#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/28/7012882.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_7012882
loop_
_publ_author_name
'Pierre Thuéry'
'Bernardo Masci'
_publ_section_title
;
 Synthesis and crystal structure of 1:2 mixed uranyl/alkali metal ions
 (Li+, Na+, K+, Cs+) complexes of
 p-tert-butyltetrahomodioxacalix[4]arene
;
_journal_issue                   12
_journal_name_full               'Dalton Trans.'
_journal_page_first              2411
_journal_page_last               2417
_journal_paper_doi               10.1039/b302233a
_journal_year                    2003
_chemical_formula_sum            'C50 H71.5 Cl1.5 Cs2 O12 U'
_chemical_formula_weight         1421.60
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.606(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.118(2)
_cell_length_b                   16.2137(9)
_cell_length_c                   23.4909(14)
_cell_measurement_reflns_used    33693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.91
_cell_volume                     11716.0(13)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.1125
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33693
_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    4.117
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5560
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.933
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10927
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0695
_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)+(0.0580P)²+113.7934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                6583
_reflns_number_total             10927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302233a.txt
_cod_data_source_block           4
_cod_original_cell_volume        11716.1(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C50 H71.50 Cl1.50 Cs2 O12 U'
_cod_database_code               7012882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.260969(16) 1.04543(3) 0.26055(2) 0.04723(15) Uani 1 1 d . . .
Cs1 Cs 0.30266(3) 0.77498(5) 0.30826(4) 0.0612(2) Uani 1 1 d . . .
Cs2 Cs 0.17030(3) 0.81249(5) 0.14503(4) 0.0623(2) Uani 1 1 d . . .
O1 O 0.3299(3) 1.0299(5) 0.2798(4) 0.0484(19) Uani 1 1 d . . .
O2 O 0.2969(3) 1.0268(5) 0.3740(4) 0.0481(19) Uani 1 1 d . . .
O3 O 0.2154(3) 0.9459(5) 0.3536(4) 0.053(2) Uani 1 1 d . . .
O4 O 0.1943(3) 1.0705(5) 0.2431(3) 0.0476(19) Uani 1 1 d . . .
O5 O 0.2262(3) 1.0726(5) 0.1486(4) 0.0491(19) Uani 1 1 d . . .
O6 O 0.2890(3) 0.9491(5) 0.1440(3) 0.052(2) Uani 1 1 d . . .
O7 O 0.2721(3) 1.1540(5) 0.2782(4) 0.054(2) Uani 1 1 d . . .
O8 O 0.2493(3) 0.9372(5) 0.2440(4) 0.054(2) Uani 1 1 d . . .
C1 C 0.3586(4) 0.9292(8) 0.2403(6) 0.050(3) Uani 1 1 d . . .
C2 C 0.3556(4) 0.9657(8) 0.2927(6) 0.054(3) Uani 1 1 d . . .
C3 C 0.3836(4) 0.9338(8) 0.3593(5) 0.051(3) Uani 1 1 d . . .
C4 C 0.4100(4) 0.8668(8) 0.3690(6) 0.054(3) Uani 1 1 d . . .
H4 H 0.4277 0.8468 0.4122 0.065 Uiso 1 1 calc R . .
C5 C 0.4117(4) 0.8273(8) 0.3171(6) 0.055(3) Uani 1 1 d . . .
C6 C 0.3849(4) 0.8630(9) 0.2520(6) 0.059(3) Uani 1 1 d . . .
H6 H 0.3856 0.8401 0.2162 0.071 Uiso 1 1 calc R . .
C7 C 0.4394(4) 0.7509(8) 0.3281(6) 0.057(3) Uani 1 1 d . . .
C8 C 0.4675(5) 0.7269(10) 0.4024(6) 0.082(5) Uani 1 1 d . . .
H8A H 0.4861 0.7723 0.4273 0.123 Uiso 1 1 calc R . .
H8B H 0.4849 0.6798 0.4071 0.123 Uiso 1 1 calc R . .
H8C H 0.4490 0.7139 0.4192 0.123 Uiso 1 1 calc R . .
