#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:20:24 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301776 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512876.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_1512876
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         'C56 H84 N2 O6 U'
_chemical_formula_sum            'C56 H84 N2 O6 U'
_chemical_formula_weight         1119.28
_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                103.444(2)
_cell_angle_beta                 98.870(2)
_cell_angle_gamma                94.052(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4543(3)
_cell_length_b                   11.2111(4)
_cell_length_c                   13.3303(5)
_cell_measurement_reflns_used    6246
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     1349.40(8)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0592
_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       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11597
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.88
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
I/sigma threshold for reflections     =   5.000
Delta(U)/lambda**2                    =   0.000
Highest even order spherical harmonic =       6
Highest odd  order spherical harmonic =       3
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0471
_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+6.6998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                6565
_reflns_number_total             6610
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            2007-3397_RS.txt
_cod_data_source_block           so120a=2'
_cod_database_code               1512876
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
U U 0.5000 0.0000 0.0000 0.02016(7) Uani 1 2 d S . .
O1 O 0.3872(4) -0.0168(3) 0.0935(3) 0.0299(7) Uani 1 1 d . . .
O2 O 0.5964(4) 0.1875(3) 0.1003(3) 0.0289(7) Uani 1 1 d . . .
O3 O 0.6822(3) -0.0710(3) 0.0925(3) 0.0307(8) Uani 1 1 d . . .
C1 C 0.6202(5) 0.2891(4) 0.1792(4) 0.0232(9) Uani 1 1 d . . .
C2 C 0.5089(5) 0.3457(4) 0.2223(4) 0.0254(9) Uani 1 1 d . . .
C3 C 0.5435(5) 0.4519(4) 0.3046(4) 0.0261(10) Uani 1 1 d . . .
H3 H 0.4673 0.4909 0.3329 0.031 Uiso 1 1 calc R . .
C4 C 0.6843(5) 0.5028(4) 0.3467(4) 0.0244(9) Uani 1 1 d . . .
C5 C 0.7934(5) 0.4430(4) 0.3040(4) 0.0267(10) Uani 1 1 d . . .
H5 H 0.8909 0.4745 0.3324 0.032 Uiso 1 1 calc R . .
C6 C 0.7635(5) 0.3386(4) 0.2212(4) 0.0262(10) Uani 1 1 d . . .
C7 C 0.8799(5) 0.2720(4) 0.1754(4) 0.0284(10) Uani 1 1 d . . .
H7A H 0.9750 0.3188 0.2083 0.034 Uiso 1 1 calc R . .
H7B H 0.8664 0.2666 0.0992 0.034 Uiso 1 1 calc R . .
N8 N 0.8765(4) 0.1438(4) 0.1933(3) 0.0239(8) Uani 1 1 d . . .
H8 H 0.788(6) 0.108(5) 0.174(4) 0.029 Uiso 1 1 d . . .
C9 C 0.9517(5) 0.0619(4) 0.1171(4) 0.0282(10) Uani 1 1 d . . .
H9A H 1.0554 0.0926 0.1315 0.034 Uiso 1 1 calc R . .
H9B H 0.9118 0.0663 0.0450 0.034 Uiso 1 1 calc R . .
C10 C 0.9351(5) -0.0705(4) 0.1239(4) 0.0234(9) Uani 1 1 d . . .
C11 C 1.0572(5) -0.1298(4) 0.1472(4) 0.0260(10) Uani 1 1 d . . .
H11 H 1.1504 -0.0863 0.1582 0.031 Uiso 1 1 calc R . .
C12 C 1.0432(5) -0.2519(5) 0.1543(4) 0.0282(10) Uani 1 1 d . A .
C13 C 0.9047(5) -0.3116(4) 0.1371(4) 0.0294(10) Uani 1 1 d . . .
H13 H 0.8936 -0.3951 0.1411 0.035 Uiso 1 1 calc R . .
C14 C 0.7813(5) -0.2552(4) 0.1142(4) 0.0261(10) Uani 1 1 d . . .
C15 C 0.7961(5) -0.1317(4) 0.1076(4) 0.0247(9) Uani 1 1 d . . .
C16 C 0.9308(6) 0.1456(5) 0.3067(4) 0.0325(11) Uani 1 1 d . . .
