#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:20:24 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301776 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512875.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_1512875
loop_
_publ_author_name
'Harri Sopo'
'Kamal Goljahanpoor'
'Reijo Sillanpää'
_publ_section_title
;
 Aminoalkylbis(phenolate) [O,N,O] donor ligands for uranyl(VI) ion
 coordination: Syntheses, structures, and extraction studies
;
_journal_issue                   13
_journal_name_full               Polyhedron
_journal_page_first              3397
_journal_page_last               3408
_journal_paper_doi               10.1016/j.poly.2007.03.032
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C54 H80 N2 O6 U, 2(C2 H3 N) '
_chemical_formula_sum            'C58 H86 N4 O6 U'
_chemical_formula_weight         1173.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                94.7380(10)
_cell_angle_beta                 104.7450(10)
_cell_angle_gamma                111.7950(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4697(2)
_cell_length_b                   11.1762(3)
_cell_length_c                   15.0633(4)
_cell_measurement_reflns_used    4807
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     1403.40(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18102
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.64
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0484
_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)+(0.0000P)²+4.6436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                6610
_reflns_number_total             6816
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            2007-3397_RS.txt
_cod_data_source_block           so117a=1
_cod_database_code               1512875
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0.206
_exptl_absorpt_rmerge_before     0.0522
_exptl_absorpt_rmerge_after      0.0474
#END Tags that were not found in dictionaries
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
U U 1.0000 0.0000 0.0000 0.01830(7) Uani 1 2 d S
O1 O 1.1816(4) 0.1414(3) 0.0145(2) 0.0284(7) Uani 1 1 d .
O2 O 0.8834(4) 0.1326(3) 0.0361(2) 0.0290(7) Uani 1 1 d .
O3 O 0.9042(4) 0.0188(3) -0.1489(2) 0.0261(7) Uani 1 1 d .
C1 C 0.8147(5) 0.1971(4) 0.0760(3) 0.0199(9) Uani 1 1 d .
C2 C 0.8918(5) 0.2739(4) 0.1667(3) 0.0226(9) Uani 1 1 d .
C3 C 0.8150(5) 0.3404(4) 0.2035(3) 0.0237(9) Uani 1 1 d .
H3 H 0.8659 0.3903 0.2656 0.028 Uiso 1 1 calc R
C4 C 0.6668(5) 0.3382(4) 0.1542(3) 0.0220(9) Uani 1 1 d .
C5 C 0.5935(5) 0.2620(4) 0.0643(3) 0.0218(9) Uani 1 1 d .
H5 H 0.4926 0.2575 0.0287 0.026 Uiso 1 1 calc R
C6 C 0.6653(5) 0.1924(4) 0.0257(3) 0.0202(9) Uani 1 1 d .
C7 C 0.5880(5) 0.1121(4) -0.0726(3) 0.0231(9) Uani 1 1 d .
H7A H 0.4866 0.1207 -0.1011 0.028 Uiso 1 1 calc R
H7B H 0.5626 0.0183 -0.0707 0.028 Uiso 1 1 calc R
N8 N 0.6972(4) 0.1572(3) -0.1323(3) 0.0179(7) Uani 1 1 d .
H8 H 0.784(6) 0.151(5) -0.100(3) 0.022 Uiso 1 1 d .
C9 C 0.6334(5) 0.0608(4) -0.2237(3) 0.0220(9) Uani 1 1 d .
H9A H 0.5975 -0.0298 -0.2117 0.026 Uiso 1 1 calc R
H9B H 0.5397 0.0702 -0.2647 0.026 Uiso 1 1 calc R
C10 C 0.7570(5) 0.0820(4) -0.2731(3) 0.0213(9) Uani 1 1 d .
C11 C 0.7434(5) 0.1274(4) -0.3567(3) 0.0229(9) Uani 1 1 d .
H11 H 0.6497 0.1401 -0.3853 0.027 Uiso 1 1 calc R
C12 C 0.8622(5) 0.1548(4) -0.4001(3) 0.0220(9) Uani 1 1 d .
C13 C 0.9983(6) 0.1336(5) -0.3559(3) 0.0259(10) Uani 1 1 d .
H13 H 1.0803 0.1499 -0.3845 0.031 Uiso 1 1 calc R
C14 C 1.0175(5) 0.0893(4) -0.2710(3) 0.0236(9) Uani 1 1 d .
C15 C 0.8950(5) 0.0621(4) -0.2293(3) 0.0214(9) Uani 1 1 d .
C16 C 0.7307(6) 0.2975(4) -0.1436(3) 0.0266(10) Uani 1 1 d .
