#------------------------------------------------------------------------------
#$Date: 2026-04-29 00:39:16 +0200 (Wed, 29 Apr 2026) $
#$Revision: 305645 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251918.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_7251918
loop_
_publ_author_name
'Khomenko, Dmytro M.'
'Vashchenko, Oleksandr V.'
'Doroshchuk, Roman O.'
'Starova, Viktoriya S.'
'Hreben, Mariia'
'Bukhanko, Valerii'
'Yatsymyrskyi, Andrii'
'Shova, Sergiu'
'Vassilyeva, Olga'
'Lampeka, Rostyslav'
_publ_section_title
;
 Novel hydroxyl-functionalized 1,2,4-triazole-based oligomers: synthetic
 approach, photoluminescence and coordination behaviour as uranyl
 chelators
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00233A
_journal_year                    2026
_chemical_formula_moiety         'C20 H22 N6 O10 U2, 2(C H4 O)'
_chemical_formula_sum            'C22 H30 N6 O12 U2'
_chemical_formula_weight         1046.58
_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     dual
_audit_block_doi                 10.5517/ccdc.csd.cc1mzfcd
_audit_creation_date             2025-09-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-01 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.770(2)
_cell_angle_beta                 111.665(2)
_cell_angle_gamma                107.395(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0072(2)
_cell_length_b                   9.8232(3)
_cell_length_c                   9.9267(3)
_cell_measurement_reflns_used    10247
_cell_measurement_temperature    199.9(3)
_cell_measurement_theta_max      30.7033
_cell_measurement_theta_min      2.6239
_cell_volume                     748.48(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      199.9(3)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   20.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1690  -99.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00  -32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1690  178.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00    0.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252  -57.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252  -77.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00   35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252  -57.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252  -38.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   26.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914   57.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   19.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914   77.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega   11.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914 -147.0000  117.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   49.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914 -147.0000  117.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega  -42.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914  -57.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914   57.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914 -125.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00   78.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914   57.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 15 omega    7.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914   57.0000 -150.0000 73
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0402830000
_diffrn_orient_matrix_UB_12      0.0615920000
_diffrn_orient_matrix_UB_13      -0.0213837000
_diffrn_orient_matrix_UB_21      -0.0052292000
_diffrn_orient_matrix_UB_22      0.0486775000
_diffrn_orient_matrix_UB_23      0.0562272000
_diffrn_orient_matrix_UB_31      0.0820551000
_diffrn_orient_matrix_UB_32      0.0061541000
_diffrn_orient_matrix_UB_33      0.0527571000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.629
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3041
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0215P)²+0.3150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2896
_reflns_number_total             3041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00233a2.cif
_cod_data_source_block           shi_1487
_cod_database_code               7251918
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C22 H10 N6 O6 Co1'
_chemical_oxdiff_usercomment     'Rostislaw_2; 0.15x0.1x0.05, rosu'
_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.
;
_shelx_estimated_absorpt_t_max   0.292
_shelx_estimated_absorpt_t_min   0.259
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 C10-H5
 1.910234 with sigma of 0.02
 U1-H5
 2.881859 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5A)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
3.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.34670(2) 0.06383(2) 0.57257(2) 0.01890(6) Uani 1 1 d D . . . .
O1 O 0.4674(3) 0.0642(3) 0.7605(3) 0.0318(6) Uani 1 1 d . . . . .
O2 O 0.2149(3) 0.0573(3) 0.3840(3) 0.0263(5) Uani 1 1 d . . . . .
O3 O 0.2008(3) 0.1895(2) 0.6504(3) 0.0255(5) Uani 1 1 d . . . . .
O4 O 0.5968(3) 0.1410(2) 0.5234(3) 0.0272(5) Uani 1 1 d . . . . .
O5 O 0.1027(3) -0.1347(3) 0.5570(3) 0.0256(5) Uani 1 1 d D . . . .
H5 H 0.0052(16) -0.146(3) 0.488(3) 0.038 Uiso 1 1 d D U . . .
O6 O 0.7201(6) 0.8683(3) 0.8602(4) 0.0728(12) Uani 1 1 d . . . . .
H6 H 0.742091 0.910419 0.800033 0.109 Uiso 1 1 calc R U . . .
