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#$Date: 2016-03-26 00:08:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180062 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/08/7050844.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_7050844
loop_
_publ_author_name
'Thuery, Pierre'
'Masci, B.'
'Nierlich, M.'
_publ_section_title
;
Supramolecular assemblies from uranyl ion complexes of
hexahomotrioxacalix[3]arenes and protonated [2.2.2]cryptand
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C102 H104 N2 O22 U2'
_chemical_formula_weight         2185.93
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.456(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3546(11)
_cell_length_b                   13.8369(9)
_cell_length_c                   28.0625(14)
_cell_measurement_temperature    100(2)
_cell_volume                     9098.6(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.596
_refine_diff_density_rms         0.148
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050844
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
U1 U 0.59654(2) 0.22995(3) 0.426925(17) 0.04396(15) Uani 1 1 d . . .
O1A O 0.6763(3) 0.2116(6) 0.4122(3) 0.045(2) Uani 1 1 d . . .
O2A O 0.6594(3) 0.3842(6) 0.4585(3) 0.049(2) Uani 1 1 d . . .
O3A O 0.5633(3) 0.3200(6) 0.4739(3) 0.045(2) Uani 1 1 d . . .
O4A O 0.4537(4) 0.2962(6) 0.3855(3) 0.058(2) Uani 1 1 d . . .
O5A O 0.5339(4) 0.1195(6) 0.3808(3) 0.052(2) Uani 1 1 d . . .
O6A O 0.5924(3) 0.1676(5) 0.2976(3) 0.049(2) Uani 1 1 d . . .
O7A O 0.6255(4) 0.1486(6) 0.4794(3) 0.057(2) Uani 1 1 d . . .
O8A O 0.5692(3) 0.3072(5) 0.3728(3) 0.046(2) Uani 1 1 d . . .
C1A C 0.6789(5) 0.2505(8) 0.3296(4) 0.035(3) Uani 1 1 d . . .
C2A C 0.6878(4) 0.2753(9) 0.3811(4) 0.040(3) Uani 1 1 d . . .
C3A C 0.7070(5) 0.3677(8) 0.4002(4) 0.045(3) Uani 1 1 d . . .
C4A C 0.7171(4) 0.4343(8) 0.3674(4) 0.035(3) Uani 1 1 d . . .
H4A H 0.7302 0.4956 0.3800 0.042 Uiso 1 1 calc R . .
C5A C 0.7083(4) 0.4124(8) 0.3153(4) 0.033(3) Uani 1 1 d . . .
C6A C 0.6882(5) 0.3184(8) 0.2991(4) 0.039(3) Uani 1 1 d . . .
H6A H 0.6807 0.3020 0.2650 0.047 Uiso 1 1 calc R . .
C7A C 0.7149(5) 0.4890(9) 0.2807(5) 0.045(3) Uani 1 1 d . . .
C8A C 0.7111(5) 0.5852(9) 0.2912(5) 0.047(3) Uani 1 1 d . . .
H8A H 0.7091 0.6025 0.3224 0.057 Uiso 1 1 calc R . .
C9A C 0.7103(5) 0.6578(10) 0.2562(6) 0.059(4) Uani 1 1 d . . .
H9A H 0.7060 0.7222 0.2635 0.071 Uiso 1 1 calc R . .
C10A C 0.7160(5) 0.6327(11) 0.2105(5) 0.053(4) Uani 1 1 d . . .
H10A H 0.7154 0.6808 0.1871 0.064 Uiso 1 1 calc R . .
C11A C 0.7225(5) 0.5375(10) 0.1993(5) 0.054(4) Uani 1 1 d . . .
H11A H 0.7282 0.5207 0.1695 0.065 Uiso 1 1 calc R . .
C12A C 0.7201(5) 0.4665(10) 0.2343(5) 0.048(3) Uani 1 1 d . . .
H12A H 0.7222 0.4018 0.2262 0.057 Uiso 1 1 calc R . .
C13A C 0.7144(5) 0.3931(9) 0.4538(4) 0.047(3) Uani 1 1 d . . .
H13A H 0.7419 0.3500 0.4779 0.056 Uiso 1 1 calc R . .