H16A H 1.0302 0.1223 0.3128 0.039 Uiso 1 1 calc R . .
H16B H 0.9352 0.2312 0.3495 0.039 Uiso 1 1 calc R . .
C17 C 0.8433(8) 0.0632(7) 0.3513(5) 0.0534(17) Uani 1 1 d . . .
H17A H 0.8948 0.0621 0.4216 0.064 Uiso 1 1 calc R . .
H17B H 0.8334 -0.0218 0.3064 0.064 Uiso 1 1 calc R . .
C18 C 0.6929(10) 0.1020(10) 0.3609(7) 0.083(3) Uani 1 1 d . . .
H18A H 0.7028 0.1890 0.4016 0.099 Uiso 1 1 calc R . .
H18B H 0.6391 0.0973 0.2900 0.099 Uiso 1 1 calc R . .
C19 C 0.6085(13) 0.0251(11) 0.4123(11) 0.120(4) Uani 1 1 d . . .
H19A H 0.6023 -0.0618 0.3747 0.180 Uiso 1 1 calc R . .
H19B H 0.5114 0.0506 0.4112 0.180 Uiso 1 1 calc R . .
H19C H 0.6561 0.0357 0.4850 0.180 Uiso 1 1 calc R . .
C20 C 0.3555(5) 0.2892(5) 0.1828(5) 0.0375(13) Uani 1 1 d . . .
H20A H 0.3458 0.2048 0.1914 0.056 Uiso 1 1 calc R . .
H20B H 0.3291 0.2878 0.1085 0.056 Uiso 1 1 calc R . .
H20C H 0.2917 0.3383 0.2228 0.056 Uiso 1 1 calc R . .
C21 C 0.7227(6) 0.6151(4) 0.4416(4) 0.0303(11) Uani 1 1 d . . .
C22 C 0.5899(6) 0.6739(5) 0.4731(5) 0.0420(14) Uani 1 1 d . . .
H22A H 0.5409 0.7042 0.4151 0.063 Uiso 1 1 calc R . .
H22B H 0.6196 0.7430 0.5350 0.063 Uiso 1 1 calc R . .
H22C H 0.5241 0.6123 0.4892 0.063 Uiso 1 1 calc R . .
C23 C 0.8249(8) 0.7131(6) 0.4178(5) 0.0555(18) Uani 1 1 d . . .
H23A H 0.7794 0.7378 0.3557 0.083 Uiso 1 1 calc R . .
H23B H 0.9148 0.6789 0.4046 0.083 Uiso 1 1 calc R . .
H23C H 0.8459 0.7852 0.4778 0.083 Uiso 1 1 calc R . .
C24 C 0.7979(6) 0.5720(6) 0.5355(4) 0.0395(13) Uani 1 1 d . . .
H24A H 0.8169 0.6413 0.5979 0.059 Uiso 1 1 calc R . .
H24B H 0.8891 0.5420 0.5204 0.059 Uiso 1 1 calc R . .
H24C H 0.7356 0.5053 0.5481 0.059 Uiso 1 1 calc R . .
C29 C 0.6339(5) -0.3229(5) 0.1022(5) 0.0402(13) Uani 1 1 d . . .
H29A H 0.6435 -0.4069 0.1101 0.060 Uiso 1 1 calc R . .
H29B H 0.5791 -0.3267 0.0326 0.060 Uiso 1 1 calc R . .
H29C H 0.5832 -0.2793 0.1561 0.060 Uiso 1 1 calc R . .
C25 C 1.1779(5) -0.3169(5) 0.1804(5) 0.0366(12) Uani 1 1 d . . .
