#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:20:24 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301776 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512878.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_1512878
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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H88 N2 O6 U1'
_chemical_formula_sum            'C60 H88 N2 O6 U'
_chemical_formula_weight         1171.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.1970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9942(2)
_cell_length_b                   25.7977(5)
_cell_length_c                   10.8009(3)
_cell_measurement_reflns_used    17694
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     2756.32(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.063
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20144
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.06
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.603
_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            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+8.0740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                4507
_reflns_number_total             6474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2007-3397_RS.txt
_cod_data_source_block           so117db2=4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512878
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0.210
_exptl_absorpt_rmerge_before     0.0412
_exptl_absorpt_rmerge_after      0.0375
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
U1 U 0.5 0 0.5 0.01733(6) Uani 1 2 d S
O1 O 0.6590(3) 0.02493(12) 0.5726(3) 0.0246(7) Uani 1 1 d .
O2 O 0.4194(3) 0.08296(11) 0.4568(3) 0.0207(7) Uani 1 1 d .
O3 O 0.5674(3) 0.00504(13) 0.3108(3) 0.0235(7) Uani 1 1 d .
N8 N 0.3568(4) 0.08910(14) 0.2049(4) 0.0180(8) Uani 1 1 d .
H8 H 0.399(5) 0.0880(19) 0.266(5) 0.024(16) Uiso 1 1 d .
C1 C 0.2990(4) 0.10469(15) 0.4627(4) 0.0169(9) Uani 1 1 d .
C2 C 0.2723(5) 0.13059(16) 0.5708(4) 0.0188(9) Uani 1 1 d .
C3 C 0.1476(5) 0.15372(16) 0.5715(4) 0.0219(10) Uani 1 1 d .
H3 H 0.1316 0.1713 0.6453 0.026 Uiso 1 1 calc R
C4 C 0.0448(5) 0.15275(16) 0.4712(4) 0.0199(9) Uani 1 1 d .
C5 C 0.0734(4) 0.12710(16) 0.3642(4) 0.0199(9) Uani 1 1 d .
H5 H 0.006 0.1258 0.2927 0.024 Uiso 1 1 calc R
C6 C 0.1968(4) 0.10347(16) 0.3591(4) 0.0181(9) Uani 1 1 d .
C7 C 0.2235(4) 0.07355(17) 0.2444(4) 0.0199(9) Uani 1 1 d .
H7A H 0.2246 0.036 0.263 0.024 Uiso 1 1 calc R
H7B H 0.1496 0.0802 0.1749 0.024 Uiso 1 1 calc R
C9 C 0.4012(4) 0.04913(16) 0.1143(4) 0.0192(9) Uani 1 1 d .
H9A H 0.3706 0.0143 0.1365 0.023 Uiso 1 1 calc R
H9B H 0.3576 0.0572 0.0283 0.023 Uiso 1 1 calc R
C10 C 0.5522(4) 0.04867(16) 0.1178(4) 0.0186(9) Uani 1 1 d .
C11 C 0.6139(4) 0.07041(16) 0.0226(4) 0.0179(9) Uani 1 1 d .
H11 H 0.559 0.085 -0.0478 0.021 Uiso 1 1 calc R
C12 C 0.7524(4) 0.07137(16) 0.0275(4) 0.0181(9) Uani 1 1 d .
C13 C 0.8286(4) 0.04661(16) 0.1313(4) 0.0198(9) Uani 1 1 d .
H13 H 0.9241 0.0457 0.1355 0.024 Uiso 1 1 calc R
C14 C 0.7717(5) 0.02374(17) 0.2266(4) 0.0210(10) Uani 1 1 d .
C15 C 0.6294(5) 0.02540(16) 0.2206(4) 0.0184(9) Uani 1 1 d .
C16 C 0.3554(5) 0.14565(16) 0.1642(4) 0.0202(10) Uani 1 1 d .
H16 H 0.2918 0.1641 0.2127 0.024 Uiso 1 1 calc R
C17 C 0.3014(5) 0.15345(18) 0.0267(4) 0.0264(11) Uani 1 1 d .
