#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/29/7012939.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_7012939
loop_
_publ_author_name
'Lionel Salmon'
'Pierre Thuéry'
'Michel Ephritikhine'
'Bernardo Masci'
_publ_section_title
;
 Complexes of uranium(IV) with acyclic polyphenoxides resulting from
 cleavage of homooxacalixarenes
;
_journal_issue                   12
_journal_name_full               'Dalton Trans.'
_journal_page_first              2405
_journal_page_last               2410
_journal_paper_doi               10.1039/b302809g
_journal_year                    2003
_chemical_formula_sum            'C54 H61 Cl3 N4 O3 U'
_chemical_formula_weight         1158.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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                 95.906(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4648(10)
_cell_length_b                   14.3274(12)
_cell_length_c                   38.870(3)
_cell_measurement_reflns_used    24055
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.71
_cell_volume                     5243.0(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.788
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ 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  0.1043
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            24055
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7839
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0675
_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)+(0.0320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                4597
_reflns_number_total             7839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302809g.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7012939
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U U 0.83624(4) 0.30555(4) 0.184502(10) 0.02950(13) Uani 1 1 d . . .
Cl1 Cl 1.0935(3) 0.2753(2) 0.22035(6) 0.0345(8) Uani 1 1 d . . .
Cl2 Cl 0.6939(3) 0.2708(2) 0.24045(6) 0.0376(8) Uani 1 1 d . . .
Cl3 Cl 0.8577(3) 0.4869(2) 0.20171(7) 0.0361(8) Uani 1 1 d . . .
O1 O 0.8296(7) 0.1576(6) 0.17552(15) 0.027(2) Uani 1 1 d . . .
O2 O 0.9411(7) 0.3221(7) 0.13785(15) 0.032(2) Uani 1 1 d . . .
O3 O 0.6352(7) 0.3423(6) 0.15349(16) 0.030(2) Uani 1 1 d . . .
N1 N 0.5626(9) 0.0063(9) 0.2045(2) 0.037(3) Uani 1 1 d . . .
N2 N 0.3327(10) 0.4205(8) 0.1879(2) 0.034(3) Uani 1 1 d . . .
C1 C 0.7983(11) -0.0074(9) 0.1803(2) 0.025(3) Uani 1 1 d . . .
C2 C 0.8632(13) 0.0693(11) 0.1648(3) 0.039(4) Uani 1 1 d . . .
C3 C 0.9505(11) 0.0534(10) 0.1392(3) 0.033(3) Uani 1 1 d . . .
C4 C 0.9655(11) -0.0381(9) 0.1269(3) 0.031(3) Uani 1 1 d . . .
H4 H 1.0255 -0.0481 0.1098 0.037 Uiso 1 1 calc R . .
C5 C 0.8935(13) -0.1158(9) 0.1394(3) 0.034(3) Uani 1 1 d . . .
C6 C 0.8146(11) -0.0974(9) 0.1680(2) 0.029(3) Uani 1 1 d . . .
H6 H 0.7729 -0.1470 0.1786 0.035 Uiso 1 1 calc R . .
C7 C 0.8956(13) -0.2110(9) 0.1230(3) 0.035(3) Uani 1 1 d . . .
C8 C 0.9925(13) -0.2144(10) 0.0943(3) 0.048(4) Uani 1 1 d . . .
H8A H 0.9619 -0.1689 0.0770 0.072 Uiso 1 1 calc R . .
H8B H 0.9889 -0.2755 0.0842 0.072 Uiso 1 1 calc R . .
H8C H 1.0882 -0.2008 0.1037 0.072 Uiso 1 1 calc R . .
C9 C 0.7445(14) -0.2363(11) 0.1074(3) 0.061(5) Uani 1 1 d . . .
H9A H 0.6832 -0.2409 0.1255 0.092 Uiso 1 1 calc R . .
H9B H 0.7464 -0.2951 0.0956 0.092 Uiso 1 1 calc R . .
