#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314789.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_4314789
loop_
_publ_author_name
'Brian S. Newell'
'Anthony K. Rappé'
'Matthew P. Shores'
_publ_contact_author_address
;Department of Chemistry
Colorado State University
Fort Collins, CO 80521
;
_publ_contact_author_email       shores@lamar.colostate.edu
_publ_contact_author_fax         011(970)4911801
_publ_contact_author_name        'Matthew P. Shores'
_publ_contact_author_phone       011(970)4916033
_publ_section_title
;
 Experimental Evidence for Magnetic Exchange in Di- and Trinuclear
 Uranium(IV) Ethynylbenzene Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1595
_journal_page_last               1606
_journal_paper_doi               10.1021/ic901986w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C44 H75 Li N4 O Si3 U'
_chemical_formula_sum            'C44 H75 Li N4 O Si3 U'
_chemical_formula_weight         1005.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Bruker SHELXTL'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6808(3)
_cell_length_b                   18.0721(4)
_cell_length_c                   18.8132(3)
_cell_measurement_reflns_used    9258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.78
_cell_measurement_theta_min      2.50
_cell_volume                     4960.72(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            110956
_diffrn_reflns_theta_full        32.83
_diffrn_reflns_theta_max         32.83
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.378
_exptl_absorpt_correction_T_max  0.7691
_exptl_absorpt_correction_T_min  0.5209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.821
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         18303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0215P)²+1.6134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                13088
_reflns_number_total             18303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901986w_si_002_3.cif
_cod_data_source_block           msn130
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4314789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.310982(6) 0.206845(5) 0.769666(4) 0.01411(2) Uani 1 1 d . . .
O1 O -0.00365(13) 0.25130(11) 0.87404(10) 0.0317(5) Uani 1 1 d . . .
Si1 Si 0.52391(5) 0.21949(4) 0.87580(3) 0.01836(15) Uani 1 1 d . . .
Si2 Si 0.25310(5) 0.02391(4) 0.82128(3) 0.01835(14) Uani 1 1 d . . .
Si3 Si 0.27959(5) 0.37729(4) 0.66616(3) 0.01849(14) Uani 1 1 d . . .
N1 N 0.46344(13) 0.23238(12) 0.79300(10) 0.0177(4) Uani 1 1 d . . .
N2 N 0.31991(13) 0.08019(12) 0.77361(10) 0.0185(4) Uani 1 1 d . . .
N3 N 0.28861(13) 0.28267(11) 0.67490(10) 0.0185(4) Uani 1 1 d . . .
N4 N 0.40009(13) 0.15755(11) 0.66348(10) 0.0167(4) Uani 1 1 d . . .
C1 C 0.51558(16) 0.23678(15) 0.73002(12) 0.0214(5) Uani 1 1 d . . .
H1A H 0.5805 0.2419 0.7458 0.026 Uiso 1 1 calc R . .
H1B H 0.4961 0.2799 0.7015 0.026 Uiso 1 1 calc R . .
C2 C 0.49925(17) 0.16728(15) 0.68509(12) 0.0219(5) Uani 1 1 d . . .
H2A H 0.5314 0.1711 0.6429 0.026 Uiso 1 1 calc R . .
H2B H 0.5230 0.1246 0.7125 0.026 Uiso 1 1 calc R . .
C3 C 0.37421(17) 0.03923(15) 0.72436(12) 0.0215(5) Uani 1 1 d . . .
H3A H 0.3489 -0.0100 0.7163 0.026 Uiso 1 1 calc R . .
H3B H 0.4369 0.0342 0.7462 0.026 Uiso 1 1 calc R . .
C4 C 0.37327(18) 0.07933(14) 0.65324(12) 0.0220(5) Uani 1 1 d . . .
H4A H 0.4152 0.0550 0.6244 0.026 Uiso 1 1 calc R . .
H4B H 0.3123 0.0767 0.6276 0.026 Uiso 1 1 calc R . .
C5 C 0.27785(17) 0.23723(15) 0.60920(12) 0.0211(5) Uani 1 1 d . . .
H5A H 0.2576 0.2681 0.5683 0.025 Uiso 1 1 calc R . .
