#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:35:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179147 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310856.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_4310856
loop_
_publ_author_name
'Antonia E. Bradley'
'Christopher Hardacre'
'Mark Nieuwenhuyzen'
'William R. Pitner'
'David Sanders'
'Kenneth R. Seddon'
'Robert C. Thied'
_publ_section_title
;
 A Structural and Electrochemical Investigation of
 1-Alkyl-3-methylimidazolium Salts of the Nitratodioxouranate(VI) Anions
 [{UO2(NO3)2}2(μ4-C2O4)]2-, [UO2(NO3)3]-, and [UO2(NO3)4]2-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2503
_journal_page_last               2514
_journal_paper_doi               10.1021/ic035350b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C32 H62 N8 O14 U'
_chemical_formula_weight         1020.93
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.467(2)
_cell_angle_beta                 91.533(4)
_cell_angle_gamma                93.733(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1071(7)
_cell_length_b                   9.2880(8)
_cell_length_c                   28.349(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2119.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17610
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.185
_refine_diff_density_min         -2.813
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0690P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                8301
_reflns_number_total             9146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035350bsi20031121_013707_6.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2119.2(3)
_cod_database_code               4310856
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
U1 U -0.135806(17) -0.032751(15) 0.129300(5) 0.02083(7) Uani 1 1 d . . .
O1 O 0.0419(4) -0.1167(3) 0.10890(12) 0.0273(7) Uani 1 1 d . . .
O2 O -0.3157(4) 0.0477(3) 0.14908(12) 0.0294(7) Uani 1 1 d . . .
N1 N 0.0408(5) 0.2436(5) 0.19970(15) 0.0331(9) Uani 1 1 d . . .
O11 O -0.0921(5) 0.2964(5) 0.19228(17) 0.0549(11) Uani 1 1 d . . .
O12 O 0.1490(5) 0.3083(4) 0.22554(15) 0.0455(10) Uani 1 1 d . . .
O13 O 0.0707(4) 0.1176(4) 0.17867(12) 0.0339(8) Uani 1 1 d . . .
N2 N -0.0864(5) 0.1550(4) 0.05104(15) 0.0314(9) Uani 1 1 d . . .
O21 O -0.0160(4) 0.1870(3) 0.09161(12) 0.0315(7) Uani 1 1 d . . .
O22 O -0.1851(5) 0.0421(4) 0.04763(13) 0.0352(8) Uani 1 1 d . . .
O23 O -0.0616(6) 0.2270(5) 0.01819(15) 0.0552(11) Uani 1 1 d . . .
N3 N -0.3079(5) -0.3057(4) 0.05516(14) 0.0302(9) Uani 1 1 d . . .
O31 O -0.1797(5) -0.3635(5) 0.06267(15) 0.0438(9) Uani 1 1 d . . .
O32 O -0.4158(5) -0.3588(5) 0.02613(15) 0.0506(10) Uani 1 1 d . . .
O33 O -0.3385(4) -0.1846(4) 0.07943(12) 0.0315(7) Uani 1 1 d . . .
N4 N -0.1730(5) -0.2292(4) 0.20550(14) 0.0262(8) Uani 1 1 d . . .
O41 O -0.2505(4) -0.2566(3) 0.16577(12) 0.0275(7) Uani 1 1 d . . .
O42 O -0.0802(4) -0.1123(4) 0.20987(13) 0.0324(7) Uani 1 1 d . . .
O43 O -0.1823(4) -0.3099(4) 0.23663(13) 0.0368(8) Uani 1 1 d . . .
N1A N -0.7204(4) -0.2758(4) 0.17028(13) 0.0240(7) Uani 1 1 d . . .
C1A C -0.7929(7) -0.4642(6) 0.05353(18) 0.0370(11) Uani 1 1 d . . .
H1A1 H -0.8755 -0.4136 0.0368 0.055 Uiso 1 1 calc R . .
H1A2 H -0.8244 -0.5685 0.0503 0.055 Uiso 1 1 calc R . .
H1A3 H -0.6845 -0.4470 0.0399 0.055 Uiso 1 1 calc R . .
C2A C -0.6855(5) -0.2990(5) 0.12451(16) 0.0248(9) Uani 1 1 d . . .
H2A H -0.6034 -0.2456 0.1088 0.030 Uiso 1 1 calc R . .
N3A N -0.7847(5) -0.4091(4) 0.10450(14) 0.0257(8) Uani 1 1 d . . .
