#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:20:24 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301776 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512873.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_1512873
loop_
_publ_author_name
'Harri Sopo'
'Ari Väisänen'
'Reijo Sillanpää'
_publ_section_title
;
 Uranyl ion complexes with long chain aminoalcoholbis(phenolate)
 [O,N,O,O′] donor ligands
;
_journal_issue                   1
_journal_name_full               Polyhedron
_journal_page_first              184
_journal_page_last               196
_journal_paper_doi               10.1016/j.poly.2006.08.006
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C58 H88 N2 O4 U, 2(C2 H3 N)'
_chemical_formula_sum            'C62 H94 N4 O8 U'
_chemical_formula_weight         1261.44
_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                109.058(2)
_cell_angle_beta                 99.946(2)
_cell_angle_gamma                104.502(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4243(3)
_cell_length_b                   12.9906(3)
_cell_length_c                   14.2802(5)
_cell_measurement_reflns_used    4639
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      0.407
_cell_volume                     1536.70(9)
_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    'SHELXS-97 (Sheldrick, 1997)'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14678
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.5063
_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    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0351
_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)+(0.0156P)²+1.6964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                6630
_reflns_number_total             6728
_reflns_threshold_expression     >2s(I)
_cod_data_source_file            2007-184_RS.txt
_cod_data_source_block           so12b=4
_cod_original_cell_volume        1536.70(8)
_cod_database_code               1512873
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0.336
#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 0.0000 0.0000 0.0000 0.01448(6) Uani 1 2 d S
O1 O -0.1599(3) -0.08479(17) 0.02532(17) 0.0238(5) Uani 1 1 d .
O2 O 0.1495(3) -0.08214(18) 0.07162(16) 0.0219(5) Uani 1 1 d .
O3 O -0.0335(3) -0.14709(16) -0.14851(16) 0.0207(5) Uani 1 1 d .
O4 O 0.0608(4) -0.7042(3) -0.0657(3) 0.0666(10) Uani 1 1 d D
H4 H 0.014(5) -0.786(2) -0.078(4) 0.080 Uiso 1 1 d D
N8 N 0.2174(3) -0.2326(2) -0.0871(2) 0.0169(5) Uani 1 1 d .
H8 H 0.157(4) -0.205(3) -0.061(3) 0.020 Uiso 1 1 d .
N1 N 0.2757(5) -0.5353(3) -0.3423(3) 0.0601(11) Uani 1 1 d .
C1 C 0.2833(4) -0.0752(2) 0.1304(2) 0.0189(7) Uani 1 1 d .
C2 C 0.3084(4) -0.0462(3) 0.2367(2) 0.0227(7) Uani 1 1 d .
C3 C 0.4452(4) -0.0441(3) 0.2937(2) 0.0232(7) Uani 1 1 d .
H3 H 0.4614 -0.0236 0.3659 0.028 Uiso 1 1 calc R
C4 C 0.5596(4) -0.0706(2) 0.2505(2) 0.0195(7) Uani 1 1 d .
C5 C 0.5323(4) -0.0996(2) 0.1441(2) 0.0196(7) Uani 1 1 d .
H5 H 0.6080 -0.1177 0.1119 0.024 Uiso 1 1 calc R
C6 C 0.3970(4) -0.1024(2) 0.0845(2) 0.0173(6) Uani 1 1 d .
C7 C 0.3676(4) -0.1365(2) -0.0307(2) 0.0186(7) Uani 1 1 d .
H7A H 0.3659 -0.0689 -0.0480 0.022 Uiso 1 1 calc R
H7B H 0.4511 -0.1622 -0.0529 0.022 Uiso 1 1 calc R
C9 C 0.1740(4) -0.2592(3) -0.2011(2) 0.0195(7) Uani 1 1 d .
H9A H 0.2042 -0.1867 -0.2127 0.023 Uiso 1 1 calc R
H9B H 0.2288 -0.3093 -0.2355 0.023 Uiso 1 1 calc R
C10 C 0.0051(4) -0.3186(2) -0.2465(2) 0.0179(6) Uani 1 1 d .