H5B H 0.2320 0.1992 0.6132 0.025 Uiso 1 1 calc R . .
C6 C 0.36899(17) 0.20166(15) 0.59893(12) 0.0210(5) Uani 1 1 d . . .
H6A H 0.3622 0.1699 0.5571 0.025 Uiso 1 1 calc R . .
H6B H 0.4139 0.2395 0.5917 0.025 Uiso 1 1 calc R . .
C7 C 0.44080(17) 0.18643(15) 0.93782(13) 0.0227(6) Uani 1 1 d . . .
H7A H 0.3981 0.2253 0.9449 0.034 Uiso 1 1 calc R . .
H7B H 0.4736 0.1730 0.9829 0.034 Uiso 1 1 calc R . .
H7C H 0.4082 0.1441 0.9173 0.034 Uiso 1 1 calc R . .
C8 C 0.61452(18) 0.14645(16) 0.87180(14) 0.0286(6) Uani 1 1 d . . .
H8A H 0.5861 0.1006 0.8560 0.043 Uiso 1 1 calc R . .
H8B H 0.6472 0.1400 0.9185 0.043 Uiso 1 1 calc R . .
H8C H 0.6564 0.1615 0.8389 0.043 Uiso 1 1 calc R . .
C9 C 0.57999(17) 0.30757(15) 0.91546(12) 0.0221(6) Uani 1 1 d . . .
C10 C 0.6472(2) 0.33896(18) 0.86591(14) 0.0358(8) Uani 1 1 d . . .
H10A H 0.6141 0.3526 0.8209 0.054 Uiso 1 1 calc R . .
H10B H 0.6921 0.3021 0.8582 0.054 Uiso 1 1 calc R . .
H10C H 0.6772 0.3818 0.8877 0.054 Uiso 1 1 calc R . .
C11 C 0.5069(2) 0.36639(16) 0.92494(16) 0.0362(7) Uani 1 1 d . . .
H11A H 0.5361 0.4107 0.9442 0.054 Uiso 1 1 calc R . .
H11B H 0.4658 0.3482 0.9572 0.054 Uiso 1 1 calc R . .
H11C H 0.4732 0.3770 0.8794 0.054 Uiso 1 1 calc R . .
C12 C 0.63254(18) 0.29199(17) 0.98917(12) 0.0288(6) Uani 1 1 d . . .
H12A H 0.6581 0.3373 1.0092 0.043 Uiso 1 1 calc R . .
H12B H 0.6810 0.2574 0.9841 0.043 Uiso 1 1 calc R . .
H12C H 0.5914 0.2716 1.0203 0.043 Uiso 1 1 calc R . .
C13 C 0.16374(18) -0.02489(16) 0.75816(14) 0.0275(6) Uani 1 1 d . . .
H13A H 0.1236 0.0110 0.7336 0.041 Uiso 1 1 calc R . .
H13B H 0.1288 -0.0577 0.7848 0.041 Uiso 1 1 calc R . .
H13C H 0.1934 -0.0529 0.7239 0.041 Uiso 1 1 calc R . .
C14 C 0.19251(18) 0.08276(15) 0.88408(13) 0.0253(6) Uani 1 1 d . . .
H14A H 0.2362 0.1142 0.9112 0.038 Uiso 1 1 calc R . .
H14B H 0.1634 0.0514 0.9161 0.038 Uiso 1 1 calc R . .
H14C H 0.1470 0.1126 0.8570 0.038 Uiso 1 1 calc R . .
C15 C 0.31950(17) -0.05059(14) 0.87821(12) 0.0205(5) Uani 1 1 d . . .
C16 C 0.40101(18) -0.01709(15) 0.92514(13) 0.0265(6) Uani 1 1 d . . .
H16A H 0.4318 -0.0552 0.9542 0.040 Uiso 1 1 calc R . .
H16B H 0.3795 0.0204 0.9554 0.040 Uiso 1 1 calc R . .
H16C H 0.4428 0.0045 0.8953 0.040 Uiso 1 1 calc R . .
C17 C 0.3561(2) -0.11225(15) 0.83296(14) 0.0290(6) Uani 1 1 d . . .
