#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007188.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_7007188
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            'C98 H120.5 N1.5 O8 U'
_chemical_formula_weight         1685.49
_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     patter
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.4241(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.0675(6)
_cell_length_b                   17.6531(6)
_cell_length_c                   20.9702(6)
_cell_measurement_reflns_used    100849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.94
_cell_volume                     9137.7(5)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and two 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            100849
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3500
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.848
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8668
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0494
_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)+(0.1003P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                7393
_reflns_number_total             8668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601237j.txt
_cod_data_source_block           4'.1.5py
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C98 H120.50 N1.50 O8 U'
_cod_database_code               7007188
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 0.0000 0.593929(15) 0.2500 0.03590(11) Uani 1 2 d S . .
O1 O 0.05087(14) 0.5079(2) 0.2359(2) 0.0418(8) Uani 1 1 d . . .
O2 O 0.06246(14) 0.5299(2) 0.38480(19) 0.0423(8) Uani 1 1 d . . .
O3 O 0.05549(14) 0.6779(2) 0.3249(2) 0.0430(8) Uani 1 1 d . . .
C1 C 0.0706(2) 0.4318(3) 0.1574(3) 0.0443(12) Uani 1 1 d . . .
C2 C 0.0836(2) 0.4591(3) 0.2266(3) 0.0417(11) Uani 1 1 d . . .
C3 C 0.1317(2) 0.4335(3) 0.2862(3) 0.0432(12) Uani 1 1 d . . .
C4 C 0.1656(2) 0.3836(3) 0.2757(3) 0.0464(12) Uani 1 1 d . . .
H4A H 0.1976 0.3685 0.3158 0.056 Uiso 1 1 calc R . .
C5 C 0.1537(2) 0.3550(3) 0.2075(3) 0.0468(13) Uani 1 1 d . . .
C6 C 0.1055(2) 0.3804(4) 0.1490(3) 0.0499(13) Uani 1 1 d . . .
H6 H 0.0961 0.3626 0.1027 0.060 Uiso 1 1 calc R . .
C7 C 0.1887(3) 0.2958(4) 0.1966(4) 0.0568(15) Uani 1 1 d . . .
C8 C 0.2427(3) 0.2826(5) 0.2647(4) 0.081(2) Uani 1 1 d . . .
H8A H 0.2624 0.3295 0.2795 0.122 Uiso 1 1 calc R . .
H8B H 0.2636 0.2462 0.2545 0.122 Uiso 1 1 calc R . .
H8C H 0.2362 0.2639 0.3028 0.122 Uiso 1 1 calc R . .
C9 C 0.1994(3) 0.3205(4) 0.1335(4) 0.0689(19) Uani 1 1 d . . .
H9A H 0.1655 0.3263 0.0900 0.103 Uiso 1 1 calc R . .
H9B H 0.2208 0.2826 0.1260 0.103 Uiso 1 1 calc R . .
H9C H 0.2186 0.3678 0.1454 0.103 Uiso 1 1 calc R . .
C10 C 0.1583(3) 0.2203(4) 0.1778(5) 0.076(2) Uani 1 1 d . . .
H10A H 0.1503 0.2062 0.2158 0.115 Uiso 1 1 calc R . .
H10B H 0.1805 0.1819 0.1726 0.115 Uiso 1 1 calc R . .
H10C H 0.1252 0.2253 0.1331 0.115 Uiso 1 1 calc R . .
C11 C 0.1440(2) 0.4571(3) 0.3619(3) 0.0452(12) Uani 1 1 d . . .
H11A H 0.1383 0.5112 0.3631 0.054 Uiso 1 1 calc R . .
H11B H 0.1815 0.4460 0.3958 0.054 Uiso 1 1 calc R . .
C12 C 0.1069(2) 0.4141(3) 0.3838(3) 0.0468(13) Uani 1 1 d . . .
C13 C 0.0656(2) 0.4514(3) 0.3912(3) 0.0425(12) Uani 1 1 d . . .
C14 C 0.0289(2) 0.4129(3) 0.4053(3) 0.0470(13) Uani 1 1 d . . .
C15 C 0.0350(3) 0.3340(4) 0.4147(4) 0.0583(15) Uani 1 1 d . . .
