#------------------------------------------------------------------------------
#$Date: 2021-03-13 08:06:30 +0200 (Sat, 13 Mar 2021) $
#$Revision: 263027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/37/2243782.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243782
loop_
_publ_author_name
'Windorff, Cory J.'
'Cross, Justin N.'
'Scott, Brian L.'
'Kozimor, Stosh A.'
'Evans, William J.'
_publ_section_title
;
 Crystallographic characterization of (C₅H₄SiMe₃)₃U(BH₄)
;
_journal_coeditor_code           ZL5005
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              383
_journal_page_last               389
_journal_paper_doi               10.1107/S2056989021002425
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[U (B H4) (C8 H13 Si)3]'
_chemical_formula_moiety         'C24 H43 B Si3 U'
_chemical_formula_sum            'C24 H43 B Si3 U'
_chemical_formula_weight         664.69
_chemical_name_systematic
(Borohydrido-κ³H)tris[η⁵-(trimethylsilyl)cyclopentadienyl]uranium(IV)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                94.159(3)
_cell_angle_beta                 96.016(3)
_cell_angle_gamma                103.256(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7530(15)
_cell_length_b                   12.217(2)
_cell_length_c                   13.657(2)
_cell_measurement_reflns_used    30231
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      33.142
_cell_measurement_theta_min      2.409
_cell_volume                     1406.6(4)
_computing_cell_refinement
;
APEX3 (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
SHELXTL2018/3 (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL2018/3 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      112(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon II detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_source         'I\mS 3.0 microfocus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30231
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_min         2.409
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.906
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.4131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.881
_exptl_crystal_size_mid          0.622
_exptl_crystal_size_min          0.173
_refine_diff_density_max         3.873
_refine_diff_density_min         -2.719
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         10686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0549P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                9355
_reflns_number_total             10686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl5005sup1.cif
_cod_data_source_block           I
_cod_database_code               2243782
_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   0.078
_shelx_estimated_absorpt_t_max   0.428
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.51249(2) 0.16808(2) 0.26353(2) 0.00963(4) Uani d 1 . .
B B1 0.8150(5) 0.2329(4) 0.3009(4) 0.0177(8) Uani d 1 . .
H H1A 0.761(6) 0.294(5) 0.308(4) 0.027 Uiso d 1 . .
H H1B 0.771(6) 0.205(5) 0.219(4) 0.027 Uiso d 1 . .
H H1C 0.762(6) 0.166(5) 0.348(4) 0.027 Uiso d 1 . .
H H1D 0.944(6) 0.271(5) 0.317(4) 0.027 Uiso d 1 . .
Si Si1 0.76504(13) 0.39347(9) 0.07862(8) 0.0156(2) Uani d 1 . .
Si Si2 0.71528(13) 0.35432(9) 0.54090(9) 0.0161(2) Uani d 1 . .
Si Si3 0.79753(13) -0.07373(10) 0.23562(8) 0.0161(2) Uani d 1 . .
C C1 0.5747(4) 0.3269(3) 0.1255(3) 0.0134(6) Uani d 1 . .
C C2 0.4548(4) 0.2353(3) 0.0762(3) 0.0142(7) Uani d 1 . .
H H2 0.467664 0.185642 0.022485 0.017 Uiso calc 1 . .
C C3 0.3126(4) 0.2291(3) 0.1192(3) 0.0168(7) Uani d 1 . .
H H3A 0.205686 0.182752 0.090235 0.020 Uiso calc 1 . .
C C4 0.3423(5) 0.3169(3) 0.1952(3) 0.0194(8) Uani d 1 . .
H H4A 0.259820 0.343109 0.229549 0.023 Uiso calc 1 . .
C C5 0.5036(5) 0.3754(3) 0.2021(3) 0.0170(7) Uani d 1 . .
H H5A 0.551554 0.449334 0.242324 0.020 Uiso calc 1 . .
C C6 0.8516(6) 0.2832(4) 0.0182(4) 0.0258(9) Uani d 1 . .
H H6A 0.773894 0.237713 -0.034755 0.039 Uiso calc 1 . .
