#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007180.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_7007180
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            'C62 H90 Cl2 O8 U'
_chemical_formula_weight         1272.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patter
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.682(2)
_cell_angle_beta                 101.230(2)
_cell_angle_gamma                104.5130(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9717(5)
_cell_length_b                   14.9505(6)
_cell_length_c                   15.6364(6)
_cell_measurement_reflns_used    92098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.91
_cell_volume                     3032.0(2)
_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); 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and four 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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            92098
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.423
_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    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         11496
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0409
_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)+(0.0617P)²+0.3753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                9761
_reflns_number_total             11496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601237j.txt
_cod_data_source_block           1.2thf
_cod_database_code               7007180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.050901(13) 0.402072(12) 0.252644(11) 0.03324(7) Uani 1 1 d . . .
Cl1 Cl -0.00900(10) 0.52713(9) 0.16441(8) 0.0464(3) Uani 1 1 d . . .
Cl2 Cl -0.08007(9) 0.40011(9) 0.35867(8) 0.0432(3) Uani 1 1 d . . .
O1 O 0.2063(2) 0.4473(2) 0.2440(2) 0.0356(7) Uani 1 1 d . . .
O2 O 0.0478(2) 0.3361(2) 0.08835(19) 0.0329(7) Uani 1 1 d . . .
O3 O 0.0440(2) 0.2588(2) 0.25213(19) 0.0332(7) Uani 1 1 d . . .
O4 O 0.1550(2) 0.4022(2) 0.41195(19) 0.0339(7) Uani 1 1 d . . .
O5 O 0.1256(2) 0.5718(2) 0.3554(2) 0.0399(8) Uani 1 1 d . . .
O6 O -0.1366(2) 0.3064(3) 0.1608(2) 0.0436(8) Uani 1 1 d . . .
C1 C 0.3825(4) 0.5109(3) 0.3186(3) 0.0361(10) Uani 1 1 d . . .
C2 C 0.3039(3) 0.4804(3) 0.2404(3) 0.0346(10) Uani 1 1 d . . .
C3 C 0.3281(4) 0.4844(3) 0.1577(3) 0.0358(10) Uani 1 1 d . . .
C4 C 0.4300(4) 0.5189(3) 0.1554(3) 0.0400(11) Uani 1 1 d . . .
H4 H 0.4454 0.5211 0.1003 0.048 Uiso 1 1 calc R . .
C5 C 0.5091(4) 0.5501(3) 0.2318(3) 0.0407(11) Uani 1 1 d . . .
C6 C 0.4819(4) 0.5458(3) 0.3131(3) 0.0381(11) Uani 1 1 d . . .
H6 H 0.5331 0.5673 0.3655 0.046 Uiso 1 1 calc R . .
C7 C 0.6221(4) 0.5866(4) 0.2313(3) 0.0505(14) Uani 1 1 d . . .
C8 C 0.6800(5) 0.5235(6) 0.2743(5) 0.079(2) Uani 1 1 d . . .
H8A H 0.6712 0.5237 0.3337 0.118 Uiso 1 1 calc R . .
H8B H 0.7512 0.5471 0.2766 0.118 Uiso 1 1 calc R . .
H8C H 0.6539 0.4601 0.2395 0.118 Uiso 1 1 calc R . .
C9 C 0.6685(5) 0.6875(5) 0.2866(5) 0.078(2) Uani 1 1 d . . .
H9A H 0.6353 0.7289 0.2596 0.118 Uiso 1 1 calc R . .
H9B H 0.7400 0.7079 0.2888 0.118 Uiso 1 1 calc R . .
H9C H 0.6594 0.6891 0.3460 0.118 Uiso 1 1 calc R . .
C10 C 0.6372(4) 0.5844(5) 0.1371(4) 0.0653(18) Uani 1 1 d . . .
H10A H 0.6092 0.5209 0.1025 0.098 Uiso 1 1 calc R . .
H10B H 0.7087 0.6057 0.1397 0.098 Uiso 1 1 calc R . .
H10C H 0.6033 0.6250 0.1097 0.098 Uiso 1 1 calc R . .
