#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100746.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_7100746
loop_
_publ_author_name
'M. Ephritikhine'
'Lionel Salmon'
'Pierre Thuery'
_publ_section_title
;
Uranium(IV) complexes of calix[n]arenes (n = 4, 6 and 8)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516438a
_journal_year                    2006
_chemical_formula_sum            'C101 H92 Cl11 N9 O8 U3'
_chemical_formula_weight         2663.88
_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                 112.569(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7818(14)
_cell_length_b                   30.660(3)
_cell_length_c                   19.4331(19)
_cell_measurement_temperature    100(2)
_cell_volume                     10333.6(17)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.712
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100746
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 1.19200(3) 0.486615(19) 0.33549(3) 0.04982(18) Uani 1 1 d . . .
U2 U 0.76447(3) 0.641355(17) 0.12050(3) 0.04834(17) Uani 1 1 d . . .
U3 U 0.75058(3) 0.351412(17) 0.10198(3) 0.04676(17) Uani 1 1 d . . .
Cl1 Cl 1.0927(2) 0.47741(15) 0.4004(2) 0.0817(12) Uani 1 1 d . . .
Cl2 Cl 1.2967(2) 0.42970(13) 0.42496(18) 0.0695(10) Uani 1 1 d . . .
Cl3 Cl 1.26887(19) 0.55388(12) 0.42202(18) 0.0610(9) Uani 1 1 d . . .
Cl4 Cl 0.76426(19) 0.55352(11) 0.12060(17) 0.0548(8) Uani 1 1 d . . .
Cl5 Cl 0.7642(3) 0.72775(14) 0.1207(3) 0.0887(13) Uani 1 1 d . . .
Cl6 Cl 0.8449(2) 0.64361(14) 0.0336(2) 0.0739(11) Uani 1 1 d . . .
Cl7 Cl 0.6287(2) 0.63697(15) 0.0051(2) 0.0851(13) Uani 1 1 d . . .
Cl8 Cl 0.76371(18) 0.43756(12) 0.10121(18) 0.0569(9) Uani 1 1 d . . .
Cl9 Cl 0.7253(3) 0.26637(15) 0.0918(3) 0.0959(14) Uani 1 1 d . . .
Cl10 Cl 0.6103(3) 0.36170(15) -0.0062(2) 0.0887(13) Uani 1 1 d . . .
Cl11 Cl 0.8284(2) 0.34377(15) 0.0141(2) 0.0823(12) Uani 1 1 d . . .
O1 O 1.1436(4) 0.4352(3) 0.2580(4) 0.053(2) Uani 1 1 d . . .
O2 O 1.2804(4) 0.4890(3) 0.2840(4) 0.048(2) Uani 1 1 d . . .
O3 O 1.1381(4) 0.5356(3) 0.2555(4) 0.050(2) Uani 1 1 d . . .
O4 O 0.8694(5) 0.6352(3) 0.2154(5) 0.058(2) Uani 1 1 d . . .
O5 O 0.7083(5) 0.6399(3) 0.1979(5) 0.049(2) Uani 1 1 d . . .
O6 O 0.6640(5) 0.4996(3) 0.1862(5) 0.050(2) Uani 1 1 d . . .
O7 O 0.6946(5) 0.3500(3) 0.1826(4) 0.045(2) Uani 1 1 d . . .
O8 O 0.8539(4) 0.3527(3) 0.1973(4) 0.044(2) Uani 1 1 d . . .
C1 C 1.0588(8) 0.3789(5) 0.1898(7) 0.051(3) Uani 1 1 d . . .
C2 C 1.1298(7) 0.4000(4) 0.2137(6) 0.047(3) Uani 1 1 d . . .
C3 C 1.1867(7) 0.3836(5) 0.1878(6) 0.047(3) Uani 1 1 d . . .
C4 C 1.1713(8) 0.3483(5) 0.1434(7) 0.057(4) Uani 1 1 d . . .
