#------------------------------------------------------------------------------
#$Date: 2016-03-21 12:52:39 +0100 (lun 21 de mar de 2016) $
#$Revision: 178705 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/16/4081629.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_4081629
loop_
_publ_author_name
'Higgins, Jessica A.'
'Cloke, F. Geoffrey N.'
'Roe, S. Mark'
_publ_section_title
;
 Synthesis and CO2Insertion Chemistry of Uranium(IV) Mixed-Sandwich Alkyl
 and Hydride Complexes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5244
_journal_paper_doi               10.1021/om400720m
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C74 H124 O4 Si4 U2, C6 H6'
_chemical_formula_sum            'C80 H130 O4 Si4 U2'
_chemical_formula_weight         1744.26
_chemical_name_common            complex_10_tuckin_CO2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-11-18T14:04:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.5660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.69590(10)
_cell_length_b                   27.3298(3)
_cell_length_c                   13.4179(2)
_cell_measurement_reflns_used    117685
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      3.395
_cell_volume                     3869.05(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.310268E-1
_diffrn_orient_matrix_UB_12      -0.82544E-2
_diffrn_orient_matrix_UB_13      -0.567134E-1
_diffrn_orient_matrix_UB_21      -0.661037E-1
_diffrn_orient_matrix_UB_22      -0.260834E-1
_diffrn_orient_matrix_UB_23      -0.303483E-1
_diffrn_orient_matrix_UB_31      -0.604223E-1
_diffrn_orient_matrix_UB_32      0.242973E-1
_diffrn_orient_matrix_UB_33      -0.51846E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.066
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29297
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         3.4
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.289
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.5261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0296P)²+8.4428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                6432
_reflns_number_total             8254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400720m_si_002.cif
_cod_data_source_block           10
_cod_original_cell_volume        3869.05(8)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4081629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.7273(4) 0.86638(18) 0.3196(4) 0.0202(11) Uani 1 1 d .
C2 C 0.7311(5) 0.88437(17) 0.4199(4) 0.0205(11) Uani 1 1 d .
H2 H 0.6662 0.9078 0.407 0.025 Uiso 1 1 calc R
C3 C 0.8053(5) 0.87687(19) 0.5340(4) 0.0221(11) Uani 1 1 d .
H3 H 0.7799 0.8985 0.576 0.026 Uiso 1 1 calc R
C4 C 0.9063(5) 0.84675(17) 0.6045(4) 0.0196(10) Uani 1 1 d .
C5 C 0.9796(4) 0.81175(18) 0.5784(4) 0.0204(11) Uani 1 1 d .
H5 H 1.0452 0.7978 0.6425 0.024 Uiso 1 1 calc R
C6 C 0.9779(5) 0.79292(17) 0.4799(4) 0.0204(11) Uani 1 1 d .
H6 H 1.0408 0.7685 0.4941 0.024 Uiso 1 1 calc R
C7 C 0.9070(5) 0.80102(18) 0.3661(4) 0.0235(11) Uani 1 1 d .
H7 H 0.9339 0.7806 0.3229 0.028 Uiso 1 1 calc R
C8 C 0.8064(5) 0.83164(18) 0.3002(4) 0.0233(11) Uani 1 1 d .
H8 H 0.7859 0.8284 0.2239 0.028 Uiso 1 1 calc R
C9 C 0.6187(5) 0.8814(2) 0.0647(5) 0.0331(13) Uani 1 1 d .
H9 H 0.6519 0.8479 0.0632 0.04 Uiso 1 1 calc R
C10 C 0.7217(6) 0.9179(3) 0.0700(6) 0.0510(18) Uani 1 1 d .
H10A H 0.7977 0.9134 0.1396 0.077 Uiso 1 1 calc R
H10B H 0.6902 0.9514 0.0662 0.077 Uiso 1 1 calc R
H10C H 0.7426 0.9121 0.0078 0.077 Uiso 1 1 calc R
C11 C 0.4979(6) 0.8880(2) -0.0447(5) 0.0470(17) Uani 1 1 d .
H11A H 0.4332 0.8645 -0.0474 0.071 Uiso 1 1 calc R
H11B H 0.5184 0.8823 -0.1073 0.071 Uiso 1 1 calc R
H11C H 0.4654 0.9214 -0.0488 0.071 Uiso 1 1 calc R
C12 C 0.4590(5) 0.83512(19) 0.1698(5) 0.0290(13) Uani 1 1 d .