H H6B 0.946750 0.320007 -0.009698 0.039 Uiso calc 1 . .
H H6C 0.879493 0.234315 0.067481 0.039 Uiso calc 1 . .
C C7 0.9080(5) 0.4833(4) 0.1805(4) 0.0259(9) Uani d 1 . .
H H7A 0.935861 0.435704 0.231009 0.039 Uiso calc 1 . .
H H7B 1.003659 0.521095 0.153741 0.039 Uiso calc 1 . .
H H7C 0.859331 0.540147 0.210342 0.039 Uiso calc 1 . .
C C8 0.7126(6) 0.4851(4) -0.0173(4) 0.0284(10) Uani d 1 . .
H H8A 0.637627 0.438442 -0.070950 0.043 Uiso calc 1 . .
H H8B 0.664218 0.541988 0.012768 0.043 Uiso calc 1 . .
H H8C 0.808545 0.522937 -0.043833 0.043 Uiso calc 1 . .
C C9 0.5445(4) 0.2558(3) 0.4617(3) 0.0139(6) Uani d 1 . .
C C10 0.5031(4) 0.1358(3) 0.4589(3) 0.0129(6) Uani d 1 . .
H H10A 0.566960 0.090586 0.496241 0.016 Uiso calc 1 . .
C C11 0.3457(4) 0.0938(3) 0.4159(3) 0.0148(7) Uani d 1 . .
H H11A 0.280490 0.015468 0.418243 0.018 Uiso calc 1 . .
C C12 0.2877(4) 0.1864(3) 0.3859(3) 0.0159(7) Uani d 1 . .
H H12A 0.174487 0.184244 0.363546 0.019 Uiso calc 1 . .
C C13 0.4089(5) 0.2856(3) 0.4155(3) 0.0156(7) Uani d 1 . .
H H13 0.400650 0.360371 0.406008 0.019 Uiso calc 1 . .
C C14 0.7834(5) 0.4881(3) 0.4818(4) 0.0236(9) Uani d 1 . .
H H14A 0.694252 0.523095 0.467930 0.035 Uiso calc 1 . .
H H14B 0.867433 0.540488 0.526781 0.035 Uiso calc 1 . .
H H14C 0.823995 0.470669 0.419794 0.035 Uiso calc 1 . .
C C15 0.6386(6) 0.3890(4) 0.6594(3) 0.0269(9) Uani d 1 . .
H H15A 0.553651 0.428013 0.645944 0.040 Uiso calc 1 . .
H H15B 0.597529 0.319142 0.688904 0.040 Uiso calc 1 . .
H H15C 0.724665 0.438154 0.705407 0.040 Uiso calc 1 . .
C C16 0.8764(5) 0.2804(4) 0.5706(3) 0.0226(8) Uani d 1 . .
H H16A 0.965381 0.332556 0.612059 0.034 Uiso calc 1 . .
H H16B 0.836522 0.215057 0.606193 0.034 Uiso calc 1 . .
H H16C 0.911947 0.254911 0.509097 0.034 Uiso calc 1 . .
C C17 0.6012(4) -0.0360(3) 0.2171(3) 0.0128(6) Uani d 1 . .
C C18 0.4764(5) -0.0648(3) 0.2755(3) 0.0140(6) Uani d 1 . .
H H18 0.485999 -0.088223 0.340226 0.017 Uiso calc 1 . .
C C19 0.3343(4) -0.0530(3) 0.2215(3) 0.0153(7) Uani d 1 . .
H H19 0.232617 -0.068713 0.243279 0.018 Uiso calc 1 . .
C C20 0.3699(4) -0.0141(3) 0.1306(3) 0.0145(7) Uani d 1 . .
H H20A 0.290811 -0.013775 0.072251 0.017 Uiso calc 1 . .
C C21 0.5350(4) -0.0017(3) 0.1283(3) 0.0130(6) Uani d 1 . .
H H21A 0.589324 0.009939 0.067662 0.016 Uiso calc 1 . .
C C22 0.8854(5) -0.0487(4) 0.3683(3) 0.0238(9) Uani d 1 . .
