#------------------------------------------------------------------------------
#$Date: 2019-11-24 08:52:19 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/82/4088207.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_4088207
loop_
_publ_author_name
'Pedrick, Elizabeth A.'
'Seaman, Lani A.'
'Scott, Joshua C.'
'Griego, Leonel'
'Wu, Guang'
'Hayton, Trevor W.'
_publ_section_title
;
 Synthesis and Reactivity of a U(IV) Dibenzyne Complex
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              494
_journal_paper_doi               10.1021/acs.organomet.5b00929
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C56 H61 Li N3 O2 U'
_chemical_formula_weight         1053.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.751(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3133(7)
_cell_length_b                   13.2031(6)
_cell_length_c                   20.2884(8)
_cell_measurement_reflns_used    3201
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      2.7105
_cell_measurement_theta_min      45.7965
_cell_volume                     4523.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31161
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.635
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.748
_refine_diff_density_min         -2.687
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         11212
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0356
_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)+(0.0363P)²+2.6324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                8342
_reflns_number_total             11212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00929_si_002.cif
_cod_data_source_block           complex_3
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4088207
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
U1 U 0.031540(9) 0.596059(11) 0.214818(7) 0.01074(5) Uani 1 1 d .
N1 N 0.1074(2) 0.7822(3) 0.27264(16) 0.0149(7) Uani 1 1 d .
C4 C 0.0249(2) 0.5890(3) 0.34404(18) 0.0122(8) Uani 1 1 d .
C6 C -0.2375(3) 0.3983(3) 0.2293(2) 0.0207(9) Uani 1 1 d .
H6 H -0.2720 0.4380 0.1963 0.025 Uiso 1 1 calc R
C7 C 0.2645(3) 0.4070(3) 0.4248(2) 0.0198(9) Uani 1 1 d .
H7 H 0.2294 0.3632 0.4411 0.024 Uiso 1 1 calc R
O2 O -0.08958(16) 0.5287(2) 0.20776(13) 0.0133(6) Uani 1 1 d .
O1 O 0.13447(16) 0.5258(2) 0.27591(13) 0.0133(6) Uani 1 1 d .
C14 C -0.1599(3) 0.3809(3) 0.2229(2) 0.0172(9) Uani 1 1 d .
C15 C -0.2359(3) 0.3991(4) 0.0690(2) 0.0218(9) Uani 1 1 d .
H15 H -0.2286 0.3296 0.0807 0.026 Uiso 1 1 calc R
C16 C -0.1246(2) 0.4408(3) 0.17111(19) 0.0130(8) Uani 1 1 d .
C18 C -0.0755(3) 0.7712(3) 0.0937(2) 0.0201(10) Uani 1 1 d .
H18 H -0.0849 0.7130 0.0655 0.024 Uiso 1 1 calc R
C19 C -0.2594(3) 0.6006(4) 0.0354(2) 0.0267(10) Uani 1 1 d .
H19 H -0.2676 0.6700 0.0236 0.032 Uiso 1 1 calc R
C21 C 0.0992(2) 0.5527(3) 0.38078(19) 0.0121(8) Uani 1 1 d .
C22 C 0.1128(2) 0.3760(3) 0.33751(19) 0.0135(9) Uani 1 1 d .
C24 C -0.0264(3) 0.7614(3) 0.1595(2) 0.0163(9) Uani 1 1 d .
C25 C 0.1449(2) 0.4844(3) 0.34214(18) 0.0123(8) Uani 1 1 d .
C26 C 0.3456(3) 0.4007(4) 0.4514(2) 0.0218(9) Uani 1 1 d .
H26 H 0.3654 0.3522 0.4855 0.026 Uiso 1 1 calc R
C27 C 0.1228(3) 0.3143(3) 0.2845(2) 0.0189(10) Uani 1 1 d .
H27 H 0.1440 0.3423 0.2492 0.023 Uiso 1 1 calc R
C28 C 0.0798(3) 0.3342(3) 0.3879(2) 0.0175(9) Uani 1 1 d .