H9C H 0.7096 -0.1887 0.0913 0.092 Uiso 1 1 calc R . .
C10 C 0.9502(14) -0.2844(12) 0.1503(3) 0.067(6) Uani 1 1 d . . .
H10A H 1.0337 -0.2611 0.1637 0.101 Uiso 1 1 calc R . .
H10B H 0.9729 -0.3411 0.1389 0.101 Uiso 1 1 calc R . .
H10C H 0.8779 -0.2967 0.1654 0.101 Uiso 1 1 calc R . .
C11 C 1.0331(11) 0.1353(10) 0.1258(3) 0.040(4) Uani 1 1 d . . .
H11A H 1.0659 0.1754 0.1451 0.048 Uiso 1 1 calc R . .
H11B H 1.1160 0.1115 0.1160 0.048 Uiso 1 1 calc R . .
C12 C 0.9470(11) 0.1917(11) 0.0992(3) 0.034(3) Uani 1 1 d . . .
C13 C 0.8967(11) 0.2790(10) 0.1064(2) 0.034(4) Uani 1 1 d . . .
C14 C 0.8069(10) 0.3286(10) 0.0824(2) 0.032(4) Uani 1 1 d . . .
C15 C 0.7684(11) 0.2864(9) 0.0502(2) 0.028(3) Uani 1 1 d . . .
H15 H 0.7056 0.3177 0.0342 0.034 Uiso 1 1 calc R . .
C16 C 0.8187(12) 0.2015(11) 0.0413(2) 0.041(4) Uani 1 1 d . . .
C17 C 0.9052(11) 0.1526(10) 0.0664(2) 0.037(3) Uani 1 1 d . . .
H17 H 0.9361 0.0930 0.0614 0.044 Uiso 1 1 calc R . .
C18 C 0.7752(14) 0.1513(10) 0.0063(3) 0.045(4) Uani 1 1 d . . .
C19 C 0.6872(17) 0.2128(13) -0.0187(3) 0.085(5) Uani 1 1 d U . .
H19A H 0.6036 0.2325 -0.0087 0.128 Uiso 1 1 calc R . .
H19B H 0.6600 0.1787 -0.0396 0.128 Uiso 1 1 calc R . .
H19C H 0.7417 0.2665 -0.0239 0.128 Uiso 1 1 calc R . .
C20 C 0.6932(14) 0.0611(12) 0.0112(3) 0.061(4) Uani 1 1 d U . .
H20A H 0.6101 0.0749 0.0225 0.092 Uiso 1 1 calc R . .
H20B H 0.7527 0.0184 0.0252 0.092 Uiso 1 1 calc R . .
H20C H 0.6654 0.0334 -0.0109 0.092 Uiso 1 1 calc R . .
C21 C 0.9074(15) 0.1289(12) -0.0105(3) 0.067(5) Uani 1 1 d U . .
H21A H 0.9103 0.1667 -0.0308 0.101 Uiso 1 1 calc R . .
H21B H 0.9067 0.0642 -0.0168 0.101 Uiso 1 1 calc R . .
H21C H 0.9895 0.1417 0.0055 0.101 Uiso 1 1 calc R . .
C22 C 0.7379(11) 0.4194(9) 0.0914(3) 0.034(3) Uani 1 1 d . . .
H22A H 0.7442 0.4639 0.0728 0.040 Uiso 1 1 calc R . .
H22B H 0.7886 0.4451 0.1122 0.040 Uiso 1 1 calc R . .
C23 C 0.5821(12) 0.4050(9) 0.0971(3) 0.032(3) Uani 1 1 d . . .
C24 C 0.5405(11) 0.3682(9) 0.1276(2) 0.028(3) Uani 1 1 d . . .
C25 C 0.3981(12) 0.3605(9) 0.1319(2) 0.030(3) Uani 1 1 d . . .