H17A H 0.4023 -0.0925 0.8060 0.044 Uiso 1 1 calc R . .
H17B H 0.3067 -0.1319 0.8007 0.044 Uiso 1 1 calc R . .
H17C H 0.3820 -0.1509 0.8638 0.044 Uiso 1 1 calc R . .
C18 C 0.2543(2) -0.08666(16) 0.92734(14) 0.0294(6) Uani 1 1 d . . .
H18A H 0.2840 -0.1285 0.9513 0.044 Uiso 1 1 calc R . .
H18B H 0.1994 -0.1027 0.8991 0.044 Uiso 1 1 calc R . .
H18C H 0.2390 -0.0512 0.9621 0.044 Uiso 1 1 calc R . .
C19 C 0.34196(19) 0.41083(16) 0.59060(13) 0.0281(6) Uani 1 1 d . . .
H19A H 0.4046 0.3947 0.5979 0.042 Uiso 1 1 calc R . .
H19B H 0.3400 0.4639 0.5889 0.042 Uiso 1 1 calc R . .
H19C H 0.3132 0.3911 0.5463 0.042 Uiso 1 1 calc R . .
C20 C 0.33566(18) 0.42145(15) 0.74961(13) 0.0235(5) Uani 1 1 d . . .
H20A H 0.3065 0.4045 0.7899 0.035 Uiso 1 1 calc R . .
H20B H 0.3299 0.4742 0.7457 0.035 Uiso 1 1 calc R . .
H20C H 0.3994 0.4082 0.7561 0.035 Uiso 1 1 calc R . .
C21 C 0.15507(18) 0.40969(15) 0.64898(13) 0.0236(6) Uani 1 1 d . . .
C22 C 0.1497(2) 0.49195(17) 0.62722(16) 0.0374(7) Uani 1 1 d . . .
H22A H 0.0869 0.5079 0.6228 0.056 Uiso 1 1 calc R . .
H22B H 0.1738 0.4981 0.5822 0.056 Uiso 1 1 calc R . .
H22C H 0.1849 0.5210 0.6631 0.056 Uiso 1 1 calc R . .
C23 C 0.10688(18) 0.39908(17) 0.71695(14) 0.0300(6) Uani 1 1 d . . .
H23A H 0.1383 0.4272 0.7554 0.045 Uiso 1 1 calc R . .
H23B H 0.1077 0.3476 0.7297 0.045 Uiso 1 1 calc R . .
H23C H 0.0446 0.4158 0.7081 0.045 Uiso 1 1 calc R . .
C24 C 0.10277(19) 0.36338(18) 0.58863(15) 0.0345(7) Uani 1 1 d . . .
H24A H 0.0404 0.3801 0.5806 0.052 Uiso 1 1 calc R . .
H24B H 0.1039 0.3122 0.6023 0.052 Uiso 1 1 calc R . .
H24C H 0.1315 0.3691 0.5455 0.052 Uiso 1 1 calc R . .
C25 C 0.13533(18) 0.18863(14) 0.73733(13) 0.0216(5) Uani 1 1 d . . .
C26 C 0.05328(18) 0.18162(14) 0.72019(13) 0.0209(5) Uani 1 1 d . . .
C27 C -0.04393(17) 0.17130(15) 0.69954(12) 0.0207(5) Uani 1 1 d . . .
C28 C -0.08428(19) 0.10274(17) 0.70723(16) 0.0342(7) Uani 1 1 d . . .
H28 H -0.0483 0.0629 0.7246 0.041 Uiso 1 1 calc R . .
C29 C -0.0992(2) 0.22888(18) 0.67211(18) 0.0415(8) Uani 1 1 d . . .
H29 H -0.0735 0.2751 0.6658 0.050 Uiso 1 1 calc R . .
C30 C -0.1778(2) 0.09295(19) 0.68928(17) 0.0419(8) Uani 1 1 d . . .
H30 H -0.2040 0.0467 0.6948 0.050 Uiso 1 1 calc R . .
C31 C -0.1927(2) 0.2185(2) 0.6539(2) 0.0495(10) Uani 1 1 d . . .