H28 H 0.0709 0.3757 0.4238 0.021 Uiso 1 1 calc R
C31 C 0.3973(3) 0.4641(4) 0.4287(2) 0.0209(10) Uani 1 1 d .
H31 H 0.4527 0.4596 0.4467 0.025 Uiso 1 1 calc R
C32 C 0.0857(3) 0.6419(3) 0.4818(2) 0.0206(10) Uani 1 1 d .
H32 H 0.1065 0.6608 0.5274 0.025 Uiso 1 1 calc R
C33 C -0.2030(3) 0.5731(4) 0.0928(2) 0.0225(10) Uani 1 1 d .
H33 H -0.1736 0.6242 0.1205 0.027 Uiso 1 1 calc R
C34 C 0.2872(3) 0.5416(3) 0.3524(2) 0.0176(9) Uani 1 1 d .
H34 H 0.2681 0.5910 0.3187 0.021 Uiso 1 1 calc R
C35 C 0.0385(3) 0.8490(3) 0.2681(2) 0.0185(9) Uani 1 1 d .
H35A H 0.0570 0.9186 0.2813 0.022 Uiso 1 1 calc R
H35B H 0.0069 0.8255 0.3004 0.022 Uiso 1 1 calc R
C36 C -0.0140(3) 0.8511(3) 0.1974(2) 0.0159(9) Uani 1 1 d .
C37 C 0.2339(2) 0.4778(3) 0.37387(19) 0.0151(9) Uani 1 1 d .
C38 C 0.1293(3) 0.5794(3) 0.4484(2) 0.0158(9) Uani 1 1 d .
H38 H 0.1796 0.5549 0.4715 0.019 Uiso 1 1 calc R
C39 C 0.1602(3) 0.8236(4) 0.2321(2) 0.0223(10) Uani 1 1 d .
H39A H 0.1332 0.8231 0.1843 0.033 Uiso 1 1 calc R
H39B H 0.2082 0.7822 0.2385 0.033 Uiso 1 1 calc R
H39C H 0.1745 0.8933 0.2464 0.033 Uiso 1 1 calc R
C40 C -0.0471(3) 0.9442(3) 0.1728(2) 0.0193(9) Uani 1 1 d .
H40 H -0.0358 1.0036 0.1997 0.023 Uiso 1 1 calc R
C41 C 0.0598(3) 0.2327(4) 0.3863(2) 0.0267(11) Uani 1 1 d .
H41 H 0.0376 0.2049 0.4212 0.032 Uiso 1 1 calc R
C42 C 0.3671(3) 0.5344(4) 0.3791(2) 0.0211(10) Uani 1 1 d .
H42 H 0.4023 0.5786 0.3633 0.025 Uiso 1 1 calc R
C43 C -0.1115(3) 0.3203(3) 0.2707(2) 0.0207(10) Uani 1 1 d .
H43 H -0.0591 0.3056 0.2666 0.025 Uiso 1 1 calc R
C45 C -0.1893(2) 0.4726(3) 0.10971(19) 0.0144(9) Uani 1 1 d .
C48 C -0.1394(3) 0.2808(4) 0.3251(2) 0.0277(11) Uani 1 1 d .
H48 H -0.1055 0.2404 0.3580 0.033 Uiso 1 1 calc R
C50 C 0.0720(3) 0.1714(4) 0.3342(2) 0.0314(12) Uani 1 1 d .
H50 H 0.0596 0.1013 0.3340 0.038 Uiso 1 1 calc R
C52 C 0.0124(3) 0.6761(3) 0.4486(2) 0.0183(9) Uani 1 1 d .
H52 H -0.0179 0.7176 0.4717 0.022 Uiso 1 1 calc R
C53 C -0.2918(3) 0.4269(4) 0.0125(2) 0.0268(11) Uani 1 1 d .
H53 H -0.3225 0.3764 -0.0149 0.032 Uiso 1 1 calc R
C54 C 0.1022(3) 0.2125(4) 0.2823(2) 0.0271(11) Uani 1 1 d .