N1 N 0.4989(3) 0.3348(3) 0.6416(3) 0.0219(6) Uani 1 1 d . . . . .
N2 N 0.6184(4) 0.5726(3) 0.7304(3) 0.0297(7) Uani 1 1 d . . . . .
H2 H 0.638089 0.661767 0.775096 0.036 Uiso 1 1 calc R U . . .
N3 N 0.7147(4) 0.5361(3) 0.6632(4) 0.0309(7) Uani 1 1 d . . . . .
C1 C 0.2311(4) 0.3159(4) 0.7486(4) 0.0240(7) Uani 1 1 d . . . . .
C2 C 0.1177(5) 0.3139(4) 0.8150(4) 0.0317(8) Uani 1 1 d . . . . .
H2A H 0.027501 0.225639 0.795150 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1386(5) 0.4410(4) 0.9089(4) 0.0397(10) Uani 1 1 d . . . . .
H3 H 0.062969 0.437303 0.952942 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2701(5) 0.5748(5) 0.9396(4) 0.0373(9) Uani 1 1 d . . . . .
H4 H 0.281663 0.661036 1.001569 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3834(5) 0.5774(4) 0.8762(4) 0.0297(8) Uani 1 1 d . . . . .
H5A H 0.473573 0.666219 0.897735 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3659(4) 0.4497(4) 0.7805(4) 0.0239(7) Uani 1 1 d . . . . .
C7 C 0.4903(4) 0.4524(4) 0.7180(4) 0.0233(7) Uani 1 1 d . . . . .
C8 C 0.6365(4) 0.3920(4) 0.6119(4) 0.0244(7) Uani 1 1 d . . . . .
C9 C 0.6826(5) 0.2876(4) 0.5249(5) 0.0289(8) Uani 1 1 d . . . . .
H9A H 0.648499 0.295528 0.422367 0.035 Uiso 1 1 calc R U . . .
H9B H 0.806386 0.313240 0.571478 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0786(6) -0.2257(4) 0.6559(5) 0.0393(9) Uani 1 1 d D . . . .
H10A H 0.024670 -0.328463 0.599584 0.059 Uiso 1 1 calc R U . . .
H10B H 0.006458 -0.200964 0.697844 0.059 Uiso 1 1 calc R U . . .
H10C H 0.188627 -0.208020 0.735815 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7700(7) 0.9739(5) 0.9943(5) 0.0567(13) Uani 1 1 d . . . . .
H11A H 0.699207 1.031741 0.975824 0.085 Uiso 1 1 calc R U . . .
H11B H 0.888747 1.037936 1.030542 0.085 Uiso 1 1 calc R U . . .
H11C H 0.756302 0.924483 1.068496 0.085 Uiso 1 1 calc R U . . .
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_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.15001160/v1 2026
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
_geom_angle_publ_flag
O1 U1 U1 92.37(8) . 2_656 ?
O1 U1 O2 176.88(10) . . ?
O1 U1 O3 91.39(10) . . ?
O1 U1 O4 93.41(10) . . ?
O1 U1 O4 90.52(10) . 2_656 ?
O1 U1 O5 89.74(10) . . ?
O1 U1 N1 89.72(11) . . ?
O2 U1 U1 89.56(8) . 2_656 ?
O2 U1 O3 87.26(10) . . ?
O2 U1 O4 89.56(10) . . ?
O2 U1 O4 89.72(10) . 2_656 ?
O2 U1 O5 87.23(10) . . ?
O2 U1 N1 92.38(10) . . ?
O3 U1 U1 166.84(6) . 2_656 ?
O3 U1 O4 133.48(8) . . ?
O3 U1 O4 158.55(8) . 2_656 ?
O3 U1 O5 77.61(8) . . ?
O3 U1 N1 68.24(8) . . ?
O4 U1 U1 34.02(5) 2_656 2_656 ?
O4 U1 U1 33.65(5) . 2_656 ?
O4 U1 O4 67.67(9) 2_656 . ?
O4 U1 O5 81.04(8) 2_656 . ?
O4 U1 N1 65.55(8) . . ?
O4 U1 N1 133.14(8) 2_656 . ?
O5 U1 U1 115.01(6) . 2_656 ?
O5 U1 O4 148.56(8) . . ?