H31 H -0.2288 0.2577 0.6352 0.059 Uiso 1 1 calc R . .
C32 C -0.23178(19) 0.15112(19) 0.66341(15) 0.0369(8) Uani 1 1 d . . .
H32 H -0.2946 0.1447 0.6524 0.044 Uiso 1 1 calc R . .
C33 C 0.24492(17) 0.28067(14) 0.86830(13) 0.0213(5) Uani 1 1 d . . .
C34 C 0.21634(16) 0.32615(15) 0.90847(12) 0.0195(5) Uani 1 1 d . . .
C35 C 0.18711(17) 0.38291(15) 0.95524(12) 0.0213(5) Uani 1 1 d . . .
C36 C 0.2217(2) 0.45430(17) 0.95267(15) 0.0378(7) Uani 1 1 d . . .
H36 H 0.2646 0.4653 0.9214 0.045 Uiso 1 1 calc R . .
C37 C 0.12461(18) 0.36763(16) 1.00360(13) 0.0252(6) Uani 1 1 d . . .
H37 H 0.1014 0.3200 1.0065 0.030 Uiso 1 1 calc R . .
C38 C 0.1926(3) 0.50921(18) 0.99646(18) 0.0479(9) Uani 1 1 d . . .
H38 H 0.2152 0.5571 0.9935 0.058 Uiso 1 1 calc R . .
C39 C 0.0963(2) 0.42312(18) 1.04792(14) 0.0323(7) Uani 1 1 d . . .
H39 H 0.0542 0.4125 1.0800 0.039 Uiso 1 1 calc R . .
C40 C 0.1309(2) 0.49362(18) 1.04403(15) 0.0408(8) Uani 1 1 d . . .
H40 H 0.1124 0.5306 1.0736 0.049 Uiso 1 1 calc R . .
C41 C -0.0638(2) 0.31206(18) 0.88459(19) 0.0421(8) Uani 1 1 d . . .
H41A H -0.1091 0.3181 0.8434 0.051 Uiso 1 1 calc R . .
H41B H -0.0294 0.3577 0.8922 0.051 Uiso 1 1 calc R . .
C42 C -0.0443(3) 0.18559(19) 0.9006(2) 0.0490(9) Uani 1 1 d . . .
H42A H 0.0019 0.1570 0.9295 0.059 Uiso 1 1 calc R . .
H42B H -0.0699 0.1550 0.8609 0.059 Uiso 1 1 calc R . .
C43 C -0.1089(2) 0.2920(2) 0.9498(2) 0.0501(9) Uani 1 1 d . . .
H43A H -0.1687 0.3151 0.9489 0.060 Uiso 1 1 calc R . .
H43B H -0.0714 0.3065 0.9932 0.060 Uiso 1 1 calc R . .
C44 C -0.1172(2) 0.2084(2) 0.9441(2) 0.0567(10) Uani 1 1 d . . .
H44A H -0.1083 0.1858 0.9911 0.068 Uiso 1 1 calc R . .
H44B H -0.1771 0.1944 0.9210 0.068 Uiso 1 1 calc R . .
Li1 Li 0.1047(3) 0.2515(3) 0.8298(3) 0.0363(12) 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'
Li Li -0.0003 0.0001 '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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 U1 N1 94.80(7) . . ?
N3 U1 N2 129.65(7) . . ?
N1 U1 N2 98.30(7) . . ?
N3 U1 C33 102.92(8) . . ?
N1 U1 C33 101.39(7) . . ?
N2 U1 C33 121.41(7) . . ?
N3 U1 C25 80.65(7) . . ?
N1 U1 C25 175.05(8) . . ?
N2 U1 C25 86.16(8) . . ?
C33 U1 C25 77.91(8) . . ?
N3 U1 N4 69.43(7) . . ?
N1 U1 N4 70.03(6) . . ?
N2 U1 N4 70.06(6) . . ?
C33 U1 N4 167.32(7) . . ?
C25 U1 N4 109.81(7) . . ?
N3 U1 Li1 93.52(11) . . ?
N1 U1 Li1 140.31(10) . . ?
N2 U1 Li1 105.81(11) . . ?