H12 H 0.378 0.8459 0.1073 0.035 Uiso 1 1 calc R
C13 C 0.4922(6) 0.7846(2) 0.1384(6) 0.0429(16) Uani 1 1 d .
H13A H 0.5077 0.7877 0.0725 0.064 Uiso 1 1 calc R
H13B H 0.4215 0.762 0.123 0.064 Uiso 1 1 calc R
H13C H 0.5685 0.7719 0.1998 0.064 Uiso 1 1 calc R
C14 C 0.4327(6) 0.8299(2) 0.2722(5) 0.0414(15) Uani 1 1 d .
H14A H 0.4112 0.862 0.292 0.062 Uiso 1 1 calc R
H14B H 0.5084 0.8171 0.334 0.062 Uiso 1 1 calc R
H14C H 0.3618 0.8073 0.2558 0.062 Uiso 1 1 calc R
C15 C 0.5116(5) 0.9450(2) 0.2036(5) 0.0315(13) Uani 1 1 d .
H15 H 0.5254 0.9469 0.2824 0.038 Uiso 1 1 calc R
C16 C 0.5749(6) 0.9896(2) 0.1836(5) 0.0468(17) Uani 1 1 d .
H16A H 0.6667 0.9874 0.2283 0.07 Uiso 1 1 calc R
H16B H 0.5424 1.0191 0.2042 0.07 Uiso 1 1 calc R
H16C H 0.5567 0.9913 0.1052 0.07 Uiso 1 1 calc R
C17 C 0.3662(5) 0.9487(2) 0.1329(5) 0.0445(16) Uani 1 1 d .
H17A H 0.3247 0.92 0.1467 0.067 Uiso 1 1 calc R
H17B H 0.3478 0.9499 0.0545 0.067 Uiso 1 1 calc R
H17C H 0.3342 0.9784 0.153 0.067 Uiso 1 1 calc R
C18 C 1.0391(5) 0.7964(2) 0.8348(5) 0.0323(13) Uani 1 1 d .
H18 H 1.1131 0.7959 0.8161 0.039 Uiso 1 1 calc R
C19 C 1.0935(6) 0.8012(3) 0.9626(5) 0.0453(16) Uani 1 1 d .
H19A H 1.1375 0.8326 0.986 0.068 Uiso 1 1 calc R
H19B H 1.1532 0.7744 0.9976 0.068 Uiso 1 1 calc R
H19C H 1.024 0.7995 0.9848 0.068 Uiso 1 1 calc R
C20 C 0.9710(7) 0.7460(2) 0.7989(6) 0.0490(17) Uani 1 1 d .
H20A H 0.9368 0.7426 0.7185 0.073 Uiso 1 1 calc R
H20B H 0.9016 0.744 0.8212 0.073 Uiso 1 1 calc R
H20C H 1.0318 0.7196 0.8345 0.073 Uiso 1 1 calc R
C21 C 0.7694(5) 0.8448(2) 0.7529(5) 0.0361(14) Uani 1 1 d .
H21 H 0.7323 0.8784 0.7341 0.043 Uiso 1 1 calc R
C22 C 0.7738(6) 0.8329(3) 0.8662(6) 0.0524(18) Uani 1 1 d .
H22A H 0.8333 0.855 0.9219 0.079 Uiso 1 1 calc R
H22B H 0.8016 0.7989 0.8858 0.079 Uiso 1 1 calc R
H22C H 0.6891 0.837 0.8632 0.079 Uiso 1 1 calc R
C23 C 0.6754(6) 0.8111(2) 0.6656(5) 0.0439(16) Uani 1 1 d .
H23A H 0.6721 0.8192 0.5932 0.066 Uiso 1 1 calc R
H23B H 0.5912 0.8154 0.6633 0.066 Uiso 1 1 calc R
H23C H 0.7025 0.7771 0.684 0.066 Uiso 1 1 calc R
C24 C 1.0067(6) 0.9101(2) 0.8140(5) 0.0351(14) Uani 1 1 d .