C4A C -0.8856(6) -0.4591(5) 0.13809(17) 0.0283(9) Uani 1 1 d . . .
H4A H -0.9681 -0.5370 0.1334 0.034 Uiso 1 1 calc R . .
C5A C -0.8459(5) -0.3763(5) 0.17942(17) 0.0283(10) Uani 1 1 d . . .
H5A H -0.8952 -0.3857 0.2091 0.034 Uiso 1 1 calc R . .
C6A C -0.6445(6) -0.1585(5) 0.20467(17) 0.0277(9) Uani 1 1 d . . .
H6A1 H -0.7273 -0.0874 0.2130 0.033 Uiso 1 1 calc R . .
H6A2 H -0.5512 -0.1076 0.1899 0.033 Uiso 1 1 calc R . .
C7A C -0.5821(6) -0.2183(5) 0.24946(17) 0.0288(10) Uani 1 1 d . . .
H7A1 H -0.4996 -0.2893 0.2406 0.035 Uiso 1 1 calc R . .
H7A2 H -0.6759 -0.2710 0.2634 0.035 Uiso 1 1 calc R . .
C8A C -0.5036(6) -0.1049(5) 0.28715(16) 0.0279(9) Uani 1 1 d . . .
H8A1 H -0.5845 -0.0325 0.2961 0.033 Uiso 1 1 calc R . .
H8A2 H -0.4069 -0.0538 0.2740 0.033 Uiso 1 1 calc R . .
C9A C -0.4484(6) -0.1738(5) 0.33107(16) 0.0295(10) Uani 1 1 d . . .
H9A1 H -0.5419 -0.2370 0.3408 0.035 Uiso 1 1 calc R . .
H9A2 H -0.3576 -0.2364 0.3224 0.035 Uiso 1 1 calc R . .
C10A C -0.3901(6) -0.0689(5) 0.37315(16) 0.0284(10) Uani 1 1 d . . .
H10A H -0.4792 -0.0042 0.3817 0.034 Uiso 1 1 calc R . .
H10B H -0.2933 -0.0080 0.3643 0.034 Uiso 1 1 calc R . .
C11A C -0.3425(6) -0.1469(5) 0.41621(16) 0.0291(10) Uani 1 1 d . . .
H11A H -0.2491 -0.2070 0.4080 0.035 Uiso 1 1 calc R . .
H11B H -0.4373 -0.2128 0.4236 0.035 Uiso 1 1 calc R . .
C12A C -0.2928(6) -0.0440(5) 0.46070(16) 0.0292(10) Uani 1 1 d . . .
H12A H -0.1974 0.0214 0.4534 0.035 Uiso 1 1 calc R . .
H12B H -0.3859 0.0168 0.4687 0.035 Uiso 1 1 calc R . .
C13A C -0.2472(6) -0.1209(5) 0.50340(17) 0.0294(10) Uani 1 1 d . . .
H13A H -0.1532 -0.1807 0.4956 0.035 Uiso 1 1 calc R . .
H13B H -0.3421 -0.1871 0.5105 0.035 Uiso 1 1 calc R . .
C14A C -0.2001(6) -0.0179(5) 0.54748(17) 0.0298(10) Uani 1 1 d . . .
H14A H -0.2937 0.0426 0.5551 0.036 Uiso 1 1 calc R . .
H14B H -0.1044 0.0475 0.5405 0.036 Uiso 1 1 calc R . .
C15A C -0.1559(6) -0.0958(5) 0.59063(16) 0.0293(10) Uani 1 1 d . . .
H15A H -0.0638 -0.1579 0.5828 0.035 Uiso 1 1 calc R . .
H15B H -0.2524 -0.1597 0.5980 0.035 Uiso 1 1 calc R . .
C16A C -0.1055(6) 0.0076(6) 0.63455(17) 0.0349(11) Uani 1 1 d . . .
H16A H -0.1966 0.0709 0.6422 0.042 Uiso 1 1 calc R . .
H16B H -0.0075 0.0702 0.6275 0.042 Uiso 1 1 calc R . .
C17A C -0.0647(8) -0.0724(7) 0.6779(2) 0.0486(14) Uani 1 1 d . . .
H17A H -0.1635 -0.1296 0.6863 0.073 Uiso 1 1 calc R . .
H17B H -0.0285 -0.0017 0.7046 0.073 Uiso 1 1 calc R . .
H17C H 0.0238 -0.1369 0.6703 0.073 Uiso 1 1 calc R . .