C26A C 1.2885(18) -0.2303(13) 0.2632(14) 0.055(4) Uiso 0.54(2) 1 d P A 1
H26A H 1.2477 -0.2034 0.3269 0.083 Uiso 0.54(2) 1 calc PR A 1
H26B H 1.3167 -0.1582 0.2379 0.083 Uiso 0.54(2) 1 calc PR A 1
H26C H 1.3733 -0.2727 0.2787 0.083 Uiso 0.54(2) 1 calc PR A 1
C27A C 1.1387(14) -0.4345(13) 0.2109(13) 0.052(4) Uiso 0.54(2) 1 d P A 1
H27A H 1.2267 -0.4696 0.2331 0.078 Uiso 0.54(2) 1 calc PR A 1
H27B H 1.0792 -0.4936 0.1507 0.078 Uiso 0.54(2) 1 calc PR A 1
H27C H 1.0846 -0.4167 0.2688 0.078 Uiso 0.54(2) 1 calc PR A 1
C28A C 1.2428(13) -0.3561(12) 0.0762(8) 0.037(3) Uiso 0.54(2) 1 d P A 1
H28A H 1.3269 -0.4002 0.0894 0.055 Uiso 0.54(2) 1 calc PR A 1
H28B H 1.2717 -0.2823 0.0536 0.055 Uiso 0.54(2) 1 calc PR A 1
H28C H 1.1697 -0.4102 0.0211 0.055 Uiso 0.54(2) 1 calc PR A 1
C26B C 1.3157(17) -0.2257(14) 0.2329(14) 0.041(4) Uiso 0.46(2) 1 d P A 2
H26D H 1.3412 -0.1781 0.1839 0.061 Uiso 0.46(2) 1 calc PR A 2
H26E H 1.3954 -0.2723 0.2513 0.061 Uiso 0.46(2) 1 calc PR A 2
H26F H 1.2970 -0.1693 0.2964 0.061 Uiso 0.46(2) 1 calc PR A 2
C27B C 1.1550(14) -0.3913(13) 0.2642(12) 0.037(4) Uiso 0.46(2) 1 d P A 2
H27D H 1.1375 -0.3347 0.3280 0.055 Uiso 0.46(2) 1 calc PR A 2
H27E H 1.2413 -0.4316 0.2808 0.055 Uiso 0.46(2) 1 calc PR A 2
H27F H 1.0719 -0.4540 0.2361 0.055 Uiso 0.46(2) 1 calc PR A 2
C28B C 1.214(2) -0.403(2) 0.0877(14) 0.062(5) Uiso 0.46(2) 1 d P A 2
H28D H 1.3024 -0.4391 0.1090 0.092 Uiso 0.46(2) 1 calc PR A 2
H28E H 1.2299 -0.3584 0.0347 0.092 Uiso 0.46(2) 1 calc PR A 2
H28F H 1.1351 -0.4693 0.0584 0.092 Uiso 0.46(2) 1 calc PR A 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
O1 U O1 180.00(19) . 2_655
O1 U O2 89.49(14) . 2_655
O1 U O2 90.51(14) 2_655 2_655
O1 U O2 90.51(14) . .
O1 U O2 89.49(14) 2_655 .
O2 U O2 180.0(2) 2_655 .
O1 U O3 90.43(15) . .
O1 U O3 89.57(15) 2_655 .
O2 U O3 95.17(12) 2_655 .
O2 U O3 84.83(12) . .
O1 U O3 89.57(15) . 2_655
O1 U O3 90.43(15) 2_655 2_655
O2 U O3 84.83(12) 2_655 2_655
O2 U O3 95.17(12) . 2_655
O3 U O3 180.00(15) . 2_655
C1 O2 U 160.2(3) . .
C15 O3 U 156.8(3) . .
O2 C1 C2 122.7(4) . .
O2 C1 C6 118.1(4) . .
C2 C1 C6 119.2(4) . .
C1 C2 C3 118.9(4) . .
C1 C2 C20 119.8(4) . .
C3 C2 C20 121.2(4) . .
C4 C3 C2 122.8(4) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C4 C5 117.2(4) . .
C3 C4 C21 122.7(4) . .
C5 C4 C21 119.9(4) . .
C6 C5 C4 121.8(4) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C1 120.1(4) . .
C5 C6 C7 122.4(4) . .
C1 C6 C7 117.5(4) . .
C6 C7 N8 110.5(4) . .
C6 C7 H7A 109.5 . .
N8 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
N8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C9 N8 C7 110.7(4) . .
C9 N8 C16 113.7(4) . .
C7 N8 C16 112.1(4) . .
C9 N8 H8 101(4) . .
C7 N8 H8 108(4) . .
C16 N8 H8 110(4) . .
N8 C9 C10 112.2(4) . .
N8 C9 H9A 109.2 . .