H24 H 0.9641 0.9342 0.753 0.042 Uiso 1 1 calc R
C25 C 0.9891(7) 0.9307(2) 0.9133(5) 0.0511(18) Uani 1 1 d .
H25A H 0.8989 0.9302 0.8969 0.077 Uiso 1 1 calc R
H25B H 1.0207 0.9644 0.9276 0.077 Uiso 1 1 calc R
H25C H 1.0366 0.9105 0.9787 0.077 Uiso 1 1 calc R
C26 C 1.1461(6) 0.9109(3) 0.8360(6) 0.0523(19) Uani 1 1 d .
H26A H 1.1548 0.8982 0.7713 0.078 Uiso 1 1 calc R
H26B H 1.1954 0.8905 0.9005 0.078 Uiso 1 1 calc R
H26C H 1.1777 0.9446 0.8503 0.078 Uiso 1 1 calc R
C27 C 1.1188(5) 0.92622(18) 0.3536(5) 0.0240(11) Uani 1 1 d .
C28 C 1.1208(5) 0.8752(2) 0.3336(5) 0.0267(12) Uani 1 1 d .
C29 C 1.1915(5) 0.85207(19) 0.4363(5) 0.0239(12) Uani 1 1 d .
C30 C 1.2301(5) 0.8884(2) 0.5201(5) 0.0259(12) Uani 1 1 d .
C31 C 1.1853(4) 0.93442(18) 0.4689(4) 0.0224(11) Uani 1 1 d .
C32 C 1.0670(5) 0.9643(2) 0.2640(5) 0.0320(13) Uani 1 1 d .
H32A H 1.0256 0.9481 0.192 0.048 Uiso 1 1 calc R
H32B H 1.1364 0.9848 0.2657 0.048 Uiso 1 1 calc R
H32C H 1.0051 0.9847 0.276 0.048 Uiso 1 1 calc R
C33 C 1.0719(5) 0.8511(2) 0.2222(4) 0.0318(13) Uani 1 1 d .
H33A H 1.0255 0.8751 0.1646 0.048 Uiso 1 1 calc R
H33B H 1.015 0.8241 0.2189 0.048 Uiso 1 1 calc R
H33C H 1.1433 0.8382 0.2103 0.048 Uiso 1 1 calc R
C34 C 1.2388(5) 0.7999(2) 0.4516(5) 0.0340(14) Uani 1 1 d .
H34A H 1.1979 0.7823 0.3812 0.051 Uiso 1 1 calc R
H34B H 1.2181 0.7837 0.507 0.051 Uiso 1 1 calc R
H34C H 1.3308 0.7997 0.4765 0.051 Uiso 1 1 calc R
C35 C 1.3141(5) 0.8803(2) 0.6397(5) 0.0374(15) Uani 1 1 d .
H35A H 1.3256 0.9112 0.6798 0.056 Uiso 1 1 calc R
H35B H 1.3967 0.8682 0.6482 0.056 Uiso 1 1 calc R
H35C H 1.2752 0.8562 0.6696 0.056 Uiso 1 1 calc R
C36 C 1.2041(5) 0.9826(2) 0.5257(5) 0.0289(12) Uani 1 1 d .
H36A H 1.1847 1.009 0.4703 0.035 Uiso 1 1 calc R
H36B H 1.2942 0.9859 0.5791 0.035 Uiso 1 1 calc R
C37 C 1.1211(4) 0.98909(19) 0.5866(4) 0.0233(11) Uani 1 1 d .
C101 C 0.5780(7) 1.0316(3) 0.5798(7) 0.058(2) Uani 1 1 d .
H101 H 0.6319 1.0537 0.6348 0.069 Uiso 1 1 calc R
C102 C 0.5104(7) 0.9504(3) 0.5217(7) 0.054(2) Uani 1 1 d .
H102 H 0.5171 0.9162 0.5359 0.065 Uiso 1 1 calc R
C103 C 0.5874(7) 0.9824(3) 0.6004(7) 0.060(2) Uani 1 1 d .
H103 H 0.6477 0.9704 0.6696 0.072 Uiso 1 1 calc R
O1 O 1.0592(3) 0.95223(12) 0.5934(3) 0.0227(8) Uani 1 1 d .
O2 O 0.8878(3) 0.96922(12) 0.3765(3) 0.0248(8) Uani 1 1 d .