H15 H 0.0105 0.3074 0.4243 0.070 Uiso 1 1 calc R . .
C16 C 0.0764(3) 0.2937(4) 0.4101(4) 0.0656(17) Uani 1 1 d D . .
C17 C 0.1106(3) 0.3360(4) 0.3929(3) 0.0548(14) Uani 1 1 d . . .
H17 H 0.1374 0.3106 0.3872 0.066 Uiso 1 1 calc R . .
C18 C 0.0838(4) 0.2088(4) 0.4230(6) 0.093(3) Uani 1 1 d D . .
C19 C 0.1399(7) 0.1925(9) 0.4872(9) 0.089(5) Uani 1 1 d U . .
H19A H 0.1405 0.2077 0.5315 0.133 Uiso 1 1 calc R . .
H19B H 0.1669 0.2204 0.4812 0.133 Uiso 1 1 calc R . .
H19C H 0.1475 0.1393 0.4890 0.133 Uiso 1 1 calc R . .
C20 C 0.0507(6) 0.1739(7) 0.4448(8) 0.099(4) Uani 1 1 d U . .
H20A H 0.0138 0.1779 0.4072 0.148 Uiso 1 1 calc R . .
H20B H 0.0545 0.1977 0.4881 0.148 Uiso 1 1 calc R . .
H20C H 0.0605 0.1214 0.4543 0.148 Uiso 1 1 calc R . .
C21 C 0.0937(7) 0.1716(7) 0.3666(8) 0.105(4) Uani 1 1 d U . .
H21A H 0.0947 0.1176 0.3728 0.157 Uiso 1 1 calc R . .
H21B H 0.1277 0.1886 0.3713 0.157 Uiso 1 1 calc R . .
H21C H 0.0651 0.1846 0.3193 0.157 Uiso 1 1 calc R . .
C22 C -0.0177(2) 0.4531(4) 0.4076(3) 0.0487(13) Uani 1 1 d . . .
H22A H -0.0188 0.4394 0.4516 0.058 Uiso 1 1 calc R . .
H22B H -0.0125 0.5074 0.4080 0.058 Uiso 1 1 calc R . .
C23 C 0.1004(2) 0.5630(4) 0.4550(3) 0.0480(12) Uani 1 1 d . . .
H23A H 0.0872 0.5544 0.4891 0.072 Uiso 1 1 calc R . .
H23B H 0.1033 0.6165 0.4494 0.072 Uiso 1 1 calc R . .
H23C H 0.1353 0.5398 0.4724 0.072 Uiso 1 1 calc R . .
C24 C 0.0839(2) 0.7634(3) 0.4259(3) 0.0428(12) Uani 1 1 d . . .
C25 C 0.0903(2) 0.7298(3) 0.3691(3) 0.0418(11) Uani 1 1 d . . .
C26 C 0.1348(2) 0.7518(3) 0.3600(3) 0.0426(12) Uani 1 1 d . . .
C27 C 0.1701(2) 0.8073(3) 0.4053(3) 0.0477(13) Uani 1 1 d . . .
H27 H 0.1997 0.8206 0.3990 0.057 Uiso 1 1 calc R . .
C28 C 0.1633(2) 0.8433(3) 0.4589(3) 0.0461(12) Uani 1 1 d . A .
C29 C 0.1196(2) 0.8190(3) 0.4682(3) 0.0446(12) Uani 1 1 d . . .
H29 H 0.1143 0.8413 0.5046 0.054 Uiso 1 1 calc R . .
C30 C 0.2011(2) 0.9074(3) 0.5029(3) 0.0516(14) Uani 1 1 d . . .
