#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:06:45 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/84/4348494.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_4348494
loop_
_publ_author_name
'Martin, Nicolas P.'
'Falaise, Clément'
'Volkringer, Christophe'
'Henry, Natacha'
'Farger, Pierre'
'Falk, Camille'
'Delahaye, Emilie'
'Rabu, Pierre'
'Loiseau, Thierry'
_publ_section_title
;
 Hydrothermal Crystallization of Uranyl Coordination Polymers Involving an
 Imidazolium Dicarboxylate Ligand: Effect of pH on the Nuclearity of
 Uranyl-Centered Subunits.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8697
_journal_page_last               8705
_journal_paper_doi               10.1021/acs.inorgchem.6b01232
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'3(U1 O2 2+)2(O1 2-)2(C7 N2 O4 H7 1-)(H2 O1);(H2 O1)'
_chemical_formula_sum            'C14 H16 N4 O18 U3'
_chemical_formula_weight         1242.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-01-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                116.620(9)
_cell_angle_beta                 100.870(11)
_cell_angle_gamma                97.906(10)
_cell_formula_units_Z            2
_cell_length_a                   11.116(3)
_cell_length_b                   11.411(2)
_cell_length_c                   11.684(3)
_cell_measurement_reflns_used    9450
_cell_measurement_temperature    299.06
_cell_measurement_theta_max      28.243
_cell_measurement_theta_min      2.374
_cell_volume                     1258.9(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      299.06
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.928
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.339
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1213 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.6017.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.277
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.061
_refine_diff_density_max         2.000
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0170P)²+3.7460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5287
_reflns_number_total             5752
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01232_si_003.cif
_cod_data_source_block           7866-trip-phase4
_cod_original_cell_volume        1259.0(5)
_cod_database_code               4348494
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O0AA(0.5) O1AA(0.5)
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C8B(H8BA,H8BB), C6B(H6BA,H6BB), C6A(H6AA,H6AB), C8A(H8AA,H8AB)
3.c Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C3A(H3A), C2A(H2A), C5B(H5B), C2B(H2B), C3B(H3B)
 Thermal parameters of the two water molecules O1AA and O0AA are large,
 probably due to their positions within voids of the structure. This may
 reflect a slight disordered situation for them.
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
U1 U 0.30823(2) 0.71055(2) -0.00850(2) 0.01338(4) Uani 1 1 d . .
U2 U 0.19118(2) 0.82730(2) -0.27485(2) 0.01572(5) Uani 1 1 d . .
U3 U 0.05948(2) 0.47350(2) -0.35683(2) 0.01542(4) Uani 1 1 d . .
O12 O 0.4250(3) 0.6669(4) -0.0944(3) 0.0276(8) Uani 1 1 d . .
O11 O 0.2012(3) 0.7572(3) 0.0909(3) 0.0254(7) Uani 1 1 d . .
O22 O 0.3347(3) 0.7840(3) -0.3038(4) 0.0286(8) Uani 1 1 d . .
O31 O -0.0753(3) 0.5073(4) -0.2953(4) 0.0307(8) Uani 1 1 d . .
O32 O 0.1951(3) 0.4275(3) -0.4105(3) 0.0283(8) Uani 1 1 d . .
O21 O 0.0572(3) 0.8921(4) -0.2438(4) 0.0341(9) Uani 1 1 d . .
O1 O 0.1757(3) 0.6837(3) -0.1856(3) 0.0183(7) Uani 1 1 d . .
O71B O 0.1710(3) 0.4790(3) -0.1370(3) 0.0230(7) Uani 1 1 d . .
O71A O 0.3821(3) 0.5652(3) 0.0950(3) 0.0285(8) Uani 1 1 d . .
O72A O 0.4739(3) 0.7826(3) 0.2069(3) 0.0256(8) Uani 1 1 d . .
O2 O -0.0673(3) 0.3700(3) -0.5671(3) 0.0219(7) Uani 1 1 d . .
O1W O 0.3075(3) 1.0653(3) -0.1893(4) 0.0323(9) Uani 1 1 d . .
H1WA H 0.3634 1.0931 -0.1152 0.048 Uiso 1 1 d GR .