H13B H 0.7285 0.4588 0.4615 0.056 Uiso 1 1 calc R . .
C14A C 0.6483(5) 0.4579(9) 0.4911(4) 0.047(3) Uani 1 1 d . . .
H14A H 0.6714 0.5147 0.4929 0.056 Uiso 1 1 calc R . .
H14B H 0.6584 0.4331 0.5258 0.056 Uiso 1 1 calc R . .
C15A C 0.5861(5) 0.4850(9) 0.4689(4) 0.044(3) Uani 1 1 d . . .
C16A C 0.5459(5) 0.4088(10) 0.4611(4) 0.043(3) Uani 1 1 d . . .
C17A C 0.4882(5) 0.4337(10) 0.4395(5) 0.046(3) Uani 1 1 d . . .
C18A C 0.4714(5) 0.5277(10) 0.4257(4) 0.050(3) Uani 1 1 d . . .
H18A H 0.4326 0.5412 0.4099 0.060 Uiso 1 1 calc R . .
C19A C 0.5102(5) 0.6035(10) 0.4343(5) 0.049(3) Uani 1 1 d . . .
C20A C 0.5682(5) 0.5791(9) 0.4565(4) 0.046(3) Uani 1 1 d . . .
H20A H 0.5954 0.6277 0.4630 0.056 Uiso 1 1 calc R . .
C21A C 0.4929(6) 0.7082(12) 0.4183(5) 0.062(4) Uani 1 1 d . . .
C22A C 0.5243(6) 0.7658(11) 0.4009(5) 0.065(4) Uani 1 1 d . . .
H22A H 0.5567 0.7413 0.3972 0.078 Uiso 1 1 calc R . .
C23A C 0.5086(8) 0.8633(13) 0.3883(7) 0.093(6) Uani 1 1 d . . .
H23A H 0.5320 0.9047 0.3790 0.111 Uiso 1 1 calc R . .
C24A C 0.4582(9) 0.8956(14) 0.3899(7) 0.103(6) Uani 1 1 d U . .
H24A H 0.4472 0.9595 0.3816 0.123 Uiso 1 1 calc R . .
C25A C 0.4229(9) 0.8324(15) 0.4039(7) 0.110(6) Uani 1 1 d U . .
H25A H 0.3876 0.8533 0.4029 0.132 Uiso 1 1 calc R . .
C26A C 0.4415(7) 0.7377(11) 0.4193(5) 0.074(4) Uani 1 1 d U . .
H26A H 0.4196 0.6957 0.4300 0.089 Uiso 1 1 calc R . .
C27A C 0.4454(5) 0.3478(10) 0.4269(4) 0.054(4) Uani 1 1 d . . .
H27A H 0.4535 0.3065 0.4568 0.065 Uiso 1 1 calc R . .
H27B H 0.4065 0.3712 0.4161 0.065 Uiso 1 1 calc R . .
C28A C 0.4277(5) 0.2034(9) 0.3743(4) 0.049(3) Uani 1 1 d . . .
H28A H 0.3870 0.2086 0.3664 0.058 Uiso 1 1 calc R . .
H28B H 0.4443 0.1607 0.4036 0.058 Uiso 1 1 calc R . .
C29A C 0.4380(5) 0.1646(8) 0.3285(5) 0.047(3) Uani 1 1 d . . .
C30A C 0.4918(5) 0.1307(8) 0.3338(4) 0.042(3) Uani 1 1 d . . .
C31A C 0.5007(5) 0.1064(8) 0.2885(4) 0.042(3) Uani 1 1 d . . .
C32A C 0.4583(5) 0.1177(8) 0.2404(5) 0.044(3) Uani 1 1 d . . .
H32A H 0.4658 0.1038 0.2112 0.052 Uiso 1 1 calc R . .
C33A C 0.4039(5) 0.1499(9) 0.2349(5) 0.045(3) Uani 1 1 d . . .
C34A C 0.3953(5) 0.1747(8) 0.2790(4) 0.045(3) Uani 1 1 d . . .