C31A C 0.2086(5) 0.9663(7) 0.4575(6) 0.060(3) Uani 0.581(13) 1 d P A 3
H31A H 0.2348 1.0028 0.4884 0.090 Uiso 0.581(13) 1 calc PR A 3
H31B H 0.1747 0.9913 0.4281 0.090 Uiso 0.581(13) 1 calc PR A 3
H31C H 0.2210 0.9429 0.4268 0.090 Uiso 0.581(13) 1 calc PR A 3
C32A C 0.2546(6) 0.8728(9) 0.5568(9) 0.082(5) Uani 0.581(13) 1 d P A 3
H32A H 0.2821 0.9113 0.5746 0.123 Uiso 0.581(13) 1 calc PR A 3
H32B H 0.2645 0.8337 0.5334 0.123 Uiso 0.581(13) 1 calc PR A 3
H32C H 0.2513 0.8514 0.5966 0.123 Uiso 0.581(13) 1 calc PR A 3
C33A C 0.1800(6) 0.9530(7) 0.5514(8) 0.077(4) Uani 0.581(13) 1 d P A 3
H33A H 0.1700 0.9176 0.5778 0.115 Uiso 0.581(13) 1 calc PR A 3
H33B H 0.1491 0.9832 0.5204 0.115 Uiso 0.581(13) 1 calc PR A 3
H33C H 0.2084 0.9853 0.5849 0.115 Uiso 0.581(13) 1 calc PR A 3
C31B C 0.2486(8) 0.9158(12) 0.4816(12) 0.082(8) Uani 0.419(13) 1 d P A 4
H31D H 0.2720 0.9568 0.5085 0.122 Uiso 0.419(13) 1 calc PR A 4
H31E H 0.2332 0.9260 0.4306 0.122 Uiso 0.419(13) 1 calc PR A 4
H31F H 0.2692 0.8696 0.4929 0.122 Uiso 0.419(13) 1 calc PR A 4
C32B C 0.2293(8) 0.8905(9) 0.5812(9) 0.060(5) Uani 0.419(13) 1 d P A 4
H32D H 0.2510 0.8457 0.5899 0.091 Uiso 0.419(13) 1 calc PR A 4
H32E H 0.2032 0.8825 0.5977 0.091 Uiso 0.419(13) 1 calc PR A 4
H32F H 0.2523 0.9324 0.6071 0.091 Uiso 0.419(13) 1 calc PR A 4
C33B C 0.1690(7) 0.9763(9) 0.4784(10) 0.071(6) Uani 0.419(13) 1 d P A 4
H33D H 0.1925 1.0195 0.4954 0.106 Uiso 0.419(13) 1 calc PR A 4
H33E H 0.1438 0.9780 0.4973 0.106 Uiso 0.419(13) 1 calc PR A 4
H33F H 0.1494 0.9769 0.4264 0.106 Uiso 0.419(13) 1 calc PR A 4
C34 C 0.1403(2) 0.7210(3) 0.2975(3) 0.0441(12) Uani 1 1 d . . .
H34A H 0.1320 0.6673 0.2920 0.053 Uiso 1 1 calc R . .
H34B H 0.1773 0.7275 0.3063 0.053 Uiso 1 1 calc R . .
C35 C 0.1020(2) 0.7624(3) 0.2296(3) 0.0458(12) Uani 1 1 d . . .
C36 C 0.0543(2) 0.7311(3) 0.1751(3) 0.0443(12) Uani 1 1 d . B .
C37 C 0.0165(2) 0.7751(4) 0.1188(3) 0.0472(12) Uani 1 1 d . . .
C38 C 0.0274(3) 0.8500(4) 0.1169(3) 0.0581(15) Uani 1 1 d . . .
H38 H 0.0018 0.8793 0.0794 0.070 Uiso 1 1 calc R . .
C39 C 0.0744(3) 0.8855(4) 0.1674(4) 0.071(2) Uani 1 1 d D . .
C40 C 0.1113(3) 0.8403(4) 0.2240(3) 0.0575(15) Uani 1 1 d . . .
H40 H 0.1431 0.8621 0.2593 0.069 Uiso 1 1 calc R . .
C41 C 0.0852(4) 0.9705(4) 0.1685(5) 0.082(3) Uani 1 1 d DU . .
C42 C 0.0554(4) 1.0045(6) 0.0926(5) 0.079(3) Uani 1 1 d DU . .
H42A H 0.0627 1.0579 0.0951 0.118 Uiso 1 1 calc R . .
H42B H 0.0172 0.9965 0.0731 0.118 Uiso 1 1 calc R . .
H42C H 0.0677 0.9806 0.0619 0.118 Uiso 1 1 calc R . .
C43 C 0.0658(8) 1.0085(12) 0.2176(8) 0.066(6) Uani 1 1 d DU . .