N1B N -0.4900(4) 0.3404(4) 0.15128(13) 0.0224(7) Uani 1 1 d . . .
C1B C -0.6370(7) 0.0838(6) 0.0541(2) 0.0374(12) Uani 1 1 d . . .
H1B1 H -0.5543 0.0144 0.0455 0.056 Uiso 1 1 calc R . .
H1B2 H -0.6791 0.1224 0.0255 0.056 Uiso 1 1 calc R . .
H1B3 H -0.7286 0.0350 0.0696 0.056 Uiso 1 1 calc R . .
C2B C -0.5911(5) 0.2298(4) 0.13229(15) 0.0220(8) Uani 1 1 d . . .
H2B H -0.6723 0.1781 0.1489 0.026 Uiso 1 1 calc R . .
N3B N -0.5609(5) 0.2031(4) 0.08673(13) 0.0247(8) Uani 1 1 d . . .
C4B C -0.4358(6) 0.3025(5) 0.07551(17) 0.0295(10) Uani 1 1 d . . .
H4B H -0.3900 0.3095 0.0452 0.035 Uiso 1 1 calc R . .
C5B C -0.3916(6) 0.3874(5) 0.11589(16) 0.0275(9) Uani 1 1 d . . .
H5B H -0.3084 0.4649 0.1193 0.033 Uiso 1 1 calc R . .
C6B C -0.4865(6) 0.4088(5) 0.20044(16) 0.0265(9) Uani 1 1 d . . .
H6B1 H -0.5932 0.4525 0.2061 0.032 Uiso 1 1 calc R . .
H6B2 H -0.3984 0.4884 0.2038 0.032 Uiso 1 1 calc R . .
C7B C -0.4571(6) 0.3081(5) 0.23841(16) 0.0257(9) Uani 1 1 d . . .
H7B1 H -0.3514 0.2622 0.2334 0.031 Uiso 1 1 calc R . .
H7B2 H -0.5476 0.2308 0.2371 0.031 Uiso 1 1 calc R . .
C8B C -0.4514(6) 0.3991(5) 0.28669(16) 0.0284(9) Uani 1 1 d . . .
H8B1 H -0.3672 0.4809 0.2859 0.034 Uiso 1 1 calc R . .
H8B2 H -0.5598 0.4408 0.2912 0.034 Uiso 1 1 calc R . .
C9B C -0.4119(6) 0.3178(5) 0.32970(17) 0.0310(10) Uani 1 1 d . . .
H9B1 H -0.5033 0.2443 0.3335 0.037 Uiso 1 1 calc R . .
H9B2 H -0.3100 0.2663 0.3240 0.037 Uiso 1 1 calc R . .
C10B C -0.3878(6) 0.4189(5) 0.37496(16) 0.0282(9) Uani 1 1 d . . .
H10C H -0.4914 0.4676 0.3809 0.034 Uiso 1 1 calc R . .
H10D H -0.2999 0.4948 0.3703 0.034 Uiso 1 1 calc R . .
C11B C -0.3417(6) 0.3441(5) 0.41855(16) 0.0288(9) Uani 1 1 d . . .
H11C H -0.4359 0.2775 0.4259 0.035 Uiso 1 1 calc R . .
H11D H -0.2466 0.2850 0.4112 0.035 Uiso 1 1 calc R . .
C12B C -0.2968(6) 0.4496(5) 0.46205(15) 0.0272(9) Uani 1 1 d . . .
H12C H -0.2035 0.5169 0.4546 0.033 Uiso 1 1 calc R . .
H12D H -0.3924 0.5079 0.4695 0.033 Uiso 1 1 calc R . .
C13B C -0.2487(6) 0.3761(5) 0.50561(16) 0.0278(9) Uani 1 1 d . . .
H13C H -0.3438 0.3122 0.5140 0.033 Uiso 1 1 calc R . .
H13D H -0.1564 0.3143 0.4977 0.033 Uiso 1 1 calc R . .
C14B C -0.1969(6) 0.4815(5) 0.54835(16) 0.0282(9) Uani 1 1 d . . .
H14C H -0.2896 0.5426 0.5564 0.034 Uiso 1 1 calc R . .
H14D H -0.1026 0.5461 0.5399 0.034 Uiso 1 1 calc R . .
C15B C -0.1469(6) 0.4080(5) 0.59187(16) 0.0293(10) Uani 1 1 d . . .