H34A H 0.3599 0.1989 0.2758 0.054 Uiso 1 1 calc R . .
C35A C 0.3598(6) 0.1714(9) 0.1825(5) 0.050(3) Uani 1 1 d . . .
C36A C 0.3716(6) 0.2000(9) 0.1401(5) 0.056(4) Uani 1 1 d . . .
H36A H 0.4095 0.2058 0.1437 0.067 Uiso 1 1 calc R . .
C37A C 0.3292(5) 0.2200(9) 0.0928(4) 0.050(3) Uani 1 1 d . . .
H37A H 0.3387 0.2365 0.0649 0.060 Uiso 1 1 calc R . .
C38A C 0.2720(6) 0.2154(9) 0.0868(5) 0.056(4) Uani 1 1 d . . .
H38A H 0.2429 0.2326 0.0558 0.068 Uiso 1 1 calc R . .
C39A C 0.2603(6) 0.1849(9) 0.1279(5) 0.059(4) Uani 1 1 d . . .
H39A H 0.2223 0.1790 0.1238 0.070 Uiso 1 1 calc R . .
C40A C 0.3011(6) 0.1626(9) 0.1744(5) 0.060(4) Uani 1 1 d . . .
H40A H 0.2907 0.1416 0.2011 0.072 Uiso 1 1 calc R . .
C41A C 0.5591(5) 0.0777(9) 0.2921(5) 0.048(3) Uani 1 1 d . . .
H41A H 0.5771 0.0360 0.3216 0.058 Uiso 1 1 calc R . .
H41B H 0.5567 0.0432 0.2612 0.058 Uiso 1 1 calc R . .
C42A C 0.6521(5) 0.1547(8) 0.3092(4) 0.044(3) Uani 1 1 d . . .
H42A H 0.6586 0.1373 0.2784 0.052 Uiso 1 1 calc R . .
H42B H 0.6677 0.1044 0.3348 0.052 Uiso 1 1 calc R . .
U2 U 0.243706(19) 0.78759(3) -0.032828(17) 0.04175(15) Uani 1 1 d . . .
O1B O 0.2492(3) 0.6993(5) -0.0969(3) 0.047(2) Uani 1 1 d . . .
O2B O 0.1979(4) 0.6164(6) -0.0289(4) 0.055(2) Uani 1 1 d . . .
O3B O 0.1860(3) 0.7941(5) 0.0106(3) 0.047(2) Uani 1 1 d . . .
O4B O 0.2906(3) 0.8827(6) 0.0768(3) 0.047(2) Uani 1 1 d . . .
O5B O 0.3018(3) 0.9121(5) -0.0239(3) 0.040(2) Uani 1 1 d . . .
O6B O 0.3772(3) 0.7553(5) -0.0477(3) 0.042(2) Uani 1 1 d . . .
O7B O 0.1894(3) 0.8551(5) -0.0806(3) 0.045(2) Uani 1 1 d . . .
O8B O 0.2988(3) 0.7212(5) 0.0140(3) 0.0390(19) Uani 1 1 d . . .
C1B C 0.3332(5) 0.6071(8) -0.0828(4) 0.039(3) Uani 1 1 d . . .
C2B C 0.2785(5) 0.6144(8) -0.0855(4) 0.039(3) Uani 1 1 d . . .
C3B C 0.2514(5) 0.5346(9) -0.0728(4) 0.039(3) Uani 1 1 d . . .
C4B C 0.2813(5) 0.4478(8) -0.0583(4) 0.037(3) Uani 1 1 d . . .
H4B H 0.2637 0.3944 -0.0505 0.044 Uiso 1 1 calc R . .
C5B C 0.3375(5) 0.4408(8) -0.0554(4) 0.035(3) Uani 1 1 d . . .
C6B C 0.3631(5) 0.5207(8) -0.0671(4) 0.039(3) Uani 1 1 d . . .
H6B H 0.4007 0.5166 -0.0645 0.047 Uiso 1 1 calc R . .
C7B C 0.3692(5) 0.3491(8) -0.0347(4) 0.039(3) Uani 1 1 d . . .