H1WB H 0.2554 1.1154 -0.1767 0.048 Uiso 1 1 d GR .
O92B O 0.4372(4) 0.9511(3) 0.1225(4) 0.0409(10) Uani 1 1 d . .
O91B O 0.2803(4) 0.9411(4) -0.0251(4) 0.0396(10) Uani 1 1 d . .
O72B O 0.2246(4) 0.2876(3) -0.1690(3) 0.0312(8) Uani 1 1 d . .
N1A N 0.6147(4) 0.7759(4) 0.4166(4) 0.0213(8) Uani 1 1 d . .
C7B C 0.1784(4) 0.3802(4) -0.1120(4) 0.0179(9) Uani 1 1 d . .
C9B C 0.3659(4) 1.0072(4) 0.0813(5) 0.0195(9) Uani 1 1 d . .
C7A C 0.4614(4) 0.6656(4) 0.1930(4) 0.0172(9) Uani 1 1 d . .
C8B C 0.3808(4) 1.1570(4) 0.1698(4) 0.0190(9) Uani 1 1 d . .
H8BA H 0.3910 1.1756 0.2611 0.023 Uiso 1 1 calc R .
H8BB H 0.4568 1.2080 0.1674 0.023 Uiso 1 1 calc R .
C6B C 0.1211(4) 0.3895(5) -0.0014(5) 0.0221(10) Uani 1 1 d . .
H6BA H 0.1479 0.4824 0.0709 0.027 Uiso 1 1 calc R .
H6BB H 0.0296 0.3660 -0.0350 0.027 Uiso 1 1 calc R .
C6A C 0.5469(5) 0.6455(4) 0.2983(5) 0.0251(11) Uani 1 1 d . .
H6AA H 0.4959 0.5903 0.3239 0.030 Uiso 1 1 calc R .
H6AB H 0.6075 0.5978 0.2607 0.030 Uiso 1 1 calc R .
N1B N 0.1573(4) 0.3004(4) 0.0510(4) 0.0204(8) Uani 1 1 d . .
N4A N 0.7597(4) 0.9576(4) 0.5584(4) 0.0202(8) Uani 1 1 d . .
C5A C 0.7346(4) 0.8376(4) 0.4486(4) 0.0211(10) Uani 1 1 d . .
H5A H 0.7922 0.8035 0.4025 0.025 Uiso 1 1 calc R .
C3A C 0.6506(5) 0.9721(5) 0.5960(5) 0.0296(11) Uani 1 1 d . .
H3A H 0.6408 1.0461 0.6689 0.036 Uiso 1 1 calc R .
C2A C 0.5609(5) 0.8587(5) 0.5072(5) 0.0299(11) Uani 1 1 d . .
H2A H 0.4768 0.8397 0.5073 0.036 Uiso 1 1 calc R .
O92A O -0.0022(3) 0.2456(3) -0.3784(4) 0.0360(10) Uani 1 1 d . .
N4B N 0.2730(4) 1.2019(4) 0.1286(4) 0.0199(8) Uani 1 1 d . .
C5B C 0.2746(4) 0.2900(4) 0.0833(4) 0.0177(9) Uani 1 1 d . .
H5B H 0.3457 0.3362 0.0757 0.021 Uiso 1 1 calc R .
C9A C 0.9001(5) 1.1505(4) 0.5620(5) 0.0217(10) Uani 1 1 d . .
C8A C 0.8816(5) 1.0594(5) 0.6247(5) 0.0239(10) Uani 1 1 d . .
H8AA H 0.9494 1.0137 0.6203 0.029 Uiso 1 1 calc R .
H8AB H 0.8872 1.1152 0.7181 0.029 Uiso 1 1 calc R .
C2B C 0.0793(5) 0.2191(6) 0.0790(6) 0.0344(13) Uani 1 1 d . .
H2B H -0.0072 0.2095 0.0676 0.041 Uiso 1 1 calc R .
C3B C 0.1509(5) 0.1555(6) 0.1260(6) 0.0349(13) Uani 1 1 d . .
H3B H 0.1233 0.0927 0.1516 0.042 Uiso 1 1 calc R .
O91A O 0.8233(4) 1.1209(4) 0.4565(4) 0.0547(14) Uani 1 1 d . .