C9 C 0.4694(4) 0.7666(9) 0.3005(7) 0.064(4) Uani 1 1 d . . .
H9A H 0.4520 0.7809 0.2540 0.097 Uiso 1 1 calc R . .
H9B H 0.4858 0.7177 0.3056 0.097 Uiso 1 1 calc R . .
H9C H 0.4889 0.8111 0.3247 0.097 Uiso 1 1 calc R . .
C10 C 0.4087(5) 0.6778(9) 0.2903(7) 0.071(4) Uani 1 1 d . . .
H10A H 0.3898 0.6686 0.3070 0.107 Uiso 1 1 calc R . .
H10B H 0.4257 0.6292 0.2970 0.107 Uiso 1 1 calc R . .
H10C H 0.3916 0.6903 0.2435 0.107 Uiso 1 1 calc R . .
C11 C 0.3840(4) 0.9765(8) 0.4176(6) 0.057(3) Uani 1 1 d . . .
H11A H 0.4136 0.9780 0.4556 0.068 Uiso 1 1 calc R . .
H11B H 0.3742 1.0329 0.4051 0.068 Uiso 1 1 calc R . .
C12 C 0.3551(4) 0.9330(8) 0.4377(6) 0.052(3) Uani 1 1 d . . .
C13 C 0.3133(4) 0.9613(8) 0.4149(5) 0.049(3) Uani 1 1 d . . .
C14 C 0.2896(4) 0.9235(7) 0.4408(5) 0.048(3) Uani 1 1 d . . .
C15 C 0.3069(4) 0.8565(8) 0.4841(6) 0.053(3) Uani 1 1 d . . .
H15 H 0.2906 0.8319 0.4996 0.063 Uiso 1 1 calc R . .
C16 C 0.3488(4) 0.8248(8) 0.5051(6) 0.054(3) Uani 1 1 d . . .
C17 C 0.3710(4) 0.8649(7) 0.4807(5) 0.047(3) Uani 1 1 d . . .
H17 H 0.3986 0.8454 0.4935 0.056 Uiso 1 1 calc R . .
C18 C 0.3672(5) 0.7558(8) 0.5565(6) 0.059(3) Uani 1 1 d . . .
C19 C 0.3809(5) 0.7926(9) 0.6251(7) 0.077(4) Uani 1 1 d . . .
H19A H 0.4008 0.8372 0.6349 0.115 Uiso 1 1 calc R . .
H19B H 0.3947 0.7507 0.6587 0.115 Uiso 1 1 calc R . .
H19C H 0.3556 0.8128 0.6244 0.115 Uiso 1 1 calc R . .
C20 C 0.3331(5) 0.6878(8) 0.5380(7) 0.064(4) Uani 1 1 d . . .
H20A H 0.3108 0.7074 0.5452 0.095 Uiso 1 1 calc R . .
H20B H 0.3468 0.6401 0.5654 0.095 Uiso 1 1 calc R . .
H20C H 0.3204 0.6733 0.4918 0.095 Uiso 1 1 calc R . .
C21 C 0.4060(5) 0.7153(9) 0.5592(7) 0.076(4) Uani 1 1 d . . .
H21A H 0.3979 0.6971 0.5152 0.114 Uiso 1 1 calc R . .
H21B H 0.4153 0.6688 0.5888 0.114 Uiso 1 1 calc R . .
H21C H 0.4293 0.7543 0.5752 0.114 Uiso 1 1 calc R . .
C22 C 0.2467(4) 0.9601(8) 0.4228(5) 0.051(3) Uani 1 1 d . . .
H22A H 0.2367 0.9355 0.4500 0.061 Uiso 1 1 calc R . .
H22B H 0.2500 1.0190 0.4316 0.061 Uiso 1 1 calc R . .
C23 C 0.1767(4) 0.9913(8) 0.3334(5) 0.049(3) Uani 1 1 d . . .
H23A H 0.1837 1.0489 0.3453 0.059 Uiso 1 1 calc R . .