Si1 Si 0.58184(13) 0.88405(5) 0.18865(12) 0.0232(3) Uani 1 1 d .
Si2 Si 0.93362(13) 0.84912(5) 0.75495(12) 0.0219(3) Uani 1 1 d .
U1 U 0.974157(16) 0.890648(6) 0.452227(15) 0.01706(6) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C2 C1 C8 130.4(5) . .
C2 C1 Si1 115.9(4) . .
C8 C1 Si1 113.1(4) . .
C2 C1 U1 72.9(3) . .
C8 C1 U1 72.3(3) . .
Si1 C1 U1 143.9(2) . .
C3 C2 C1 137.2(5) . .
C3 C2 U1 73.9(3) . .
C1 C2 U1 76.9(3) . .
C3 C2 H2 111.4 . .
C1 C2 H2 111.4 . .
U1 C2 H2 133.8 . .
C2 C3 C4 139.0(5) . .
C2 C3 U1 75.6(3) . .
C4 C3 U1 78.7(3) . .
C2 C3 H3 110.5 . .
C4 C3 H3 110.5 . .
U1 C3 H3 129.3 . .
C3 C4 C5 130.0(5) . .
C3 C4 Si2 113.5(4) . .
C5 C4 Si2 116.1(4) . .
C3 C4 U1 71.1(3) . .
C5 C4 U1 73.4(3) . .
Si2 C4 U1 143.0(2) . .
C6 C5 C4 135.1(5) . .
C6 C5 U1 73.7(3) . .
C4 C5 U1 76.5(3) . .
C6 C5 H5 112.4 . .
C4 C5 H5 112.4 . .
U1 C5 H5 132.3 . .
C7 C6 C5 136.4(5) . .
C7 C6 U1 74.2(3) . .
C5 C6 U1 76.1(3) . .
C7 C6 H6 111.8 . .
C5 C6 H6 111.8 . .
U1 C6 H6 133.6 . .
C8 C7 C6 136.0(5) . .
C8 C7 U1 74.7(3) . .
C6 C7 U1 75.5(3) . .
C8 C7 H7 112 . .
C6 C7 H7 112 . .
U1 C7 H7 133.4 . .
C7 C8 C1 135.7(5) . .
C7 C8 U1 74.9(3) . .
C1 C8 U1 77.3(3) . .
C7 C8 H8 112.1 . .
C1 C8 H8 112.1 . .
U1 C8 H8 129.7 . .
C10 C9 C11 110.2(5) . .
C10 C9 Si1 113.9(4) . .
C11 C9 Si1 111.6(4) . .
C10 C9 H9 106.9 . .
C11 C9 H9 106.9 . .
Si1 C9 H9 106.9 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C14 C12 C13 109.4(5) . .
C14 C12 Si1 112.2(4) . .
C13 C12 Si1 113.7(4) . .
C14 C12 H12 107.1 . .
C13 C12 H12 107.1 . .
Si1 C12 H12 107.1 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C17 109.3(5) . .
C16 C15 Si1 114.8(4) . .
C17 C15 Si1 113.6(4) . .
C16 C15 H15 106.1 . .
C17 C15 H15 106.1 . .
Si1 C15 H15 106.1 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C20 109.0(5) . .
C19 C18 Si2 114.6(4) . .
C20 C18 Si2 112.0(4) . .
C19 C18 H18 107 . .
C20 C18 H18 107 . .
Si2 C18 H18 107 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 C21 C22 109.8(5) . .
C23 C21 Si2 115.8(4) . .
C22 C21 Si2 113.3(4) . .
C23 C21 H21 105.7 . .
C22 C21 H21 105.7 . .
Si2 C21 H21 105.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C26 C24 C25 111.0(5) . .
C26 C24 Si2 110.4(4) . .
C25 C24 Si2 118.8(4) . .
C26 C24 H24 105.2 . .
C25 C24 H24 105.2 . .
Si2 C24 H24 105.2 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C31 C27 C28 108.4(5) . .
C31 C27 C32 127.2(5) . .
C28 C27 C32 124.1(5) . .
C31 C27 U1 72.0(3) . .
C28 C27 U1 78.8(3) . .
C32 C27 U1 120.8(3) . .