C26 C 0.2924(11) 0.3784(9) 0.1046(3) 0.031(3) Uani 1 1 d . . .
H26 H 0.1976 0.3667 0.1073 0.037 Uiso 1 1 calc R . .
C27 C 0.3313(11) 0.4148(9) 0.0726(2) 0.030(3) Uani 1 1 d . . .
C28 C 0.4772(12) 0.4271(9) 0.0700(3) 0.030(3) Uani 1 1 d . . .
H28 H 0.5055 0.4509 0.0495 0.036 Uiso 1 1 calc R . .
C29 C 0.2162(11) 0.4371(10) 0.0429(3) 0.036(3) Uani 1 1 d . . .
C30 C 0.1080(13) 0.5054(10) 0.0555(3) 0.048(4) Uani 1 1 d . . .
H30A H 0.0651 0.4781 0.0744 0.073 Uiso 1 1 calc R . .
H30B H 0.0358 0.5187 0.0369 0.073 Uiso 1 1 calc R . .
H30C H 0.1552 0.5623 0.0630 0.073 Uiso 1 1 calc R . .
C31 C 0.1387(12) 0.3446(10) 0.0309(3) 0.047(4) Uani 1 1 d . . .
H31A H 0.2066 0.3010 0.0236 0.070 Uiso 1 1 calc R . .
H31B H 0.0680 0.3576 0.0120 0.070 Uiso 1 1 calc R . .
H31C H 0.0941 0.3184 0.0498 0.070 Uiso 1 1 calc R . .
C32 C 0.2831(11) 0.4840(11) 0.0118(3) 0.049(4) Uani 1 1 d . . .
H32A H 0.3377 0.5375 0.0199 0.074 Uiso 1 1 calc R . .
H32B H 0.2087 0.5030 -0.0054 0.074 Uiso 1 1 calc R . .
H32C H 0.3438 0.4399 0.0019 0.074 Uiso 1 1 calc R . .
C33 C 0.7218(10) 0.0082(10) 0.2124(2) 0.039(4) Uani 1 1 d . . .
H33A H 0.7503 -0.0398 0.2293 0.046 Uiso 1 1 calc R . .
H33B H 0.7502 0.0681 0.2225 0.046 Uiso 1 1 calc R . .
C34 C 0.5039(13) 0.0773(10) 0.1845(3) 0.042(3) Uani 1 1 d . . .
H34 H 0.5610 0.1232 0.1762 0.050 Uiso 1 1 calc R . .
C35 C 0.3590(13) 0.0800(10) 0.1768(3) 0.043(4) Uani 1 1 d . . .
H35 H 0.3167 0.1269 0.1628 0.051 Uiso 1 1 calc R . .
C36 C 0.2773(13) 0.0123(10) 0.1902(3) 0.040(3) Uani 1 1 d . . .
H36 H 0.1790 0.0154 0.1858 0.048 Uiso 1 1 calc R . .
C37 C 0.3365(12) -0.0582(10) 0.2095(3) 0.040(4) Uani 1 1 d . . .
H37 H 0.2807 -0.1046 0.2180 0.048 Uiso 1 1 calc R . .
C38 C 0.4831(12) -0.0595(9) 0.2164(3) 0.031(3) Uani 1 1 d . . .
H38 H 0.5262 -0.1077 0.2296 0.037 Uiso 1 1 calc R . .
C39 C 0.3471(12) 0.3322(10) 0.1668(3) 0.042(4) Uani 1 1 d . . .
H39A H 0.2562 0.3005 0.1630 0.050 Uiso 1 1 calc R . .
H39B H 0.4151 0.2901 0.1790 0.050 Uiso 1 1 calc R . .
C40 C 0.4371(12) 0.4412(10) 0.2129(3) 0.038(4) Uani 1 1 d . . .
H40 H 0.5160 0.4026 0.2172 0.046 Uiso 1 1 calc R . .