H H22A 0.904791 0.031903 0.390761 0.036 Uiso calc 1 . .
H H22B 0.811913 -0.092648 0.408388 0.036 Uiso calc 1 . .
H H22C 0.985486 -0.072076 0.375288 0.036 Uiso calc 1 . .
C C23 0.7622(7) -0.2283(4) 0.1955(4) 0.0334(11) Uani d 1 . .
H H23A 0.716059 -0.243268 0.125928 0.050 Uiso calc 1 . .
H H23B 0.862889 -0.250933 0.203265 0.050 Uiso calc 1 . .
H H23C 0.689316 -0.271505 0.236365 0.050 Uiso calc 1 . .
C C24 0.9339(5) 0.0070(4) 0.1537(4) 0.0277(10) Uani d 1 . .
H H24A 0.883975 -0.008159 0.084891 0.042 Uiso calc 1 . .
H H24B 0.954902 0.088142 0.174393 0.042 Uiso calc 1 . .
H H24C 1.033665 -0.016878 0.159288 0.042 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B1 U1 C21 . . 91.29(14) ?
B1 U1 C10 . . 88.27(13) ?
C21 U1 C10 . . 121.25(11) ?
B1 U1 C20 . . 121.42(14) ?
C21 U1 C20 . . 30.15(11) ?
C10 U1 C20 . . 116.28(11) ?
B1 U1 C5 . . 89.68(13) ?
C21 U1 C5 . . 119.23(12) ?
C10 U1 C5 . . 119.52(12) ?
C20 U1 C5 . . 115.78(12) ?
B1 U1 C12 . . 128.78(14) ?
C21 U1 C12 . . 131.96(12) ?
C10 U1 C12 . . 48.97(11) ?
C20 U1 C12 . . 104.45(12) ?
C5 U1 C12 . . 89.90(12) ?
B1 U1 C11 . . 117.73(13) ?
C21 U1 C11 . . 113.80(11) ?
C10 U1 C11 . . 29.63(11) ?
C20 U1 C11 . . 95.57(11) ?
C5 U1 C11 . . 118.89(12) ?
C12 U1 C11 . . 29.73(11) ?
B1 U1 C4 . . 119.54(13) ?
C21 U1 C4 . . 115.96(13) ?
C10 U1 C4 . . 114.79(12) ?
C20 U1 C4 . . 98.00(13) ?
C5 U1 C4 . . 29.91(11) ?
C12 U1 C4 . . 70.43(12) ?
C11 U1 C4 . . 99.66(12) ?
B1 U1 C3 . . 129.05(13) ?
C21 U1 C3 . . 87.02(12) ?
C10 U1 C3 . . 134.56(12) ?
C20 U1 C3 . . 69.70(12) ?
C5 U1 C3 . . 49.08(12) ?
C12 U1 C3 . . 85.59(12) ?
C11 U1 C3 . . 109.24(11) ?
C4 U1 C3 . . 29.34(13) ?
B1 U1 H1A . . 22.4(14) ?
C21 U1 H1A . . 110.3(14) ?
C10 U1 H1A . . 88.4(14) ?
C20 U1 H1A . . 139.8(14) ?
C5 U1 H1A . . 70.3(13) ?
C12 U1 H1A . . 115.5(14) ?
C11 U1 H1A . . 116.7(14) ?
C4 U1 H1A . . 99.3(13) ?
C3 U1 H1A . . 116.2(13) ?
B1 U1 H1B . . 26.5(14) ?
C21 U1 H1B . . 70.8(14) ?
C10 U1 H1B . . 113.0(14) ?
C20 U1 H1B . . 100.0(14) ?
C5 U1 H1B . . 85.6(13) ?
C12 U1 H1B . . 154.6(14) ?
C11 U1 H1B . . 141.1(13) ?
C4 U1 H1B . . 113.1(13) ?
C3 U1 H1B . . 109.6(13) ?
H1A U1 H1B . . 39.9(19) ?
B1 U1 H1C . . 25.8(13) ?