C8B C 0.4260(5) 0.3502(9) 0.0016(4) 0.045(3) Uani 1 1 d . . .
H8B H 0.4456 0.4083 0.0113 0.055 Uiso 1 1 calc R . .
C9B C 0.4522(5) 0.2634(9) 0.0225(4) 0.048(3) Uani 1 1 d . . .
H9B H 0.4893 0.2637 0.0469 0.057 Uiso 1 1 calc R . .
C10B C 0.4237(6) 0.1771(11) 0.0076(5) 0.061(4) Uani 1 1 d . . .
H10B H 0.4421 0.1201 0.0224 0.074 Uiso 1 1 calc R . .
C11B C 0.3699(6) 0.1727(9) -0.0282(5) 0.051(3) Uani 1 1 d . . .
H11B H 0.3512 0.1138 -0.0380 0.061 Uiso 1 1 calc R . .
C12B C 0.3432(5) 0.2588(9) -0.0498(4) 0.048(3) Uani 1 1 d . . .
H12B H 0.3067 0.2563 -0.0753 0.057 Uiso 1 1 calc R . .
C13B C 0.1932(5) 0.5468(9) -0.0700(5) 0.052(4) Uani 1 1 d . . .
H13C H 0.1660 0.5702 -0.1028 0.063 Uiso 1 1 calc R . .
H13D H 0.1797 0.4851 -0.0627 0.063 Uiso 1 1 calc R . .
C14B C 0.1590(6) 0.6013(10) -0.0030(6) 0.065(4) Uani 1 1 d . . .
H14C H 0.1523 0.5327 -0.0009 0.078 Uiso 1 1 calc R . .
H14D H 0.1228 0.6323 -0.0222 0.078 Uiso 1 1 calc R . .
C15B C 0.1846(5) 0.6431(9) 0.0500(6) 0.048(3) Uani 1 1 d . . .
C16B C 0.1985(5) 0.7423(9) 0.0547(5) 0.043(3) Uani 1 1 d . . .
C17B C 0.2284(5) 0.7849(8) 0.1011(4) 0.038(3) Uani 1 1 d . . .
C18B C 0.2388(5) 0.7316(9) 0.1461(5) 0.048(3) Uani 1 1 d . . .
H18B H 0.2570 0.7609 0.1781 0.058 Uiso 1 1 calc R . .
C19B C 0.2226(6) 0.6378(11) 0.1437(6) 0.055(4) Uani 1 1 d . . .
C20B C 0.1958(6) 0.5935(10) 0.0962(7) 0.063(4) Uani 1 1 d . . .
H20B H 0.1851 0.5290 0.0951 0.076 Uiso 1 1 calc R . .
C21B C 0.2378(7) 0.5786(11) 0.1940(7) 0.074(5) Uani 1 1 d . . .
C22B C 0.2849(8) 0.6066(13) 0.2368(6) 0.082(5) Uani 1 1 d . . .
H22B H 0.3064 0.6602 0.2354 0.099 Uiso 1 1 calc R . .
C23B C 0.2999(9) 0.5504(15) 0.2836(7) 0.109(7) Uani 1 1 d . . .
H23B H 0.3298 0.5696 0.3136 0.131 Uiso 1 1 calc R . .
C24B C 0.2698(9) 0.4703(15) 0.2832(8) 0.103(6) Uani 1 1 d U . .
H24B H 0.2838 0.4286 0.3113 0.123 Uiso 1 1 calc R . .
C25B C 0.2206(9) 0.4472(13) 0.2443(7) 0.103(6) Uani 1 1 d U . .
H25B H 0.1972 0.3983 0.2478 0.123 Uiso 1 1 calc R . .
C26B C 0.2051(9) 0.5025(14) 0.1958(8) 0.101(6) Uani 1 1 d U . .
H26B H 0.1733 0.4852 0.1669 0.122 Uiso 1 1 calc R . .
C27B C 0.2511(5) 0.8851(8) 0.1020(4) 0.041(3) Uani 1 1 d . . .
H27C H 0.2201 0.9293 0.0842 0.049 Uiso 1 1 calc R . .
H27D H 0.2700 0.9070 0.1373 0.049 Uiso 1 1 calc R . .