C29 C28 C27 107.8(5) . .
C29 C28 C33 125.8(5) . .
C27 C28 C33 126.0(5) . .
C29 C28 U1 76.1(3) . .
C27 C28 U1 71.6(3) . .
C33 C28 U1 124.2(3) . .
C28 C29 C30 108.2(5) . .
C28 C29 C34 125.5(5) . .
C30 C29 C34 125.4(5) . .
C28 C29 U1 75.0(3) . .
C30 C29 U1 70.8(3) . .
C34 C29 U1 128.7(3) . .
C29 C30 C31 108.2(5) . .
C29 C30 C35 125.8(5) . .
C31 C30 C35 125.8(5) . .
C29 C30 U1 79.8(3) . .
C31 C30 U1 72.3(3) . .
C35 C30 U1 118.7(3) . .
C27 C31 C30 107.5(4) . .
C27 C31 C36 126.0(5) . .
C30 C31 C36 126.4(5) . .
C27 C31 U1 77.6(3) . .
C30 C31 U1 77.2(3) . .
C36 C31 U1 111.5(3) . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C28 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C28 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C36 C37 112.9(4) . .
C31 C36 H36A 109 . .
C37 C36 H36A 109 . .
C31 C36 H36B 109 . .
C37 C36 H36B 109 . .
H36A C36 H36B 107.8 . .
O2 C37 O1 122.8(5) 3_776 .
O2 C37 C36 119.5(4) 3_776 .
O1 C37 C36 117.5(5) . .
C103 C101 C102 120.2(8) . 3_676
C103 C101 H101 119.9 . .
C102 C101 H101 119.9 3_676 .
C103 C102 C101 119.4(7) . 3_676
C103 C102 H102 120.3 . .
C101 C102 H102 120.3 3_676 .
C101 C103 C102 120.3(8) . .
C101 C103 H103 119.8 . .
C102 C103 H103 119.8 . .
C37 O1 U1 123.7(3) . .
C37 O2 U1 136.9(3) 3_776 .
C9 Si1 C12 107.6(3) . .
C9 Si1 C15 113.4(3) . .
C12 Si1 C15 107.1(3) . .
C9 Si1 C1 110.5(2) . .
C12 Si1 C1 105.5(2) . .
C15 Si1 C1 112.2(2) . .
C24 Si2 C18 111.5(3) . .
C24 Si2 C4 108.3(2) . .
C18 Si2 C4 110.1(2) . .
C24 Si2 C21 109.3(3) . .
C18 Si2 C21 111.5(3) . .
C4 Si2 C21 106.0(2) . .
O2 U1 O1 70.32(12) . .
O2 U1 C31 80.78(14) . .
O1 U1 C31 64.30(13) . .
O2 U1 C3 92.81(14) . .
O1 U1 C3 84.42(13) . .
C31 U1 C3 148.48(16) . .
O2 U1 C8 100.38(14) . .
O1 U1 C8 160.11(13) . .
C31 U1 C8 133.06(15) . .
C3 U1 C8 78.40(15) . .
O2 U1 C7 130.04(14) . .
O1 U1 C7 157.63(14) . .
C31 U1 C7 122.39(15) . .
C3 U1 C7 85.24(16) . .
C8 U1 C7 30.38(15) . .
O2 U1 C2 76.50(13) . .
O1 U1 C2 102.75(13) . .
C31 U1 C2 156.74(15) . .
C3 U1 C2 30.54(15) . .
C8 U1 C2 57.47(15) . .
C7 U1 C2 77.24(15) . .
O2 U1 C6 157.32(14) . .
O1 U1 C6 127.47(13) . .
C31 U1 C6 118.31(15) . .
C3 U1 C6 76.95(15) . .
C8 U1 C6 58.03(15) . .
C7 U1 C6 30.34(15) . .
C2 U1 C6 84.95(14) . .
O2 U1 C5 149.58(13) . .
O1 U1 C5 99.99(13) . .
C31 U1 C5 122.04(15) . .
C3 U1 C5 57.04(15) . .
C8 U1 C5 79.02(15) . .
C7 U1 C5 57.87(15) . .
C2 U1 C5 77.85(14) . .
C6 U1 C5 30.15(14) . .
O2 U1 C30 111.22(14) . .
