#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007187.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_7007187
loop_
_publ_author_name
'Salmon, Lionel'
'Thuéry, Pierre'
'Asfari, Zouhair'
'Ephritikhine, Michel'
_publ_section_title
;
 Synthesis, crystal structure and reactivity of uranium(IV) complexes
 with p-tert-butylcalix[4]arene ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3006
_journal_page_last               3014
_journal_paper_doi               10.1039/b601237j
_journal_year                    2006
_chemical_formula_sum            'C104 H140 Cl2 Li2 O13 U2'
_chemical_formula_weight         2159.00
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.381(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1281(15)
_cell_length_b                   17.3621(16)
_cell_length_c                   17.9317(10)
_cell_measurement_reflns_used    95857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.94
_cell_volume                     5275.6(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and five ω scans with 2° steps'
_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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            95857
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    3.172
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2003)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9990
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0419
_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)+(0.0529P)²+17.0312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                7801
_reflns_number_total             9990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601237j.txt
_cod_data_source_block           7.thf
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7007187
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
U U 0.920910(12) 0.960276(11) 0.037165(11) 0.02281(8) Uani 1 1 d . . .
Li Li 0.9499(7) 1.1332(5) 0.0531(5) 0.031(2) Uani 1 1 d . . .
Cl Cl 0.91126(9) 0.87572(8) -0.10003(8) 0.0308(3) Uani 1 1 d . . .
O1 O 0.8854(2) 1.0602(2) 0.1065(2) 0.0274(9) Uani 1 1 d . . .
O2 O 0.9934(2) 0.9352(2) 0.1772(2) 0.0279(9) Uani 1 1 d . . .
O3 O 0.8662(2) 0.8594(2) 0.07638(19) 0.0238(8) Uani 1 1 d . . .
O4 O 0.7802(2) 0.9820(2) -0.0267(2) 0.0244(9) Uani 1 1 d . . .
O5 O 0.9542(2) 1.0575(2) -0.0251(2) 0.0242(9) Uani 1 1 d . . .
C1 C 0.7760(4) 1.1396(3) 0.1248(3) 0.0285(14) Uani 1 1 d . . .
C2 C 0.8488(4) 1.1057(3) 0.1519(3) 0.0267(13) Uani 1 1 d . . .
C3 C 0.8849(4) 1.1211(3) 0.2256(3) 0.0263(13) Uani 1 1 d . . .
C4 C 0.8466(4) 1.1709(3) 0.2714(3) 0.0324(15) Uani 1 1 d . . .
H4 H 0.8708 1.1817 0.3201 0.039 Uiso 1 1 calc R . .
C5 C 0.7744(4) 1.2037(3) 0.2456(3) 0.0330(15) Uani 1 1 d . . .
C6 C 0.7400(4) 1.1875(3) 0.1718(3) 0.0320(14) Uani 1 1 d . . .
H6 H 0.6915 1.2094 0.1536 0.038 Uiso 1 1 calc R . .
C7 C 0.7278(4) 1.2537(4) 0.2948(4) 0.0397(16) Uani 1 1 d . . .
C8 C 0.6493(5) 1.2133(4) 0.3024(4) 0.058(2) Uani 1 1 d U . .
H8A H 0.6197 1.2445 0.3325 0.087 Uiso 1 1 calc R . .
H8B H 0.6599 1.1641 0.3261 0.087 Uiso 1 1 calc R . .
H8C H 0.6194 1.2062 0.2533 0.087 Uiso 1 1 calc R . .
C9 C 0.7730(5) 1.2658(4) 0.3738(4) 0.051(2) Uani 1 1 d . . .
H9A H 0.8208 1.2935 0.3704 0.076 Uiso 1 1 calc R . .
H9B H 0.7855 1.2168 0.3971 0.076 Uiso 1 1 calc R . .
H9C H 0.7410 1.2949 0.4034 0.076 Uiso 1 1 calc R . .
C10 C 0.7102(4) 1.3331(4) 0.2570(4) 0.0420(17) Uani 1 1 d . . .
H10A H 0.7589 1.3580 0.2510 0.063 Uiso 1 1 calc R . .