C41 C 0.4237(13) 0.5217(11) 0.2320(3) 0.043(4) Uani 1 1 d . . .
H41 H 0.4954 0.5367 0.2493 0.052 Uiso 1 1 calc R . .
C42 C 0.3112(12) 0.5787(11) 0.2266(3) 0.043(4) Uani 1 1 d . . .
H42 H 0.3041 0.6325 0.2397 0.052 Uiso 1 1 calc R . .
C43 C 0.2041(12) 0.5539(10) 0.2002(3) 0.036(3) Uani 1 1 d . . .
H43 H 0.1253 0.5923 0.1954 0.043 Uiso 1 1 calc R . .
C44 C 0.2159(12) 0.4722(10) 0.1814(3) 0.036(3) Uani 1 1 d . . .
H44 H 0.1439 0.4539 0.1647 0.044 Uiso 1 1 calc R . .
N3 N 0.0138(12) 0.2566(9) 0.3206(2) 0.046(3) Uani 1 1 d . . .
C45 C 0.1156(14) 0.2592(11) 0.3471(3) 0.049(4) Uani 1 1 d . . .
H45 H 0.1749 0.3111 0.3490 0.059 Uiso 1 1 calc R . .
C46 C 0.1392(13) 0.1906(13) 0.3717(3) 0.051(4) Uani 1 1 d . . .
H46 H 0.2102 0.1968 0.3899 0.061 Uiso 1 1 calc R . .
C47 C 0.0533(12) 0.1114(11) 0.3684(3) 0.041(3) Uani 1 1 d . . .
H47 H 0.0672 0.0629 0.3843 0.049 Uiso 1 1 calc R . .
C48 C -0.0524(12) 0.1059(12) 0.3414(3) 0.047(4) Uani 1 1 d . . .
H48 H -0.1128 0.0547 0.3385 0.056 Uiso 1 1 calc R . .
C49 C -0.0641(12) 0.1795(11) 0.3191(3) 0.038(3) Uani 1 1 d . . .
H49 H -0.1347 0.1751 0.3007 0.046 Uiso 1 1 calc R . .
N4 N 0.3133(11) 0.0134(10) 0.0806(3) 0.052(4) Uani 1 1 d . . .
C50 C 0.4381(13) -0.0264(10) 0.0946(3) 0.041(3) Uani 1 1 d . . .
H50 H 0.4388 -0.0899 0.0996 0.049 Uiso 1 1 calc R . .
C51 C 0.5611(14) 0.0228(10) 0.1016(3) 0.039(3) Uani 1 1 d . . .
H51 H 0.6432 -0.0071 0.1111 0.047 Uiso 1 1 calc R . .
C52 C 0.5628(12) 0.1188(10) 0.0945(3) 0.037(3) Uani 1 1 d . . .
H52 H 0.6438 0.1548 0.0998 0.045 Uiso 1 1 calc R . .
C53 C 0.4409(12) 0.1558(10) 0.0795(3) 0.040(4) Uani 1 1 d . . .
H53 H 0.4375 0.2189 0.0738 0.047 Uiso 1 1 calc R . .
C54 C 0.3215(13) 0.1017(11) 0.0726(3) 0.037(3) Uani 1 1 d . . .
H54 H 0.2408 0.1298 0.0615 0.044 Uiso 1 1 calc R . .
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'
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'
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'
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
O1 U O2 88.9(3) . . ?
O1 U O3 97.9(3) . . ?
O2 U O3 87.7(2) . . ?
O1 U Cl3 174.51(17) . . ?
O2 U Cl3 94.2(3) . . ?
O3 U Cl3 86.8(2) . . ?
O1 U Cl1 86.29(18) . . ?
O2 U Cl1 89.04(18) . . ?
O3 U Cl1 174.7(2) . . ?
Cl3 U Cl1 89.20(9) . . ?
O1 U Cl2 86.60(18) . . ?
O2 U Cl2 174.9(2) . . ?