H23B H 0.1625 0.9701 0.3558 0.059 Uiso 1 1 calc R . .
C24 C 0.1469(4) 0.9832(8) 0.2590(5) 0.052(3) Uani 1 1 d . . .
C25 C 0.1570(4) 1.0258(8) 0.2173(6) 0.053(3) Uani 1 1 d . . .
C26 C 0.1269(4) 1.0246(7) 0.1471(5) 0.048(3) Uani 1 1 d . . .
C27 C 0.0890(4) 0.9796(7) 0.1229(5) 0.049(3) Uani 1 1 d . . .
H27 H 0.0696 0.9786 0.0769 0.059 Uiso 1 1 calc R . .
C28 C 0.0778(4) 0.9356(8) 0.1626(6) 0.057(3) Uani 1 1 d . . .
C29 C 0.1085(4) 0.9378(7) 0.2321(5) 0.046(3) Uani 1 1 d . . .
H29 H 0.1030 0.9081 0.2607 0.055 Uiso 1 1 calc R . .
C30 C 0.0349(4) 0.8900(8) 0.1332(5) 0.049(3) Uani 1 1 d . . .
C31 C 0.0294(5) 0.8459(10) 0.1864(7) 0.084(5) Uani 1 1 d . . .
H31A H 0.0512 0.8039 0.2078 0.126 Uiso 1 1 calc R . .
H31B H 0.0011 0.8212 0.1655 0.126 Uiso 1 1 calc R . .
H31C H 0.0325 0.8852 0.2193 0.126 Uiso 1 1 calc R . .
C32 C 0.0301(5) 0.8279(9) 0.0808(7) 0.078(4) Uani 1 1 d . . .
H32A H 0.0274 0.8568 0.0432 0.117 Uiso 1 1 calc R . .
H32B H 0.0046 0.7949 0.0664 0.117 Uiso 1 1 calc R . .
H32C H 0.0552 0.7928 0.0999 0.117 Uiso 1 1 calc R . .
C33 C -0.0021(4) 0.9564(9) 0.0978(8) 0.078(4) Uani 1 1 d . . .
H33A H 0.0035 1.0010 0.1282 0.117 Uiso 1 1 calc R . .
H33B H -0.0296 0.9317 0.0846 0.117 Uiso 1 1 calc R . .
H33C H -0.0027 0.9771 0.0590 0.117 Uiso 1 1 calc R . .
C34 C 0.1343(4) 1.0735(8) 0.0998(6) 0.054(3) Uani 1 1 d . . .
H34A H 0.1532 1.1197 0.1237 0.065 Uiso 1 1 calc R . .
H34B H 0.1067 1.0956 0.0646 0.065 Uiso 1 1 calc R . .
C35 C 0.1547(4) 1.0233(7) 0.0679(6) 0.048(3) Uani 1 1 d . . .
C36 C 0.1998(4) 1.0270(7) 0.0950(5) 0.046(3) Uani 1 1 d . . .
C37 C 0.2159(4) 0.9843(7) 0.0607(5) 0.045(3) Uani 1 1 d . . .
C38 C 0.1885(4) 0.9353(7) 0.0051(5) 0.049(3) Uani 1 1 d . . .
H38 H 0.2003 0.9069 -0.0162 0.059 Uiso 1 1 calc R . .
C39 C 0.1443(4) 0.9276(7) -0.0194(6) 0.048(3) Uani 1 1 d . . .
C40 C 0.1284(4) 0.9763(7) 0.0125(6) 0.052(3) Uani 1 1 d . . .
H40 H 0.0986 0.9767 -0.0048 0.062 Uiso 1 1 calc R . .
C41 C 0.1138(4) 0.8714(8) -0.0782(6) 0.055(3) Uani 1 1 d . . .
C42 C 0.1384(4) 0.8136(8) -0.0969(7) 0.060(3) Uani 1 1 d . . .
H42A H 0.1183 0.7776 -0.1320 0.090 Uiso 1 1 calc R . .
H42B H 0.1584 0.7814 -0.0586 0.090 Uiso 1 1 calc R . .