C11 C 0.2440(4) 0.4423(3) 0.0731(3) 0.0373(10) Uani 1 1 d . . .
H11A H 0.2684 0.4599 0.0223 0.045 Uiso 1 1 calc R . .
H11B H 0.1864 0.4665 0.0772 0.045 Uiso 1 1 calc R . .
C12 C 0.2114(3) 0.3357(3) 0.0612(3) 0.0333(10) Uani 1 1 d . . .
C13 C 0.1181(3) 0.2866(3) 0.0723(3) 0.0339(10) Uani 1 1 d . . .
C14 C 0.0924(3) 0.1898(3) 0.0692(3) 0.0324(10) Uani 1 1 d . . .
C15 C 0.1643(3) 0.1424(3) 0.0545(3) 0.0356(10) Uani 1 1 d . . .
H15 H 0.1490 0.0781 0.0544 0.043 Uiso 1 1 calc R . .
C16 C 0.2571(3) 0.1878(3) 0.0403(3) 0.0365(10) Uani 1 1 d . . .
C17 C 0.2794(4) 0.2846(3) 0.0449(3) 0.0377(11) Uani 1 1 d . . .
H17 H 0.3422 0.3166 0.0367 0.045 Uiso 1 1 calc R . .
C18 C 0.3355(4) 0.1344(4) 0.0241(4) 0.0447(12) Uani 1 1 d . . .
C19 C 0.2846(4) 0.0302(4) -0.0165(5) 0.070(2) Uani 1 1 d . . .
H19A H 0.2508 0.0010 0.0244 0.105 Uiso 1 1 calc R . .
H19B H 0.3352 0.0001 -0.0285 0.105 Uiso 1 1 calc R . .
H19C H 0.2356 0.0235 -0.0712 0.105 Uiso 1 1 calc R . .
C20 C 0.3967(5) 0.1754(5) -0.0392(5) 0.0694(18) Uani 1 1 d . . .
H20A H 0.3509 0.1739 -0.0942 0.104 Uiso 1 1 calc R . .
H20B H 0.4418 0.1386 -0.0508 0.104 Uiso 1 1 calc R . .
H20C H 0.4358 0.2396 -0.0122 0.104 Uiso 1 1 calc R . .
C21 C 0.4094(4) 0.1454(5) 0.1137(4) 0.0630(16) Uani 1 1 d . . .
H21A H 0.4384 0.2113 0.1409 0.094 Uiso 1 1 calc R . .
H21B H 0.4628 0.1181 0.1044 0.094 Uiso 1 1 calc R . .
H21C H 0.3734 0.1137 0.1521 0.094 Uiso 1 1 calc R . .
C22 C -0.0089(3) 0.1359(3) 0.0836(3) 0.0347(10) Uani 1 1 d . . .
H22A H -0.0529 0.1767 0.0846 0.042 Uiso 1 1 calc R . .
H22B H -0.0418 0.0823 0.0341 0.042 Uiso 1 1 calc R . .
C23 C 0.0043(3) 0.1012(3) 0.1693(3) 0.0313(9) Uani 1 1 d . . .
C24 C 0.0313(3) 0.1660(3) 0.2511(3) 0.0328(10) Uani 1 1 d . . .
C25 C 0.0485(3) 0.1342(3) 0.3315(3) 0.0323(10) Uani 1 1 d . . .
C26 C 0.0375(3) 0.0391(3) 0.3287(3) 0.0373(10) Uani 1 1 d . . .
H26 H 0.0495 0.0189 0.3822 0.045 Uiso 1 1 calc R . .
C27 C 0.0091(3) -0.0280(3) 0.2484(3) 0.0349(10) Uani 1 1 d . . .
C28 C -0.0072(3) 0.0053(3) 0.1698(3) 0.0358(10) Uani 1 1 d . . .
H28 H -0.0265 -0.0377 0.1156 0.043 Uiso 1 1 calc R . .
C29 C 0.0025(4) -0.1322(3) 0.2449(3) 0.0386(11) Uani 1 1 d . . .
C30 C 0.0057(5) -0.1574(4) 0.3364(4) 0.0526(14) Uani 1 1 d . . .