H10B H 0.6818 1.3644 0.2881 0.063 Uiso 1 1 calc R . .
H10C H 0.6789 1.3263 0.2085 0.063 Uiso 1 1 calc R . .
C11 C 0.9581(4) 1.0754(3) 0.2579(3) 0.0307(14) Uani 1 1 d . . .
H11A H 0.9845 1.1001 0.3032 0.037 Uiso 1 1 calc R . .
H11B H 0.9947 1.0727 0.2215 0.037 Uiso 1 1 calc R . .
C12 C 0.9311(4) 0.9941(3) 0.2764(3) 0.0274(13) Uani 1 1 d . . .
C13 C 0.9473(3) 0.9289(3) 0.2360(3) 0.0235(12) Uani 1 1 d . . .
C14 C 0.9172(3) 0.8570(3) 0.2518(3) 0.0245(13) Uani 1 1 d . . .
C15 C 0.8684(4) 0.8522(3) 0.3078(3) 0.0282(13) Uani 1 1 d . . .
H15 H 0.8488 0.8044 0.3191 0.034 Uiso 1 1 calc R . .
C16 C 0.8482(4) 0.9168(3) 0.3473(3) 0.0306(14) Uani 1 1 d . . .
C17 C 0.8825(4) 0.9865(3) 0.3312(3) 0.0282(13) Uani 1 1 d . . .
H17 H 0.8723 1.0300 0.3586 0.034 Uiso 1 1 calc R . .
C18 C 0.7903(4) 0.9128(3) 0.4053(3) 0.0341(15) Uani 1 1 d . . .
C19 C 0.7353(5) 0.9838(5) 0.3950(5) 0.067(2) Uani 1 1 d U . .
H19A H 0.7095 0.9860 0.3438 0.100 Uiso 1 1 calc R . .
H19B H 0.7658 1.0297 0.4066 0.100 Uiso 1 1 calc R . .
H19C H 0.6964 0.9797 0.4283 0.100 Uiso 1 1 calc R . .
C20 C 0.8359(5) 0.9125(5) 0.4848(4) 0.060(2) Uani 1 1 d U . .
H20A H 0.7995 0.9128 0.5207 0.090 Uiso 1 1 calc R . .
H20B H 0.8689 0.9574 0.4920 0.090 Uiso 1 1 calc R . .
H20C H 0.8681 0.8671 0.4919 0.090 Uiso 1 1 calc R . .
C21 C 0.7375(4) 0.8424(4) 0.3926(4) 0.0407(16) Uani 1 1 d . . .
H21A H 0.7691 0.7967 0.4004 0.061 Uiso 1 1 calc R . .
H21B H 0.7101 0.8429 0.3419 0.061 Uiso 1 1 calc R . .
H21C H 0.6999 0.8432 0.4273 0.061 Uiso 1 1 calc R . .
C22 C 0.9317(3) 0.7842(3) 0.2094(3) 0.0266(13) Uani 1 1 d . . .
H22A H 0.9517 0.7443 0.2449 0.032 Uiso 1 1 calc R . .
H22B H 0.9711 0.7941 0.1768 0.032 Uiso 1 1 calc R . .
C23 C 0.8557(3) 0.7571(3) 0.1623(3) 0.0243(13) Uani 1 1 d . . .
C24 C 0.8256(3) 0.7987(3) 0.0978(3) 0.0247(13) Uani 1 1 d . . .
C25 C 0.7515(3) 0.7800(3) 0.0579(3) 0.0257(13) Uani 1 1 d . . .
C26 C 0.7090(4) 0.7206(3) 0.0844(3) 0.0281(13) Uani 1 1 d . . .
H26 H 0.6599 0.7082 0.0576 0.034 Uiso 1 1 calc R . .
C27 C 0.7361(4) 0.6786(3) 0.1489(3) 0.0297(14) Uani 1 1 d . . .
C28 C 0.8109(4) 0.6978(3) 0.1868(3) 0.0303(14) Uani 1 1 d . . .
H28 H 0.8312 0.6702 0.2296 0.036 Uiso 1 1 calc R . .