H42C H 0.1543 0.8449 -0.1118 0.090 Uiso 1 1 calc R . .
C43 C 0.0828(4) 0.9252(8) -0.1391(6) 0.059(3) Uani 1 1 d . . .
H43A H 0.0994 0.9560 -0.1532 0.089 Uiso 1 1 calc R . .
H43B H 0.0675 0.9626 -0.1270 0.089 Uiso 1 1 calc R . .
H43C H 0.0624 0.8905 -0.1751 0.089 Uiso 1 1 calc R . .
C44 C 0.0858(4) 0.8205(9) -0.0597(6) 0.059(3) Uani 1 1 d . . .
H44A H 0.0696 0.7801 -0.0939 0.089 Uiso 1 1 calc R . .
H44B H 0.0660 0.8563 -0.0559 0.089 Uiso 1 1 calc R . .
H44C H 0.1042 0.7931 -0.0178 0.089 Uiso 1 1 calc R . .
C45 C 0.2624(4) 0.9948(8) 0.0826(6) 0.054(3) Uani 1 1 d . . .
H45A H 0.2673 0.9746 0.0482 0.064 Uiso 1 1 calc R . .
H45B H 0.2701 1.0528 0.0899 0.064 Uiso 1 1 calc R . .
C46 C 0.3343(4) 0.9659(8) 0.1731(6) 0.053(3) Uani 1 1 d . . .
H46A H 0.3392 1.0250 0.1760 0.064 Uiso 1 1 calc R . .
H46B H 0.3444 0.9427 0.1454 0.064 Uiso 1 1 calc R . .
O9 O 0.2596(3) 0.7993(5) 0.1589(4) 0.061(2) Uani 1 1 d . . .
C47 C 0.2682(6) 0.7417(10) 0.1217(9) 0.086(5) Uani 1 1 d . . .
H47A H 0.2991 0.7427 0.1365 0.129 Uiso 1 1 d . . .
H47B H 0.2515 0.7527 0.0753 0.129 Uiso 1 1 d . . .
H47C H 0.2619 0.6858 0.1299 0.129 Uiso 1 1 d . . .
O10 O 0.2173(3) 0.7999(5) 0.2982(4) 0.059(2) Uani 1 1 d . . .
C48 C 0.2056(6) 0.7426(10) 0.3313(8) 0.082(4) Uani 1 1 d U . .
H48A H 0.2235 0.7491 0.3787 0.123 Uiso 1 1 d . . .
H48B H 0.1752 0.7521 0.3185 0.123 Uiso 1 1 d . . .
H48C H 0.2076 0.6875 0.3189 0.123 Uiso 1 1 d . . .
O11 O 0.1595(4) 0.6589(6) 0.0446(5) 0.086(3) Uani 1 1 d . . .
C49 C 0.1430(7) 0.6177(13) -0.0178(10) 0.125(7) Uani 1 1 d U . .
H49A H 0.1552 0.5633 -0.0100 0.187 Uiso 1 1 calc R . .
H49B H 0.1509 0.6482 -0.0450 0.187 Uiso 1 1 calc R . .
H49C H 0.1119 0.6139 -0.0403 0.187 Uiso 1 1 calc R . .
O12 O 0.1194(4) 0.6686(7) 0.1682(6) 0.096(3) Uani 1 1 d D . .
C50 C 0.0967(14) 0.648(3) 0.200(2) 0.058(13) Uani 0.50 1 d PDU . .
H50A H 0.0875 0.5923 0.1898 0.087 Uiso 0.50 1 d P . .
H50B H 0.1152 0.6562 0.2466 0.087 Uiso 0.50 1 d P . .
H50C H 0.0718 0.6840 0.1824 0.087 Uiso 0.50 1 d P . .
Cl1 Cl 0.0467(5) 0.5955(9) 0.2154(7) 0.075(4) Uani 0.50 1 d PU . .
Cl2 Cl 0.0150(4) 0.5858(9) 0.0739(6) 0.060(3) Uani 0.50 1 d PU . .