C33 U1 Li1 39.00(10) . . ?
C25 U1 Li1 38.95(10) . . ?
N4 U1 Li1 148.07(9) . . ?
C41 O1 C42 107.3(2) . . ?
C41 O1 Li1 128.7(3) . . ?
C42 O1 Li1 124.0(3) . . ?
N1 Si1 C7 107.46(11) . . ?
N1 Si1 C8 110.78(11) . . ?
C7 Si1 C8 108.22(12) . . ?
N1 Si1 C9 113.49(11) . . ?
C7 Si1 C9 107.75(11) . . ?
C8 Si1 C9 108.97(12) . . ?
N2 Si2 C14 109.10(11) . . ?
N2 Si2 C13 110.05(11) . . ?
C14 Si2 C13 108.34(13) . . ?
N2 Si2 C15 114.82(10) . . ?
C14 Si2 C15 106.98(11) . . ?
C13 Si2 C15 107.34(12) . . ?
N3 Si3 C20 108.77(11) . . ?
N3 Si3 C19 110.78(11) . . ?
C20 Si3 C19 106.99(12) . . ?
N3 Si3 C21 112.47(11) . . ?
C20 Si3 C21 109.58(12) . . ?
C19 Si3 C21 108.11(12) . . ?
C1 N1 Si1 118.06(15) . . ?
C1 N1 U1 116.09(14) . . ?
Si1 N1 U1 122.95(10) . . ?
C3 N2 Si2 113.86(16) . . ?
C3 N2 U1 120.67(15) . . ?
Si2 N2 U1 124.72(10) . . ?
C5 N3 Si3 118.16(16) . . ?
C5 N3 U1 108.54(15) . . ?
Si3 N3 U1 133.27(10) . . ?
C4 N4 C2 113.0(2) . . ?
C4 N4 C6 110.80(18) . . ?
C2 N4 C6 111.48(19) . . ?
C4 N4 U1 105.83(13) . . ?
C2 N4 U1 107.76(13) . . ?
C6 N4 U1 107.63(14) . . ?
N1 C1 C2 109.7(2) . . ?
N4 C2 C1 110.0(2) . . ?
N2 C3 C4 111.0(2) . . ?
N4 C4 C3 111.45(19) . . ?
N3 C5 C6 109.15(19) . . ?
N4 C6 C5 108.66(19) . . ?
C11 C9 C12 108.0(2) . . ?
C11 C9 C10 108.5(2) . . ?
C12 C9 C10 108.8(2) . . ?
C11 C9 Si1 110.31(18) . . ?
C12 C9 Si1 110.63(18) . . ?
C10 C9 Si1 110.41(18) . . ?
C16 C15 C17 107.9(2) . . ?
C16 C15 C18 108.5(2) . . ?
C17 C15 C18 107.6(2) . . ?
C16 C15 Si2 111.16(18) . . ?
C17 C15 Si2 112.78(16) . . ?
C18 C15 Si2 108.65(17) . . ?
C23 C21 C22 109.0(2) . . ?
C23 C21 C24 107.8(2) . . ?
C22 C21 C24 108.7(2) . . ?
C23 C21 Si3 109.87(17) . . ?
C22 C21 Si3 111.11(19) . . ?
C24 C21 Si3 110.27(18) . . ?
C26 C25 Li1 88.9(2) . . ?
C26 C25 U1 177.8(2) . . ?
Li1 C25 U1 91.96(16) . . ?
C25 C26 C27 178.5(3) . . ?
C25 C26 Li1 61.52(19) . . ?
C27 C26 Li1 119.4(2) . . ?
C29 C27 C28 118.1(2) . . ?
C29 C27 C26 121.5(3) . . ?
C28 C27 C26 120.4(2) . . ?
C27 C28 C30 120.7(3) . . ?
C27 C29 C31 120.9(3) . . ?
C32 C30 C28 120.3(3) . . ?
C32 C31 C29 120.4(3) . . ?
C31 C32 C30 119.6(3) . . ?
C34 C33 Li1 89.5(2) . . ?
C34 C33 U1 169.1(2) . . ?
Li1 C33 U1 93.04(16) . . ?