C21 U1 H1C . . 90.4(14) ?
C10 U1 H1C . . 66.9(14) ?
C20 U1 H1C . . 116.7(13) ?
C5 U1 H1C . . 112.4(13) ?
C12 U1 H1C . . 114.2(14) ?
C11 U1 H1C . . 94.8(13) ?
C4 U1 H1C . . 140.7(13) ?
C3 U1 H1C . . 154.7(13) ?
H1A U1 H1C . . 42.1(18) ?
H1B U1 H1C . . 46.4(18) ?
U1 B1 H1A . . 66(3) ?
U1 B1 H1B . . 66(3) ?
H1A B1 H1B . . 97(4) ?
U1 B1 H1C . . 67(3) ?
H1A B1 H1C . . 107(4) ?
H1B B1 H1C . . 110(4) ?
U1 B1 H1D . . 174(3) ?
H1A B1 H1D . . 108(4) ?
H1B B1 H1D . . 115(4) ?
H1C B1 H1D . . 118(4) ?
C7 Si1 C8 . . 109.1(2) ?
C7 Si1 C6 . . 111.5(2) ?
C8 Si1 C6 . . 108.4(2) ?
C7 Si1 C1 . . 110.74(19) ?
C8 Si1 C1 . . 106.02(19) ?
C6 Si1 C1 . . 110.83(18) ?
C16 Si2 C9 . . 109.96(19) ?
C16 Si2 C15 . . 107.7(2) ?
C9 Si2 C15 . . 105.7(2) ?
C16 Si2 C14 . . 113.1(2) ?
C9 Si2 C14 . . 111.05(19) ?
C15 Si2 C14 . . 109.0(2) ?
C22 Si3 C23 . . 108.2(2) ?
C22 Si3 C17 . . 111.93(19) ?
C23 Si3 C17 . . 107.1(2) ?
C22 Si3 C24 . . 111.8(2) ?
C23 Si3 C24 . . 108.4(3) ?
C17 Si3 C24 . . 109.23(18) ?
C2 C1 C5 . . 105.6(3) ?
C2 C1 Si1 . . 126.1(3) ?
C5 C1 Si1 . . 126.4(3) ?
C1 C2 C3 . . 109.7(4) ?
C1 C2 H2 . . 125.2 ?
C3 C2 H2 . . 125.2 ?
C4 C3 C2 . . 107.5(3) ?
C4 C3 U1 . . 75.3(2) ?
C2 C3 U1 . . 75.9(2) ?
C4 C3 H3A . . 125.5 ?
C2 C3 H3A . . 125.5 ?
U1 C3 H3A . . 125.5 ?
C3 C4 C5 . . 108.4(4) ?
C3 C4 U1 . . 75.3(2) ?
C5 C4 U1 . . 74.4(2) ?
C3 C4 H4A . . 125.3 ?
C5 C4 H4A . . 125.3 ?
U1 C4 H4A . . 125.3 ?
C4 C5 C1 . . 108.8(4) ?
C4 C5 U1 . . 75.7(2) ?
C1 C5 U1 . . 77.6(2) ?
C4 C5 H5A . . 124.8 ?
C1 C5 H5A . . 124.8 ?
U1 C5 H5A . . 124.8 ?
Si1 C6 H6A . . 109.5 ?
Si1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
Si1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
Si1 C7 H7A . . 109.5 ?
Si1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
Si1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
Si1 C8 H8A . . 109.5 ?
Si1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
Si1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C13 C9 C10 . . 105.6(3) ?
C13 C9 Si2 . . 125.9(3) ?
C10 C9 Si2 . . 126.4(3) ?
C11 C10 C9 . . 109.8(3) ?
C11 C10 U1 . . 76.0(2) ?
C9 C10 U1 . . 77.7(2) ?
C11 C10 H10A . . 124.4 ?
C9 C10 H10A . . 124.4 ?
U1 C10 H10A . . 124.4 ?
C10 C11 C12 . . 107.6(3) ?
C10 C11 U1 . . 74.3(2) ?
C12 C11 U1 . . 74.9(2) ?