Cl3 Cl -0.0277(5) 0.4955(11) 0.1258(8) 0.085(4) Uani 0.50 1 d PDU . .
C51 C 0.0232(9) 0.531(3) 0.142(2) 0.061(13) Uani 0.50 1 d PDU . .
H51A H 0.0423 0.4843 0.1498 0.073 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'
Cs Cs -0.3680 2.1192 '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'
Cl Cl 0.1484 0.1585 '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
O8 U O7 178.8(3) . . ?
O8 U O4 91.7(3) . . ?
O7 U O4 87.3(3) . . ?
O8 U O5 90.8(3) . . ?
O7 U O5 89.9(3) . . ?
O4 U O5 82.3(3) . . ?
O8 U O2 92.8(3) . . ?
O7 U O2 86.5(3) . . ?
O4 U O2 97.7(3) . . ?
O5 U O2 176.4(3) . . ?
O8 U O1 92.4(3) . . ?
O7 U O1 88.5(3) . . ?
O4 U O1 175.8(3) . . ?
O5 U O1 97.6(3) . . ?
O2 U O1 82.1(3) . . ?
O10 Cs1 O9 90.5(2) . . ?
O10 Cs1 O7 61.6(2) . 4_545 ?
O9 Cs1 O7 65.1(2) . 4_545 ?
O10 Cs1 O8 60.1(2) . . ?
O9 Cs1 O8 61.3(2) . . ?
O7 Cs1 O8 96.4(2) 4_545 . ?
O10 Cs1 O4 108.2(2) . 4_545 ?
O9 Cs1 O4 79.43(19) . 4_545 ?
O7 Cs1 O4 49.8(2) 4_545 4_545 ?
O8 Cs1 O4 137.67(18) . 4_545 ?
O10 Cs1 O5 73.6(2) . 4_545 ?
O9 Cs1 O5 112.4(2) . 4_545 ?
O7 Cs1 O5 49.37(18) 4_545 4_545 ?
O8 Cs1 O5 132.64(19) . 4_545 ?
O4 Cs1 O5 48.33(15) 4_545 4_545 ?
O9 Cs2 O10 88.1(2) . . ?
O9 Cs2 O12 126.7(2) . . ?
O10 Cs2 O12 76.5(3) . . ?
O9 Cs2 O7 63.2(2) . 4_545 ?
O10 Cs2 O7 59.4(2) . 4_545 ?
O12 Cs2 O7 65.1(2) . 4_545 ?
O9 Cs2 O8 59.4(2) . . ?
O10 Cs2 O8 57.9(2) . . ?
O12 Cs2 O8 134.3(3) . . ?
O7 Cs2 O8 91.6(2) 4_545 . ?
O9 Cs2 O11 75.5(3) . . ?
O10 Cs2 O11 124.8(2) . . ?
O12 Cs2 O11 73.0(3) . . ?
O7 Cs2 O11 66.2(2) 4_545 . ?
O8 Cs2 O11 134.9(2) . . ?
C23 O3 C22 110.4(8) . . ?
C46 O6 C45 112.0(8) . . ?
U O7 Cs1 117.1(4) . 4 ?
U O7 Cs2 155.9(4) . 4 ?
Cs1 O7 Cs2 87.0(2) 4 4 ?
U O8 Cs1 134.3(4) . . ?
U O8 Cs2 140.8(4) . . ?
Cs1 O8 Cs2 84.9(2) . . ?
C6 C1 C2 121.1(11) . . ?
C6 C1 C46 119.5(11) . . ?
C2 C1 C46 119.3(11) . . ?
O1 C2 C1 119.6(10) . . ?
O1 C2 C3 122.8(10) . . ?
C1 C2 C3 117.4(11) . . ?
C4 C3 C2 119.5(11) . . ?
C4 C3 C11 121.7(11) . . ?
C2 C3 C11 118.8(11) . . ?
C3 C4 C5 123.6(11) . . ?
C4 C5 C6 115.4(12) . . ?
C4 C5 C7 123.0(11) . . ?
C6 C5 C7 121.5(10) . . ?