C10 C9 H9A 109.2 . .
N8 C9 H9B 109.2 . .
C10 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C15 C10 C11 121.2(4) . .
C15 C10 C9 118.7(4) . .
C11 C10 C9 120.1(4) . .
C12 C11 C10 120.7(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C13 C12 C11 117.4(4) . .
C13 C12 C25 122.0(4) . .
C11 C12 C25 120.5(4) . .
C12 C13 C14 123.3(4) . .
C12 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C13 C14 C15 119.0(4) . .
C13 C14 C29 120.7(4) . .
C15 C14 C29 120.2(4) . .
O3 C15 C10 119.9(4) . .
O3 C15 C14 121.6(4) . .
C10 C15 C14 118.4(4) . .
C17 C16 N8 115.3(4) . .
C17 C16 H16A 108.4 . .
N8 C16 H16A 108.4 . .
C17 C16 H16B 108.4 . .
N8 C16 H16B 108.4 . .
H16A C16 H16B 107.5 . .
C16 C17 C18 113.3(6) . .
C16 C17 H17A 108.9 . .
C18 C17 H17A 108.9 . .
C16 C17 H17B 108.9 . .
C18 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C19 C18 C17 113.6(8) . .
C19 C18 H18A 108.8 . .
C17 C18 H18A 108.8 . .
C19 C18 H18B 108.8 . .
C17 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C2 C20 H20A 109.5 . .
C2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C23 108.7(5) . .
C22 C21 C24 107.6(5) . .
C23 C21 C24 109.1(5) . .
C22 C21 C4 112.6(4) . .
C23 C21 C4 110.2(4) . .
C24 C21 C4 108.5(4) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C14 C29 H29A 109.5 . .
C14 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C14 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26A C25 C27A 112.1(9) . .
C28B C25 C12 113.5(8) . .
C26A C25 C12 110.4(7) . .
C27A C25 C12 111.3(6) . .
C28B C25 C26B 107.1(10) . .
C12 C25 C26B 113.5(7) . .
C28B C25 C27B 108.2(10) . .
C12 C25 C27B 110.0(6) . .
C26B C25 C27B 104.0(8) . .
C26A C25 C28A 109.2(8) . .
C27A C25 C28A 106.3(8) . .
C12 C25 C28A 107.4(6) . .
C25 C26A H26A 109.5 . .
C25 C26A H26B 109.5 . .
C25 C26A H26C 109.5 . .
C25 C27A H27A 109.5 . .
C25 C27A H27B 109.5 . .
C25 C27A H27C 109.5 . .
C25 C28A H28A 109.5 . .
C25 C28A H28B 109.5 . .
C25 C28A H28C 109.5 . .
C25 C26B H26D 109.5 . .
C25 C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C25 C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C25 C27B H27D 109.5 . .
C25 C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C25 C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C25 C28B H28D 109.5 . .
C25 C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C25 C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 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 1.793(3) .
U O1 1.793(3) 2_655
U O2 2.255(3) 2_655
U O2 2.255(3) .
U O3 2.262(3) .
U O3 2.262(3) 2_655
O2 C1 1.337(5) .
O3 C15 1.327(5) .
C1 C2 1.397(6) .
C1 C6 1.404(6) .
C2 C3 1.399(6) .
C2 C20 1.503(6) .
C3 C4 1.388(6) .
C3 H3 0.9500 .
C4 C5 1.393(7) .
C4 C21 1.540(6) .
C5 C6 1.388(6) .
C5 H5 0.9500 .
C6 C7 1.501(7) .
C7 N8 1.510(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
N8 C9 1.504(6) .
N8 C16 1.514(6) .
N8 H8 0.87(5) .
C9 C10 1.507(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C15 1.400(6) .
C10 C11 1.402(6) .
C11 C12 1.393(7) .
C11 H11 0.9500 .
C12 C13 1.388(7) .
C12 C25 1.544(7) .
C13 C14 1.392(6) .
C13 H13 0.9500 .
C14 C15 1.407(6) .
C14 C29 1.507(7) .
C16 C17 1.481(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.531(11) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.481(13) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.529(7) .
C21 C23 1.533(8) .
C21 C24 1.536(7) .
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 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C25 C28B 1.485(18) .