H16A H 0.7205 0.3445 -0.0885 0.032 Uiso 1 1 calc R
H16B H 0.6476 0.2962 -0.1995 0.032 Uiso 1 1 calc R
C17 C 0.8934(6) 0.3750(5) -0.1539(4) 0.0330(11) Uani 1 1 d .
H17A H 0.9047 0.4660 -0.1574 0.040 Uiso 1 1 calc R
H17B H 0.8981 0.3355 -0.2138 0.040 Uiso 1 1 calc R
C18 C 1.0347(6) 0.3802(5) -0.0748(4) 0.0398(13) Uani 1 1 d .
H18A H 1.0177 0.3982 -0.0144 0.060 Uiso 1 1 calc R
H18B H 1.1332 0.4500 -0.0769 0.060 Uiso 1 1 calc R
H18C H 1.0436 0.2956 -0.0822 0.060 Uiso 1 1 calc R
C19 C 1.0566(6) 0.2868(5) 0.2196(4) 0.0336(11) Uani 1 1 d .
H19A H 1.0991 0.3529 0.2774 0.050 Uiso 1 1 calc R
H19B H 1.1271 0.3139 0.1807 0.050 Uiso 1 1 calc R
H19C H 1.0506 0.2020 0.2351 0.050 Uiso 1 1 calc R
C20 C 0.5887(6) 0.4159(5) 0.1981(3) 0.0286(10) Uani 1 1 d .
C21 C 0.4878(8) 0.4616(6) 0.1255(4) 0.0517(16) Uani 1 1 d .
H21A H 0.4393 0.5094 0.1563 0.078 Uiso 1 1 calc R
H21B H 0.4034 0.3853 0.0796 0.078 Uiso 1 1 calc R
H21C H 0.5554 0.5198 0.0937 0.078 Uiso 1 1 calc R
C22 C 0.4786(8) 0.3254(7) 0.2456(5) 0.0531(17) Uani 1 1 d .
H22A H 0.5403 0.2925 0.2921 0.080 Uiso 1 1 calc R
H22B H 0.3930 0.2511 0.1984 0.080 Uiso 1 1 calc R
H22C H 0.4319 0.3745 0.2768 0.080 Uiso 1 1 calc R
C23 C 0.7138(8) 0.5338(7) 0.2715(6) 0.076(3) Uani 1 1 d .
H23A H 0.7923 0.5881 0.2438 0.114 Uiso 1 1 calc R
H23B H 0.7678 0.5038 0.3237 0.114 Uiso 1 1 calc R
H23C H 0.6621 0.5858 0.2944 0.114 Uiso 1 1 calc R
C24 C 0.8445(6) 0.2104(5) -0.4902(3) 0.0311(11) Uani 1 1 d .
C25 C 0.8350(7) 0.3440(5) -0.4680(4) 0.0427(13) Uani 1 1 d .
H25A H 0.9327 0.4040 -0.4190 0.064 Uiso 1 1 calc R
H25B H 0.7422 0.3313 -0.4463 0.064 Uiso 1 1 calc R
H25C H 0.8241 0.3814 -0.5247 0.064 Uiso 1 1 calc R
C26 C 0.6923(7) 0.1185(6) -0.5660(4) 0.0440(14) Uani 1 1 d .
H26A H 0.6810 0.1569 -0.6222 0.066 Uiso 1 1 calc R
H26B H 0.6001 0.1058 -0.5437 0.066 Uiso 1 1 calc R
H26C H 0.6975 0.0336 -0.5810 0.066 Uiso 1 1 calc R
C27 C 0.9849(7) 0.2329(7) -0.5282(4) 0.0487(15) Uani 1 1 d .
H27A H 0.9922 0.1489 -0.5438 0.073 Uiso 1 1 calc R
H27B H 1.0841 0.2938 -0.4806 0.073 Uiso 1 1 calc R
H27C H 0.9687 0.2704 -0.5846 0.073 Uiso 1 1 calc R
C28 C 1.1719(6) 0.0780(6) -0.2230(4) 0.0350(12) Uani 1 1 d .
H28A H 1.2111 0.1216 -0.1570 0.052 Uiso 1 1 calc R
H28B H 1.2520 0.1200 -0.2538 0.052 Uiso 1 1 calc R
H28C H 1.1527 -0.0150 -0.2271 0.052 Uiso 1 1 calc R
N1 N 0.4351(8) 0.2536(7) -0.3823(4) 0.0694(18) Uani 1 1 d .
C29 C 0.3907(7) 0.2423(6) -0.4609(4) 0.0450(14) Uani 1 1 d .
C30 C 0.3351(8) 0.2256(8) -0.5622(5) 0.0623(19) Uani 1 1 d .