C10 C11 H11A . . 125.7 ?
C12 C11 H11A . . 125.7 ?
U1 C11 H11A . . 125.7 ?
C11 C12 C13 . . 107.6(3) ?
C11 C12 U1 . . 75.4(2) ?
C13 C12 U1 . . 76.6(2) ?
C11 C12 H12A . . 125.4 ?
C13 C12 H12A . . 125.4 ?
U1 C12 H12A . . 125.4 ?
C12 C13 C9 . . 109.4(3) ?
C12 C13 H13 . . 125.3 ?
C9 C13 H13 . . 125.3 ?
Si2 C14 H14A . . 109.5 ?
Si2 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
Si2 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Si2 C15 H15A . . 109.5 ?
Si2 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si2 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Si2 C16 H16A . . 109.5 ?
Si2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
Si2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 C21 . . 106.5(3) ?
C18 C17 Si3 . . 126.3(3) ?
C21 C17 Si3 . . 125.2(3) ?
C17 C18 C19 . . 108.8(3) ?
C17 C18 H18 . . 125.6 ?
C19 C18 H18 . . 125.6 ?
C20 C19 C18 . . 108.2(3) ?
C20 C19 H19 . . 125.9 ?
C18 C19 H19 . . 125.9 ?
C19 C20 C21 . . 107.5(3) ?
C19 C20 U1 . . 77.0(2) ?
C21 C20 U1 . . 74.8(2) ?
C19 C20 H20A . . 125.5 ?
C21 C20 H20A . . 125.5 ?
U1 C20 H20A . . 125.5 ?
C20 C21 C17 . . 109.0(3) ?
C20 C21 U1 . . 75.0(2) ?
C17 C21 U1 . . 78.9(2) ?
C20 C21 H21A . . 124.6 ?
C17 C21 H21A . . 124.6 ?
U1 C21 H21A . . 124.6 ?
Si3 C22 H22A . . 109.5 ?
Si3 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
Si3 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
Si3 C23 H23A . . 109.5 ?
Si3 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
Si3 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
Si3 C24 H24A . . 109.5 ?
Si3 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
Si3 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 B1 . 2.568(4) ?
U1 C21 . 2.731(4) ?
U1 C10 . 2.732(4) ?
U1 C20 . 2.733(4) ?
U1 C5 . 2.740(4) ?
U1 C12 . 2.748(4) ?
U1 C11 . 2.754(3) ?
U1 C4 . 2.755(4) ?
U1 C3 . 2.755(4) ?
U1 H1A . 2.35(5) ?
U1 H1B . 2.35(5) ?
U1 H1C . 2.36(5) ?
B1 H1A . 0.98(6) ?
B1 H1B . 1.15(6) ?
B1 H1C . 1.12(5) ?
B1 H1D . 1.11(5) ?
Si1 C7 . 1.868(5) ?
Si1 C8 . 1.871(4) ?
Si1 C6 . 1.872(5) ?
Si1 C1 . 1.877(4) ?
Si2 C16 . 1.867(4) ?
Si2 C9 . 1.871(4) ?
Si2 C15 . 1.873(5) ?
Si2 C14 . 1.877(4) ?
Si3 C22 . 1.867(5) ?
Si3 C23 . 1.873(5) ?
Si3 C17 . 1.876(4) ?
Si3 C24 . 1.884(5) ?
C1 C2 . 1.418(5) ?
C1 C5 . 1.432(6) ?
C2 C3 . 1.420(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.396(6) ?
C3 H3A . 1.0000 ?
C4 C5 . 1.418(5) ?
C4 H4A . 1.0000 ?
C5 H5A . 1.0000 ?
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 C13 . 1.419(5) ?
C9 C10 . 1.424(5) ?
C10 C11 . 1.403(5) ?
C10 H10A . 1.0000 ?
C11 C12 . 1.411(5) ?
C11 H11A . 1.0000 ?
C12 C13 . 1.417(5) ?
C12 H12A . 1.0000 ?
C13 H13 . 0.9500 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.415(5) ?
C17 C21 . 1.421(5) ?