H4 H 1.2090 0.3376 0.1279 0.068 Uiso 1 1 calc R . .
C5 C 1.0992(8) 0.3272(5) 0.1198(8) 0.067(4) Uani 1 1 d . . .
H5A H 1.0897 0.3028 0.0891 0.080 Uiso 1 1 calc R . .
C6 C 1.0442(8) 0.3423(5) 0.1416(8) 0.065(4) Uani 1 1 d . . .
H6A H 0.9963 0.3288 0.1251 0.078 Uiso 1 1 calc R . .
C7 C 1.2635(6) 0.4077(4) 0.2110(7) 0.053(3) Uani 1 1 d . . .
H7A H 1.2829 0.4130 0.2642 0.063 Uiso 1 1 calc R . .
H7B H 1.3003 0.3890 0.2012 0.063 Uiso 1 1 calc R . .
C8 C 1.2587(6) 0.4499(5) 0.1719(7) 0.046(3) Uani 1 1 d . . .
C9 C 1.2652(7) 0.4892(5) 0.2112(7) 0.047(3) Uani 1 1 d . . .
C10 C 1.2542(6) 0.5298(5) 0.1727(7) 0.047(3) Uani 1 1 d . . .
C11 C 1.2464(6) 0.5285(6) 0.0985(7) 0.058(4) Uani 1 1 d . . .
H11 H 1.2420 0.5547 0.0731 0.070 Uiso 1 1 calc R . .
C12 C 1.2450(7) 0.4911(5) 0.0619(7) 0.049(3) Uani 1 1 d . . .
H12 H 1.2407 0.4918 0.0126 0.059 Uiso 1 1 calc R . .
C13 C 1.2501(7) 0.4517(5) 0.0975(6) 0.054(4) Uani 1 1 d . . .
H13 H 1.2477 0.4259 0.0715 0.065 Uiso 1 1 calc R . .
C14 C 1.2598(7) 0.5720(4) 0.2164(7) 0.051(3) Uani 1 1 d . . .
H14A H 1.2937 0.5922 0.2052 0.062 Uiso 1 1 calc R . .
H14B H 1.2826 0.5656 0.2693 0.062 Uiso 1 1 calc R . .
C15 C 1.1815(7) 0.5939(5) 0.1984(7) 0.057(4) Uani 1 1 d . . .
C16 C 1.1249(7) 0.5754(5) 0.2212(7) 0.055(4) Uani 1 1 d . . .
C17 C 1.0551(7) 0.5979(5) 0.2061(7) 0.054(4) Uani 1 1 d . . .
C18 C 1.0435(8) 0.6381(5) 0.1706(8) 0.066(4) Uani 1 1 d . . .
H18 H 0.9980 0.6534 0.1617 0.079 Uiso 1 1 calc R . .
C19 C 1.0991(8) 0.6555(5) 0.1484(8) 0.058(4) Uani 1 1 d . . .
H19 H 1.0902 0.6820 0.1234 0.070 Uiso 1 1 calc R . .
C20 C 1.1673(8) 0.6339(5) 0.1629(7) 0.055(4) Uani 1 1 d . . .
H20 H 1.2046 0.6464 0.1486 0.066 Uiso 1 1 calc R . .
C21 C 0.9931(7) 0.5779(5) 0.2291(7) 0.063(4) Uani 1 1 d . . .
H21A H 0.9441 0.5789 0.1870 0.075 Uiso 1 1 calc R . .
H21B H 1.0057 0.5475 0.2417 0.075 Uiso 1 1 calc R . .
C22 C 0.9846(7) 0.6002(5) 0.2936(7) 0.054(4) Uani 1 1 d . . .
C23 C 0.9205(7) 0.6253(5) 0.2850(7) 0.060(4) Uani 1 1 d . . .
C24 C 0.9062(9) 0.6424(6) 0.3453(9) 0.077(5) Uani 1 1 d . . .