H30A H 0.0691 -0.1210 0.3771 0.079 Uiso 1 1 calc R . .
H30B H -0.0003 -0.2235 0.3312 0.079 Uiso 1 1 calc R . .
H30C H -0.0497 -0.1436 0.3583 0.079 Uiso 1 1 calc R . .
C31 C -0.0976(4) -0.1966(4) 0.1801(3) 0.0469(12) Uani 1 1 d . . .
H31A H -0.0990 -0.2616 0.1769 0.070 Uiso 1 1 calc R . .
H31B H -0.1013 -0.1824 0.1219 0.070 Uiso 1 1 calc R . .
H31C H -0.1547 -0.1858 0.2012 0.070 Uiso 1 1 calc R . .
C32 C 0.0932(4) -0.1523(4) 0.2113(4) 0.0519(14) Uani 1 1 d . . .
H32A H 0.1559 -0.1124 0.2509 0.078 Uiso 1 1 calc R . .
H32B H 0.0895 -0.1398 0.1525 0.078 Uiso 1 1 calc R . .
H32C H 0.0907 -0.2173 0.2096 0.078 Uiso 1 1 calc R . .
C33 C 0.0881(3) 0.2055(3) 0.4186(3) 0.0354(10) Uani 1 1 d . . .
H33A H 0.0839 0.1738 0.4680 0.042 Uiso 1 1 calc R . .
H33B H 0.0475 0.2494 0.4209 0.042 Uiso 1 1 calc R . .
C34 C 0.1987(3) 0.2587(3) 0.4255(3) 0.0335(10) Uani 1 1 d . . .
C35 C 0.2283(3) 0.3526(3) 0.4185(3) 0.0331(10) Uani 1 1 d . . .
C36 C 0.3266(3) 0.3983(3) 0.4149(3) 0.0342(10) Uani 1 1 d . . .
C37 C 0.3961(3) 0.3456(3) 0.4162(3) 0.0368(10) Uani 1 1 d . . .
H37 H 0.4614 0.3743 0.4109 0.044 Uiso 1 1 calc R . .
C38 C 0.3719(3) 0.2515(3) 0.4251(3) 0.0377(11) Uani 1 1 d . . .
C39 C 0.2725(3) 0.2094(3) 0.4302(3) 0.0378(11) Uani 1 1 d . . .
H39 H 0.2546 0.1471 0.4369 0.045 Uiso 1 1 calc R . .
C40 C 0.4499(4) 0.1954(4) 0.4311(3) 0.0415(11) Uani 1 1 d . . .
C41 C 0.5439(4) 0.2425(4) 0.3987(4) 0.0526(14) Uani 1 1 d . . .
H41A H 0.5223 0.2499 0.3387 0.079 Uiso 1 1 calc R . .
H41B H 0.5891 0.2036 0.4005 0.079 Uiso 1 1 calc R . .
H41C H 0.5786 0.3034 0.4368 0.079 Uiso 1 1 calc R . .
C42 C 0.4016(4) 0.0953(4) 0.3737(4) 0.0530(14) Uani 1 1 d . . .
H42A H 0.3460 0.0628 0.3956 0.079 Uiso 1 1 calc R . .
H42B H 0.4518 0.0615 0.3766 0.079 Uiso 1 1 calc R . .
H42C H 0.3768 0.0990 0.3130 0.079 Uiso 1 1 calc R . .
C43 C 0.4831(4) 0.1892(4) 0.5287(4) 0.0512(13) Uani 1 1 d . . .
H43A H 0.5182 0.2513 0.5642 0.077 Uiso 1 1 calc R . .
H43B H 0.5278 0.1498 0.5337 0.077 Uiso 1 1 calc R . .
H43C H 0.4242 0.1625 0.5495 0.077 Uiso 1 1 calc R . .
C44 C 0.3570(4) 0.5004(3) 0.4070(3) 0.0356(10) Uani 1 1 d . . .
H44A H 0.4158 0.5356 0.4551 0.043 Uiso 1 1 calc R . .
H44B H 0.3015 0.5271 0.4131 0.043 Uiso 1 1 calc R . .