C18 C19 . 1.420(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.402(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.421(5) ?
C20 H20A . 1.0000 ?
C21 H21A . 1.0000 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 Si1 C1 C2 . . . . -164.8(3) ?
C8 Si1 C1 C2 . . . . 76.9(4) ?
C6 Si1 C1 C2 . . . . -40.5(4) ?
C7 Si1 C1 C5 . . . . 33.1(4) ?
C8 Si1 C1 C5 . . . . -85.2(4) ?
C6 Si1 C1 C5 . . . . 157.4(3) ?
C5 C1 C2 C3 . . . . 1.5(4) ?
Si1 C1 C2 C3 . . . . -163.6(3) ?
C1 C2 C3 C4 . . . . 0.3(4) ?
C1 C2 C3 U1 . . . . -69.1(3) ?
C2 C3 C4 C5 . . . . -2.0(4) ?
U1 C3 C4 C5 . . . . 67.7(3) ?
C2 C3 C4 U1 . . . . -69.7(3) ?
C3 C4 C5 C1 . . . . 3.0(4) ?
U1 C4 C5 C1 . . . . 71.3(3) ?
C3 C4 C5 U1 . . . . -68.3(3) ?
C2 C1 C5 C4 . . . . -2.8(4) ?
Si1 C1 C5 C4 . . . . 162.3(3) ?
C2 C1 C5 U1 . . . . 67.2(2) ?
Si1 C1 C5 U1 . . . . -127.7(3) ?
C16 Si2 C9 C13 . . . . -172.4(3) ?
C15 Si2 C9 C13 . . . . 71.6(4) ?
C14 Si2 C9 C13 . . . . -46.5(4) ?
C16 Si2 C9 C10 . . . . 26.8(4) ?
C15 Si2 C9 C10 . . . . -89.2(4) ?
C14 Si2 C9 C10 . . . . 152.7(3) ?
C13 C9 C10 C11 . . . . -2.1(4) ?
Si2 C9 C10 C11 . . . . 161.8(3) ?
C13 C9 C10 U1 . . . . 68.0(3) ?
Si2 C9 C10 U1 . . . . -128.1(3) ?
C9 C10 C11 C12 . . . . 3.1(4) ?
U1 C10 C11 C12 . . . . -68.1(3) ?
C9 C10 C11 U1 . . . . 71.2(3) ?
C10 C11 C12 C13 . . . . -2.8(4) ?
U1 C11 C12 C13 . . . . -70.5(3) ?
C10 C11 C12 U1 . . . . 67.7(3) ?
C11 C12 C13 C9 . . . . 1.6(4) ?
U1 C12 C13 C9 . . . . -68.1(3) ?
C10 C9 C13 C12 . . . . 0.3(4) ?
Si2 C9 C13 C12 . . . . -163.7(3) ?
C22 Si3 C17 C18 . . . . -45.2(4) ?
C23 Si3 C17 C18 . . . . 73.3(4) ?
C24 Si3 C17 C18 . . . . -169.5(4) ?
C22 Si3 C17 C21 . . . . 153.2(3) ?
C23 Si3 C17 C21 . . . . -88.3(4) ?
C24 Si3 C17 C21 . . . . 28.9(4) ?
C21 C17 C18 C19 . . . . 2.5(4) ?
Si3 C17 C18 C19 . . . . -161.9(3) ?
C17 C18 C19 C20 . . . . -1.5(4) ?
C18 C19 C20 C21 . . . . 0.0(4) ?
C18 C19 C20 U1 . . . . -69.3(3) ?
C19 C20 C21 C17 . . . . 1.6(4) ?
U1 C20 C21 C17 . . . . 72.3(3) ?
C19 C20 C21 U1 . . . . -70.8(3) ?
C18 C17 C21 C20 . . . . -2.5(4) ?
Si3 C17 C21 C20 . . . . 162.1(3) ?
C18 C17 C21 U1 . . . . 67.2(3) ?
Si3 C17 C21 U1 . . . . -128.1(3) ?

_cod_database_fobs_code 2243782