C25 C 0.9631(9) 0.6347(6) 0.4163(8) 0.076(5) Uani 1 1 d . . .
H25 H 0.9557 0.6455 0.4578 0.092 Uiso 1 1 calc R . .
C26 C 1.0306(9) 0.6114(6) 0.4270(9) 0.080(5) Uani 1 1 d . . .
H26 H 1.0696 0.6087 0.4740 0.096 Uiso 1 1 calc R . .
C27 C 1.0369(9) 0.5931(6) 0.3663(8) 0.074(4) Uani 1 1 d . . .
H27 H 1.0786 0.5748 0.3735 0.089 Uiso 1 1 calc R . .
C28 C 0.8334(8) 0.6671(5) 0.3357(8) 0.066(4) Uani 1 1 d . . .
H28A H 0.8168 0.6839 0.2899 0.079 Uiso 1 1 calc R . .
H28B H 0.8434 0.6871 0.3769 0.079 Uiso 1 1 calc R . .
C29 C 0.7691(7) 0.6346(5) 0.3329(8) 0.058(4) Uani 1 1 d . . .
C30 C 0.7108(8) 0.6231(5) 0.2639(7) 0.054(4) Uani 1 1 d . . .
C31 C 0.6531(7) 0.5924(4) 0.2621(7) 0.046(3) Uani 1 1 d . . .
C32 C 0.6590(9) 0.5749(5) 0.3272(8) 0.069(4) Uani 1 1 d . . .
H32 H 0.6233 0.5538 0.3268 0.083 Uiso 1 1 calc R . .
C33 C 0.7164(9) 0.5866(5) 0.3959(7) 0.068(4) Uani 1 1 d . . .
H33 H 0.7179 0.5739 0.4399 0.081 Uiso 1 1 calc R . .
C34 C 0.7687(8) 0.6163(6) 0.3968(8) 0.065(4) Uani 1 1 d . . .
H34 H 0.8060 0.6247 0.4423 0.078 Uiso 1 1 calc R . .
C35 C 0.5920(7) 0.5821(4) 0.1867(6) 0.049(3) Uani 1 1 d . . .
H35A H 0.6155 0.5811 0.1502 0.059 Uiso 1 1 calc R . .
H35B H 0.5539 0.6053 0.1724 0.059 Uiso 1 1 calc R . .
C36 C 0.5511(7) 0.5385(5) 0.1854(6) 0.048(3) Uani 1 1 d . . .
C37 C 0.5899(6) 0.4995(4) 0.1861(6) 0.041(3) Uani 1 1 d . . .
C38 C 0.5571(6) 0.4592(4) 0.1859(6) 0.038(3) Uani 1 1 d . . .
C39 C 0.4827(6) 0.4566(4) 0.1878(6) 0.045(3) Uani 1 1 d . . .
H39 H 0.4595 0.4298 0.1879 0.054 Uiso 1 1 calc R . .
C40 C 0.4460(7) 0.4952(5) 0.1895(8) 0.056(4) Uani 1 1 d . . .
H40 H 0.3978 0.4943 0.1925 0.067 Uiso 1 1 calc R . .
C41 C 0.4785(7) 0.5355(5) 0.1868(7) 0.054(4) Uani 1 1 d . . .
H41 H 0.4509 0.5609 0.1860 0.065 Uiso 1 1 calc R . .
C42 C 0.5996(7) 0.4178(4) 0.1835(6) 0.047(3) Uani 1 1 d . . .
H42A H 0.6216 0.4215 0.1461 0.057 Uiso 1 1 calc R . .
H42B H 0.5621 0.3944 0.1667 0.057 Uiso 1 1 calc R . .
C43 C 0.6634(6) 0.4031(4) 0.2548(6) 0.042(3) Uani 1 1 d . . .
C44 C 0.7097(6) 0.3683(4) 0.2511(6) 0.042(3) Uani 1 1 d . . .
C45 C 0.7683(7) 0.3507(4) 0.3149(6) 0.042(3) Uani 1 1 d . . .