C28B C 0.3141(5) 0.9752(8) 0.0752(4) 0.042(3) Uani 1 1 d . . .
H28C H 0.3263 1.0060 0.1088 0.051 Uiso 1 1 calc R . .
H28D H 0.2859 1.0163 0.0503 0.051 Uiso 1 1 calc R . .
C29B C 0.3651(5) 0.9592(8) 0.0596(5) 0.038(3) Uani 1 1 d . . .
C30B C 0.3555(5) 0.9244(8) 0.0100(4) 0.041(3) Uani 1 1 d . . .
C31B C 0.4017(5) 0.9014(8) -0.0034(4) 0.037(3) Uani 1 1 d . . .
C32B C 0.4567(5) 0.9198(8) 0.0319(5) 0.044(3) Uani 1 1 d . . .
H32B H 0.4874 0.9041 0.0230 0.053 Uiso 1 1 calc R . .
C33B C 0.4675(5) 0.9606(8) 0.0797(5) 0.043(3) Uani 1 1 d . . .
C34B C 0.4211(5) 0.9766(8) 0.0940(4) 0.040(3) Uani 1 1 d . . .
H34B H 0.4276 0.9992 0.1270 0.049 Uiso 1 1 calc R . .
C35B C 0.5259(5) 0.9890(8) 0.1160(4) 0.039(3) Uani 1 1 d . . .
C36B C 0.5738(5) 0.9316(9) 0.1225(4) 0.047(3) Uani 1 1 d . . .
H36B H 0.5687 0.8734 0.1047 0.057 Uiso 1 1 calc R . .
C37B C 0.6281(5) 0.9588(10) 0.1543(5) 0.057(4) Uani 1 1 d . . .
H37B H 0.6592 0.9195 0.1580 0.068 Uiso 1 1 calc R . .
C38B C 0.6357(6) 1.0454(10) 0.1807(5) 0.055(4) Uani 1 1 d . . .
H38B H 0.6722 1.0644 0.2023 0.066 Uiso 1 1 calc R . .
C39B C 0.5893(5) 1.1040(9) 0.1752(5) 0.048(3) Uani 1 1 d . . .
H39B H 0.5942 1.1622 0.1930 0.058 Uiso 1 1 calc R . .
C40B C 0.5366(5) 1.0745(9) 0.1432(4) 0.045(3) Uani 1 1 d . . .
H40B H 0.5058 1.1145 0.1393 0.054 Uiso 1 1 calc R . .
C41B C 0.3912(5) 0.8539(7) -0.0547(4) 0.036(3) Uani 1 1 d . . .
H41C H 0.3598 0.8849 -0.0821 0.043 Uiso 1 1 calc R . .
H41D H 0.4250 0.8569 -0.0629 0.043 Uiso 1 1 calc R . .
C42B C 0.3605(5) 0.6966(8) -0.0924(4) 0.044(3) Uani 1 1 d . . .
H42C H 0.3935 0.6799 -0.1001 0.053 Uiso 1 1 calc R . .
H42D H 0.3337 0.7314 -0.1216 0.053 Uiso 1 1 calc R . .
N1 N 0.5200(5) 0.4727(9) 0.2870(4) 0.068(4) Uani 1 1 d . . .
H1 H 0.4877 0.5291 0.2612 0.081 Uiso 1 1 d R . .
N2 N 0.4093(4) 0.6268(6) 0.1049(3) 0.035(2) Uani 1 1 d . . .
H2 H 0.4474 0.5966 0.1314 0.042 Uiso 1 1 d R . .
O1 O 0.3955(4) 0.4934(6) 0.2369(3) 0.057(2) Uani 1 1 d . . .
O2 O 0.3662(3) 0.4556(5) 0.1311(3) 0.043(2) Uani 1 1 d . . .
O3 O 0.5309(4) 0.6686(8) 0.2894(3) 0.068(3) Uani 1 1 d . . .
O4 O 0.4551(3) 0.7296(6) 0.1960(3) 0.058(2) Uani 1 1 d . . .
