) .
C12 C13 C14 107.4(8) .
C12 C13 C18 122.4(8) .
C14 C13 C18 128.8(9) .
C12 C13 U1 78.2(5) .
C14 C13 U1 74.1(5) .
C18 C13 U1 124.1(5) .
C15 C14 C13 110.6(8) .
C15 C14 C19 124.9(8) .
C13 C14 C19 124.3(8) .
C15 C14 U1 78.4(5) .
C13 C14 U1 76.5(5) .
C19 C14 U1 115.8(6) .
C14 C15 C11 106.4(7) .
C14 C15 C20 128.9(9) .
C11 C15 C20 124.2(8) .
C14 C15 U1 72.6(5) .
C11 C15 U1 76.2(5) .
C20 C15 U1 123.3(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 .
O1 C21 C22 110.2(6) .
O1 C21 C26 109.3(6) .
C22 C21 C26 110.8(6) .
O1 C21 C27 111.2(6) .
C22 C21 C27 111.1(6) .
C26 C21 C27 104.0(6) .
C23 C22 C21 113.3(7) .
C23 C22 H22A 108.9 .
C21 C22 H22A 108.9 .
C23 C22 H22B 108.9 .
C21 C22 H22B 108.9 .
H22A C22 H22B 107.7 .
C24 C23 C22 112.0(7) .
C24 C23 H23A 109.2 .
C22 C23 H23A 109.2 .
C24 C23 H23B 109.2 .
C22 C23 H23B 109.2 .
H23A C23 H23B 107.9 .
C23 C24 C25 113.1(8) .
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 .
C24 C25 C26 110.6(7) .
C24 C25 H25A 109.5 .
C26 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
C26 C25 H25B 109.5 .
H25A C25 H25B 108.1 .
C25 C26 C21 112.5(7) .
C25 C26 H26A 109.1 .
C21 C26 H26A 109.1 .
C25 C26 H26B 109.1 .
C21 C26 H26B 109.1 .
H26A C26 H26B 107.8 .
C28 C27 C21 114.9(7) .
C28 C27 Si1 119.4(6) .
C21 C27 Si1 125.3(6) .
C29 C28 C27 175.8(9) .
C28 C29 C30 173.4(9) .
C29 C30 C37 113.1(7) .
C29 C30 Si2 114.8(6) .
C37 C30 Si2 132.1(6) .
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 .
Si1 C33 H33A 109.5 .
Si1 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
Si1 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 .
Si2 C36 H36A 109.5 .
Si2 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
Si2 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
O2 C37 C42 107.2(7) .
O2 C37 C30 109.1(7) .
C42 C37 C30 113.9(6) .
O2 C37 C38 108.1(6) .
C42 C37 C38 109.0(7) .
C30 C37 C38 109.3(7) .
C39 C38 C37 114.3(7) .
C39 C38 H38A 108.7 .
C37 C38 H38A 108.7 .
C39 C38 H38B 108.7 .
C37 C38 H38B 108.7 .
H38A C38 H38B 107.6 .
C40 C39 C38 110.7(8) .
C40 C39 H39A 109.5 .
C38 C39 H39A 109.5 .
C40 C39 H39B 109.5 .
C38 C39 H39B 109.5 .
H39A C39 H39B 108.1 .
C39 C40 C41 109.9(7) .
C39 C40 H40A 109.7 .
C41 C40 H40A 109.7 .
C39 C40 H40B 109.7 .
C41 C40 H40B 109.7 .
H40A C40 H40B 108.2 .
C42 C41 C40 113.2(7) .
C42 C41 H41A 108.9 .
C40 C41 H41A 108.9 .
C42 C41 H41B 108.9 .
C40 C41 H41B 108.9 .
H41A C41 H41B 107.7 .
C41 C42 C37 114.2(7) .
C41 C42 H42A 108.7 .
C37 C42 H42A 108.7 .
C41 C42 H42B 108.7 .
C37 C42 H42B 108.7 .
H42A C42 H42B 107.6 .
C43 C43 C44 117(2) 2_675
C43 C43 H43A 108.1 2_675
C44 C43 H43A 108.1 .
C43 C43 H43B 108.1 2_675
C44 C43 H43B 108.1 .
H43A C43 H43B 107.3 .
C45 C44 C43 111.1(14) .
C45 C44 H44A 109.4 .
C43 C44 H44A 109.4 .
C45 C44 H44B 109.4 .
C43 C44 H44B 109.4 .
H44A C44 H44B 108.0 .
C44 C45 H45A 109.5 .
C44 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C44 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C21 O1 U1 162.5(5) .
C37 O2 U1 167.3(5) .
C33 Si1 C32 108.7(5) .
C33 Si1 C27 107.5(4) .
C32 Si1 C27 110.1(4) .
C33 Si1 C31 107.2(5) .
C32 Si1 C31 109.1(5) .
C27 Si1 C31 114.0(4) .
C36 Si2 C34 106.9(5) .