C46 C 0.7785(7) 0.3701(5) 0.3828(7) 0.057(4) Uani 1 1 d . . .
H46 H 0.8143 0.3584 0.4266 0.068 Uiso 1 1 calc R . .
C47 C 0.7358(6) 0.4070(4) 0.3863(6) 0.043(3) Uani 1 1 d . . .
H47 H 0.7460 0.4209 0.4317 0.052 Uiso 1 1 calc R . .
C48 C 0.6783(7) 0.4226(5) 0.3218(8) 0.062(4) Uani 1 1 d . . .
H48 H 0.6496 0.4468 0.3244 0.074 Uiso 1 1 calc R . .
C49 C 0.8197(6) 0.3142(4) 0.3124(7) 0.049(3) Uani 1 1 d . . .
H49A H 0.7963 0.2993 0.2649 0.059 Uiso 1 1 calc R . .
H49B H 0.8236 0.2934 0.3513 0.059 Uiso 1 1 calc R . .
C50 C 0.8995(7) 0.3284(4) 0.3219(6) 0.045(3) Uani 1 1 d . . .
C51 C 0.9133(7) 0.3498(4) 0.2649(7) 0.046(3) Uani 1 1 d . . .
C52 C 0.9836(7) 0.3676(4) 0.2753(7) 0.051(3) Uani 1 1 d . . .
C53 C 1.0460(8) 0.3602(5) 0.3432(8) 0.070(4) Uani 1 1 d . . .
H53 H 1.0948 0.3710 0.3511 0.083 Uiso 1 1 calc R . .
C54 C 1.0335(8) 0.3366(5) 0.3979(8) 0.064(4) Uani 1 1 d . . .
H54 H 1.0749 0.3306 0.4422 0.077 Uiso 1 1 calc R . .
C55 C 0.9620(7) 0.3218(5) 0.3886(7) 0.058(4) Uani 1 1 d . . .
H55 H 0.9549 0.3071 0.4273 0.070 Uiso 1 1 calc R . .
C56 C 0.9947(7) 0.3961(5) 0.2134(7) 0.058(4) Uani 1 1 d . . .
H56A H 0.9466 0.3969 0.1701 0.070 Uiso 1 1 calc R . .
H56B H 1.0070 0.4257 0.2316 0.070 Uiso 1 1 calc R . .
N1 N 1.4273(6) 0.4893(4) 0.3671(6) 0.063(4) Uani 1 1 d . . .
H1 H 1.3786 0.4872 0.3416 0.075 Uiso 1 1 calc R . .
C57 C 1.4560(9) 0.5282(6) 0.3872(8) 0.068(4) Uani 1 1 d U . .
H57 H 1.4241 0.5526 0.3758 0.081 Uiso 1 1 calc R . .
C58 C 1.5352(9) 0.5324(6) 0.4260(8) 0.073(4) Uani 1 1 d U . .
H58 H 1.5574 0.5596 0.4413 0.088 Uiso 1 1 calc R . .
C59 C 1.5790(9) 0.4962(5) 0.4408(8) 0.062(4) Uani 1 1 d U . .
H59 H 1.6321 0.4988 0.4661 0.075 Uiso 1 1 calc R . .
C60 C 1.5490(10) 0.4570(6) 0.4205(9) 0.082(5) Uani 1 1 d U . .
H60 H 1.5807 0.4326 0.4306 0.099 Uiso 1 1 calc R . .
C61 C 1.4689(9) 0.4525(6) 0.3837(8) 0.075(4) Uani 1 1 d U . .
H61 H 1.4457 0.4253 0.3713 0.090 Uiso 1 1 calc R . .
N2 N 0.8335(8) 0.4921(4) 0.2725(8) 0.077(4) Uani 1 1 d U . .
H2 H 0.8073 0.4964 0.2259 0.092 Uiso 1 1 calc R . .