C29 C 0.6856(4) 0.6190(4) 0.1824(3) 0.0371(15) Uani 1 1 d . . .
C30 C 0.6079(5) 0.6024(5) 0.1308(4) 0.060(2) Uani 1 1 d . . .
H30A H 0.5794 0.5630 0.1530 0.090 Uiso 1 1 calc R . .
H30B H 0.6190 0.5853 0.0825 0.090 Uiso 1 1 calc R . .
H30C H 0.5767 0.6485 0.1245 0.090 Uiso 1 1 calc R . .
C31 C 0.6659(4) 0.6515(4) 0.2570(4) 0.0454(18) Uani 1 1 d . . .
H31A H 0.7138 0.6596 0.2911 0.068 Uiso 1 1 calc R . .
H31B H 0.6330 0.6156 0.2787 0.068 Uiso 1 1 calc R . .
H31C H 0.6385 0.6996 0.2478 0.068 Uiso 1 1 calc R . .
C32 C 0.7302(5) 0.5428(4) 0.1981(4) 0.0476(18) Uani 1 1 d . . .
H32A H 0.7770 0.5514 0.2336 0.071 Uiso 1 1 calc R . .
H32B H 0.7445 0.5230 0.1520 0.071 Uiso 1 1 calc R . .
H32C H 0.6970 0.5063 0.2186 0.071 Uiso 1 1 calc R . .
C33 C 0.7156(3) 0.8299(3) -0.0079(3) 0.0253(13) Uani 1 1 d . . .
H33A H 0.7553 0.8427 -0.0394 0.030 Uiso 1 1 calc R . .
H33B H 0.6732 0.8023 -0.0385 0.030 Uiso 1 1 calc R . .
C34 C 0.6841(3) 0.9026(3) 0.0236(3) 0.0242(13) Uani 1 1 d . . .
C35 C 0.7178(3) 0.9751(3) 0.0174(3) 0.0219(12) Uani 1 1 d . . .
C36 C 0.6940(4) 1.0405(3) 0.0521(3) 0.0276(13) Uani 1 1 d . . .
C37 C 0.6323(4) 1.0312(3) 0.0947(3) 0.0332(15) Uani 1 1 d . . .
H37 H 0.6150 1.0739 0.1189 0.040 Uiso 1 1 calc R . .
C38 C 0.5961(4) 0.9607(4) 0.1021(3) 0.0323(14) Uani 1 1 d . A .
C39 C 0.6231(3) 0.8981(3) 0.0662(3) 0.0289(13) Uani 1 1 d . . .
H39 H 0.5993 0.8505 0.0708 0.035 Uiso 1 1 calc R . .
C40 C 0.5288(4) 0.9503(4) 0.1500(3) 0.0456(18) Uani 1 1 d D . .
C41A C 0.5098(9) 1.0211(6) 0.1913(9) 0.075(4) Uani 0.671(12) 1 d PDU A 1
H41A H 0.4891 1.0599 0.1557 0.113 Uiso 0.671(12) 1 calc PR A 1
H41B H 0.5569 1.0399 0.2214 0.113 Uiso 0.671(12) 1 calc PR A 1
H41C H 0.4713 1.0089 0.2233 0.113 Uiso 0.671(12) 1 calc PR A 1
C42A C 0.4580(6) 0.9152(8) 0.0990(6) 0.062(4) Uani 0.671(12) 1 d PDU A 1
H42A H 0.4176 0.9023 0.1287 0.093 Uiso 0.671(12) 1 calc PR A 1
H42B H 0.4745 0.8696 0.0753 0.093 Uiso 0.671(12) 1 calc PR A 1
H42C H 0.4377 0.9519 0.0610 0.093 Uiso 0.671(12) 1 calc PR A 1
C43A C 0.5513(7) 0.8865(6) 0.2087(5) 0.050(3) Uani 0.671(12) 1 d PDU A 1
H43A H 0.5984 0.9010 0.2415 0.075 Uiso 0.671(12) 1 calc PR A 1
H43B H 0.5603 0.8393 0.1835 0.075 Uiso 0.671(12) 1 calc PR A 1