O3 U Cl2 90.59(18) . . ?
Cl3 U Cl2 90.52(9) . . ?
Cl1 U Cl2 92.99(8) . . ?
C2 O1 U 161.9(7) . . ?
C13 O2 U 124.2(7) . . ?
C24 O3 U 162.7(7) . . ?
C38 N1 C34 121.2(10) . . ?
C38 N1 C33 122.5(11) . . ?
C34 N1 C33 116.3(11) . . ?
C44 N2 C40 123.2(12) . . ?
C44 N2 C39 118.5(10) . . ?
C40 N2 C39 118.2(11) . . ?
C6 C1 C2 120.1(11) . . ?
C6 C1 C33 119.9(11) . . ?
C2 C1 C33 119.8(11) . . ?
C3 C2 O1 122.9(12) . . ?
C3 C2 C1 119.8(13) . . ?
O1 C2 C1 117.3(11) . . ?
C2 C3 C4 119.2(12) . . ?
C2 C3 C11 119.0(13) . . ?
C4 C3 C11 121.8(10) . . ?
C3 C4 C5 123.2(11) . . ?
C4 C5 C6 115.6(12) . . ?
C4 C5 C7 122.6(10) . . ?
C6 C5 C7 121.8(11) . . ?
C1 C6 C5 121.8(11) . . ?
C5 C7 C8 112.0(11) . . ?
C5 C7 C9 109.1(11) . . ?
C8 C7 C9 108.1(10) . . ?
C5 C7 C10 110.1(10) . . ?
C8 C7 C10 107.4(11) . . ?
C9 C7 C10 110.0(11) . . ?
C12 C11 C3 113.0(9) . . ?
C13 C12 C17 118.3(11) . . ?
C13 C12 C11 121.8(10) . . ?
C17 C12 C11 119.7(13) . . ?
C12 C13 C14 121.7(11) . . ?
C12 C13 O2 120.1(10) . . ?
C14 C13 O2 118.1(11) . . ?
C13 C14 C15 117.6(12) . . ?
C13 C14 C22 122.1(10) . . ?
C15 C14 C22 119.9(9) . . ?
C16 C15 C14 123.1(10) . . ?
C15 C16 C17 117.7(11) . . ?
C15 C16 C18 124.5(10) . . ?
C17 C16 C18 117.5(13) . . ?
C16 C17 C12 121.5(13) . . ?
C19 C18 C21 105.9(12) . . ?
C19 C18 C20 108.8(12) . . ?
C21 C18 C20 109.3(13) . . ?
C19 C18 C16 112.0(13) . . ?
C21 C18 C16 108.7(10) . . ?
C20 C18 C16 112.0(10) . . ?
C14 C22 C23 111.4(10) . . ?
C24 C23 C28 118.9(10) . . ?
C24 C23 C22 122.6(9) . . ?
C28 C23 C22 118.5(10) . . ?
O3 C24 C25 118.4(9) . . ?
O3 C24 C23 121.5(10) . . ?
C25 C24 C23 120.0(9) . . ?
C24 C25 C26 121.5(10) . . ?
C24 C25 C39 121.8(9) . . ?
C26 C25 C39 116.8(10) . . ?
C25 C26 C27 119.8(10) . . ?
C28 C27 C26 116.8(9) . . ?
C28 C27 C29 123.0(10) . . ?
C26 C27 C29 120.2(10) . . ?
C27 C28 C23 122.7(10) . . ?
C30 C29 C27 109.8(9) . . ?
C30 C29 C31 109.2(10) . . ?
C27 C29 C31 108.8(11) . . ?
C30 C29 C32 108.0(11) . . ?
C27 C29 C32 110.8(9) . . ?
C31 C29 C32 110.2(10) . . ?
N1 C33 C1 112.5(8) . . ?
N1 C34 C35 119.0(12) . . ?
C34 C35 C36 119.0(13) . . ?