C62 C 0.8389(10) 0.5247(6) 0.3224(10) 0.084(5) Uani 1 1 d U . .
H62 H 0.8180 0.5521 0.3058 0.101 Uiso 1 1 calc R . .
C63 C 0.8753(9) 0.5166(5) 0.3965(9) 0.075(5) Uani 1 1 d . . .
H63 H 0.8760 0.5379 0.4309 0.089 Uiso 1 1 calc R . .
C64 C 0.9108(8) 0.4775(5) 0.4207(8) 0.060(4) Uani 1 1 d . . .
H64 H 0.9367 0.4718 0.4713 0.072 Uiso 1 1 calc R . .
C65 C 0.9070(8) 0.4465(5) 0.3678(8) 0.063(4) Uani 1 1 d . . .
H65 H 0.9320 0.4199 0.3831 0.076 Uiso 1 1 calc R . .
C66 C 0.8683(8) 0.4537(6) 0.2954(9) 0.069(4) Uani 1 1 d . . .
H66 H 0.8655 0.4321 0.2608 0.083 Uiso 1 1 calc R . .
N3 N 0.5790(7) 0.2919(4) 0.1542(7) 0.069(3) Uani 1 1 d . . .
H3 H 0.6137 0.3110 0.1576 0.083 Uiso 1 1 calc R . .
C67 C 0.5153(10) 0.2912(5) 0.0919(11) 0.086(5) Uani 1 1 d . . .
H67 H 0.5076 0.3122 0.0552 0.104 Uiso 1 1 calc R . .
C68 C 0.4607(11) 0.2589(6) 0.0825(11) 0.098(6) Uani 1 1 d U . .
H68 H 0.4171 0.2564 0.0387 0.118 Uiso 1 1 calc R . .
C69 C 0.4745(11) 0.2299(7) 0.1429(11) 0.106(6) Uani 1 1 d U . .
H69 H 0.4379 0.2088 0.1400 0.127 Uiso 1 1 calc R . .
C70 C 0.5385(11) 0.2323(6) 0.2034(11) 0.097(6) Uani 1 1 d U . .
H70 H 0.5473 0.2119 0.2412 0.117 Uiso 1 1 calc R . .
C71 C 0.5924(9) 0.2645(5) 0.2116(10) 0.077(5) Uani 1 1 d . . .
H71 H 0.6363 0.2671 0.2552 0.093 Uiso 1 1 calc R . .
N4 N 1.1833(7) 0.2673(5) 0.3525(8) 0.080(5) Uani 1 1 d GU . .
C72 C 1.2043(8) 0.3014(5) 0.3170(7) 0.085(7) Uani 1 1 d GU . .
H72 H 1.1680 0.3138 0.2742 0.103 Uiso 1 1 calc R . .
C73 C 1.2796(9) 0.3170(5) 0.3454(10) 0.084(10) Uani 1 1 d GU . .
H73 H 1.2936 0.3398 0.3216 0.100 Uiso 1 1 calc R . .
C74 C 1.3339(7) 0.2985(6) 0.4094(10) 0.076(9) Uani 1 1 d GU . .
H74 H 1.3842 0.3089 0.4284 0.092 Uiso 1 1 calc R . .
C75 C 1.3128(8) 0.2644(6) 0.4449(8) 0.084(10) Uani 1 1 d GU . .
H75 H 1.3492 0.2520 0.4877 0.101 Uiso 1 1 calc R . .
C76 C 1.2376(9) 0.2488(5) 0.4165(8) 0.114(9) Uani 1 1 d GU . .
H76 H 1.2235 0.2261 0.4402 0.137 Uiso 1 1 calc R . .
N5 N 1.0430(6) 0.2413(4) 0.3154(7) 0.113(5) Uani 1 1 d GU . .
H5 H 1.0903 0.2493 0.3294 0.135 Uiso 1 1 calc R . .
C77 C 0.9904(8) 0.2522(4) 0.2447(7) 0.110(6) Uani 1 1 d GU . .