C25 C26A 1.502(15) .
C25 C27A 1.506(14) .
C25 C26B 1.558(15) .
C25 C27B 1.574(14) .
C25 C28A 1.586(12) .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 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) 2.26(5) 2.870(5) 127(4)
N8 H8 O3 0.87(5) 2.14(5) 2.843(5) 137(5)
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 -2.9(9) .
O1 U O2 C1 177.1(9) 2_655
O2 U O2 C1 53(100) 2_655
O3 U O2 C1 -93.3(9) .
O3 U O2 C1 86.7(9) 2_655
O1 U O3 C15 144.0(8) .
O1 U O3 C15 -36.0(8) 2_655
O2 U O3 C15 54.5(8) 2_655
O2 U O3 C15 -125.5(8) .
O3 U O3 C15 164(100) 2_655
U O2 C1 C2 -40.4(11) .
U O2 C1 C6 138.3(7) .
O2 C1 C2 C3 -179.9(4) .
C6 C1 C2 C3 1.4(7) .
O2 C1 C2 C20 2.5(7) .
C6 C1 C2 C20 -176.1(5) .
C1 C2 C3 C4 -1.0(7) .
C20 C2 C3 C4 176.5(5) .
C2 C3 C4 C5 -0.5(7) .
C2 C3 C4 C21 -176.2(5) .
C3 C4 C5 C6 1.6(7) .
C21 C4 C5 C6 177.4(5) .
C4 C5 C6 C1 -1.2(7) .
C4 C5 C6 C7 -179.1(4) .
O2 C1 C6 C5 -179.1(4) .
C2 C1 C6 C5 -0.4(7) .
O2 C1 C6 C7 -1.1(7) .
C2 C1 C6 C7 177.6(4) .
C5 C6 C7 N8 115.1(5) .
C1 C6 C7 N8 -62.8(6) .
C6 C7 N8 C9 159.3(4) .
C6 C7 N8 C16 -72.6(5) .
C7 N8 C9 C10 -173.1(4) .
C16 N8 C9 C10 59.7(5) .
N8 C9 C10 C15 58.0(6) .
N8 C9 C10 C11 -121.4(5) .
C15 C10 C11 C12 0.2(7) .
C9 C10 C11 C12 179.6(4) .
C10 C11 C12 C13 0.3(7) .
C10 C11 C12 C25 -179.8(5) .
C11 C12 C13 C14 -0.5(8) .
C25 C12 C13 C14 179.5(5) .
C12 C13 C14 C15 0.2(8) .
C12 C13 C14 C29 -176.6(5) .
U O3 C15 C10 93.2(8) .
U O3 C15 C14 -90.9(9) .
C11 C10 C15 O3 175.5(4) .
C9 C10 C15 O3 -3.9(7) .
C11 C10 C15 C14 -0.5(7) .
C9 C10 C15 C14 -179.9(4) .
C13 C14 C15 O3 -175.7(4) .
C29 C14 C15 O3 1.2(7) .
C13 C14 C15 C10 0.3(7) .
C29 C14 C15 C10 177.1(5) .
C9 N8 C16 C17 -98.0(6) .
C7 N8 C16 C17 135.5(5) .
N8 C16 C17 C18 -66.6(7) .
C16 C17 C18 C19 -176.0(8) .
C3 C4 C21 C22 -8.2(7) .
C5 C4 C21 C22 176.1(5) .
C3 C4 C21 C23 -129.8(6) .
C5 C4 C21 C23 54.6(6) .
C3 C4 C21 C24 110.8(5) .
C5 C4 C21 C24 -64.9(6) .
C13 C12 C25 C28B 77.0(12) .
C11 C12 C25 C28B -103.0(12) .
C13 C12 C25 C26A -139.7(9) .
C11 C12 C25 C26A 40.4(10) .
C13 C12 C25 C27A -14.5(10) .
C11 C12 C25 C27A 165.6(8) .
C13 C12 C25 C26B -160.5(9) .
C11 C12 C25 C26B 19.6(10) .
C13 C12 C25 C27B -44.4(9) .
C11 C12 C25 C27B 135.6(8) .
C13 C12 C25 C28A 101.4(7) .
C11 C12 C25 C28A -78.6(8) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139041530