H43C H 0.5091 0.8793 0.2379 0.075 Uiso 0.671(12) 1 calc PR A 1
C41B C 0.4718(12) 1.0176(11) 0.1292(14) 0.053(7) Uani 0.329(12) 1 d PDU A 2
H41D H 0.4436 1.0097 0.0795 0.079 Uiso 0.329(12) 1 calc PR A 2
H41E H 0.5011 1.0648 0.1304 0.079 Uiso 0.329(12) 1 calc PR A 2
H41F H 0.4350 1.0204 0.1647 0.079 Uiso 0.329(12) 1 calc PR A 2
C42B C 0.492(2) 0.8721(11) 0.154(2) 0.094(11) Uani 0.329(12) 1 d PDU A 2
H42D H 0.4617 0.8710 0.1951 0.140 Uiso 0.329(12) 1 calc PR A 2
H42E H 0.5329 0.8338 0.1624 0.140 Uiso 0.329(12) 1 calc PR A 2
H42F H 0.4583 0.8615 0.1077 0.140 Uiso 0.329(12) 1 calc PR A 2
C43B C 0.5653(14) 0.9761(16) 0.2293(8) 0.064(8) Uani 0.329(12) 1 d PDU A 2
H43D H 0.5256 0.9753 0.2620 0.096 Uiso 0.329(12) 1 calc PR A 2
H43E H 0.5856 1.0275 0.2271 0.096 Uiso 0.329(12) 1 calc PR A 2
H43F H 0.6074 0.9418 0.2485 0.096 Uiso 0.329(12) 1 calc PR A 2
C44 C 0.7336(4) 1.1175(3) 0.0484(3) 0.0301(14) Uani 1 1 d . . .
H44A H 0.7710 1.1151 0.0127 0.036 Uiso 1 1 calc R . .
H44B H 0.6944 1.1563 0.0310 0.036 Uiso 1 1 calc R . .
C45 C 1.0758(4) 0.9227(4) 0.2026(3) 0.0350(15) Uani 1 1 d . . .
H45A H 1.0956 0.9630 0.2369 0.052 Uiso 1 1 calc R . .
H45B H 1.1041 0.9230 0.1601 0.052 Uiso 1 1 calc R . .
H45C H 1.0829 0.8738 0.2277 0.052 Uiso 1 1 calc R . .
C46 C 0.7523(4) 0.9992(4) -0.1047(3) 0.0301(14) Uani 1 1 d . . .
H46A H 0.7117 0.9633 -0.1239 0.045 Uiso 1 1 calc R . .
H46B H 0.7953 0.9952 -0.1334 0.045 Uiso 1 1 calc R . .
H46C H 0.7314 1.0506 -0.1088 0.045 Uiso 1 1 calc R . .
O6 O 0.9231(3) 1.2407(2) 0.0408(2) 0.0375(11) Uani 1 1 d . . .
C47 C 0.8997(6) 1.2922(4) 0.0942(5) 0.066(2) Uani 1 1 d U . .
H47A H 0.9254 1.2785 0.1443 0.079 Uiso 1 1 calc R . .
H47B H 0.8431 1.2889 0.0937 0.079 Uiso 1 1 calc R . .
C48 C 0.9216(5) 1.3721(4) 0.0759(4) 0.056(2) Uani 1 1 d . . .
H48A H 0.9668 1.3899 0.1106 0.067 Uiso 1 1 calc R . .
H48B H 0.8779 1.4073 0.0775 0.067 Uiso 1 1 calc R . .
C49 C 0.9415(5) 1.3652(4) -0.0032(4) 0.055(2) Uani 1 1 d . . .
H49A H 0.8952 1.3733 -0.0406 0.066 Uiso 1 1 calc R . .
H49B H 0.9822 1.4016 -0.0118 0.066 Uiso 1 1 calc R . .
C50 C 0.9706(5) 1.2837(4) -0.0051(5) 0.060(2) Uani 1 1 d . . .
H50A H 0.9635 1.2641 -0.0563 0.072 Uiso 1 1 calc R . .