O5 O 0.5141(3) 0.4980(6) 0.1809(3) 0.048(2) Uani 1 1 d . . .
O6 O 0.5078(3) 0.5752(6) 0.0878(3) 0.045(2) Uani 1 1 d . . .
C1 C 0.4738(6) 0.4163(11) 0.2995(5) 0.066(4) Uani 1 1 d . . .
H1A H 0.4628 0.3589 0.2781 0.079 Uiso 1 1 calc R . .
H1B H 0.4894 0.3961 0.3353 0.079 Uiso 1 1 calc R . .
C2 C 0.4233(6) 0.4771(12) 0.2901(5) 0.074(5) Uani 1 1 d . . .
H2A H 0.3975 0.4452 0.3032 0.088 Uiso 1 1 calc R . .
H2B H 0.4347 0.5383 0.3080 0.088 Uiso 1 1 calc R . .
C3 C 0.3617(6) 0.4109(9) 0.2118(5) 0.057(4) Uani 1 1 d . . .
H3A H 0.3362 0.3933 0.2287 0.068 Uiso 1 1 calc R . .
H3B H 0.3863 0.3562 0.2135 0.068 Uiso 1 1 calc R . .
C4 C 0.3276(5) 0.4375(9) 0.1559(5) 0.048(3) Uani 1 1 d . . .
H4C H 0.3020 0.3851 0.1387 0.057 Uiso 1 1 calc R . .
H4D H 0.3048 0.4947 0.1543 0.057 Uiso 1 1 calc R . .
C5 C 0.3368(5) 0.4931(8) 0.0806(4) 0.043(3) Uani 1 1 d . . .
H5A H 0.3054 0.5339 0.0799 0.051 Uiso 1 1 calc R . .
H5B H 0.3216 0.4407 0.0562 0.051 Uiso 1 1 calc R . .
C6 C 0.3788(5) 0.5505(8) 0.0669(4) 0.038(3) Uani 1 1 d . . .
H6C H 0.4069 0.5066 0.0633 0.045 Uiso 1 1 calc R . .
H6D H 0.3590 0.5808 0.0336 0.045 Uiso 1 1 calc R . .
C7 C 0.5587(6) 0.5228(12) 0.3317(5) 0.071(5) Uani 1 1 d . . .
H7A H 0.5905 0.4809 0.3505 0.086 Uiso 1 1 calc R . .
H7B H 0.5392 0.5392 0.3544 0.086 Uiso 1 1 calc R . .
C8 C 0.5803(5) 0.6121(12) 0.3163(6) 0.077(5) Uani 1 1 d . . .
H8C H 0.6059 0.6465 0.3464 0.092 Uiso 1 1 calc R . .
H8D H 0.6006 0.5970 0.2941 0.092 Uiso 1 1 calc R . .
C9 C 0.5419(6) 0.7561(11) 0.2670(6) 0.079(5) Uani 1 1 d . . .
H9C H 0.5632 0.7418 0.2456 0.095 Uiso 1 1 calc R . .
H9D H 0.5640 0.8007 0.2939 0.095 Uiso 1 1 calc R . .
C10 C 0.4845(6) 0.7997(11) 0.2348(5) 0.084(5) Uani 1 1 d . . .
H10C H 0.4629 0.8133 0.2562 0.101 Uiso 1 1 calc R . .
H10D H 0.4894 0.8595 0.2190 0.101 Uiso 1 1 calc R . .
C11 C 0.4008(5) 0.7595(8) 0.1639(4) 0.049(3) Uani 1 1 d . . .
H11C H 0.4034 0.8146 0.1434 0.059 Uiso 1 1 calc R . .
H11D H 0.3790 0.7784 0.1842 0.059 Uiso 1 1 calc R . .
C12 C 0.3720(5) 0.6753(8) 0.1289(4) 0.044(3) Uani 1 1 d . . .
H12C H 0.3609 0.6278 0.1487 0.052 Uiso 1 1 calc R . .
H12D H 0.3375 0.6984 0.1016 0.052 Uiso 1 1 calc R . .
C13 C 0.5496(6) 0.4081(10) 0.2613(5) 0.054(4) Uani 1 1 d . . .