H17A H 0.2109 0.1373 0.0072 0.032 Uiso 1 1 calc R
H17B H 0.3625 0.1367 -0.0257 0.032 Uiso 1 1 calc R
C18 C 0.2918(6) 0.2117(2) -0.0018(5) 0.0403(14) Uani 1 1 d .
H18A H 0.2593 0.2169 -0.0919 0.048 Uiso 1 1 calc R
H18B H 0.2255 0.2277 0.0464 0.048 Uiso 1 1 calc R
C19 C 0.4272(6) 0.23783(19) 0.0315(5) 0.0411(15) Uani 1 1 d .
H19A H 0.417 0.2755 0.0156 0.049 Uiso 1 1 calc R
H19B H 0.4912 0.2241 -0.0223 0.049 Uiso 1 1 calc R
C20 C 0.4844(6) 0.22892(19) 0.1686(5) 0.0385(14) Uani 1 1 d .
H20A H 0.426 0.2463 0.2226 0.046 Uiso 1 1 calc R
H20B H 0.5758 0.2445 0.1861 0.046 Uiso 1 1 calc R
C21 C 0.4930(5) 0.17070(17) 0.1997(5) 0.0289(11) Uani 1 1 d .
H21A H 0.5598 0.1539 0.1533 0.035 Uiso 1 1 calc R
H21B H 0.5235 0.1659 0.2903 0.035 Uiso 1 1 calc R
C22 C 0.3817(5) 0.13150(19) 0.6830(5) 0.0293(11) Uani 1 1 d .
H22A H 0.3542 0.1544 0.7472 0.044 Uiso 1 1 calc R
H22B H 0.466 0.1443 0.6576 0.044 Uiso 1 1 calc R
H22C H 0.3957 0.0964 0.7169 0.044 Uiso 1 1 calc R
C23 C -0.0952(5) 0.17675(17) 0.4746(4) 0.0210(10) Uani 1 1 d .
C24 C -0.1333(6) 0.2117(2) 0.3585(5) 0.0349(13) Uani 1 1 d .
H24A H -0.0626 0.2378 0.3553 0.052 Uiso 1 1 calc R
H24B H -0.2195 0.229 0.364 0.052 Uiso 1 1 calc R
H24C H -0.1419 0.1904 0.2826 0.052 Uiso 1 1 calc R
C25 C -0.0984(5) 0.21051(18) 0.5904(5) 0.0296(12) Uani 1 1 d .
H25A H -0.0792 0.1891 0.6657 0.044 Uiso 1 1 calc R
H25B H -0.1881 0.2262 0.5872 0.044 Uiso 1 1 calc R
H25C H -0.0301 0.2379 0.5925 0.044 Uiso 1 1 calc R
C26 C -0.2002(5) 0.1335(2) 0.4734(5) 0.0344(13) Uani 1 1 d .
H26A H -0.2077 0.1148 0.3937 0.052 Uiso 1 1 calc R
H26B H -0.288 0.1486 0.4832 0.052 Uiso 1 1 calc R
H26C H -0.1721 0.1095 0.5424 0.052 Uiso 1 1 calc R
C27 C 0.8244(5) 0.10043(17) -0.0676(4) 0.0223(10) Uani 1 1 d .
C28 C 0.7233(5) 0.1194(2) -0.1791(5) 0.0345(13) Uani 1 1 d .
H28A H 0.6749 0.0896 -0.2203 0.052 Uiso 1 1 calc R
H28B H 0.7721 0.1374 -0.2389 0.052 Uiso 1 1 calc R
H28C H 0.6585 0.1432 -0.1494 0.052 Uiso 1 1 calc R
C29 C 0.8974(5) 0.14787(17) -0.0047(5) 0.0275(11) Uani 1 1 d .
H29A H 0.8311 0.1715 0.0235 0.041 Uiso 1 1 calc R
H29B H 0.946 0.1658 -0.0648 0.041 Uiso 1 1 calc R
H29C H 0.9618 0.1367 0.0673 0.041 Uiso 1 1 calc R
C30 C 0.9289(5) 0.06555(19) -0.1191(5) 0.0347(13) Uani 1 1 d .