O0AA O -0.3683(18) 0.556(2) -0.4301(18) 0.139(6) Uiso 0.5 1 d . P
O1AA O -0.3411(15) 0.4610(17) -0.4222(16) 0.117(5) Uiso 0.5 1 d . P
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
U3 U1 U2 55.988(15) . .
O12 U1 U2 82.98(11) . .
O12 U1 U3 86.02(11) . .
O12 U1 O11 174.87(15) . .
O12 U1 O1 91.50(14) . .
O12 U1 O71B 93.09(14) . .
O12 U1 O71A 84.83(14) . .
O12 U1 O72A 88.74(14) . .
O12 U1 O92B 89.51(15) . .
O12 U1 O91B 100.28(14) . .
O12 U1 C9B 99.16(14) . .
O12 U1 C7A 86.11(14) . .
O11 U1 U2 101.43(11) . .
O11 U1 U3 98.60(10) . .
O11 U1 O1 93.62(14) . .
O11 U1 O71B 89.03(14) . .
O11 U1 O71A 91.51(14) . .
O11 U1 O72A 86.16(13) . .
O11 U1 O92B 88.53(15) . .
O11 U1 O91B 81.88(14) . .
O11 U1 C9B 80.85(14) . .
O11 U1 C7A 89.04(14) . .
O1 U1 U2 28.24(7) . .
O1 U1 U3 29.70(7) . .
O1 U1 O71B 69.15(10) . .
O1 U1 O71A 138.83(10) . .
O1 U1 O72A 170.41(10) . .
O1 U1 O92B 108.99(12) . .
O1 U1 O91B 62.19(10) . .
O1 U1 C9B 86.60(12) . .
O1 U1 C7A 164.17(11) . .
O71B U1 U2 96.50(7) . .
O71B U1 U3 40.58(7) . .
O71B U1 O71A 70.13(10) . .
O71B U1 O72A 120.41(10) . .
O71B U1 O92B 176.83(12) . .
O71B U1 O91B 129.60(10) . .
O71B U1 C9B 153.13(11) . .
O71B U1 C7A 95.32(11) . .
O71A U1 U2 161.38(8) . .
O71A U1 U3 109.19(7) . .
O71A U1 O91B 158.68(10) . .
O71A U1 C9B 134.50(11) . .
O71A U1 C7A 25.37(11) . .
O72A U1 U2 142.58(7) . .
O72A U1 U3 159.70(7) . .
O72A U1 O71A 50.74(10) . .
O72A U1 O91B 108.35(10) . .
O72A U1 C9B 83.89(11) . .
O72A U1 C7A 25.37(11) . .
O92B U1 U2 82.00(9) . .
O92B U1 U3 137.98(9) . .
O92B U1 O71A 111.97(11) . .
O92B U1 O72A 61.43(11) . .
O92B U1 O91B 47.96(11) . .
O92B U1 C9B 24.10(12) . .
O92B U1 C7A 86.66(12) . .
O91B U1 U2 38.91(7) . .
O91B U1 U3 91.89(7) . .
O91B U1 C9B 24.47(11) . .
O91B U1 C7A 133.64(11) . .
C9B U1 U2 61.76(9) . .
C9B U1 U3 116.29(9) . .
C7A U1 U2 164.31(9) . .
C7A U1 U3 134.47(8) . .
C7A U1 C9B 109.23(12) . .
U3 U2 U1 61.214(14) . .
O22 U2 U1 76.13(11) . .
O22 U2 U3 88.77(11) . .
O22 U2 O1 87.34(14) . .
O22 U2 O2 95.00(14) . 2_564
O22 U2 O1W 86.26(14) . .
O22 U2 O91B 93.03(15) . .
O22 U2 O91A 86.36(17) . 2_675
O21 U2 U1 108.37(12) . .
O21 U2 U3 98.95(11) . .
O21 U2 O22 172.22(15) . .
O21 U2 O1 99.41(14) . .
O21 U2 O2 90.76(15) . 2_564
O21 U2 O1W 86.24(14) . .
O21 U2 O91B 86.37(16) . .
O21 U2 O91A 89.12(18) . 2_675
O1 U2 U1 26.40(7) . .