H50B H 1.0261 1.2805 0.0156 0.072 Uiso 1 1 calc R . .
O7 O 0.4294(7) 0.7340(5) -0.0636(6) 0.059(3) Uani 0.50 1 d PU . .
C51 C 0.4026(10) 0.6902(10) -0.0192(8) 0.058(4) Uani 0.50 1 d PU . .
H51A H 0.3456 0.6952 -0.0257 0.070 Uiso 0.50 1 calc PR . .
H51B H 0.4230 0.7052 0.0320 0.070 Uiso 0.50 1 calc PR . .
C52 C 0.4239(8) 0.6063(7) -0.0309(7) 0.042(3) Uani 0.50 1 d P . .
H52A H 0.4465 0.5818 0.0158 0.051 Uiso 0.50 1 calc PR . .
H52B H 0.3789 0.5768 -0.0545 0.051 Uiso 0.50 1 calc PR . .
C53 C 0.4803(9) 0.6173(8) -0.0798(7) 0.047(4) Uani 0.50 1 d PU . .
H53A H 0.5287 0.5905 -0.0605 0.057 Uiso 0.50 1 calc PR . .
H53B H 0.4606 0.5966 -0.1292 0.057 Uiso 0.50 1 calc PR . .
C54 C 0.4951(8) 0.6961(9) -0.0855(8) 0.047(4) Uani 0.50 1 d PU . .
H54A H 0.5011 0.7096 -0.1368 0.057 Uiso 0.50 1 calc PR . .
H54B H 0.5430 0.7103 -0.0525 0.057 Uiso 0.50 1 calc PR . .
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'
Cl Cl 0.1484 0.1585 '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'
Li Li -0.0003 0.0001 '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
O5 U O3 166.24(14) . . ?
O5 U O5 73.97(15) . 3_775 ?
O3 U O5 113.14(14) . 3_775 ?
O5 U O1 78.26(14) . . ?
O3 U O1 106.20(14) . . ?
O5 U O1 120.18(14) 3_775 . ?
O5 U O4 87.43(13) . . ?
O3 U O4 80.72(13) . . ?
O5 U O4 147.92(13) 3_775 . ?
O1 U O4 79.69(13) . . ?
O5 U O2 119.67(13) . . ?
O3 U O2 74.04(13) . . ?
O5 U O2 75.17(12) 3_775 . ?
O1 U O2 74.59(13) . . ?
O4 U O2 136.78(11) . . ?
O5 U Cl 86.70(10) . . ?
O3 U Cl 83.65(10) . . ?
O5 U Cl 77.16(10) 3_775 . ?
O1 U Cl 151.78(10) . . ?
O4 U Cl 75.86(9) . . ?
O2 U Cl 133.50(9) . . ?
O6 Li O5 127.5(5) . . ?
O6 Li O1 121.8(5) . . ?
O5 Li O1 89.9(4) . . ?
O6 Li Cl 108.0(5) . 3_775 ?
O5 Li Cl 93.9(4) . 3_775 ?
O1 Li Cl 112.0(4) . 3_775 ?
Li Cl U 78.6(2) 3_775 . ?
C2 O1 Li 104.6(4) . . ?
C2 O1 U 164.1(4) . . ?
Li O1 U 90.7(3) . . ?
C13 O2 C45 112.5(4) . . ?
C13 O2 U 118.8(3) . . ?
C45 O2 U 128.6(3) . . ?
C24 O3 U 174.8(4) . . ?
C35 O4 C46 112.8(4) . . ?
C35 O4 U 118.4(3) . . ?
C46 O4 U 128.7(3) . . ?
Li O5 U 96.7(3) . . ?
Li O5 U 107.9(4) . 3_775 ?
U O5 U 106.03(15) . 3_775 ?
C6 C1 C2 119.4(5) . . ?
C6 C1 C44 120.5(6) . . ?
C2 C1 C44 119.8(5) . . ?
O1 C2 C1 120.3(5) . . ?
O1 C2 C3 119.9(5) . . ?
C1 C2 C3 119.7(5) . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 C11 119.1(5) . . ?