H30A H 0.9975 0.0544 -0.0501 0.052 Uiso 1 1 calc R
H30B H 0.9725 0.085 -0.1803 0.052 Uiso 1 1 calc R
H30C H 0.8833 0.0351 -0.1595 0.052 Uiso 1 1 calc R
C31 C 0.8572(4) -0.0014(2) 0.3366(4) 0.0288(10) Uani 1 1 d .
H31A H 0.8394 -0.0388 0.3357 0.043 Uiso 1 1 calc R
H31B H 0.8347 0.0136 0.4145 0.043 Uiso 1 1 calc R
H31C H 0.953 0.0046 0.3312 0.043 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 0 '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 0.006 '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 U1 O1 180.0(2) . 3_656
O1 U1 O3 90.85(13) . .
O1 U1 O3 89.15(13) 3_656 .
O1 U1 O3 89.15(13) . 3_656
O1 U1 O3 90.85(13) 3_656 3_656
O3 U1 O3 180 . 3_656
O1 U1 O2 88.97(12) . 3_656
O1 U1 O2 91.03(12) 3_656 3_656
O3 U1 O2 95.53(11) . 3_656
O3 U1 O2 84.47(11) 3_656 3_656
O1 U1 O2 91.03(12) . .
O1 U1 O2 88.97(12) 3_656 .
O3 U1 O2 84.47(11) . .
O3 U1 O2 95.53(11) 3_656 .
O2 U1 O2 180 3_656 .
C1 O2 U1 132.0(3) . .
C15 O3 U1 156.7(3) . .
C7 N8 C16 111.3(3) . .
C7 N8 C9 110.4(3) . .
C16 N8 C9 117.0(3) . .
C7 N8 H8 99(4) . .
C16 N8 H8 106(4) . .
C9 N8 H8 111(4) . .
O2 C1 C2 121.2(4) . .
O2 C1 C6 120.7(4) . .
C2 C1 C6 118.1(4) . .
C3 C2 C1 119.2(4) . .
C3 C2 C22 122.5(4) . .
C1 C2 C22 118.2(4) . .
C4 C3 C2 123.8(4) . .
C4 C3 H3 118.1 . .
C2 C3 H3 118.1 . .
C3 C4 C5 116.1(4) . .
C3 C4 C23 123.5(4) . .
C5 C4 C23 120.4(4) . .
C6 C5 C4 122.0(4) . .
C6 C5 H5 119 . .
C4 C5 H5 119 . .
C5 C6 C1 120.6(4) . .
C5 C6 C7 121.3(4) . .
C1 C6 C7 118.0(4) . .
N8 C7 C6 111.2(3) . .
N8 C7 H7A 109.4 . .
C6 C7 H7A 109.4 . .
N8 C7 H7B 109.4 . .
C6 C7 H7B 109.4 . .
H7A C7 H7B 108 . .
C10 C9 N8 111.7(4) . .
C10 C9 H9A 109.3 . .
N8 C9 H9A 109.3 . .
C10 C9 H9B 109.3 . .
N8 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
C11 C10 C15 120.6(4) . .
C11 C10 C9 121.9(4) . .
C15 C10 C9 117.5(4) . .
C12 C11 C10 121.9(4) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 116.5(4) . .
C11 C12 C27 123.3(4) . .
C13 C12 C27 120.1(4) . .
C14 C13 C12 123.6(4) . .
C14 C13 H13 118.2 . .
C12 C13 H13 118.2 . .
C13 C14 C15 118.2(4) . .
C13 C14 C31 121.7(4) . .
C15 C14 C31 120.1(4) . .
O3 C15 C10 119.3(4) . .
O3 C15 C14 121.5(4) . .
C10 C15 C14 119.2(4) . .
C21 C16 C17 111.9(4) . .
C21 C16 N8 111.3(4) . .
C17 C16 N8 113.3(4) . .