C45 C -0.0187(4) 0.3390(4) 0.0053(3) 0.0421(11) Uani 1 1 d . . .
H45A H 0.0202 0.3493 -0.0384 0.063 Uiso 1 1 calc R . .
H45B H -0.0487 0.3896 0.0156 0.063 Uiso 1 1 calc R . .
H45C H -0.0716 0.2801 -0.0160 0.063 Uiso 1 1 calc R . .
C46 C 0.1536(4) 0.4501(4) 0.4998(3) 0.0397(11) Uani 1 1 d . . .
H46A H 0.1440 0.4051 0.5374 0.060 Uiso 1 1 calc R . .
H46B H 0.0987 0.4783 0.4943 0.060 Uiso 1 1 calc R . .
H46C H 0.2171 0.4982 0.5255 0.060 Uiso 1 1 calc R . .
C47 C 0.0676(4) 0.6215(4) 0.4021(3) 0.0457(12) Uani 1 1 d . . .
H47A H 0.0340 0.5832 0.4386 0.055 Uiso 1 1 calc R . .
H47B H 0.0166 0.6371 0.3602 0.055 Uiso 1 1 calc R . .
C48 C 0.1463(4) 0.7108(4) 0.4601(4) 0.0484(13) Uani 1 1 d . . .
H48A H 0.1784 0.6992 0.5166 0.058 Uiso 1 1 calc R . .
H48B H 0.1158 0.7616 0.4714 0.058 Uiso 1 1 calc R . .
C49 C 0.2234(4) 0.7338(4) 0.4022(4) 0.0491(13) Uani 1 1 d . . .
H49A H 0.2173 0.7882 0.3770 0.059 Uiso 1 1 calc R . .
H49B H 0.2926 0.7470 0.4373 0.059 Uiso 1 1 calc R . .
C50 C 0.1955(4) 0.6456(4) 0.3290(4) 0.0476(12) Uani 1 1 d . . .
H50A H 0.1634 0.6572 0.2726 0.057 Uiso 1 1 calc R . .
H50B H 0.2561 0.6274 0.3225 0.057 Uiso 1 1 calc R . .
C51 C -0.2132(4) 0.3528(5) 0.1291(4) 0.0580(15) Uani 1 1 d . . .
H51A H -0.2047 0.3721 0.0739 0.070 Uiso 1 1 calc R . .
H51B H -0.2077 0.4082 0.1732 0.070 Uiso 1 1 calc R . .
C52 C -0.3161(4) 0.2794(5) 0.1143(4) 0.0679(18) Uani 1 1 d . . .
H52A H -0.3691 0.3092 0.1215 0.081 Uiso 1 1 calc R . .
H52B H -0.3357 0.2384 0.0557 0.081 Uiso 1 1 calc R . .
C53 C -0.2948(4) 0.2260(5) 0.1870(4) 0.0580(15) Uani 1 1 d . . .
H53A H -0.3433 0.1637 0.1734 0.070 Uiso 1 1 calc R . .
H53B H -0.2965 0.2603 0.2443 0.070 Uiso 1 1 calc R . .
C54 C -0.1891(4) 0.2202(4) 0.1858(4) 0.0514(13) Uani 1 1 d . . .
H54A H -0.1534 0.2160 0.2442 0.062 Uiso 1 1 calc R . .
H54B H -0.1922 0.1648 0.1428 0.062 Uiso 1 1 calc R . .
O7 O 0.2895(4) 0.7965(4) 0.0981(3) 0.0859(15) Uani 1 1 d U . .
C55 C 0.3074(6) 0.7160(5) 0.1290(5) 0.079(2) Uani 1 1 d . . .
H55A H 0.3277 0.6774 0.0842 0.095 Uiso 1 1 calc R . .
H55B H 0.2456 0.6781 0.1402 0.095 Uiso 1 1 calc R . .
C56 C 0.3888(7) 0.7484(5) 0.2118(6) 0.093(2) Uani 1 1 d DU . .
H56A H 0.3674 0.7186 0.2586 0.111 Uiso 1 1 calc R . .