C4 C3 C11 121.4(5) . . ?
C5 C4 C3 121.7(6) . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C7 123.7(6) . . ?
C6 C5 C7 118.3(6) . . ?
C1 C6 C5 122.2(6) . . ?
C9 C7 C8 108.2(6) . . ?
C9 C7 C5 112.0(6) . . ?
C8 C7 C5 109.1(5) . . ?
C9 C7 C10 108.8(5) . . ?
C8 C7 C10 109.1(6) . . ?
C5 C7 C10 109.6(5) . . ?
C3 C11 C12 107.6(5) . . ?
C17 C12 C13 118.5(5) . . ?
C17 C12 C11 118.1(5) . . ?
C13 C12 C11 123.1(5) . . ?
C12 C13 C14 121.0(5) . . ?
C12 C13 O2 120.1(5) . . ?
C14 C13 O2 119.0(5) . . ?
C13 C14 C15 118.4(5) . . ?
C13 C14 C22 123.5(5) . . ?
C15 C14 C22 118.0(5) . . ?
C16 C15 C14 122.3(5) . . ?
C17 C16 C15 116.7(5) . . ?
C17 C16 C18 120.7(5) . . ?
C15 C16 C18 122.6(5) . . ?
C12 C17 C16 123.0(5) . . ?
C21 C18 C20 110.5(5) . . ?
C21 C18 C16 111.3(5) . . ?
C20 C18 C16 109.9(5) . . ?
C21 C18 C19 106.5(6) . . ?
C20 C18 C19 109.6(6) . . ?
C16 C18 C19 109.0(5) . . ?
C14 C22 C23 110.4(5) . . ?
C28 C23 C24 119.2(5) . . ?
C28 C23 C22 121.4(5) . . ?
C24 C23 C22 118.9(5) . . ?
O3 C24 C23 119.7(5) . . ?
O3 C24 C25 120.1(5) . . ?
C23 C24 C25 120.0(5) . . ?
C26 C25 C24 118.7(5) . . ?
C26 C25 C33 121.1(5) . . ?
C24 C25 C33 119.9(5) . . ?
C25 C26 C27 123.2(6) . . ?
C26 C27 C28 116.7(5) . . ?
C26 C27 C29 122.9(6) . . ?
C28 C27 C29 120.1(5) . . ?
C23 C28 C27 122.1(5) . . ?
C27 C29 C32 111.2(5) . . ?
C27 C29 C31 107.7(5) . . ?
C32 C29 C31 108.9(5) . . ?
C27 C29 C30 112.5(5) . . ?
C32 C29 C30 108.3(6) . . ?
C31 C29 C30 108.2(6) . . ?
C34 C33 C25 108.1(4) . . ?
C39 C34 C35 116.7(5) . . ?
C39 C34 C33 119.8(5) . . ?
C35 C34 C33 123.3(5) . . ?
C36 C35 C34 123.5(5) . . ?
C36 C35 O4 118.3(5) . . ?
C34 C35 O4 118.2(5) . . ?
C35 C36 C37 116.4(5) . . ?
C35 C36 C44 123.0(5) . . ?
C37 C36 C44 120.5(5) . . ?
C38 C37 C36 122.6(5) . . ?
C39 C38 C37 117.7(5) . . ?
C39 C38 C40 119.7(5) . . ?
C37 C38 C40 122.5(5) . . ?
C38 C39 C34 123.1(6) . . ?
C42B C40 C41B 116.4(18) . . ?
C41A C40 C42A 114.3(9) . . ?
C42B C40 C43B 109.5(17) . . ?
C41B C40 C43B 99.3(15) . . ?
C41A C40 C43A 107.7(8) . . ?
C42A C40 C43A 102.6(8) . . ?
C41A C40 C38 114.4(7) . . ?
C42B C40 C38 119.0(14) . . ?
C41B C40 C38 106.0(10) . . ?
C42A C40 C38 107.7(6) . . ?
C43B C40 C38 104.2(10) . . ?
C43A C40 C38 109.4(6) . . ?
C1 C44 C36 110.3(5) . . ?