H13E H 0.5879 0.4318 0.2685 0.065 Uiso 1 1 calc R . .
H13F H 0.5524 0.3429 0.2747 0.065 Uiso 1 1 calc R . .
C14 C 0.5163(5) 0.4081(10) 0.2053(5) 0.056(4) Uani 1 1 d . . .
H14E H 0.5327 0.3608 0.1894 0.067 Uiso 1 1 calc R . .
H14F H 0.4777 0.3878 0.1991 0.067 Uiso 1 1 calc R . .
C15 C 0.5645(5) 0.5176(10) 0.1705(5) 0.055(4) Uani 1 1 d . . .
H15A H 0.5742 0.4619 0.1544 0.066 Uiso 1 1 calc R . .
H15B H 0.5965 0.5317 0.2023 0.066 Uiso 1 1 calc R . .
C16 C 0.5514(5) 0.6033(9) 0.1348(5) 0.051(3) Uani 1 1 d . . .
H16A H 0.5388 0.6574 0.1498 0.061 Uiso 1 1 calc R . .
H16B H 0.5853 0.6228 0.1290 0.061 Uiso 1 1 calc R . .
C17 C 0.4743(5) 0.6526(8) 0.0570(5) 0.044(3) Uani 1 1 d . . .
H17A H 0.4508 0.6280 0.0232 0.052 Uiso 1 1 calc R . .
H17B H 0.4996 0.7013 0.0526 0.052 Uiso 1 1 calc R . .
C18 C 0.4367(5) 0.6984(9) 0.0811(5) 0.051(3) Uani 1 1 d . . .
H18C H 0.4593 0.7434 0.1075 0.061 Uiso 1 1 calc R . .
H18D H 0.4070 0.7350 0.0550 0.061 Uiso 1 1 calc R . .
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 O8A 1.768(8) . ?
U1 O7A 1.775(7) . ?
U1 O3A 2.203(8) . ?
U1 O5A 2.228(8) . ?
U1 O1A 2.227(8) . ?
U1 O2A 2.609(8) . ?
U1 O4A 3.478(9) . ?
U1 O6A 3.692(9) . ?
O1A C2A 1.348(13) . ?
O2A C13A 1.456(14) . ?
O2A C14A 1.467(13) . ?
O3A C16A 1.308(13) . ?
O4A C28A 1.423(13) . ?
O4A C27A 1.447(13) . ?
O5A C30A 1.352(12) . ?
O6A C42A 1.433(13) . ?
O6A C41A 1.477(13) . ?
C1A C6A 1.351(15) . ?
C1A C2A 1.417(15) . ?
C1A C42A 1.500(14) . ?
C2A C3A 1.401(15) . ?
C3A C4A 1.396(15) . ?
C3A C13A 1.483(16) . ?
C4A C5A 1.422(14) . ?
C5A C6A 1.409(14) . ?
C5A C7A 1.490(16) . ?
C7A C8A 1.375(16) . ?
C7A C12A 1.393(17) . ?
C8A C9A 1.399(17) . ?
C9A C10A 1.390(18) . ?
C10A C11A 1.379(17) . ?
C11A C12A 1.408(16) . ?
C14A C15A 1.503(16) . ?
C15A C20A 1.379(16) . ?
C15A C16A 1.425(16) . ?
C16A C17A 1.397(16) . ?
C17A C18A 1.378(16) . ?
C17A C27A 1.555(17) . ?
C18A C19A 1.395(17) . ?
C19A C20A 1.401(16) . ?
C19A C21A 1.530(18) . ?
C21A C22A 1.343(18) . ?
C21A C26A 1.376(19) . ?
C22A C23A 1.412(19) . ?
C23A C24A 1.37(2) . ?
C24A C25A 1.41(2) . ?
C25A C26A 1.41(2) . ?
C28A C29A 1.505(16) . ?
C29A C34A 1.404(16) . ?
C29A C30A 1.396(16) . ?
C30A C31A 1.415(16) . ?
C31A C32A 1.375(15) . ?
C31A C41A 1.499(16) . ?
C32A C33A 1.399(16) . ?