C33 C34 C35 176.5(3) . . ?
C33 C34 Li1 60.98(19) . . ?
C35 C34 Li1 121.8(2) . . ?
C36 C35 C37 118.5(2) . . ?
C36 C35 C34 120.2(2) . . ?
C37 C35 C34 121.3(2) . . ?
C38 C36 C35 120.4(3) . . ?
C35 C37 C39 120.7(3) . . ?
C40 C38 C36 120.6(3) . . ?
C40 C39 C37 119.8(3) . . ?
C38 C40 C39 120.0(3) . . ?
O1 C41 C43 105.2(3) . . ?
O1 C42 C44 108.3(3) . . ?
C41 C43 C44 102.8(3) . . ?
C42 C44 C43 105.1(3) . . ?
O1 Li1 C25 128.1(3) . . ?
O1 Li1 C33 132.3(3) . . ?
C25 Li1 C33 97.0(2) . . ?
O1 Li1 C26 100.0(2) . . ?
C25 Li1 C26 29.63(11) . . ?
C33 Li1 C26 126.5(2) . . ?
O1 Li1 C34 105.9(2) . . ?
C25 Li1 C34 125.6(2) . . ?
C33 Li1 C34 29.49(11) . . ?
C26 Li1 C34 154.0(2) . . ?
O1 Li1 U1 164.9(3) . . ?
C25 Li1 U1 49.08(12) . . ?
C33 Li1 U1 47.97(12) . . ?
C26 Li1 U1 78.70(14) . . ?
C34 Li1 U1 77.09(13) . . ?
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
U1 N3 2.2437(19) . ?
U1 N1 2.2799(19) . ?
U1 N2 2.293(2) . ?
U1 C33 2.562(2) . ?
U1 C25 2.604(3) . ?
U1 N4 2.6597(19) . ?
U1 Li1 3.444(5) . ?
O1 C41 1.437(3) . ?
O1 C42 1.443(4) . ?
O1 Li1 1.875(5) . ?
Si1 N1 1.721(2) . ?
Si1 C7 1.877(2) . ?
Si1 C8 1.881(3) . ?
Si1 C9 1.906(3) . ?
Si2 N2 1.731(2) . ?
Si2 C14 1.884(3) . ?
Si2 C13 1.888(3) . ?
Si2 C15 1.918(3) . ?
Si3 N3 1.722(2) . ?
Si3 C20 1.869(2) . ?
Si3 C19 1.875(3) . ?
Si3 C21 1.913(3) . ?
N1 C1 1.482(3) . ?
N2 C3 1.485(3) . ?
N3 C5 1.478(3) . ?
N4 C4 1.474(3) . ?
N4 C2 1.478(3) . ?
N4 C6 1.482(3) . ?
C1 C2 1.518(4) . ?
C3 C4 1.520(3) . ?
C5 C6 1.516(3) . ?
C9 C11 1.534(4) . ?
C9 C12 1.536(3) . ?
C9 C10 1.539(3) . ?
C15 C16 1.531(3) . ?
C15 C17 1.535(3) . ?
C15 C18 1.546(3) . ?
C21 C23 1.540(3) . ?
C21 C22 1.542(4) . ?
C21 C24 1.545(4) . ?
C25 C26 1.219(3) . ?
C25 Li1 2.167(5) . ?
C26 C27 1.449(3) . ?
C26 Li1 2.464(6) . ?
C27 C29 1.384(4) . ?
C27 C28 1.388(4) . ?
C28 C30 1.388(4) . ?
C29 C31 1.389(4) . ?
C30 C32 1.373(4) . ?
C31 C32 1.367(4) . ?
C33 C34 1.222(3) . ?
C33 Li1 2.170(5) . ?
C34 C35 1.447(3) . ?
C34 Li1 2.482(6) . ?
C35 C36 1.389(4) . ?
C35 C37 1.390(3) . ?
C36 C38 1.387(4) . ?
C37 C39 1.397(4) . ?
C38 C40 1.372(4) . ?
C39 C40 1.377(4) . ?
C41 C43 1.501(5) . ?
C42 C44 1.477(4) . ?
C43 C44 1.518(5) . ?