H43A H 0.0719 1.0621 0.2189 0.100 Uiso 1 1 calc R . .
H43B H 0.0854 0.9882 0.2658 0.100 Uiso 1 1 calc R . .
H43C H 0.0278 0.9991 0.1990 0.100 Uiso 1 1 calc R . .
C44 C 0.1457(4) 0.9837(15) 0.1995(11) 0.063(7) Uani 1 1 d DU . .
H44A H 0.1527 1.0370 0.2004 0.094 Uiso 1 1 calc R . .
H44B H 0.1583 0.9585 0.1697 0.094 Uiso 1 1 calc R . .
H44C H 0.1644 0.9639 0.2479 0.094 Uiso 1 1 calc R . .
C45 C -0.0363(2) 0.7406(3) 0.0620(3) 0.0466(13) Uani 1 1 d . . .
H45A H -0.0330 0.6859 0.0637 0.056 Uiso 1 1 calc R . .
H45B H -0.0432 0.7572 0.0143 0.056 Uiso 1 1 calc R . .
C46 C 0.0805(9) 0.6244(12) 0.1397(11) 0.037(4) Uani 0.25 1 d P B 1
H46A H 0.0628 0.6393 0.0897 0.056 Uiso 0.25 1 calc PR B 1
H46B H 0.0835 0.5702 0.1429 0.056 Uiso 0.25 1 calc PR B 1
H46C H 0.1160 0.6465 0.1639 0.056 Uiso 0.25 1 calc PR B 1
O4 O 0.04559(15) 0.6532(2) 0.1776(2) 0.0469(9) Uani 1 1 d . . .
H4 H 0.0742 0.6285 0.1774 0.056 Uiso 0.75 1 d PR B 2
N1 N 0.1301(3) 0.6006(4) 0.1681(4) 0.0518(16) Uani 0.75 1 d P C 2
C47 C 0.1761(3) 0.5697(5) 0.2160(5) 0.058(2) Uani 0.75 1 d P C 2
H47 H 0.1817 0.5591 0.2625 0.069 Uiso 0.75 1 d PR C 2
C48 C 0.2183(4) 0.5515(5) 0.1986(6) 0.069(3) Uani 0.75 1 d P C 2
H48 H 0.2502 0.5280 0.2317 0.082 Uiso 0.75 1 d PR C 2
C49 C 0.2100(6) 0.5694(7) 0.1336(7) 0.089(4) Uani 0.75 1 d P C 2
H49 H 0.2380 0.5599 0.1229 0.107 Uiso 0.75 1 d PR C 2
C50 C 0.1658(4) 0.6022(6) 0.0821(5) 0.074(3) Uani 0.75 1 d P C 2
H50 H 0.1617 0.6121 0.0362 0.089 Uiso 0.75 1 d PR C 2
C51 C 0.1250(4) 0.6182(6) 0.1037(5) 0.061(2) Uani 0.75 1 d P C 2
H51 H 0.0935 0.6419 0.0697 0.074 Uiso 0.75 1 d PR C 2
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'
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 O3 94.41(19) . 2 ?
O3 U O1 131.24(14) . 2 ?
O3 U O1 106.23(14) 2 2 ?
O3 U O1 106.23(13) . . ?
O3 U O1 131.24(14) 2 . ?
O1 U O1 92.60(19) 2 . ?
O3 U O4 71.94(12) . 2 ?
O3 U O4 76.59(13) 2 2 ?
O1 U O4 70.81(12) 2 2 ?
O1 U O4 151.62(13) . 2 ?
O3 U O4 76.59(13) . . ?
O3 U O4 71.94(12) 2 . ?
O1 U O4 151.62(13) 2 . ?
O1 U O4 70.81(12) . . ?
O4 U O4 132.98(16) 2 . ?
O3 U O2 154.55(12) . 2 ?
O3 U O2 69.73(12) 2 2 ?
O1 U O2 73.62(12) 2 2 ?
O1 U O2 73.50(12) . 2 ?
O4 U O2 120.58(11) 2 2 ?
O4 U O2 79.51(11) . 2 ?
O3 U O2 69.73(12) . . ?
O3 U O2 154.55(12) 2 . ?
O1 U O2 73.50(12) 2 . ?