C1 C6 C5 122.7(11) . . ?
C5 C7 C8 112.4(10) . . ?
C5 C7 C10 108.5(11) . . ?
C8 C7 C10 107.8(12) . . ?
C5 C7 C9 109.6(10) . . ?
C8 C7 C9 109.0(11) . . ?
C10 C7 C9 109.5(11) . . ?
C12 C11 C3 112.5(10) . . ?
C13 C12 C17 119.4(11) . . ?
C13 C12 C11 120.7(11) . . ?
C17 C12 C11 119.9(11) . . ?
O2 C13 C12 121.3(10) . . ?
O2 C13 C14 120.5(11) . . ?
C12 C13 C14 118.0(11) . . ?
C15 C14 C13 120.6(11) . . ?
C15 C14 C22 121.1(11) . . ?
C13 C14 C22 118.2(10) . . ?
C14 C15 C16 121.6(11) . . ?
C17 C16 C15 115.8(11) . . ?
C17 C16 C18 125.0(11) . . ?
C15 C16 C18 119.0(11) . . ?
C16 C17 C12 124.5(11) . . ?
C16 C18 C21 111.1(10) . . ?
C16 C18 C19 108.3(11) . . ?
C21 C18 C19 110.0(12) . . ?
C16 C18 C20 110.6(11) . . ?
C21 C18 C20 106.6(11) . . ?
C19 C18 C20 110.2(11) . . ?
O3 C22 C14 110.0(9) . . ?
O3 C23 C24 108.9(9) . . ?
C29 C24 C25 120.5(10) . . ?
C29 C24 C23 120.7(10) . . ?
C25 C24 C23 118.8(11) . . ?
O4 C25 C24 120.9(10) . . ?
O4 C25 C26 120.1(10) . . ?
C24 C25 C26 118.9(11) . . ?
C27 C26 C25 118.4(10) . . ?
C27 C26 C34 119.9(10) . . ?
C25 C26 C34 121.7(11) . . ?
C26 C27 C28 124.5(10) . . ?
C27 C28 C29 115.7(11) . . ?
C27 C28 C30 122.0(10) . . ?
C29 C28 C30 122.3(11) . . ?
C24 C29 C28 122.0(11) . . ?
C28 C30 C32 110.2(10) . . ?
C28 C30 C31 113.1(10) . . ?
C32 C30 C31 109.9(11) . . ?
C28 C30 C33 106.8(10) . . ?
C32 C30 C33 108.6(11) . . ?
C31 C30 C33 108.2(11) . . ?
C26 C34 C35 113.6(10) . . ?
C40 C35 C36 121.0(10) . . ?
C40 C35 C34 119.2(11) . . ?
C36 C35 C34 119.8(11) . . ?
O5 C36 C37 120.8(11) . . ?
O5 C36 C35 122.3(10) . . ?
C37 C36 C35 116.8(10) . . ?
C36 C37 C38 121.0(11) . . ?
C36 C37 C45 118.6(10) . . ?
C38 C37 C45 120.3(10) . . ?
C39 C38 C37 122.2(10) . . ?
C38 C39 C40 115.6(11) . . ?
C38 C39 C41 123.4(10) . . ?
C40 C39 C41 121.0(11) . . ?
C35 C40 C39 123.1(12) . . ?
C42 C41 C39 112.2(10) . . ?
C42 C41 C44 108.9(11) . . ?
C39 C41 C44 109.3(9) . . ?
C42 C41 C43 109.5(10) . . ?
C39 C41 C43 109.2(11) . . ?
C44 C41 C43 107.5(10) . . ?
O6 C45 C37 109.0(9) . . ?
O6 C46 C1 108.8(9) . . ?
Cl2 C51 Cl3 108(2) . . ?
Cl2 C51 Cl1 111(3) . . ?
Cl3 C51 Cl1 108(2) . . ?
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 O8 1.799(8) . ?
U O7 1.805(8) . ?
U O4 2.257(8) . ?
U O5 2.287(7) . ?
U O2 2.291(7) . ?