H15C H -0.2411 0.3432 0.6003 0.035 Uiso 1 1 calc R . .
H15D H -0.0540 0.3471 0.5838 0.035 Uiso 1 1 calc R . .
C16B C -0.0951(6) 0.5133(6) 0.63486(17) 0.0336(10) Uani 1 1 d . . .
H16C H -0.1895 0.5712 0.6440 0.040 Uiso 1 1 calc R . .
H16D H -0.0039 0.5810 0.6262 0.040 Uiso 1 1 calc R . .
C17B C -0.0384(7) 0.4376(6) 0.67730(19) 0.0443(13) Uani 1 1 d . . .
H17D H -0.1285 0.3712 0.6863 0.066 Uiso 1 1 calc R . .
H17E H -0.0078 0.5102 0.7040 0.066 Uiso 1 1 calc R . .
H17F H 0.0576 0.3827 0.6688 0.066 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'
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
O2 U1 O1 178.77(13) . . ?
O2 U1 O33 81.38(14) . . ?
O1 U1 O33 97.43(13) . . ?
O2 U1 O13 99.49(14) . . ?
O1 U1 O13 81.70(14) . . ?
O33 U1 O13 179.13(11) . . ?
O2 U1 O42 90.81(14) . . ?
O1 U1 O42 89.42(14) . . ?
O33 U1 O42 115.75(11) . . ?
O13 U1 O42 64.37(11) . . ?
O2 U1 O22 90.87(14) . . ?
O1 U1 O22 88.90(14) . . ?
O33 U1 O22 64.15(11) . . ?
O13 U1 O22 115.70(11) . . ?
O42 U1 O22 178.28(10) . . ?
O2 U1 O21 95.54(13) . . ?
O1 U1 O21 85.24(13) . . ?
O33 U1 O21 114.29(11) . . ?
O13 U1 O21 65.61(11) . . ?
O42 U1 O21 129.95(11) . . ?
O22 U1 O21 50.22(11) . . ?
O2 U1 O41 85.90(13) . . ?
O1 U1 O41 93.32(13) . . ?
O33 U1 O41 65.47(11) . . ?
O13 U1 O41 114.61(11) . . ?
O42 U1 O41 50.35(10) . . ?
O22 U1 O41 129.43(10) . . ?
O21 U1 O41 178.50(9) . . ?
O2 U1 N4 88.24(13) . . ?
O1 U1 N4 91.45(13) . . ?
O33 U1 N4 90.63(11) . . ?
O13 U1 N4 89.47(11) . . ?
O42 U1 N4 25.16(10) . . ?
O22 U1 N4 154.58(11) . . ?
O21 U1 N4 155.08(11) . . ?
O41 U1 N4 25.19(10) . . ?
O2 U1 N2 94.44(14) . . ?
O1 U1 N2 85.85(13) . . ?
O33 U1 N2 89.23(11) . . ?
O13 U1 N2 90.63(11) . . ?
O42 U1 N2 154.98(11) . . ?
O22 U1 N2 25.09(11) . . ?
O21 U1 N2 25.16(11) . . ?
O41 U1 N2 154.41(11) . . ?
N4 U1 N2 177.26(10) . . ?
O12 N1 O11 121.7(5) . . ?
O12 N1 O13 118.0(4) . . ?
O11 N1 O13 120.3(4) . . ?
N1 O13 U1 122.6(3) . . ?
O23 N2 O21 122.5(4) . . ?
O23 N2 O22 122.6(4) . . ?
O21 N2 O22 114.9(4) . . ?
O23 N2 U1 177.0(4) . . ?
O21 N2 U1 58.3(2) . . ?
O22 N2 U1 56.8(2) . . ?
N2 O21 U1 96.6(2) . . ?
N2 O22 U1 98.1(3) . . ?
O31 N3 O32 123.1(5) . . ?
O31 N3 O33 120.4(4) . . ?
O32 N3 O33 116.5(4) . . ?
N3 O33 U1 124.5(3) . . ?
O43 N4 O41 122.8(4) . . ?
O43 N4 O42 122.0(4) . . ?
O41 N4 O42 115.1(4) . . ?
O43 N4 U1 177.7(3) . . ?
O41 N4 U1 58.4(2) . . ?
O42 N4 U1 56.7(2) . . ?
N4 O41 U1 96.4(2) . . ?
N4 O42 U1 98.1(3) . . ?
C2A N1A C5A 107.9(4) . . ?
C2A N1A C6A 126.2(4) . . ?