H77 H 1.0064 0.2682 0.2126 0.132 Uiso 1 1 calc R . .
C78 C 0.9139(7) 0.2393(5) 0.2221(6) 0.137(8) Uani 1 1 d GU . .
H78 H 0.8787 0.2466 0.1748 0.164 Uiso 1 1 calc R . .
C79 C 0.8899(6) 0.2153(4) 0.2700(8) 0.109(6) Uani 1 1 d GU . .
H79 H 0.8387 0.2066 0.2549 0.131 Uiso 1 1 calc R . .
C80 C 0.9425(8) 0.2044(4) 0.3407(7) 0.118(7) Uani 1 1 d GU . .
H80 H 0.9264 0.1884 0.3728 0.141 Uiso 1 1 calc R . .
C81 C 1.0190(7) 0.2174(4) 0.3634(6) 0.127(7) Uani 1 1 d GU . .
H81 H 1.0542 0.2100 0.4106 0.152 Uiso 1 1 calc R . .
N6 N 0.9306(10) 0.4306(6) 0.0244(9) 0.072(5) Uani 1 1 d U . .
H6 H 0.8864 0.4178 0.0070 0.087 Uiso 1 1 calc R . .
C82 C 0.9402(11) 0.4659(6) 0.0739(10) 0.058(5) Uani 1 1 d U . .
H82 H 0.9001 0.4739 0.0882 0.069 Uiso 1 1 calc R . .
C83 C 1.0069(8) 0.4879(5) 0.1002(7) 0.058(4) Uani 1 1 d . . .
H83 H 1.0131 0.5127 0.1297 0.069 Uiso 1 1 calc R . .
C84 C 1.0680(9) 0.4715(6) 0.0809(8) 0.072(4) Uani 1 1 d . . .
H84 H 1.1157 0.4854 0.0992 0.086 Uiso 1 1 calc R . .
C85 C 1.0577(8) 0.4350(5) 0.0354(8) 0.067(4) Uani 1 1 d . . .
H85 H 1.0998 0.4237 0.0272 0.081 Uiso 1 1 calc R . .
C86 C 0.9870(9) 0.4153(7) 0.0023(10) 0.100(6) Uani 1 1 d U . .
H86 H 0.9780 0.3931 -0.0327 0.121 Uiso 1 1 calc R . .
N7 N 0.7399(9) 0.2939(5) 0.5268(5) 0.092(8) Uani 1 1 d GU . .
H7 H 0.7197 0.2951 0.4789 0.110 Uiso 1 1 calc R . .
C87 C 0.7485(7) 0.2539(4) 0.5627(6) 0.064(6) Uani 1 1 d GU . .
H87 H 0.7322 0.2285 0.5351 0.077 Uiso 1 1 calc R . .
C88 C 0.7812(7) 0.2520(3) 0.6401(7) 0.049(5) Uani 1 1 d GU . .
H88A H 0.7869 0.2252 0.6642 0.059 Uiso 1 1 calc R . .
C89 C 0.8055(7) 0.2900(4) 0.6815(5) 0.087(6) Uani 1 1 d GU . .
H89 H 0.8274 0.2887 0.7332 0.105 Uiso 1 1 calc R . .
C90 C 0.7970(6) 0.3300(3) 0.6455(7) 0.080(5) Uani 1 1 d G . .
H90 H 0.8132 0.3554 0.6732 0.096 Uiso 1 1 calc R . .
C91 C 0.7642(8) 0.3319(4) 0.5681(7) 0.045(6) Uani 1 1 d GU . .
H91 H 0.7585 0.3587 0.5441 0.054 Uiso 1 1 calc R . .
N8 N 0.5786(8) 0.2938(6) 0.3925(7) 0.125(8) Uani 1 1 d GU . .
C92 C 0.5719(8) 0.3315(5) 0.3508(8) 0.064(6) Uani 1 1 d GU . .