H54 H 0.1089 0.1714 0.2456 0.032 Uiso 1 1 calc R
C55 C -0.1103(3) 0.8628(4) 0.0689(2) 0.0236(10) Uani 1 1 d .
H55 H -0.1432 0.8659 0.0247 0.028 Uiso 1 1 calc R
C57 C -0.2150(3) 0.2998(4) 0.3312(2) 0.0291(12) Uani 1 1 d .
H57 H -0.2335 0.2728 0.3683 0.035 Uiso 1 1 calc R
C60 C -0.0174(3) 0.6500(3) 0.3812(2) 0.0161(9) Uani 1 1 d .
C61 C -0.2650(3) 0.3584(4) 0.2832(2) 0.0271(11) Uani 1 1 d .
H61 H -0.3177 0.3713 0.2872 0.033 Uiso 1 1 calc R
C65 C -0.0970(3) 0.9494(4) 0.1084(2) 0.0245(10) Uani 1 1 d .
H65 H -0.1214 1.0116 0.0919 0.029 Uiso 1 1 calc R
C70 C -0.3034(3) 0.5274(4) -0.0044(2) 0.0266(11) Uani 1 1 d .
H70 H -0.3418 0.5464 -0.0435 0.032 Uiso 1 1 calc R
N2 N 0.1264(2) 0.5695(3) 0.12481(16) 0.0155(8) Uani 1 1 d .
N3 N -0.1577(2) 0.5982(3) 0.34386(16) 0.0161(7) Uani 1 1 d .
C20 C -0.1013(2) 0.6838(3) 0.3477(2) 0.0142(8) Uani 1 1 d .
H20A H -0.1176 0.7399 0.3740 0.017 Uiso 1 1 calc R
H20B H -0.1022 0.7091 0.3016 0.017 Uiso 1 1 calc R
C23 C 0.0664(2) 0.3989(3) 0.11640(18) 0.0150(8) Uani 1 1 d .
C2 C 0.0077(2) 0.4429(3) 0.14475(18) 0.0131(8) Uani 1 1 d .
C1 C 0.1405(2) 0.4590(3) 0.1199(2) 0.0161(9) Uani 1 1 d .
H1A H 0.1810 0.4370 0.1597 0.019 Uiso 1 1 calc R
H1B H 0.1612 0.4454 0.0790 0.019 Uiso 1 1 calc R
C30 C -0.0602(2) 0.3852(3) 0.14510(19) 0.0131(8) Uani 1 1 d .
C44 C 0.1520(3) 0.7811(3) 0.34352(19) 0.0192(9) Uani 1 1 d .
H44A H 0.1964 0.7337 0.3483 0.029 Uiso 1 1 calc R
H44B H 0.1169 0.7597 0.3728 0.029 Uiso 1 1 calc R
H44C H 0.1722 0.8492 0.3566 0.029 Uiso 1 1 calc R
C29 C 0.0585(3) 0.3007(3) 0.09068(19) 0.0171(9) Uani 1 1 d .
H29 H 0.0986 0.2725 0.0710 0.021 Uiso 1 1 calc R
C210 C 0.0817(3) 0.6070(4) 0.0585(2) 0.0226(10) Uani 1 1 d .
H21A H 0.1118 0.5929 0.0239 0.034 Uiso 1 1 calc R
H21B H 0.0735 0.6802 0.0611 0.034 Uiso 1 1 calc R
H21C H 0.0303 0.5728 0.0465 0.034 Uiso 1 1 calc R
C212 C -0.0080(3) 0.2446(3) 0.0940(2) 0.0189(9) Uani 1 1 d .
H212 H -0.0130 0.1773 0.0772 0.023 Uiso 1 1 calc R
C213 C 0.2047(3) 0.6203(3) 0.1409(2) 0.0227(10) Uani 1 1 d .
H21D H 0.2354 0.5998 0.1080 0.034 Uiso 1 1 calc R
H21E H 0.2331 0.6008 0.1864 0.034 Uiso 1 1 calc R
H21F H 0.1972 0.6939 0.1389 0.034 Uiso 1 1 calc R
C214 C -0.0671(3) 0.2856(3) 0.1214(2) 0.0180(9) Uani 1 1 d .