O1 U O2 73.62(12) . . ?
O4 U O2 79.51(11) 2 . ?
O4 U O2 120.58(11) . . ?
O2 U O2 131.64(15) 2 . ?
C2 O1 U 176.3(3) . . ?
C13 O2 C23 108.6(4) . . ?
C13 O2 U 119.1(3) . . ?
C23 O2 U 131.9(3) . . ?
C25 O3 U 177.8(3) . . ?
C2 C1 C6 119.9(5) . . ?
C2 C1 C22 120.6(5) . 2 ?
C6 C1 C22 119.5(5) . 2 ?
O1 C2 C1 120.9(5) . . ?
O1 C2 C3 120.8(5) . . ?
C1 C2 C3 118.4(5) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 C11 120.6(5) . . ?
C2 C3 C11 119.1(5) . . ?
C3 C4 C5 122.9(5) . . ?
C4 C5 C6 116.2(5) . . ?
C4 C5 C7 123.0(5) . . ?
C6 C5 C7 120.7(5) . . ?
C5 C6 C1 122.5(5) . . ?
C5 C7 C8 112.8(5) . . ?
C5 C7 C10 108.5(5) . . ?
C8 C7 C10 107.0(6) . . ?
C5 C7 C9 109.6(5) . . ?
C8 C7 C9 109.3(6) . . ?
C10 C7 C9 109.6(6) . . ?
C3 C11 C12 109.3(4) . . ?
C17 C12 C13 117.5(6) . . ?
C17 C12 C11 121.2(5) . . ?
C13 C12 C11 121.1(5) . . ?
C14 C13 O2 119.5(5) . . ?
C14 C13 C12 122.1(5) . . ?
O2 C13 C12 118.4(5) . . ?
C13 C14 C15 117.7(6) . . ?
C13 C14 C22 121.5(5) . . ?
C15 C14 C22 120.7(5) . . ?
C16 C15 C14 122.8(6) . . ?
C17 C16 C15 116.2(6) . . ?
C17 C16 C18 121.5(7) . . ?
C15 C16 C18 122.3(7) . . ?
C12 C17 C16 123.5(6) . . ?
C20 C18 C21 118.8(10) . . ?
C20 C18 C16 116.7(9) . . ?
C21 C18 C16 110.7(8) . . ?
C20 C18 C19 101.6(11) . . ?
C21 C18 C19 96.4(11) . . ?
C16 C18 C19 109.7(9) . . ?
C1 C22 C14 110.5(5) 2 . ?
C29 C24 C25 119.6(5) . . ?
C29 C24 C45 120.3(5) . 2 ?
C25 C24 C45 120.0(5) . 2 ?
O3 C25 C26 119.9(5) . . ?
O3 C25 C24 121.8(4) . . ?
C26 C25 C24 118.4(5) . . ?
C27 C26 C25 119.5(5) . . ?
C27 C26 C34 120.9(5) . . ?
C25 C26 C34 119.3(5) . . ?
C28 C27 C26 123.1(5) . . ?
C27 C28 C29 116.3(5) . . ?
C27 C28 C30 120.4(5) . . ?
C29 C28 C30 123.2(5) . . ?
C24 C29 C28 123.0(5) . . ?
C33B C30 C32B 118.5(12) . . ?
C31A C30 C32A 111.5(9) . . ?
C33B C30 C28 105.7(7) . . ?
C32B C30 C28 112.0(8) . . ?
C31A C30 C28 113.6(6) . . ?
C32A C30 C28 108.1(7) . . ?
C33B C30 C31B 106.3(13) . . ?
C32B C30 C31B 104.6(13) . . ?
C28 C30 C31B 109.4(7) . . ?
C31A C30 C33A 105.0(8) . . ?
C32A C30 C33A 105.2(11) . . ?
C28 C30 C33A 113.1(6) . . ?
C26 C34 C35 109.1(4) . . ?
C36 C35 C40 117.3(5) . . ?
C36 C35 C34 123.9(5) . . ?
C40 C35 C34 118.3(5) . . ?
C37 C36 C35 121.5(6) . . ?
C37 C36 O4 120.2(5) . . ?
C35 C36 O4 118.3(5) . . ?