C5A N1A C6A 125.8(4) . . ?
N3A C2A N1A 108.9(4) . . ?
C2A N3A C4A 108.9(4) . . ?
C2A N3A C1A 126.1(4) . . ?
C4A N3A C1A 124.9(4) . . ?
C5A C4A N3A 107.1(4) . . ?
C4A C5A N1A 107.2(4) . . ?
N1A C6A C7A 111.3(4) . . ?
C6A C7A C8A 114.9(4) . . ?
C7A C8A C9A 111.3(4) . . ?
C10A C9A C8A 115.5(4) . . ?
C9A C10A C11A 112.2(4) . . ?
C10A C11A C12A 113.7(4) . . ?
C13A C12A C11A 113.8(4) . . ?
C12A C13A C14A 113.4(4) . . ?
C13A C14A C15A 113.3(4) . . ?
C14A C15A C16A 113.3(4) . . ?
C15A C16A C17A 112.6(4) . . ?
C2B N1B C5B 108.1(4) . . ?
C2B N1B C6B 127.3(4) . . ?
C5B N1B C6B 124.6(4) . . ?
N3B C2B N1B 109.4(4) . . ?
C2B N3B C4B 108.2(4) . . ?
C2B N3B C1B 126.4(4) . . ?
C4B N3B C1B 125.3(4) . . ?
C5B C4B N3B 107.0(4) . . ?
C4B C5B N1B 107.3(4) . . ?
N1B C6B C7B 115.3(4) . . ?
C6B C7B C8B 107.8(3) . . ?
C9B C8B C7B 115.6(4) . . ?
C10B C9B C8B 112.1(4) . . ?
C9B C10B C11B 114.2(4) . . ?
C12B C11B C10B 113.2(4) . . ?
C13B C12B C11B 113.6(4) . . ?
C14B C13B C12B 113.6(4) . . ?
C13B C14B C15B 113.7(4) . . ?
C16B C15B C14B 113.8(4) . . ?
C15B C16B C17B 112.9(4) . . ?
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 O2 1.762(3) . ?
U1 O1 1.767(3) . ?
U1 O33 2.425(3) . ?
U1 O13 2.431(3) . ?
U1 O42 2.505(3) . ?
U1 O22 2.509(4) . ?
U1 O21 2.542(3) . ?
U1 O41 2.543(3) . ?
U1 N4 2.967(4) . ?
U1 N2 2.970(4) . ?
N1 O12 1.217(5) . ?
N1 O11 1.233(6) . ?
N1 O13 1.303(6) . ?
N2 O23 1.210(5) . ?
N2 O21 1.271(5) . ?
N2 O22 1.272(5) . ?
N3 O31 1.223(6) . ?
N3 O32 1.230(5) . ?
N3 O33 1.303(5) . ?
N4 O43 1.212(5) . ?
N4 O41 1.271(5) . ?
N4 O42 1.274(5) . ?
N1A C2A 1.336(6) . ?
N1A C5A 1.382(6) . ?
N1A C6A 1.481(6) . ?
C1A N3A 1.484(6) . ?
C2A N3A 1.331(6) . ?
N3A C4A 1.367(6) . ?
C4A C5A 1.358(7) . ?
C6A C7A 1.521(6) . ?
C7A C8A 1.522(6) . ?
C8A C9A 1.523(6) . ?
C9A C10A 1.511(6) . ?
C10A C11A 1.531(6) . ?
C11A C12A 1.536(6) . ?
C12A C13A 1.513(6) . ?
C13A C14A 1.524(6) . ?
C14A C15A 1.525(6) . ?
C15A C16A 1.527(6) . ?
C16A C17A 1.533(7) . ?
N1B C2B 1.333(5) . ?
N1B C5B 1.384(6) . ?
N1B C6B 1.474(6) . ?
C1B N3B 1.466(6) . ?
C2B N3B 1.324(6) . ?
N3B C4B 1.391(6) . ?
C4B C5B 1.352(7) . ?
C6B C7B 1.515(6) . ?
C7B C8B 1.536(6) . ?
C8B C9B 1.531(6) . ?
C9B C10B 1.516(6) . ?
C10B C11B 1.524(6) . ?
C11B C12B 1.521(6) . ?
C12B C13B 1.521(6) . ?
C13B C14B 1.515(6) . ?
C14B C15B 1.524(6) . ?
C15B C16B 1.520(6) . ?
C16B C17B 1.526(7) . ?