O1 U2 U3 36.42(7) . .
O1 U2 O1W 134.73(11) . .
O1 U2 O91B 65.24(11) . .
O1 U2 O91A 154.25(13) . 2_675
O2 U2 U1 97.14(8) 2_564 .
O2 U2 U3 36.03(8) 2_564 .
O2 U2 O1 72.27(11) 2_564 .
O2 U2 O1W 152.95(12) 2_564 .
O2 U2 O91B 136.26(12) 2_564 .
O2 U2 O91A 83.44(12) 2_564 2_675
O1W U2 U1 109.33(9) . .
O1W U2 U3 170.22(9) . .
O1W U2 O91B 70.43(13) . .
O91B U2 U1 43.87(9) . .
O91B U2 U3 101.48(9) . .
O91A U2 U1 162.47(13) 2_675 .
O91A U2 U3 118.45(10) 2_675 .
O91A U2 O1W 69.66(13) 2_675 .
O91A U2 O91B 140.03(13) 2_675 .
U2 U3 U1 62.798(14) . .
U3 U3 U1 131.823(15) 2_564 .
U3 U3 U2 69.192(15) 2_564 .
O31 U3 U1 94.58(11) . .
O31 U3 U2 95.07(11) . .
O31 U3 U3 93.28(12) . 2_564
O31 U3 O1 88.27(14) . .
O31 U3 O71B 89.32(14) . .
O31 U3 O2 89.69(14) . .
O31 U3 O2 95.53(15) . 2_564
O31 U3 O92A 86.82(15) . .
O32 U3 U1 84.11(11) . .
O32 U3 U2 89.84(11) . .
O32 U3 U3 92.19(11) . 2_564
O32 U3 O31 173.67(15) . .
O32 U3 O1 93.34(14) . .
O32 U3 O71B 85.85(14) . .
O32 U3 O2 90.77(14) . 2_564
O32 U3 O2 92.81(14) . .
O32 U3 O92A 87.70(14) . .
O1 U3 U1 27.83(7) . .
O1 U3 U2 36.52(7) . .
O1 U3 U3 105.37(7) . 2_564
O1 U3 O71B 64.67(10) . .
O1 U3 O2 70.22(10) . 2_564
O1 U3 O92A 134.71(11) . .
O71B U3 U1 37.88(6) . .
O71B U3 U2 100.62(7) . .
O71B U3 U3 169.65(6) . 2_564
O2 U3 U1 168.16(8) . .
O2 U3 U1 96.56(7) 2_564 .
O2 U3 U2 105.86(7) . .
O2 U3 U2 33.87(7) 2_564 .
O2 U3 U3 36.67(7) . 2_564
O2 U3 U3 35.33(7) 2_564 2_564
O2 U3 O1 141.77(10) . .
O2 U3 O71B 134.44(10) 2_564 .
O2 U3 O71B 153.49(10) . .
O2 U3 O2 72.00(12) . 2_564
O2 U3 O92A 83.22(11) . .
O2 U3 O92A 155.07(11) 2_564 .
O92A U3 U1 108.01(8) . .
O92A U3 U2 170.71(8) . .
O92A U3 U3 119.85(8) . 2_564
O92A U3 O71B 70.27(10) . .
U1 O1 U2 125.36(13) . .
U1 O1 U3 122.47(13) . .
U3 O1 U2 107.06(12) . .
U1 O71B U3 101.54(10) . .
C7B O71B U1 126.8(3) . .
C7B O71B U3 129.8(3) . .
C7A O71A U1 92.3(3) . .
C7A O72A U1 95.0(2) . .
U2 O2 U3 141.88(14) 2_564 .
U2 O2 U3 110.10(12) 2_564 2_564
U3 O2 U3 108.00(12) . 2_564
C9B O92B U1 100.6(3) . .
U2 O91B U1 97.22(12) . .
C9B O91B U1 87.3(3) . .
C9B O91B U2 154.3(4) . .
C5A N1A C6A 126.2(4) . .
C5A N1A C2A 108.3(4) . .
C2A N1A C6A 125.3(4) . .
O71B C7B C6B 112.8(4) . .
O72B C7B O71B 125.6(5) . .