H92A H 0.6129 0.3509 0.3634 0.077 Uiso 1 1 calc R . .
C93 C 0.5039(9) 0.3401(5) 0.2902(8) 0.086(7) Uani 1 1 d GU . .
H93 H 0.4995 0.3653 0.2623 0.103 Uiso 1 1 calc R . .
C94 C 0.4426(7) 0.3110(6) 0.2713(8) 0.092(8) Uani 1 1 d GU . .
H94 H 0.3971 0.3168 0.2308 0.111 Uiso 1 1 calc R . .
C95 C 0.4493(9) 0.2733(6) 0.3130(11) 0.085(10) Uani 1 1 d GU . .
H95 H 0.4083 0.2538 0.3004 0.102 Uiso 1 1 calc R . .
C96 C 0.5173(11) 0.2647(5) 0.3736(10) 0.092(11) Uani 1 1 d GU . .
H96 H 0.5217 0.2394 0.4015 0.110 Uiso 1 1 calc R . .
N9 N 0.5122(11) 0.6472(6) 0.3332(11) 0.074(7) Uani 0.50 1 d PGU . .
C97 C 0.5462(10) 0.6491(8) 0.4105(12) 0.091(11) Uani 0.50 1 d PGU . .
H97 H 0.5995 0.6473 0.4346 0.110 Uiso 0.50 1 calc PR . .
C98 C 0.5005(16) 0.6539(10) 0.4519(10) 0.086(17) Uani 0.50 1 d PGU . .
H98 H 0.5233 0.6552 0.5036 0.103 Uiso 0.50 1 calc PR . .
C99 C 0.4209(15) 0.6566(11) 0.4159(15) 0.070(14) Uani 0.50 1 d PGU . .
H99 H 0.3903 0.6598 0.4436 0.084 Uiso 0.50 1 calc PR . .
C100 C 0.3869(10) 0.6547(9) 0.3386(15) 0.071(14) Uani 0.50 1 d PGU . .
H100 H 0.3336 0.6565 0.3145 0.085 Uiso 0.50 1 calc PR . .
C101 C 0.4326(12) 0.6500(7) 0.2973(10) 0.077(9) Uani 0.50 1 d PGU . .
H101 H 0.4098 0.6487 0.2455 0.092 Uiso 0.50 1 calc PR . .
C102 C 0.4360(10) 0.4775(8) -0.0005(8) 0.074(5) Uani 1 1 d . . .
C103 C 0.4977(12) 0.4552(6) -0.0002(6) 0.070(5) Uani 1 1 d . . .
C104 C 0.5607(10) 0.4767(8) 0.0009(7) 0.081(6) Uani 1 1 d . . .
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 O3 2.120(8) . ?
U1 O1 2.127(9) . ?
U1 O2 2.244(8) . ?
U1 Cl1 2.637(4) . ?
U1 Cl3 2.702(4) . ?
U1 Cl2 2.704(4) . ?
U2 O4 2.128(9) . ?
U2 O5 2.143(8) . ?
U2 Cl5 2.649(4) . ?
U2 Cl6 2.663(4) . ?
U2 Cl7 2.675(4) . ?
U2 Cl4 2.693(3) . ?
U3 O8 2.107(8) . ?
U3 O7 2.198(7) . ?
U3 Cl9 2.644(5) . ?
U3 Cl11 2.650(4) . ?
U3 Cl8 2.653(4) . ?
U3 Cl10 2.684(4) . ?
Cl4 O6 3.124(9) . ?
O1 C2 1.342(15) . ?
O2 C9 1.332(14) . ?
O3 C16 1.365(16) . ?
O4 C23 1.359(15) . ?
O5 C30 1.367(14) . ?
O6 C37 1.390(14) . ?
O7 C44 1.369(13) . ?
O8 C51 1.361(14) . ?
C1 C2 1.391(18) . ?
C1 C6 1.42(2) . ?
C1 C56 1.538(17) . ?
C2 C3 1.436(17) . ?