H56B H 0.4500 0.7333 0.2021 0.111 Uiso 1 1 calc R . .
C57 C 0.4076(10) 0.8498(6) 0.2359(8) 0.138(4) Uani 1 1 d DU . .
H57A H 0.4803 0.8814 0.2523 0.165 Uiso 1 1 calc R . .
H57B H 0.3794 0.8661 0.2860 0.165 Uiso 1 1 calc R . .
C58 C 0.3572(6) 0.8784(5) 0.1561(5) 0.084(2) Uani 1 1 d . . .
H58A H 0.3205 0.9225 0.1734 0.100 Uiso 1 1 calc R . .
H58B H 0.4077 0.9089 0.1269 0.100 Uiso 1 1 calc R . .
O8 O 0.2425(3) 0.9966(4) 0.5257(3) 0.0721(12) Uani 1 1 d . . .
C59 C 0.3164(5) 0.9594(5) 0.5726(4) 0.0633(16) Uani 1 1 d . . .
H59A H 0.3838 1.0039 0.5861 0.076 Uiso 1 1 calc R . .
H59B H 0.3173 0.9006 0.5370 0.076 Uiso 1 1 calc R . .
C60 C 0.2862(8) 0.9428(8) 0.6564(6) 0.111(3) Uani 1 1 d U . .
H60A H 0.2395 0.8801 0.6473 0.133 Uiso 1 1 calc R . .
H60B H 0.3454 0.9498 0.7039 0.133 Uiso 1 1 calc R . .
C61 C 0.2363(6) 1.0158(6) 0.6770(5) 0.080(2) Uani 1 1 d . . .
H61A H 0.2853 1.0740 0.7125 0.097 Uiso 1 1 calc R . .
H61B H 0.1843 0.9950 0.7086 0.097 Uiso 1 1 calc R . .
C62 C 0.1901(6) 1.0285(7) 0.5863(5) 0.084(2) Uani 1 1 d U . .
H62A H 0.1186 0.9927 0.5677 0.101 Uiso 1 1 calc R . .
H62B H 0.1951 1.0946 0.5879 0.101 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'
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
O3 U O1 96.54(12) . . ?
O3 U O2 77.29(10) . . ?
O1 U O2 74.82(10) . . ?
O3 U O4 74.70(10) . . ?
O1 U O4 76.61(11) . . ?
O2 U O4 136.93(9) . . ?
O3 U O5 141.80(11) . . ?
O1 U O5 75.15(11) . . ?
O2 U O5 132.77(10) . . ?
O4 U O5 67.10(10) . . ?
O3 U O6 75.64(11) . . ?
O1 U O6 143.84(11) . . ?
O2 U O6 69.02(10) . . ?
O4 U O6 131.97(10) . . ?
O5 U O6 131.69(10) . . ?
O3 U Cl1 147.30(8) . . ?
O1 U Cl1 94.99(9) . . ?
O2 U Cl1 76.40(7) . . ?
O4 U Cl1 137.89(7) . . ?
O5 U Cl1 70.85(8) . . ?
O6 U Cl1 77.03(9) . . ?
O3 U Cl2 91.93(8) . . ?
O1 U Cl2 146.35(8) . . ?
O2 U Cl2 138.81(7) . . ?
O4 U Cl2 74.37(7) . . ?
O5 U Cl2 78.11(7) . . ?
O6 U Cl2 69.80(7) . . ?
Cl1 U Cl2 95.19(4) . . ?
C2 O1 U 176.9(3) . . ?
C13 O2 C45 111.3(3) . . ?
C13 O2 U 118.3(2) . . ?
C45 O2 U 130.4(3) . . ?
C24 O3 U 175.3(3) . . ?
C35 O4 C46 110.9(3) . . ?
C35 O4 U 118.6(2) . . ?
C46 O4 U 130.5(3) . . ?
C50 O5 C47 104.1(4) . . ?
C50 O5 U 120.2(3) . . ?
C47 O5 U 124.8(3) . . ?
C54 O6 C51 107.6(4) . . ?
C54 O6 U 119.3(3) . . ?
C51 O6 U 122.6(3) . . ?