H214 H -0.1122 0.2462 0.1242 0.022 Uiso 1 1 calc R
C215 C -0.1675(3) 0.5703(4) 0.4115(2) 0.0255(11) Uani 1 1 d .
H21G H -0.1881 0.6285 0.4323 0.038 Uiso 1 1 calc R
H21H H -0.1162 0.5501 0.4395 0.038 Uiso 1 1 calc R
H21I H -0.2048 0.5137 0.4080 0.038 Uiso 1 1 calc R
C216 C -0.2346(3) 0.6273(3) 0.3014(2) 0.0240(10) Uani 1 1 d .
H21J H -0.2732 0.5733 0.3022 0.036 Uiso 1 1 calc R
H21K H -0.2290 0.6380 0.2549 0.036 Uiso 1 1 calc R
H21L H -0.2529 0.6900 0.3189 0.036 Uiso 1 1 calc R
Li1 Li -0.0885(5) 0.5069(6) 0.2997(4) 0.0206(16) Uani 1 1 d .
C81 C 0.5382(4) 0.4502(5) 0.0842(3) 0.0434(8) Uani 1 1 d D
C80 C 0.5104(4) 0.5259(4) 0.0310(3) 0.0434(8) Uani 1 1 d D
C82 C 0.5818(4) 0.5095(4) 0.1422(3) 0.0434(8) Uani 1 1 d 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'
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
O1 U1 O2 120.61(10) .
O1 U1 C2 89.46(12) .
O2 U1 C2 66.60(12) .
O1 U1 C24 144.96(12) .
O2 U1 C24 92.27(12) .
C2 U1 C24 116.73(13) .
O1 U1 C4 67.99(11) .
O2 U1 C4 78.82(11) .
C2 U1 C4 120.38(13) .
C24 U1 C4 111.45(13) .
O1 U1 N2 77.63(10) .
O2 U1 N2 126.47(10) .
C2 U1 N2 63.66(12) .
C24 U1 N2 92.95(12) .
C4 U1 N2 145.04(11) .
O1 U1 N1 83.59(10) .
O2 U1 N1 133.66(10) .
C2 U1 N1 158.91(12) .
C24 U1 N1 63.53(11) .
C4 U1 N1 75.23(11) .
N2 U1 N1 95.36(10) .
O1 U1 Li1 94.90(15) .
O2 U1 Li1 35.26(15) .
C2 U1 Li1 87.86(16) .
C24 U1 Li1 108.16(17) .
C4 U1 Li1 43.97(16) .
N2 U1 Li1 150.32(15) .
N1 U1 Li1 112.51(15) .
C39 N1 C35 109.8(3) .
C39 N1 C44 107.1(3) .
C35 N1 C44 108.0(3) .
C39 N1 U1 111.8(2) .
C35 N1 U1 101.2(2) .
C44 N1 U1 118.5(2) .
C60 C4 C21 115.4(3) .
C60 C4 Li1 88.8(3) .
C21 C4 Li1 131.0(3) .
C60 C4 U1 130.4(3) .
C21 C4 U1 107.4(3) .
Li1 C4 U1 81.1(2) .
C61 C6 C14 120.9(4) .
C26 C7 C37 120.5(4) .
C16 O2 Li1 107.4(3) .
C16 O2 U1 129.2(2) .
Li1 O2 U1 101.1(3) .
C25 O1 U1 128.9(2) .
C43 C14 C6 118.3(4) .
C43 C14 C16 120.2(4) .
C6 C14 C16 120.8(4) .
C43 C14 Li1 78.6(3) .
C6 C14 Li1 101.0(3) .
C16 C14 Li1 82.2(3) .
C53 C15 C45 120.8(4) .
O2 C16 C30 108.1(3) .
O2 C16 C45 110.3(3) .
C30 C16 C45 108.0(3) .
O2 C16 C14 104.3(3) .