C11 C -0.0534(4) -0.4344(3) -0.3127(2) 0.0230(7) Uani 1 1 d .
H11 H 0.0152 -0.4749 -0.3311 0.028 Uiso 1 1 calc R
C12 C -0.2097(4) -0.4926(3) -0.3529(3) 0.0248(7) Uani 1 1 d .
C13 C -0.3055(4) -0.4291(3) -0.3244(3) 0.0245(7) Uani 1 1 d .
H13 H -0.4127 -0.4668 -0.3516 0.029 Uiso 1 1 calc R
C15 C -0.0941(4) -0.2567(2) -0.2164(2) 0.0175(6) Uani 1 1 d .
C16 C 0.2022(4) -0.3381(2) -0.0624(3) 0.0207(7) Uani 1 1 d .
H16A H 0.1043 -0.3983 -0.1073 0.025 Uiso 1 1 calc R
H16B H 0.1979 -0.3185 0.0099 0.025 Uiso 1 1 calc R
C17 C 0.3302(4) -0.3875(3) -0.0760(3) 0.0264(8) Uani 1 1 d .
H17A H 0.4232 -0.3381 -0.0185 0.032 Uiso 1 1 calc R
H17B H 0.3535 -0.3889 -0.1413 0.032 Uiso 1 1 calc R
C14 C -0.2522(4) -0.3132(3) -0.2579(2) 0.0217(7) Uani 1 1 d .
C18 C 0.2839(4) -0.5101(3) -0.0780(3) 0.0302(8) Uani 1 1 d .
H18A H 0.1927 -0.5590 -0.1371 0.036 Uiso 1 1 calc R
H18B H 0.3675 -0.5417 -0.0898 0.036 Uiso 1 1 calc R
C19 C 0.2489(5) -0.5186(3) 0.0196(3) 0.0392(10) Uani 1 1 d .
H19A H 0.1666 -0.4859 0.0326 0.047 Uiso 1 1 calc R
H19B H 0.3408 -0.4720 0.0787 0.047 Uiso 1 1 calc R
C20 C 0.1998(6) -0.6426(4) 0.0126(4) 0.0491(11) Uani 1 1 d .
H20A H 0.2786 -0.6780 -0.0041 0.059 Uiso 1 1 calc R
H20B H 0.1862 -0.6443 0.0794 0.059 Uiso 1 1 calc R
C21 C 0.1850(4) -0.0217(3) 0.2850(3) 0.0351(9) Uani 1 1 d .
H21A H 0.2214 0.0016 0.3598 0.053 Uiso 1 1 calc R
H21B H 0.0949 -0.0913 0.2567 0.053 Uiso 1 1 calc R
H21C H 0.1580 0.0406 0.2702 0.053 Uiso 1 1 calc R
C22 C 0.7103(4) -0.0684(3) 0.3135(2) 0.0228(7) Uani 1 1 d .
C23 C 0.7345(5) -0.1849(3) 0.2685(3) 0.0364(9) Uani 1 1 d .
H23A H 0.6437 -0.2468 0.2613 0.055 Uiso 1 1 calc R
H23B H 0.8234 -0.1862 0.3147 0.055 Uiso 1 1 calc R
H23C H 0.7518 -0.1962 0.2006 0.055 Uiso 1 1 calc R
C24 C 0.8423(4) 0.0261(3) 0.3105(3) 0.0302(8) Uani 1 1 d .
H24A H 0.9378 0.0322 0.3554 0.045 Uiso 1 1 calc R
H24B H 0.8236 0.1000 0.3345 0.045 Uiso 1 1 calc R
H24C H 0.8500 0.0067 0.2396 0.045 Uiso 1 1 calc R
C25 C 0.7145(4) -0.0422(3) 0.4262(3) 0.0336(9) Uani 1 1 d .