U O1 2.299(8) . ?
U Cs1 4.2252(10) 4 ?
U Cs1 4.5807(10) . ?
U Cs2 4.7998(10) . ?
U Cs2 4.9051(10) 4 ?
Cs1 O10 2.993(9) . ?
Cs1 O9 3.028(9) . ?
Cs1 O7 3.085(8) 4_545 ?
Cs1 O8 3.140(8) . ?
Cs1 O4 3.549(8) 4_545 ?
Cs1 C3 3.597(12) . ?
Cs1 C12 3.656(12) . ?
Cs1 C4 3.673(12) . ?
Cs1 O5 3.740(8) 4_545 ?
Cs1 C2 3.753(13) . ?
Cs1 C17 3.761(11) . ?
Cs1 C13 3.814(11) . ?
Cs2 O9 3.075(9) . ?
Cs2 O10 3.076(8) . ?
Cs2 O12 3.189(12) . ?
Cs2 O7 3.201(8) 4_545 ?
Cs2 O8 3.269(8) . ?
Cs2 O11 3.309(10) . ?
Cs2 C40 3.754(12) . ?
Cs2 C35 3.769(11) . ?
Cs2 C26 3.791(12) . ?
Cs2 C27 3.826(11) . ?
O1 C2 1.319(14) . ?
O2 C13 1.345(13) . ?
O3 C23 1.423(13) . ?
O3 C22 1.430(13) . ?
O4 C25 1.360(14) . ?
O4 Cs1 3.549(8) 4 ?
O5 C36 1.335(13) . ?
O5 Cs1 3.740(8) 4 ?
O6 C46 1.431(14) . ?
O6 C45 1.450(13) . ?
O7 Cs1 3.084(8) 4 ?
O7 Cs2 3.201(8) 4 ?
C1 C6 1.363(17) . ?
C1 C2 1.419(16) . ?
C1 C46 1.473(15) . ?
C2 C3 1.442(16) . ?
C3 C4 1.385(16) . ?
C3 C11 1.527(16) . ?
C4 C5 1.404(16) . ?
C5 C6 1.436(16) . ?
C5 C7 1.527(17) . ?
C7 C8 1.541(17) . ?
C7 C10 1.544(19) . ?
C7 C9 1.548(17) . ?
C11 C12 1.525(16) . ?
C12 C13 1.389(17) . ?
C12 C17 1.401(16) . ?
C13 C14 1.422(16) . ?
C14 C15 1.391(16) . ?
C14 C22 1.499(16) . ?
C15 C16 1.420(17) . ?
C16 C17 1.370(16) . ?
C16 C18 1.520(17) . ?
C18 C21 1.519(18) . ?
C18 C19 1.536(17) . ?
C18 C20 1.537(19) . ?
C23 C24 1.501(15) . ?
C24 C29 1.394(16) . ?
C24 C25 1.397(16) . ?
C25 C26 1.423(16) . ?
C26 C27 1.383(16) . ?
C26 C34 1.500(15) . ?
C27 C28 1.393(16) . ?
C28 C29 1.414(16) . ?
C28 C30 1.518(17) . ?
C30 C32 1.529(17) . ?
C30 C31 1.540(17) . ?
C30 C33 1.572(18) . ?
C34 C35 1.530(16) . ?
C35 C40 1.372(16) . ?
C35 C36 1.406(16) . ?
C36 C37 1.397(15) . ?
C37 C38 1.401(16) . ?
C37 C45 1.487(17) . ?
C38 C39 1.390(16) . ?
C39 C40 1.400(15) . ?
C39 C41 1.535(17) . ?
C41 C42 1.506(16) . ?
C41 C44 1.537(17) . ?
C41 C43 1.543(17) . ?
O9 C47 1.418(17) . ?
O10 C48 1.412(17) . ?
O11 C49 1.43(2) . ?
O12 C50 1.414(10) . ?
C50 Cl1 2.19(3) . ?
Cl1 C51 1.80(5) . ?
Cl2 C51 1.71(5) . ?
Cl3 C51 1.767(10) . ?