C33A C34A 1.380(16) . ?
C33A C35A 1.498(17) . ?
C35A C36A 1.392(17) . ?
C35A C40A 1.421(17) . ?
C36A C37A 1.380(16) . ?
C37A C38A 1.397(17) . ?
C38A C39A 1.364(18) . ?
C39A C40A 1.356(17) . ?
U2 O8B 1.766(6) . ?
U2 O7B 1.776(7) . ?
U2 O5B 2.217(7) . ?
U2 O1B 2.222(8) . ?
U2 O3B 2.234(9) . ?
U2 O2B 2.658(9) . ?
U2 O4B 3.132(8) . ?
U2 O6B 3.594(8) . ?
O1B C2B 1.362(13) . ?
O2B C14B 1.447(16) . ?
O2B C13B 1.473(14) . ?
O3B C16B 1.360(13) . ?
O4B C28B 1.419(12) . ?
O4B C27B 1.432(13) . ?
O5B C30B 1.342(12) . ?
O6B C42B 1.416(12) . ?
O6B C41B 1.442(12) . ?
C1B C2B 1.363(16) . ?
C1B C6B 1.395(15) . ?
C1B C42B 1.491(16) . ?
C2B C3B 1.416(16) . ?
C3B C4B 1.395(15) . ?
C3B C13B 1.518(16) . ?
C4B C5B 1.399(16) . ?
C5B C6B 1.385(15) . ?
C5B C7B 1.495(15) . ?
C7B C12B 1.400(15) . ?
C7B C8B 1.410(15) . ?
C8B C9B 1.390(15) . ?
C9B C10B 1.375(17) . ?
C10B C11B 1.352(17) . ?
C11B C12B 1.389(15) . ?
C14B C15B 1.492(18) . ?
C15B C16B 1.410(16) . ?
C15B C20B 1.397(18) . ?
C16B C17B 1.364(15) . ?
C17B C18B 1.399(15) . ?
C17B C27B 1.497(15) . ?
C18B C19B 1.356(17) . ?
C19B C20B 1.387(18) . ?
C19B C21B 1.55(2) . ?
C21B C26B 1.35(2) . ?
C21B C22B 1.39(2) . ?
C22B C23B 1.45(2) . ?
C23B C24B 1.34(2) . ?
C24B C25B 1.35(2) . ?
C25B C26B 1.48(2) . ?
C28B C29B 1.532(16) . ?
C29B C34B 1.400(14) . ?
C29B C30B 1.405(16) . ?
C30B C31B 1.397(16) . ?
C31B C32B 1.390(14) . ?
C31B C41B 1.511(15) . ?
C32B C33B 1.385(16) . ?
C33B C34B 1.397(16) . ?
C33B C35B 1.494(15) . ?
C35B C40B 1.377(15) . ?
C35B C36B 1.403(15) . ?
C36B C37B 1.378(15) . ?
C37B C38B 1.382(17) . ?
C38B C39B 1.388(17) . ?
C39B C40B 1.359(14) . ?
N1 C7 1.441(16) . ?
N1 C13 1.515(16) . ?
N1 C1 1.555(17) . ?
N2 C6 1.490(12) . ?
N2 C18 1.504(14) . ?
N2 C12 1.511(14) . ?
O1 C2 1.405(14) . ?
O1 C3 1.440(13) . ?
O2 C5 1.424(12) . ?
O2 C4 1.422(14) . ?
O3 C9 1.439(17) . ?
O3 C8 1.424(14) . ?
O4 C11 1.389(13) . ?
O4 C10 1.436(14) . ?
O5 C14 1.409(14) . ?
O5 C15 1.441(14) . ?
O6 C16 1.414(13) . ?
O6 C17 1.434(12) . ?
C1 C2 1.468(18) . ?
C3 C4 1.518(16) . ?
C5 C6 1.493(16) . ?
C7 C8 1.48(2) . ?
C9 C10 1.516(18) . ?
C11 C12 1.519(15) . ?
C13 C14 1.474(16) . ?
C15 C16 1.506(16) . ?
C17 C18 1.504(16) . ?