O1 U1 C30 74.44(14) . .
C31 U1 C30 30.53(15) . .
C3 U1 C30 139.48(16) . .
C8 U1 C30 125.37(16) . .
C7 U1 C30 101.45(16) . .
C2 U1 C30 169.60(15) . .
C6 U1 C30 88.93(16) . .
C5 U1 C30 92.66(16) . .
O2 U1 C27 73.34(13) . .
O1 U1 C27 90.03(14) . .
C31 U1 C27 30.39(15) . .
C3 U1 C27 166.12(15) . .
C8 U1 C27 104.39(16) . .
C7 U1 C27 104.11(16) . .
C2 U1 C27 140.86(15) . .
C6 U1 C27 116.24(15) . .
C5 U1 C27 136.69(15) . .
C30 U1 C27 49.54(16) . .
O2 U1 C1 78.98(13) . .
O1 U1 C1 130.00(13) . .
C31 U1 C1 147.32(16) . .
C3 U1 C1 58.22(16) . .
C8 U1 C1 30.49(14) . .
C7 U1 C1 57.82(15) . .
C2 U1 C1 30.21(15) . .
C6 U1 C1 78.43(15) . .
C5 U1 C1 87.00(15) . .
C30 U1 C1 155.25(16) . .
C27 U1 C1 118.03(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.416(7) .
C1 C8 1.425(7) .
C1 Si1 1.907(5) .
C1 U1 2.740(5) .
C2 C3 1.411(7) .
C2 U1 2.690(5) .
C2 H2 0.95 .
C3 C4 1.416(7) .
C3 U1 2.667(5) .
C3 H3 0.95 .
C4 C5 1.426(7) .
C4 Si2 1.904(5) .
C4 U1 2.765(5) .
C5 C6 1.410(7) .
C5 U1 2.725(5) .
C5 H5 0.95 .
C6 C7 1.406(7) .
C6 U1 2.694(5) .
C6 H6 0.95 .
C7 C8 1.403(7) .
C7 U1 2.678(5) .
C7 H7 0.95 .
C8 U1 2.675(5) .
C8 H8 0.95 .
C9 C10 1.541(8) .
C9 C11 1.547(8) .
C9 Si1 1.891(6) .
C9 H9 1 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 C14 1.539(8) .
C12 C13 1.542(7) .
C12 Si1 1.898(5) .
C12 H12 1 .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 C16 1.510(8) .
C15 C17 1.552(8) .
C15 Si1 1.906(6) .
C15 H15 1 .
C16 H16A 0.98 .
C16 H16B 0.98 .
C16 H16C 0.98 .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
C18 C19 1.556(8) .
C18 C20 1.562(8) .
C18 Si2 1.898(6) .
C18 H18 1 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 C23 1.522(8) .
C21 C22 1.533(8) .
C21 Si2 1.913(6) .
C21 H21 1 .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 C26 1.527(8) .
C24 C25 1.540(8) .
C24 Si2 1.884(6) .
C24 H24 1 .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
C27 C31 1.418(7) .
C27 C28 1.422(7) .
C27 C32 1.505(7) .
C27 U1 2.737(5) .
C28 C29 1.414(8) .
C28 C33 1.504(7) .
C28 U1 2.829(5) .
C29 C30 1.419(7) .
C29 C34 1.512(7) .
C29 U1 2.844(5) .
C30 C31 1.421(7) .
C30 C35 1.493(8) .
C30 U1 2.728(5) .
C31 C36 1.490(7) .
C31 U1 2.665(5) .
C32 H32A 0.98 .
C32 H32B 0.98 .
C32 H32C 0.98 .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 H34A 0.98 .
C34 H34B 0.98 .
C34 H34C 0.98 .
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C36 C37 1.525(7) .
C36 H36A 0.99 .
C36 H36B 0.99 .
C37 O2 1.264(6) 3_776
C37 O1 1.267(6) .
C101 C103 1.367(11) .
C101 C102 1.397(11) 3_676
C101 H101 0.95 .
C102 C103 1.368(10) .
C102 C101 1.397(11) 3_676
C102 H102 0.95 .
C103 H103 0.95 .
O1 U1 2.405(3) .
O2 C37 1.264(6) 3_776
O2 U1 2.404(3) .