C21 C16 H16 106.6 . .
C17 C16 H16 106.6 . .
N8 C16 H16 106.6 . .
C16 C17 C18 109.2(4) . .
C16 C17 H17A 109.8 . .
C18 C17 H17A 109.8 . .
C16 C17 H17B 109.8 . .
C18 C17 H17B 109.8 . .
H17A C17 H17B 108.3 . .
C19 C18 C17 111.2(4) . .
C19 C18 H18A 109.4 . .
C17 C18 H18A 109.4 . .
C19 C18 H18B 109.4 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108 . .
C18 C19 C20 111.3(4) . .
C18 C19 H19A 109.4 . .
C20 C19 H19A 109.4 . .
C18 C19 H19B 109.4 . .
C20 C19 H19B 109.4 . .
H19A C19 H19B 108 . .
C19 C20 C21 111.1(4) . .
C19 C20 H20A 109.4 . .
C21 C20 H20A 109.4 . .
C19 C20 H20B 109.4 . .
C21 C20 H20B 109.4 . .
H20A C20 H20B 108 . .
C16 C21 C20 109.9(4) . .
C16 C21 H21A 109.7 . .
C20 C21 H21A 109.7 . .
C16 C21 H21B 109.7 . .
C20 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C2 C22 H22A 109.5 . .
C2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C26 109.2(4) . .
C25 C23 C4 112.0(4) . .
C26 C23 C4 109.4(4) . .
C25 C23 C24 107.4(4) . .
C26 C23 C24 109.2(4) . .
C4 C23 C24 109.6(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C12 C27 C29 109.5(4) . .
C12 C27 C28 111.2(4) . .
C29 C27 C28 108.1(4) . .
C12 C27 C30 111.3(4) . .
C29 C27 C30 108.8(4) . .
C28 C27 C30 107.8(4) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C14 C31 H31A 109.5 . .
C14 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C14 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.789(3) .
U1 O1 1.789(3) 3_656
U1 O3 2.244(3) .
U1 O3 2.244(3) 3_656
U1 O2 2.311(3) 3_656
U1 O2 2.311(3) .
O2 C1 1.338(5) .
O3 C15 1.335(5) .
N8 C7 1.511(5) .
N8 C16 1.523(5) .
N8 C9 1.529(5) .
N8 H8 0.73(5) .
C1 C2 1.403(6) .
C1 C6 1.404(6) .
C2 C3 1.383(6) .
C2 C22 1.512(6) .
C3 C4 1.383(6) .
C3 H3 0.95 .
C4 C5 1.396(6) .
C4 C23 1.536(6) .
C5 C6 1.384(6) .
C5 H5 0.95 .
C6 C7 1.515(6) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C9 C10 1.505(6) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 C11 1.390(6) .
C10 C15 1.395(6) .
C11 C12 1.378(6) .
C11 H11 0.95 .
C12 C13 1.414(6) .
C12 C27 1.531(6) .
C13 C14 1.378(6) .
C13 H13 0.95 .
C14 C15 1.415(6) .
C14 C31 1.508(6) .
C16 C21 1.518(6) .
C16 C17 1.519(6) .
C16 H16 1 .
C17 C18 1.534(7) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 C19 1.509(8) .
C18 H18A 0.99 .
C18 H18B 0.99 .
C19 C20 1.526(8) .
C19 H19A 0.99 .
C19 H19B 0.99 .
C20 C21 1.539(6) .
C20 H20A 0.99 .
C20 H20B 0.99 .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 C25 1.528(6) .
C23 C26 1.530(7) .
C23 C24 1.548(6) .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
C27 C29 1.533(6) .
C27 C28 1.538(7) .
C27 C30 1.542(6) .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
C30 H30A 0.98 .
C30 H30B 0.98 .
C30 H30C 0.98 .
C31 H31A 0.98 .
C31 H31B 0.98 .
C31 H31C 0.98 .
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 0.73(5) 2.05(5) 2.708(5) 150(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 U1 O2 C1 -139.6(4) .