H30A H 0.4256 0.2426 -0.5867 0.093 Uiso 1 1 calc R
H30B H 0.2866 0.2876 -0.5790 0.093 Uiso 1 1 calc R
H30C H 0.2554 0.1355 -0.5892 0.093 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
O1 U O1 180.0(3) 2_755 .
O1 U O3 90.00(13) 2_755 .
O1 U O3 90.00(13) . .
O1 U O3 90.00(13) 2_755 2_755
O1 U O3 90.00(13) . 2_755
O3 U O3 180.00(17) . 2_755
O1 U O2 89.84(14) 2_755 .
O1 U O2 90.16(14) . .
O3 U O2 85.07(11) . .
O3 U O2 94.93(11) 2_755 .
O1 U O2 90.16(14) 2_755 2_755
O1 U O2 89.84(14) . 2_755
O3 U O2 94.93(11) . 2_755
O3 U O2 85.07(11) 2_755 2_755
O2 U O2 180.00(16) . 2_755
C1 O2 U 165.8(3) . .
C15 O3 U 161.1(3) . .
O2 C1 C6 119.9(4) . .
O2 C1 C2 121.1(4) . .
C6 C1 C2 119.0(4) . .
C3 C2 C1 118.2(4) . .
C3 C2 C19 121.9(4) . .
C1 C2 C19 119.8(4) . .
C2 C3 C4 123.7(4) . .
C2 C3 H3 118.1 . .
C4 C3 H3 118.1 . .
C5 C4 C3 116.9(4) . .
C5 C4 C20 121.7(4) . .
C3 C4 C20 121.4(4) . .
C6 C5 C4 121.1(4) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C1 121.1(4) . .
C5 C6 C7 121.2(4) . .
C1 C6 C7 117.6(4) . .
C6 C7 N8 111.1(3) . .
C6 C7 H7A 109.4 . .
N8 C7 H7A 109.4 . .
C6 C7 H7B 109.4 . .
N8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C9 N8 C7 110.5(3) . .
C9 N8 C16 113.8(3) . .
C7 N8 C16 111.8(3) . .
C9 N8 H8 107(3) . .
C7 N8 H8 103(3) . .
C16 N8 H8 111(3) . .
C10 C9 N8 111.9(3) . .
C10 C9 H9A 109.2 . .
N8 C9 H9A 109.2 . .
C10 C9 H9B 109.2 . .
N8 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C11 C10 C15 119.9(4) . .
C11 C10 C9 122.0(4) . .
C15 C10 C9 118.0(4) . .
C10 C11 C12 122.4(4) . .
C10 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C11 C12 C13 116.9(4) . .
C11 C12 C24 120.3(4) . .
C13 C12 C24 122.8(4) . .
C14 C13 C12 122.5(4) . .
C14 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
C13 C14 C15 119.1(4) . .
C13 C14 C28 120.1(4) . .
C15 C14 C28 120.8(4) . .
O3 C15 C14 122.5(4) . .
O3 C15 C10 118.3(4) . .
C14 C15 C10 119.2(4) . .
N8 C16 C17 115.4(4) . .
N8 C16 H16A 108.4 . .
C17 C16 H16A 108.4 . .
N8 C16 H16B 108.4 . .
C17 C16 H16B 108.4 . .
H16A C16 H16B 107.5 . .
C16 C17 C18 114.6(4) . .
C16 C17 H17A 108.6 . .
C18 C17 H17A 108.6 . .
C16 C17 H17B 108.6 . .
C18 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C2 C19 H19A 109.5 . .
C2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C23 109.2(5) . .
C21 C20 C22 107.6(5) . .
C23 C20 C22 108.4(5) . .
C21 C20 C4 112.2(4) . .
C23 C20 C4 111.0(4) . .
C22 C20 C4 108.2(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C26 C24 C27 108.3(5) . .
C26 C24 C12 110.5(4) . .
C27 C24 C12 112.9(4) . .
C26 C24 C25 108.8(4) . .
C27 C24 C25 108.0(5) . .
C12 C24 C25 108.2(4) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C14 C28 H28A 109.5 . .
C14 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C14 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N1 C29 C30 178.7(7) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U O1 1.798(3) 2_755
U O1 1.798(3) .
U O3 2.255(3) .
U O3 2.255(3) 2_755
U O2 2.258(3) .
U O2 2.258(3) 2_755
O2 C1 1.333(5) .
O3 C15 1.334(5) .
C1 C6 1.403(6) .
C1 C2 1.404(6) .
C2 C3 1.388(6) .
C2 C19 1.507(6) .
C3 C4 1.401(6) .
C3 H3 0.9500 .