C3 C4 1.344(18) . ?
C3 C7 1.527(17) . ?
C4 C5 1.409(19) . ?
C5 C6 1.339(19) . ?
C7 C8 1.486(17) . ?
C8 C13 1.393(16) . ?
C8 C9 1.406(18) . ?
C9 C10 1.427(18) . ?
C10 C11 1.393(17) . ?
C10 C14 1.529(18) . ?
C11 C12 1.346(19) . ?
C12 C13 1.377(18) . ?
C14 C15 1.530(17) . ?
C15 C20 1.382(19) . ?
C15 C16 1.418(18) . ?
C16 C17 1.410(18) . ?
C17 C18 1.387(19) . ?
C17 C21 1.528(18) . ?
C18 C19 1.382(19) . ?
C19 C20 1.370(18) . ?
C21 C22 1.488(17) . ?
C22 C23 1.386(18) . ?
C22 C27 1.393(18) . ?
C23 C24 1.399(19) . ?
C24 C25 1.40(2) . ?
C24 C28 1.51(2) . ?
C25 C26 1.40(2) . ?
C26 C27 1.35(2) . ?
C28 C29 1.550(19) . ?
C29 C34 1.366(19) . ?
C29 C30 1.411(18) . ?
C30 C31 1.425(18) . ?
C31 C32 1.339(17) . ?
C31 C35 1.508(16) . ?
C32 C33 1.403(19) . ?
C33 C34 1.33(2) . ?
C35 C36 1.537(18) . ?
C36 C41 1.378(16) . ?
C36 C37 1.397(17) . ?
C37 C38 1.379(16) . ?
C38 C39 1.415(15) . ?
C38 C42 1.510(17) . ?
C39 C40 1.377(17) . ?
C40 C41 1.389(18) . ?
C42 C43 1.510(16) . ?
C43 C48 1.361(17) . ?
C43 C44 1.396(17) . ?
C44 C45 1.413(16) . ?
C45 C46 1.391(17) . ?
C45 C49 1.492(16) . ?
C46 C47 1.404(18) . ?
C47 C48 1.389(17) . ?
C49 C50 1.501(16) . ?
C50 C55 1.389(17) . ?
C50 C51 1.396(17) . ?
C51 C52 1.370(17) . ?
C52 C53 1.407(18) . ?
C52 C56 1.564(17) . ?
C53 C54 1.379(18) . ?
C54 C55 1.363(18) . ?
N1 C57 1.304(19) . ?
N1 C61 1.340(18) . ?
C57 C58 1.39(2) . ?
C58 C59 1.35(2) . ?
C59 C60 1.32(2) . ?
C60 C61 1.40(2) . ?
N2 C66 1.338(18) . ?
N2 C62 1.37(2) . ?
C62 C63 1.36(2) . ?
C63 C64 1.37(2) . ?
C64 C65 1.382(19) . ?
C65 C66 1.331(18) . ?
N3 C67 1.337(19) . ?
N3 C71 1.342(18) . ?
C67 C68 1.39(2) . ?
C68 C69 1.42(2) . ?
C69 C70 1.32(2) . ?
C70 C71 1.38(2) . ?
N4 C72 1.3900 . ?
N4 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
N5 C77 1.3900 . ?
N5 C81 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
N6 C86 1.37(2) . ?
N6 C82 1.42(2) . ?
C82 C83 1.34(2) . ?
C83 C84 1.43(2) . ?
C84 C85 1.39(2) . ?
C85 C86 1.37(2) . ?
N7 C87 1.3900 . ?
N7 C91 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
N8 C92 1.3900 . ?
N8 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
N9 C97 1.3900 . ?
N9 C101 1.3900 . ?
C97 C98 1.3900 . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
C100 C101 1.3900 . ?
C102 C103 1.34(2) . ?
C102 C104 1.40(3) 3_665 ?
C103 C104 1.35(2) . ?
C104 C102 1.40(3) 3_665 ?