C38 C37 C36 118.4(5) . . ?
C38 C37 C45 121.0(5) . . ?
C36 C37 C45 120.6(5) . . ?
C37 C38 C39 124.1(6) . . ?
C38 C39 C40 116.3(6) . . ?
C38 C39 C41 124.3(7) . . ?
C40 C39 C41 119.2(6) . . ?
C39 C40 C35 122.4(6) . . ?
C44 C41 C42 109.4(7) . . ?
C44 C41 C39 109.3(11) . . ?
C42 C41 C39 111.4(7) . . ?
C44 C41 C43 109.2(8) . . ?
C42 C41 C43 109.6(7) . . ?
C39 C41 C43 108.0(11) . . ?
C37 C45 C24 111.6(4) . 2 ?
C36 O4 C46 97.7(8) . . ?
C36 O4 U 123.7(3) . . ?
C46 O4 U 137.6(8) . . ?
C47 N1 C51 117.7(8) . . ?
N1 C47 C48 121.8(9) . . ?
C49 C48 C47 116.9(10) . . ?
C48 C49 C50 125.9(11) . . ?
C49 C50 C51 113.8(9) . . ?
N1 C51 C50 123.8(9) . . ?
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 2.182(4) . ?
U O3 2.182(4) 2 ?
U O1 2.199(3) 2 ?
U O1 2.199(3) . ?
U O4 2.624(4) 2 ?
U O4 2.624(4) . ?
U O2 2.762(4) 2 ?
U O2 2.762(4) . ?
O1 C2 1.339(6) . ?
O2 C13 1.390(7) . ?
O2 C23 1.466(6) . ?
O3 C25 1.338(6) . ?
C1 C2 1.403(8) . ?
C1 C6 1.406(8) . ?
C1 C22 1.508(8) 2 ?
C2 C3 1.407(8) . ?
C3 C4 1.390(8) . ?
C3 C11 1.515(8) . ?
C4 C5 1.398(8) . ?
C5 C6 1.401(8) . ?
C5 C7 1.524(8) . ?
C7 C8 1.528(10) . ?
C7 C10 1.529(10) . ?
C7 C9 1.553(9) . ?
C11 C12 1.524(8) . ?
C12 C17 1.388(8) . ?
C12 C13 1.404(8) . ?
C13 C14 1.379(8) . ?
C14 C15 1.404(8) . ?
C14 C22 1.510(8) . ?
C15 C16 1.404(10) . ?
C16 C17 1.393(9) . ?
C16 C18 1.520(7) . ?
C18 C20 1.361(15) . ?
C18 C21 1.492(16) . ?
C18 C19 1.536(18) . ?
C22 C1 1.508(8) 2 ?
C24 C29 1.382(8) . ?
C24 C25 1.415(8) . ?
C24 C45 1.528(7) 2 ?
C25 C26 1.404(7) . ?
C26 C27 1.395(8) . ?
C26 C34 1.495(8) . ?
C27 C28 1.384(8) . ?
C28 C29 1.397(8) . ?
C28 C30 1.525(8) . ?
C30 C33B 1.455(17) . ?
C30 C32B 1.475(17) . ?
C30 C31A 1.492(12) . ?
C30 C32A 1.514(14) . ?
C30 C31B 1.603(17) . ?
C30 C33A 1.614(14) . ?
C34 C35 1.504(8) . ?
C35 C36 1.395(8) . ?
C35 C40 1.414(9) . ?
C36 C37 1.389(8) . ?
C36 O4 1.402(7) . ?
C37 C38 1.363(9) . ?
C37 C45 1.518(8) . ?
C38 C39 1.386(9) . ?
C39 C40 1.394(9) . ?
C39 C41 1.530(8) . ?
C41 C44 1.52(2) . ?
C41 C42 1.525(8) . ?
C41 C43 1.53(2) . ?
C45 C24 1.528(7) 2 ?
C46 O4 1.610(16) . ?
N1 C47 1.318(11) . ?
N1 C51 1.325(11) . ?
C47 C48 1.431(13) . ?
C48 C49 1.309(15) . ?
C49 C50 1.328(17) . ?
C50 C51 1.447(14) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 N1 0.91 1.74 2.642(8) 166.7 .