H25A H 0.8129 -0.0406 0.4639 0.050 Uiso 1 1 calc R
H25B H 0.6320 -0.1021 0.4307 0.050 Uiso 1 1 calc R
H25C H 0.7014 0.0330 0.4567 0.050 Uiso 1 1 calc R
C26 C -0.2683(4) -0.6225(3) -0.4206(3) 0.0333(9) Uani 1 1 d .
C27 C -0.2134(7) -0.6864(4) -0.3572(4) 0.0766(18) Uani 1 1 d .
H27A H -0.2605 -0.7698 -0.3965 0.115 Uiso 1 1 calc R
H27B H -0.2422 -0.6649 -0.2926 0.115 Uiso 1 1 calc R
H27C H -0.1021 -0.6658 -0.3419 0.115 Uiso 1 1 calc R
C28 C -0.2032(6) -0.6439(4) -0.5142(4) 0.0604(14) Uani 1 1 d .
H28A H -0.2323 -0.7271 -0.5534 0.091 Uiso 1 1 calc R
H28B H -0.0917 -0.6101 -0.4903 0.091 Uiso 1 1 calc R
H28C H -0.2442 -0.6081 -0.5584 0.091 Uiso 1 1 calc R
C29 C -0.4400(5) -0.6701(3) -0.4629(4) 0.0597(14) Uani 1 1 d .
H29A H -0.4865 -0.6608 -0.4057 0.090 Uiso 1 1 calc R
H29B H -0.4711 -0.7522 -0.5071 0.090 Uiso 1 1 calc R
H29C H -0.4736 -0.6282 -0.5035 0.090 Uiso 1 1 calc R
C30 C -0.3628(4) -0.2509(3) -0.2279(3) 0.0311(8) Uani 1 1 d .
H30A H -0.4671 -0.3012 -0.2679 0.047 Uiso 1 1 calc R
H30B H -0.3397 -0.1806 -0.2422 0.047 Uiso 1 1 calc R
H30C H -0.3534 -0.2305 -0.1542 0.047 Uiso 1 1 calc R
C31 C 0.2252(5) -0.6171(4) -0.4154(3) 0.0410(10) Uani 1 1 d .
C32 C 0.1601(5) -0.7207(3) -0.5087(3) 0.0451(10) Uani 1 1 d .
H32A H 0.1377 -0.6998 -0.5683 0.068 Uiso 1 1 calc R
H32B H 0.0656 -0.7695 -0.5044 0.068 Uiso 1 1 calc R
H32C H 0.2329 -0.7630 -0.5166 0.068 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 180.00(18) . 2
O1 U O3 90.89(9) . .
O1 U O3 89.11(9) 2 .
O1 U O3 89.11(9) . 2
O1 U O3 90.89(9) 2 2
O3 U O3 180.00(13) . 2
O1 U O2 88.87(9) . .
O1 U O2 91.13(9) 2 .
O3 U O2 84.54(8) . .
O3 U O2 95.46(8) 2 .
O1 U O2 91.13(9) . 2
O1 U O2 88.87(9) 2 2
O3 U O2 95.46(8) . 2
O3 U O2 84.54(8) 2 2
O2 U O2 180.00(10) . 2
C1 O2 U 150.89(19) . .
C15 O3 U 154.4(2) . .
C20 O4 H4 117(3) . .
C16 N8 C9 113.4(2) . .
C16 N8 C7 114.7(2) . .
C9 N8 C7 112.3(2) . .
C16 N8 H8 104(2) . .
C9 N8 H8 109(2) . .
C7 N8 H8 102(2) . .
O2 C1 C2 120.8(3) . .
O2 C1 C6 120.3(3) . .
C2 C1 C6 118.9(3) . .
C3 C2 C1 119.0(3) . .
C3 C2 C21 122.0(3) . .
C1 C2 C21 119.0(3) . .
C2 C3 C4 123.3(3) . .
C2 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C3 C4 C5 116.8(3) . .
C3 C4 C22 123.3(3) . .
C5 C4 C22 119.9(3) . .
C6 C5 C4 121.5(3) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C1 120.4(3) . .
C5 C6 C7 120.9(3) . .
C1 C6 C7 118.7(3) . .