C37 C36 C35 121.5(12) . . ?
C36 C37 C38 117.9(13) . . ?
N1 C38 C37 121.3(12) . . ?
N2 C39 C25 108.1(11) . . ?
N2 C40 C41 118.0(12) . . ?
C42 C41 C40 122.5(12) . . ?
C41 C42 C43 117.4(13) . . ?
C44 C43 C42 120.2(12) . . ?
N2 C44 C43 118.5(11) . . ?
C49 N3 C45 114.3(12) . . ?
N3 C45 C46 124.7(15) . . ?
C45 C46 C47 118.0(12) . . ?
C48 C47 C46 119.0(14) . . ?
C49 C48 C47 116.6(14) . . ?
N3 C49 C48 127.5(11) . . ?
C54 N4 C50 115.2(12) . . ?
C51 C50 N4 123.1(14) . . ?
C50 C51 C52 119.6(13) . . ?
C53 C52 C51 116.4(13) . . ?
C52 C53 C54 120.8(14) . . ?
N4 C54 C53 124.6(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
U O1 2.148(9) . ?
U O2 2.168(6) . ?
U O3 2.208(6) . ?
U Cl3 2.686(4) . ?
U Cl1 2.713(3) . ?
U Cl2 2.719(3) . ?
O1 C2 1.379(15) . ?
O2 C13 1.394(13) . ?
O3 C24 1.331(12) . ?
N1 C38 1.320(15) . ?
N1 C34 1.363(16) . ?
N1 C33 1.506(12) . ?
N2 C44 1.333(15) . ?
N2 C40 1.345(14) . ?
N2 C39 1.522(16) . ?
C1 C6 1.392(16) . ?
C1 C2 1.422(16) . ?
C1 C33 1.520(14) . ?
C2 C3 1.378(16) . ?
C3 C4 1.407(18) . ?
C3 C11 1.531(17) . ?
C4 C5 1.417(16) . ?
C5 C6 1.423(14) . ?
C5 C7 1.507(17) . ?
C7 C8 1.516(15) . ?
C7 C9 1.539(16) . ?
C7 C10 1.545(17) . ?
C11 C12 1.487(16) . ?
C12 C13 1.377(18) . ?
C12 C17 1.411(15) . ?
C13 C14 1.393(15) . ?
C14 C15 1.403(14) . ?
C14 C22 1.512(16) . ?
C15 C16 1.363(18) . ?
C16 C17 1.396(16) . ?
C16 C18 1.555(16) . ?
C18 C19 1.501(19) . ?
C18 C21 1.504(17) . ?
C18 C20 1.529(19) . ?
C22 C23 1.528(14) . ?
C23 C24 1.389(15) . ?
C23 C28 1.409(14) . ?
C24 C25 1.380(14) . ?
C25 C26 1.404(14) . ?
C25 C39 1.541(14) . ?
C26 C27 1.430(14) . ?
C27 C28 1.406(14) . ?
C27 C29 1.536(13) . ?
C29 C30 1.532(17) . ?
C29 C31 1.563(17) . ?
C29 C32 1.573(15) . ?
C34 C35 1.374(15) . ?
C35 C36 1.374(17) . ?
C36 C37 1.347(17) . ?
C37 C38 1.386(15) . ?
C40 C41 1.385(18) . ?
C41 C42 1.342(17) . ?
C42 C43 1.411(15) . ?
C43 C44 1.391(18) . ?
N3 C49 1.326(16) . ?
N3 C45 1.336(15) . ?
C45 C46 1.37(2) . ?
C46 C47 1.395(19) . ?
C47 C48 1.378(15) . ?
C48 C49 1.361(19) . ?
N4 C54 1.306(17) . ?
N4 C50 1.373(16) . ?
C50 C51 1.364(16) . ?
C51 C52 1.403(18) . ?
C52 C53 1.347(15) . ?
C53 C54 1.375(16) . ?