O1 U1 O2 C1 40.4(4) 3_656
O3 U1 O2 C1 129.7(4) .
O3 U1 O2 C1 -50.3(4) 3_656
O2 U1 O2 C1 -19(18) 3_656
O1 U1 O3 C15 -38.2(7) .
O1 U1 O3 C15 141.8(7) 3_656
O3 U1 O3 C15 -1E1(10) 3_656
O2 U1 O3 C15 -127.3(7) 3_656
O2 U1 O3 C15 52.7(7) .
U1 O2 C1 C2 92.6(5) .
U1 O2 C1 C6 -89.3(5) .
O2 C1 C2 C3 178.2(4) .
C6 C1 C2 C3 0.1(6) .
O2 C1 C2 C22 -2.5(6) .
C6 C1 C2 C22 179.4(4) .
C1 C2 C3 C4 0.5(7) .
C22 C2 C3 C4 -178.8(4) .
C2 C3 C4 C5 -0.9(7) .
C2 C3 C4 C23 177.6(4) .
C3 C4 C5 C6 0.7(6) .
C23 C4 C5 C6 -177.8(4) .
C4 C5 C6 C1 -0.2(6) .
C4 C5 C6 C7 176.9(4) .
O2 C1 C6 C5 -178.4(4) .
C2 C1 C6 C5 -0.2(6) .
O2 C1 C6 C7 4.4(6) .
C2 C1 C6 C7 -177.4(4) .
C16 N8 C7 C6 -64.1(5) .
C9 N8 C7 C6 164.2(4) .
C5 C6 C7 N8 132.1(4) .
C1 C6 C7 N8 -50.7(5) .
C7 N8 C9 C10 -154.3(4) .
C16 N8 C9 C10 77.1(5) .
N8 C9 C10 C11 -105.0(5) .
N8 C9 C10 C15 75.0(5) .
C15 C10 C11 C12 -2.1(6) .
C9 C10 C11 C12 178.0(4) .
C10 C11 C12 C13 3.3(6) .
C10 C11 C12 C27 -172.6(4) .
C11 C12 C13 C14 -2.1(6) .
C27 C12 C13 C14 174.0(4) .
C12 C13 C14 C15 -0.4(6) .
C12 C13 C14 C31 -178.9(4) .
U1 O3 C15 C10 -106.3(7) .
U1 O3 C15 C14 74.0(8) .
C11 C10 C15 O3 179.7(4) .
C9 C10 C15 O3 -0.4(6) .
C11 C10 C15 C14 -0.6(6) .
C9 C10 C15 C14 179.4(4) .
C13 C14 C15 O3 -178.6(4) .
C31 C14 C15 O3 0.0(7) .
C13 C14 C15 C10 1.7(6) .
C31 C14 C15 C10 -179.8(4) .
C7 N8 C16 C21 145.3(4) .
C9 N8 C16 C21 -86.5(5) .
C7 N8 C16 C17 -87.5(4) .
C9 N8 C16 C17 40.7(5) .
C21 C16 C17 C18 -58.3(5) .
N8 C16 C17 C18 174.8(4) .
C16 C17 C18 C19 57.4(6) .
C17 C18 C19 C20 -56.6(6) .
C18 C19 C20 C21 55.2(6) .
C17 C16 C21 C20 57.3(5) .
N8 C16 C21 C20 -174.7(4) .
C19 C20 C21 C16 -54.9(6) .
C3 C4 C23 C25 11.2(6) .
C5 C4 C23 C25 -170.4(4) .
C3 C4 C23 C26 -110.0(5) .
C5 C4 C23 C26 68.4(5) .
C3 C4 C23 C24 130.3(5) .
C5 C4 C23 C24 -51.3(5) .
C11 C12 C27 C29 109.3(5) .
C13 C12 C27 C29 -66.4(5) .
C11 C12 C27 C28 -10.2(6) .
C13 C12 C27 C28 174.1(4) .
C11 C12 C27 C30 -130.4(5) .
C13 C12 C27 C30 53.8(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139041532