C47 O6 C50 107.4(5) . . ?
C47 O6 Li 128.5(5) . . ?
C50 O6 Li 114.8(5) . . ?
O6 C47 C48 109.5(6) . . ?
C47 C48 C49 103.5(6) . . ?
C50 C49 C48 102.5(6) . . ?
O6 C50 C49 104.9(6) . . ?
C51 O7 C54 106.2(11) . . ?
O7 C51 C52 112.4(12) . . ?
C53 C52 C51 99.0(12) . . ?
C54 C53 C52 109.0(12) . . ?
C53 C54 O7 106.0(12) . . ?
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
U O5 2.147(4) . ?
U O3 2.153(3) . ?
U O5 2.202(4) 3_775 ?
U O1 2.268(4) . ?
U O4 2.541(4) . ?
U O2 2.669(4) . ?
U Cl 2.8489(14) . ?
U Li 3.050(9) . ?
U Li 3.347(9) 3_775 ?
U U 3.4745(5) 3_775 ?
Li O6 1.927(10) . ?
Li O5 1.932(10) . ?
Li O1 2.013(10) . ?
Li Cl 2.410(11) 3_775 ?
Li C2 2.693(11) . ?
Li U 3.347(9) 3_775 ?
Cl Li 2.410(11) 3_775 ?
O1 C2 1.353(6) . ?
O2 C13 1.412(7) . ?
O2 C45 1.435(7) . ?
O3 C24 1.349(6) . ?
O4 C35 1.424(6) . ?
O4 C46 1.442(6) . ?
O5 U 2.202(4) 3_775 ?
C1 C6 1.391(8) . ?
C1 C2 1.400(8) . ?
C1 C44 1.504(8) . ?
C2 C3 1.400(8) . ?
C3 C4 1.418(8) . ?
C3 C11 1.526(9) . ?
C4 C5 1.378(9) . ?
C5 C6 1.396(9) . ?
C5 C7 1.541(9) . ?
C7 C9 1.526(9) . ?
C7 C8 1.539(10) . ?
C7 C10 1.547(9) . ?
C11 C12 1.536(8) . ?
C12 C17 1.384(8) . ?
C12 C13 1.393(8) . ?
C13 C14 1.395(8) . ?
C14 C15 1.399(8) . ?
C14 C22 1.514(8) . ?
C15 C16 1.396(8) . ?
C16 C17 1.394(8) . ?
C16 C18 1.539(8) . ?
C18 C21 1.518(9) . ?
C18 C20 1.523(9) . ?
C18 C19 1.546(10) . ?
C22 C23 1.519(8) . ?
C23 C28 1.392(8) . ?
C23 C24 1.397(8) . ?
C24 C25 1.401(8) . ?
C25 C26 1.386(8) . ?
C25 C33 1.521(8) . ?
C26 C27 1.388(8) . ?
C27 C28 1.400(8) . ?
C27 C29 1.525(8) . ?
C29 C32 1.533(9) . ?
C29 C31 1.535(9) . ?
C29 C30 1.534(9) . ?
C33 C34 1.515(8) . ?
C34 C39 1.383(8) . ?
C34 C35 1.395(8) . ?
C35 C36 1.385(8) . ?
C36 C37 1.399(9) . ?
C36 C44 1.505(8) . ?
C37 C38 1.387(8) . ?
C38 C39 1.379(8) . ?
C38 C40 1.544(9) . ?
C40 C41A 1.495(8) . ?
C40 C42B 1.504(10) . ?
C40 C41B 1.533(10) . ?
C40 C42A 1.534(8) . ?
C40 C43B 1.535(10) . ?
C40 C43A 1.539(8) . ?
O6 C47 1.410(8) . ?
O6 C50 1.447(8) . ?
C47 C48 1.487(10) . ?
C48 C49 1.511(11) . ?
C49 C50 1.502(10) . ?
O7 C51 1.236(17) . ?
O7 C54 1.409(17) . ?
C51 C52 1.52(2) . ?
C52 C53 1.409(19) . ?
C53 C54 1.397(19) . ?