O72B C7B C6B 121.5(4) . .
O92B C9B U1 55.3(2) . .
O92B C9B C8B 117.9(4) . .
O91B C9B U1 68.2(3) . .
O91B C9B O92B 121.1(4) . .
O91B C9B C8B 120.9(4) . .
C8B C9B U1 158.8(3) . .
O71A C7A U1 62.3(2) . .
O71A C7A O72A 121.9(4) . .
O71A C7A C6A 119.3(4) . .
O72A C7A U1 59.6(2) . .
O72A C7A C6A 118.8(4) . .
C6A C7A U1 177.5(3) . .
N4B C8B C9B 112.2(4) . .
N1B C6B C7B 113.0(4) . .
N1A C6A C7A 111.0(3) . .
C5B N1B C6B 124.2(4) . .
C5B N1B C2B 108.9(4) . .
C2B N1B C6B 126.8(4) . .
C5A N4A C3A 108.5(4) . .
C5A N4A C8A 126.0(4) . .
C3A N4A C8A 125.5(4) . .
N1A C5A N4A 108.7(4) . .
C2A C3A N4A 106.5(5) . .
C3A C2A N1A 108.0(5) . .
C9A O92A U3 134.7(3) 1_444 .
C5B N4B C8B 126.0(4) 1_565 .
C5B N4B C3B 109.1(4) 1_565 1_565
C3B N4B C8B 124.8(4) 1_565 .
N1B C5B N4B 108.0(4) . 1_545
O92A C9A C8A 115.1(4) 1_666 .
O91A C9A O92A 126.2(4) . 1_666
O91A C9A C8A 118.6(4) . .
N4A C8A C9A 112.8(4) . .
C3B C2B N1B 107.4(4) . .
C2B C3B N4B 106.5(4) . 1_545
C9A O91A U2 138.6(3) . 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 U2 3.9772(7) .
U1 U3 3.9192(10) .
U1 O12 1.778(4) .
U1 O11 1.786(3) .
U1 O1 2.168(3) .
U1 O71B 2.456(3) .
U1 O71A 2.586(3) .
U1 O72A 2.526(3) .
U1 O92B 2.501(4) .
U1 O91B 2.778(4) .
U1 C9B 2.989(4) .
U1 C7A 2.918(4) .
U2 U3 3.7068(9) .
U2 O22 1.782(4) .
U2 O21 1.778(4) .
U2 O1 2.307(3) .
U2 O2 2.200(3) 2_564
U2 O1W 2.482(3) .
U2 O91B 2.518(4) .
U2 O91A 2.430(4) 2_675
U3 U3 3.6975(8) 2_564
U3 O31 1.797(4) .
U3 O32 1.795(4) .
U3 O1 2.302(3) .
U3 O71B 2.602(3) .
U3 O2 2.248(3) .
U3 O2 2.322(3) 2_564
U3 O92A 2.481(3) .
O71B C7B 1.294(5) .
O71A C7A 1.251(5) .
O72A C7A 1.255(5) .
O2 U2 2.200(3) 2_564
O2 U3 2.322(3) 2_564
O92B C9B 1.242(6) .
O91B C9B 1.240(6) .
O72B C7B 1.214(6) .
N1A C6A 1.466(5) .
N1A C5A 1.315(6) .
N1A C2A 1.367(6) .
C7B C6B 1.514(7) .
C9B C8B 1.514(6) .
C7A C6A 1.530(6) .
C8B N4B 1.450(5) .
C6B N1B 1.466(5) .
N1B C5B 1.325(6) .
N1B C2B 1.370(6) .
N4A C5A 1.335(6) .
N4A C3A 1.372(7) .
N4A C8A 1.467(6) .
C3A C2A 1.340(7) .
O92A C9A 1.247(5) 1_444
N4B C5B 1.328(5) 1_565
N4B C3B 1.377(6) 1_565
C5B N4B 1.328(5) 1_545
C9A O92A 1.247(5) 1_666
C9A C8A 1.530(6) .
C9A O91A 1.230(6) .
C2B C3B 1.346(7) .
C3B N4B 1.377(6) 1_545
O91A U2 2.430(4) 2_675
O0AA O1AA 1.21(2) .