C4 C5 1.391(6) .
C4 C20 1.539(6) .
C5 C6 1.388(6) .
C5 H5 0.9500 .
C6 C7 1.509(6) .
C7 N8 1.513(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
N8 C9 1.507(5) .
N8 C16 1.513(5) .
N8 H8 0.87(5) .
C9 C10 1.498(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.390(6) .
C10 C15 1.413(6) .
C11 C12 1.392(6) .
C11 H11 0.9500 .
C12 C13 1.406(6) .
C12 C24 1.535(6) .
C13 C14 1.402(6) .
C13 H13 0.9500 .
C14 C15 1.404(6) .
C14 C28 1.514(6) .
C16 C17 1.517(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.528(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.514(7) .
C20 C23 1.515(8) .
C20 C22 1.530(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C26 1.519(7) .
C24 C27 1.524(7) .
C24 C25 1.542(7) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N1 C29 1.130(8) .
C29 C30 1.453(9) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
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
N8 H8 O2 0.87(5) 2.09(5) 2.796(5) 138(4)
N8 H8 O3 0.87(5) 2.35(5) 2.956(5) 127(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 U O2 C1 66.1(13) 2_755
O1 U O2 C1 -113.9(13) .
O3 U O2 C1 156.1(13) .
O3 U O2 C1 -23.9(13) 2_755
O2 U O2 C1 165(100) 2_755
O1 U O3 C15 -177.3(9) 2_755
O1 U O3 C15 2.7(9) .
O3 U O3 C15 -158(100) 2_755
O2 U O3 C15 92.8(9) .
O2 U O3 C15 -87.2(9) 2_755
U O2 C1 C6 -124.0(11) .
U O2 C1 C2 58.3(14) .
O2 C1 C2 C3 178.9(4) .
C6 C1 C2 C3 1.1(6) .
O2 C1 C2 C19 1.5(6) .
C6 C1 C2 C19 -176.3(4) .
C1 C2 C3 C4 -1.8(7) .
C19 C2 C3 C4 175.5(4) .
C2 C3 C4 C5 1.4(7) .
C2 C3 C4 C20 -178.9(4) .
C3 C4 C5 C6 -0.3(6) .
C20 C4 C5 C6 -180.0(4) .
C4 C5 C6 C1 -0.3(6) .
C4 C5 C6 C7 -178.6(4) .
O2 C1 C6 C5 -177.9(4) .
C2 C1 C6 C5 -0.1(6) .
O2 C1 C6 C7 0.4(6) .
C2 C1 C6 C7 178.2(4) .
C5 C6 C7 N8 122.0(4) .
C1 C6 C7 N8 -56.3(5) .
C6 C7 N8 C9 169.0(3) .
C6 C7 N8 C16 -63.2(5) .
C7 N8 C9 C10 -164.9(3) .
C16 N8 C9 C10 68.3(4) .
N8 C9 C10 C11 -112.2(5) .
N8 C9 C10 C15 64.1(5) .
C15 C10 C11 C12 -0.1(7) .
C9 C10 C11 C12 176.1(4) .
C10 C11 C12 C13 0.5(7) .
C10 C11 C12 C24 -177.3(4) .
C11 C12 C13 C14 -1.2(7) .
C24 C12 C13 C14 176.5(4) .
C12 C13 C14 C15 1.5(7) .
C12 C13 C14 C28 -175.4(5) .
U O3 C15 C14 46.6(11) .
U O3 C15 C10 -132.8(7) .
C13 C14 C15 O3 179.6(4) .
C28 C14 C15 O3 -3.5(7) .
C13 C14 C15 C10 -1.1(7) .
C28 C14 C15 C10 175.8(4) .
C11 C10 C15 O3 179.8(4) .
C9 C10 C15 O3 3.5(6) .
C11 C10 C15 C14 0.4(7) .
C9 C10 C15 C14 -176.0(4) .
C9 N8 C16 C17 -85.2(5) .
C7 N8 C16 C17 148.8(4) .
N8 C16 C17 C18 -55.4(6) .
C5 C4 C20 C21 -31.3(6) .
C3 C4 C20 C21 149.0(5) .
C5 C4 C20 C23 -153.8(5) .
C3 C4 C20 C23 26.5(7) .
C5 C4 C20 C22 87.3(6) .
C3 C4 C20 C22 -92.3(6) .
C11 C12 C24 C26 -57.9(6) .
C13 C12 C24 C26 124.5(5) .
C11 C12 C24 C27 -179.4(5) .
C13 C12 C24 C27 3.0(7) .
C11 C12 C24 C25 61.2(6) .
C13 C12 C24 C25 -116.5(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139041529