C30 C16 C14 114.8(3) .
C45 C16 C14 111.3(3) .
O2 C16 Li1 41.9(2) .
C30 C16 Li1 117.4(3) .
C45 C16 Li1 131.9(3) .
C14 C16 Li1 63.2(3) .
C55 C18 C24 122.6(4) .
C70 C19 C33 120.2(5) .
C38 C21 C4 121.8(4) .
C38 C21 C25 121.9(4) .
C4 C21 C25 116.3(3) .
C27 C22 C28 118.5(4) .
C27 C22 C25 119.3(4) .
C28 C22 C25 121.9(4) .
C36 C24 C18 115.3(4) .
C36 C24 U1 118.8(3) .
C18 C24 U1 125.8(3) .
O1 C25 C21 106.6(3) .
O1 C25 C22 109.4(3) .
C21 C25 C22 111.1(3) .
O1 C25 C37 108.9(3) .
C21 C25 C37 113.9(3) .
C22 C25 C37 106.9(3) .
C31 C26 C7 120.6(4) .
C54 C27 C22 121.2(4) .
C41 C28 C22 120.6(4) .
C26 C31 C42 118.7(4) .
C52 C32 C38 119.9(4) .
C45 C33 C19 120.6(4) .
C42 C34 C37 121.0(4) .
N1 C35 C36 112.2(3) .
C40 C36 C24 123.0(4) .
C40 C36 C35 117.7(4) .
C24 C36 C35 119.3(4) .
C34 C37 C7 117.8(4) .
C34 C37 C25 120.6(4) .
C7 C37 C25 121.7(4) .
C32 C38 C21 120.1(4) .
C36 C40 C65 119.6(4) .
C28 C41 C50 120.3(5) .
C34 C42 C31 121.4(4) .
C14 C43 C48 120.5(5) .
C33 C45 C15 118.3(4) .
C33 C45 C16 121.3(4) .
C15 C45 C16 120.5(4) .
C57 C48 C43 120.5(5) .
C54 C50 C41 119.9(5) .
C32 C52 C60 120.0(4) .
C70 C53 C15 120.0(4) .
C50 C54 C27 119.5(4) .
C65 C55 C18 120.2(4) .
C48 C57 C61 120.1(4) .
C52 C60 C4 122.7(4) .
C52 C60 C20 118.3(4) .
C4 C60 C20 118.9(3) .
C52 C60 Li1 144.6(3) .
C4 C60 Li1 58.8(3) .
C20 C60 Li1 70.3(3) .
C57 C61 C6 119.7(5) .
C55 C65 C40 119.3(4) .
C53 C70 C19 120.1(4) .
C210 N2 C213 108.5(3) .
C210 N2 C1 109.1(3) .
C213 N2 C1 107.6(3) .
C210 N2 U1 107.1(3) .
C213 N2 U1 116.7(2) .
C1 N2 U1 107.6(2) .
C215 N3 C216 109.7(4) .
C215 N3 C20 110.7(3) .
C216 N3 C20 109.4(3) .
C215 N3 Li1 117.6(3) .
C216 N3 Li1 116.2(3) .
C20 N3 Li1 91.7(3) .
N3 C20 C60 110.5(3) .
N3 C20 Li1 52.9(3) .
C60 C20 Li1 75.5(3) .
C29 C23 C2 121.4(4) .
C29 C23 C1 121.5(4) .
C2 C23 C1 116.9(4) .
C23 C2 C30 117.5(4) .
C23 C2 U1 122.4(3) .
C30 C2 U1 118.6(3) .
N2 C1 C23 111.8(4) .
C214 C30 C2 121.2(4) .
C214 C30 C16 124.1(4) .
C2 C30 C16 114.7(3) .
C212 C29 C23 119.6(4) .
C214 C212 C29 120.6(4) .
C212 C214 C30 119.6(4) .
O2 Li1 N3 117.8(4) .
O2 Li1 C4 98.0(4) .
N3 Li1 C4 94.8(3) .
O2 Li1 C14 64.9(2) .