C36 Si2 C35 110.1(4) .
C34 Si2 C35 105.5(5) .
C36 Si2 C30 113.1(4) .
C34 Si2 C30 106.9(4) .
C35 Si2 C30 113.7(4) .
O1 U1 O2 100.0(2) .
O1 U1 C14 91.3(3) .
O2 U1 C14 90.5(2) .
O1 U1 C5 104.9(3) .
O2 U1 C5 81.8(3) .
C14 U1 C5 163.0(3) .
O1 U1 C1 132.2(3) .
O2 U1 C1 89.7(3) .
C14 U1 C1 135.6(3) .
C5 U1 C1 30.1(3) .
O1 U1 C13 85.1(3) .
O2 U1 C13 119.9(3) .
C14 U1 C13 29.4(2) .
C5 U1 C13 154.6(3) .
C1 U1 C13 129.5(3) .
O1 U1 C4 83.6(3) .
O2 U1 C4 105.6(3) .
C14 U1 C4 163.7(3) .
C5 U1 C4 29.5(3) .
C1 U1 C4 48.9(3) .
C13 U1 C4 134.4(3) .
O1 U1 C3 93.5(3) .
O2 U1 C3 130.5(3) .
C14 U1 C3 136.8(3) .
C5 U1 C3 48.7(3) .
C1 U1 C3 48.8(3) .
C13 U1 C3 108.5(3) .
C4 U1 C3 29.1(3) .
O1 U1 C15 119.6(3) .
O2 U1 C15 79.8(2) .
C14 U1 C15 29.0(3) .
C5 U1 C15 134.0(3) .
C1 U1 C15 108.1(3) .
C13 U1 C15 48.5(2) .
C4 U1 C15 155.4(3) .
C3 U1 C15 132.1(3) .
O1 U1 C12 108.9(2) .
O2 U1 C12 127.8(2) .
C14 U1 C12 47.5(3) .
C5 U1 C12 128.1(3) .
C1 U1 C12 100.8(3) .
C13 U1 C12 28.7(3) .
C4 U1 C12 119.8(3) .
C3 U1 C12 90.7(3) .
C15 U1 C12 48.2(2) .
O1 U1 C2 122.6(3) .
O2 U1 C2 118.6(3) .
C14 U1 C2 126.2(3) .
C5 U1 C2 48.0(3) .
C1 U1 C2 29.0(3) .
C13 U1 C2 106.9(3) .
C4 U1 C2 47.6(3) .
C3 U1 C2 29.0(3) .
C15 U1 C2 108.5(3) .
C12 U1 C2 80.5(3) .
O1 U1 C11 133.4(2) .
O2 U1 C11 102.0(2) .
C14 U1 C11 48.1(3) .
C5 U1 C11 118.5(3) .
C1 U1 C11 88.5(3) .
C13 U1 C11 48.3(3) .
C4 U1 C11 127.9(3) .
C3 U1 C11 102.3(3) .
C15 U1 C11 29.8(3) .
C12 U1 C11 29.1(2) .
C2 U1 C11 80.4(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.418(13) .
C1 C5 1.448(14) .
C1 C6 1.487(13) .
C1 U1 2.790(9) .
C2 C3 1.427(14) .
C2 C7 1.508(13) .
C2 U1 2.866(10) .
C3 C4 1.416(14) .
C3 C8 1.514(13) .
C3 U1 2.822(9) .
C4 C5 1.426(13) .
C4 C9 1.514(14) .
C4 U1 2.805(10) .
C5 C10 1.492(13) .
C5 U1 2.789(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 C12 1.439(12) .
C11 C15 1.468(13) .
C11 C16 1.502(13) .
C11 U1 2.868(9) .
C12 C13 1.402(13) .
C12 C17 1.528(13) .
C12 U1 2.860(9) .
C13 C14 1.412(12) .
C13 C18 1.510(11) .
C13 U1 2.797(8) .
C14 C15 1.405(12) .
C14 C19 1.539(12) .
C14 U1 2.766(9) .
C15 C20 1.480(12) .
C15 U1 2.840(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 O1 1.442(9) .
C21 C22 1.541(10) .
C21 C26 1.563(12) .
C21 C27 1.570(11) .
C22 C23 1.511(12) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.498(15) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.530(12) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.540(11) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.338(11) .
C27 Si1 1.879(9) .
C28 C29 1.255(11) .
C29 C30 1.352(11) .
C30 C37 1.556(12) .
C30 Si2 1.896(8) .
C31 Si1 1.882(10) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 Si1 1.873(11) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 Si1 1.847(10) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 Si2 1.887(9) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 Si2 1.890(10) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 Si2 1.868(9) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 O2 1.421(9) .
C37 C42 1.554(12) .
C37 C38 1.563(12) .
C38 C39 1.527(11) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.523(14) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.540(15) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.532(12) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C43 1.37(3) 2_675
C43 C44 1.53(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.46(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
O1 U1 2.106(6) .
O2 U1 2.111(6) .