N8 C7 C6 110.5(2) . .
N8 C7 H7A 109.5 . .
C6 C7 H7A 109.5 . .
N8 C7 H7B 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C10 C9 N8 110.2(2) . .
C10 C9 H9A 109.6 . .
N8 C9 H9A 109.6 . .
C10 C9 H9B 109.6 . .
N8 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C11 C10 C15 120.3(3) . .
C11 C10 C9 120.8(3) . .
C15 C10 C9 118.8(3) . .
C10 C11 C12 121.9(3) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C11 C12 C13 116.9(3) . .
C11 C12 C26 119.7(3) . .
C13 C12 C26 123.4(3) . .
C12 C13 C14 123.3(3) . .
C12 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
O3 C15 C14 122.8(3) . .
O3 C15 C10 118.6(3) . .
C14 C15 C10 118.6(3) . .
N8 C16 C17 114.4(3) . .
N8 C16 H16A 108.7 . .
C17 C16 H16A 108.7 . .
N8 C16 H16B 108.7 . .
C17 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C16 C17 C18 110.1(3) . .
C16 C17 H17A 109.6 . .
C18 C17 H17A 109.6 . .
C16 C17 H17B 109.6 . .
C18 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
C13 C14 C15 119.0(3) . .
C13 C14 C30 120.4(3) . .
C15 C14 C30 120.6(3) . .
C19 C18 C17 114.5(3) . .
C19 C18 H18A 108.6 . .
C17 C18 H18A 108.6 . .
C19 C18 H18B 108.6 . .
C17 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
C18 C19 C20 112.3(3) . .
C18 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
C18 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
O4 C20 C19 107.8(3) . .
O4 C20 H20A 110.1 . .
C19 C20 H20A 110.1 . .
O4 C20 H20B 110.1 . .
C19 C20 H20B 110.1 . .
H20A C20 H20B 108.5 . .
C2 C21 H21A 109.5 . .
C2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C25 C22 C23 108.4(3) . .
C25 C22 C24 107.6(3) . .
C23 C22 C24 109.2(3) . .
C25 C22 C4 112.1(3) . .
C23 C22 C4 110.2(3) . .
C24 C22 C4 109.2(3) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C29 C26 C27 110.4(4) . .
C29 C26 C28 106.6(4) . .
C27 C26 C28 108.8(4) . .
C29 C26 C12 112.6(3) . .
C27 C26 C12 108.7(3) . .
C28 C26 C12 109.6(3) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C14 C30 H30A 109.5 . .
C14 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C14 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N1 C31 C32 179.5(5) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 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(2) .
U O1 1.798(2) 2
U O3 2.2513(19) .
U O3 2.2513(19) 2
U O2 2.266(2) .
U O2 2.266(2) 2
O2 C1 1.353(4) .
O3 C15 1.339(3) .
O4 C20 1.412(6) .
O4 H4 0.982(19) .
N8 C16 1.503(4) .
N8 C9 1.506(4) .
N8 C7 1.509(4) .
N8 H8 0.83(3) .
N1 C31 1.139(5) .
C1 C2 1.401(4) .
C1 C6 1.408(4) .
C2 C3 1.389(5) .
C2 C21 1.500(5) .
C3 C4 1.393(4) .
C3 H3 0.9500 .
C4 C5 1.400(4) .
C4 C22 1.533(5) .
C5 C6 1.390(5) .
C5 H5 0.9500 .
C6 C7 1.511(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C10 1.500(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.391(4) .
C10 C15 1.413(4) .
C11 C12 1.392(5) .
C11 H11 0.9500 .
C12 C13 1.393(5) .
C12 C26 1.540(4) .
C13 C14 1.395(4) .
C13 H13 0.9500 .
C15 C14 1.404(4) .
C16 C17 1.514(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.532(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C14 C30 1.508(4) .
C18 C19 1.518(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.525(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C25 1.524(5) .
C22 C23 1.531(4) .
C22 C24 1.531(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C29 1.511(6) .
C26 C27 1.523(6) .