N3 Li1 C14 115.0(4) .
C4 Li1 C14 149.8(4) .
O2 Li1 C20 104.7(3) .
N3 Li1 C20 35.44(18) .
C4 Li1 C20 63.2(2) .
C14 Li1 C20 142.8(4) .
O2 Li1 C60 114.4(4) .
N3 Li1 C60 62.5(2) .
C4 Li1 C60 32.47(17) .
C14 Li1 C60 177.0(4) .
C20 Li1 C60 34.21(16) .
O2 Li1 C16 30.66(17) .
N3 Li1 C16 125.7(4) .
C4 Li1 C16 122.7(3) .
C14 Li1 C16 34.66(16) .
C20 Li1 C16 130.1(3) .
C60 Li1 C16 145.0(3) .
O2 Li1 U1 43.69(19) .
N3 Li1 U1 122.2(3) .
C4 Li1 U1 54.90(19) .
C14 Li1 U1 101.9(3) .
C20 Li1 U1 89.4(2) .
C60 Li1 U1 78.7(2) .
C16 Li1 U1 68.74(19) .
C80 C81 C82 104.6(5) .
C80 C80 C81 107.7(6) 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.144(3) .
U1 O2 2.253(3) .
U1 C2 2.453(4) .
U1 C24 2.557(4) .
U1 C4 2.651(4) .
U1 N2 2.734(4) .
U1 N1 2.909(3) .
U1 Li1 3.201(8) .
N1 C39 1.463(5) .
N1 C35 1.471(5) .
N1 C44 1.474(5) .
C4 C60 1.412(6) .
C4 C21 1.421(5) .
C4 Li1 2.249(9) .
C6 C61 1.389(6) .
C6 C14 1.398(6) .
C7 C26 1.391(6) .
C7 C37 1.407(6) .
O2 C16 1.438(5) .
O2 Li1 1.883(8) .
O1 C25 1.425(4) .
C14 C43 1.388(6) .
C14 C16 1.544(6) .
C14 Li1 2.424(8) .
C15 C53 1.378(6) .
C15 C45 1.407(6) .
C16 C30 1.523(6) .
C16 C45 1.539(5) .
C16 Li1 2.690(8) .
C18 C55 1.396(6) .
C18 C24 1.420(6) .
C19 C70 1.375(7) .
C19 C33 1.393(6) .
C21 C38 1.402(5) .
C21 C25 1.526(6) .
C22 C27 1.390(6) .
C22 C28 1.392(6) .
C22 C25 1.531(6) .
C24 C36 1.403(6) .
C25 C37 1.536(5) .
C26 C31 1.378(7) .
C27 C54 1.388(6) .
C28 C41 1.382(6) .
C31 C42 1.383(6) .
C32 C52 1.375(6) .
C32 C38 1.390(6) .
C33 C45 1.378(6) .
C34 C42 1.372(6) .
C34 C37 1.389(6) .
C35 C36 1.519(5) .
C36 C40 1.401(6) .
C40 C65 1.401(6) .
C41 C50 1.386(7) .
C43 C48 1.399(6) .
C48 C57 1.365(7) .
C50 C54 1.385(7) .
C52 C60 1.396(5) .
C53 C70 1.374(7) .
C55 C65 1.386(7) .
C57 C61 1.386(7) .
C60 C20 1.528(6) .
C60 Li1 2.630(9) .
N2 C210 1.482(5) .
N2 C213 1.483(5) .
N2 C1 1.487(5) .
N3 C215 1.467(5) .
N3 C216 1.467(5) .
N3 C20 1.484(5) .
N3 Li1 2.041(8) .
C20 Li1 2.559(8) .
C23 C29 1.393(6) .
C23 C2 1.399(6) .
C23 C1 1.496(6) .
C2 C30 1.403(6) .
C30 C214 1.396(6) .
C29 C212 1.382(6) .
C212 C214 1.378(6) .
C81 C80 1.472(7) .
C81 C82 1.475(7) .
C80 C80 1.406(11) 3_665