C6 C1 C2 119.5(4) . . ?
C6 C1 C44 121.3(4) . . ?
C2 C1 C44 119.1(4) . . ?
O1 C2 C1 120.7(4) . . ?
O1 C2 C3 120.0(4) . . ?
C1 C2 C3 119.3(4) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 C11 121.8(4) . . ?
C2 C3 C11 118.8(4) . . ?
C5 C4 C3 122.7(4) . . ?
C4 C5 C6 116.5(4) . . ?
C4 C5 C7 123.9(4) . . ?
C6 C5 C7 119.5(4) . . ?
C1 C6 C5 122.9(4) . . ?
C10 C7 C9 109.3(5) . . ?
C10 C7 C8 108.2(5) . . ?
C9 C7 C8 107.9(5) . . ?
C10 C7 C5 112.2(4) . . ?
C9 C7 C5 110.4(4) . . ?
C8 C7 C5 108.7(5) . . ?
C3 C11 C12 109.0(4) . . ?
C13 C12 C17 117.8(4) . . ?
C13 C12 C11 122.1(4) . . ?
C17 C12 C11 119.9(4) . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 O2 119.2(4) . . ?
C14 C13 O2 119.1(4) . . ?
C13 C14 C15 118.1(4) . . ?
C13 C14 C22 122.1(4) . . ?
C15 C14 C22 119.8(4) . . ?
C16 C15 C14 122.2(4) . . ?
C15 C16 C17 117.4(4) . . ?
C15 C16 C18 121.7(4) . . ?
C17 C16 C18 120.9(4) . . ?
C16 C17 C12 122.6(4) . . ?
C19 C18 C20 107.5(5) . . ?
C19 C18 C21 109.6(5) . . ?
C20 C18 C21 108.4(5) . . ?
C19 C18 C16 111.9(4) . . ?
C20 C18 C16 111.3(5) . . ?
C21 C18 C16 108.0(4) . . ?
C23 C22 C14 112.0(4) . . ?
C24 C23 C28 118.8(4) . . ?
C24 C23 C22 119.7(4) . . ?
C28 C23 C22 121.5(4) . . ?
O3 C24 C23 119.8(4) . . ?
O3 C24 C25 120.5(4) . . ?
C23 C24 C25 119.7(4) . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 C33 121.1(4) . . ?
C24 C25 C33 119.3(4) . . ?
C25 C26 C27 122.6(5) . . ?
C28 C27 C26 116.9(4) . . ?
C28 C27 C29 120.2(4) . . ?
C26 C27 C29 122.8(4) . . ?
C27 C28 C23 122.6(4) . . ?
C30 C29 C27 111.9(4) . . ?
C30 C29 C32 109.1(4) . . ?
C27 C29 C32 108.5(4) . . ?
C30 C29 C31 107.8(4) . . ?
C27 C29 C31 110.8(4) . . ?
C32 C29 C31 108.7(4) . . ?
C25 C33 C34 108.4(4) . . ?
C35 C34 C39 117.9(4) . . ?
C35 C34 C33 122.4(4) . . ?
C39 C34 C33 119.4(4) . . ?
C36 C35 C34 122.5(4) . . ?
C36 C35 O4 118.9(4) . . ?
C34 C35 O4 118.5(4) . . ?
C35 C36 C37 117.6(4) . . ?
C35 C36 C44 121.6(4) . . ?
C37 C36 C44 120.8(4) . . ?
C38 C37 C36 122.7(4) . . ?
C37 C38 C39 117.4(4) . . ?
C37 C38 C40 122.6(4) . . ?
C39 C38 C40 120.0(4) . . ?
C38 C39 C34 121.8(5) . . ?
C38 C40 C42 110.3(4) . . ?
C38 C40 C43 107.8(4) . . ?
C42 C40 C43 109.2(5) . . ?
C38 C40 C41 112.0(4) . . ?
C42 C40 C41 107.9(4) . . ?
C43 C40 C41 109.6(4) . . ?
C36 C44 C1 111.9(4) . . ?
O5 C47 C48 104.8(4) . . ?
C47 C48 C49 102.4(4) . . ?