C26 C28 1.537(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.448(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 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
_geom_hbond_site_symmetry_A
O4 H4 O2 0.982(19) 2.04(3) 2.945(4) 153(4) 2_545
N8 H8 O2 0.83(3) 2.06(3) 2.757(3) 141(3) .
N8 H8 O3 0.83(3) 2.42(4) 2.971(3) 125(3) .
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 -141.5(4) .
O1 U O2 C1 38.5(4) 2
O3 U O2 C1 127.5(4) .
O3 U O2 C1 -52.5(4) 2
O2 U O2 C1 45(100) 2
O1 U O3 C15 -11.5(5) .
O1 U O3 C15 168.5(5) 2
O3 U O3 C15 70(100) 2
O2 U O3 C15 77.3(5) .
O2 U O3 C15 -102.7(5) 2
U O2 C1 C2 89.5(5) .
U O2 C1 C6 -93.4(4) .
O2 C1 C2 C3 177.7(3) .
C6 C1 C2 C3 0.6(5) .
O2 C1 C2 C21 -0.6(5) .
C6 C1 C2 C21 -177.7(3) .
C1 C2 C3 C4 -0.6(5) .
C21 C2 C3 C4 177.6(3) .
C2 C3 C4 C5 0.5(5) .
C2 C3 C4 C22 -179.9(3) .
C3 C4 C5 C6 -0.3(4) .
C22 C4 C5 C6 -180.0(3) .
C4 C5 C6 C1 0.4(4) .
C4 C5 C6 C7 -178.6(3) .
O2 C1 C6 C5 -177.6(3) .
C2 C1 C6 C5 -0.5(4) .
O2 C1 C6 C7 1.4(4) .
C2 C1 C6 C7 178.5(3) .
C16 N8 C7 C6 -55.8(3) .
C9 N8 C7 C6 172.8(2) .
C5 C6 C7 N8 126.6(3) .
C1 C6 C7 N8 -52.3(3) .
C16 N8 C9 C10 69.7(3) .
C7 N8 C9 C10 -158.2(2) .
N8 C9 C10 C11 -110.3(3) .
N8 C9 C10 C15 66.3(3) .
C15 C10 C11 C12 1.1(5) .
C9 C10 C11 C12 177.6(3) .
C10 C11 C12 C13 0.6(5) .
C10 C11 C12 C26 -176.3(3) .
C11 C12 C13 C14 -0.9(5) .
C26 C12 C13 C14 175.9(3) .
U O3 C15 C14 56.1(6) .
U O3 C15 C10 -122.9(4) .
C11 C10 C15 O3 176.7(3) .
C9 C10 C15 O3 0.1(4) .
C11 C10 C15 C14 -2.4(5) .
C9 C10 C15 C14 -179.0(3) .
C9 N8 C16 C17 77.3(3) .
C7 N8 C16 C17 -53.6(4) .
N8 C16 C17 C18 -164.7(3) .
C12 C13 C14 C15 -0.5(5) .
C12 C13 C14 C30 -178.2(3) .
O3 C15 C14 C13 -177.0(3) .
C10 C15 C14 C13 2.1(5) .
O3 C15 C14 C30 0.7(5) .
C10 C15 C14 C30 179.8(3) .
C16 C17 C18 C19 -60.7(4) .
C17 C18 C19 C20 178.6(4) .
C18 C19 C20 O4 -64.4(5) .
C3 C4 C22 C25 3.9(4) .
C5 C4 C22 C25 -176.5(3) .
C3 C4 C22 C23 124.7(3) .
C5 C4 C22 C23 -55.6(4) .
C3 C4 C22 C24 -115.3(3) .
C5 C4 C22 C24 64.3(4) .
C11 C12 C26 C29 -176.5(4) .
C13 C12 C26 C29 6.8(5) .
C11 C12 C26 C27 60.9(5) .
C13 C12 C26 C27 -115.8(4) .
C11 C12 C26 C28 -57.9(5) .
C13 C12 C26 C28 125.4(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139041528