C50 C49 C48 104.9(4) . . ?
O5 C50 C49 106.8(4) . . ?
O6 C51 C52 105.7(5) . . ?
C53 C52 C51 101.8(5) . . ?
C52 C53 C54 102.1(5) . . ?
O6 C54 C53 106.6(5) . . ?
C58 O7 C55 108.9(5) . . ?
O7 C55 C56 108.6(6) . . ?
C57 C56 C55 105.9(8) . . ?
C56 C57 C58 106.4(8) . . ?
O7 C58 C57 107.7(7) . . ?
C62 O8 C59 107.8(5) . . ?
O8 C59 C60 106.5(6) . . ?
C61 C60 C59 103.8(7) . . ?
C60 C61 C62 102.7(6) . . ?
O8 C62 C61 108.7(6) . . ?
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 O3 2.118(3) . ?
U O1 2.144(3) . ?
U O2 2.597(3) . ?
U O4 2.628(3) . ?
U O5 2.627(3) . ?
U O6 2.647(3) . ?
U Cl1 2.6857(13) . ?
U Cl2 2.6958(12) . ?
O1 C2 1.343(5) . ?
O2 C13 1.407(5) . ?
O2 C45 1.455(5) . ?
O3 C24 1.352(5) . ?
O4 C35 1.405(5) . ?
O4 C46 1.456(5) . ?
O5 C50 1.448(6) . ?
O5 C47 1.453(6) . ?
O6 C54 1.464(7) . ?
O6 C51 1.464(7) . ?
C1 C6 1.381(7) . ?
C1 C2 1.402(6) . ?
C1 C44 1.514(6) . ?
C2 C3 1.406(6) . ?
C3 C4 1.396(7) . ?
C3 C11 1.516(6) . ?
C4 C5 1.388(7) . ?
C5 C6 1.401(7) . ?
C5 C7 1.538(7) . ?
C7 C10 1.526(7) . ?
C7 C9 1.530(8) . ?
C7 C8 1.537(9) . ?
C11 C12 1.516(6) . ?
C12 C13 1.385(6) . ?
C12 C17 1.397(6) . ?
C13 C14 1.392(7) . ?
C14 C15 1.400(6) . ?
C14 C22 1.521(6) . ?
C15 C16 1.382(7) . ?
C16 C17 1.390(7) . ?
C16 C18 1.544(6) . ?
C18 C19 1.519(7) . ?
C18 C20 1.528(8) . ?
C18 C21 1.530(8) . ?
C22 C23 1.504(6) . ?
C23 C24 1.404(6) . ?
C23 C28 1.403(6) . ?
C24 C25 1.408(6) . ?
C25 C26 1.385(7) . ?
C25 C33 1.507(6) . ?
C26 C27 1.402(7) . ?
C27 C28 1.395(7) . ?
C27 C29 1.528(7) . ?
C29 C30 1.529(7) . ?
C29 C32 1.541(7) . ?
C29 C31 1.546(7) . ?
C33 C34 1.525(6) . ?
C34 C35 1.388(7) . ?
C34 C39 1.407(6) . ?
C35 C36 1.387(6) . ?
C36 C37 1.395(6) . ?
C36 C44 1.510(7) . ?
C37 C38 1.396(7) . ?
C38 C39 1.398(7) . ?
C38 C40 1.530(7) . ?
C40 C42 1.533(7) . ?
C40 C43 1.530(7) . ?
C40 C41 1.543(7) . ?
C47 C48 1.525(7) . ?
C48 C49 1.544(8) . ?
C49 C50 1.521(7) . ?
C51 C52 1.525(8) . ?
C52 C53 1.509(9) . ?
C53 C54 1.505(7) . ?
O7 C58 1.403(9) . ?
O7 C55 1.424(8) . ?
C55 C56 1.471(10) . ?
C56 C57 1.448(8) . ?
C57 C58 1.486(12) . ?
O8 C62 1.403(8) . ?
O8 C59 1.425(8) . ?
C59 C60 1.488(11) . ?
C60 C61 1.465(11) . ?
C61 C62 1.500(10) . ?