O5 U1 N1 145.82(8) . . ?
N1 U1 U1 99.16(6) . 2_656 ?
C1 O3 U1 140.7(2) . . ?
U1 O4 U1 112.33(9) 2_656 . ?
C9 O4 U1 122.68(18) . 2_656 ?
C9 O4 U1 124.08(18) . . ?
U1 O5 H5 115.4(13) . . ?
C10 O5 U1 133.3(2) . . ?
C10 O5 H5 110.3(13) . . ?
C11 O6 H6 109.5 . . ?
C7 N1 U1 135.3(2) . . ?
C7 N1 C8 104.5(3) . . ?
C8 N1 U1 119.9(2) . . ?
N3 N2 H2 124.2 . . ?
C7 N2 H2 124.2 . . ?
C7 N2 N3 111.5(3) . . ?
C8 N3 N2 101.8(3) . . ?
O3 C1 C2 118.7(3) . . ?
O3 C1 C6 122.5(3) . . ?
C6 C1 C2 118.7(3) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5A 119.2 . . ?
C4 C5 C6 121.5(4) . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C7 119.4(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 121.1(3) . . ?
N1 C7 N2 107.6(3) . . ?
N1 C7 C6 126.2(3) . . ?
N2 C7 C6 126.3(3) . . ?
N1 C8 C9 118.5(3) . . ?
N3 C8 N1 114.6(3) . . ?
N3 C8 C9 126.9(3) . . ?
O4 C9 C8 109.2(3) . . ?
O4 C9 H9A 109.8 . . ?
O4 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 H11A 109.5 . . ?
O6 C11 H11B 109.5 . . ?
O6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U1 3.97423(17) 2_656 yes
U1 O1 1.777(3) . ?
U1 O2 1.789(2) . ?
U1 O3 2.304(2) . ?
U1 O4 2.381(2) 2_656 ?
U1 O4 2.404(2) . ?
U1 O5 2.401(2) . ?
U1 N1 2.463(3) . ?
O3 C1 1.356(4) . ?
O4 C9 1.411(4) . ?
O5 H5 0.854(9) . ?
O5 C10 1.444(4) . ?
O6 H6 0.8200 . ?
O6 C11 1.399(5) . ?
N1 C7 1.332(4) . ?
N1 C8 1.355(4) . ?
N2 H2 0.8600 . ?
N2 N3 1.369(4) . ?
N2 C7 1.335(4) . ?
N3 C8 1.305(4) . ?
C1 C2 1.403(5) . ?
C1 C6 1.397(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.370(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5A 0.9300 . ?
C5 C6 1.397(5) . ?
C6 C7 1.463(5) . ?
C8 C9 1.500(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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
_geom_hbond_publ_flag
O5 H5 O3 0.854(9) 1.732(10) 2.582(3) 173(2) 2_556 yes
O6 H6 O2 0.82 2.05 2.833(4) 160.1 2_666 yes
N2 H2 O6 0.86 1.89 2.732(4) 167.6 . yes
C9 H9B O5 0.97 2.53 3.037(4) 112.6 2_656 yes
C11 H11A O1 0.96 2.51 3.307(6) 140.0 1_565 yes
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 C1 C2 -146.6(3) . . . . ?
U1 O3 C1 C6 36.6(5) . . . . ?
U1 O4 C9 C8 -172.0(2) 2_656 . . . ?
U1 O4 C9 C8 19.8(4) . . . . ?
U1 N1 C7 N2 174.2(2) . . . . ?
U1 N1 C7 C6 -4.2(5) . . . . ?
U1 N1 C8 N3 -175.2(2) . . . . ?
U1 N1 C8 C9 5.3(4) . . . . ?
O3 C1 C2 C3 -176.7(3) . . . . ?
O3 C1 C6 C5 176.4(3) . . . . ?
O3 C1 C6 C7 -6.0(5) . . . . ?
N1 C8 C9 O4 -15.2(5) . . . . ?
N2 N3 C8 N1 -0.1(4) . . . . ?
N2 N3 C8 C9 179.4(4) . . . . ?
N3 N2 C7 N1 -0.4(4) . . . . ?
N3 N2 C7 C6 178.0(3) . . . . ?
N3 C8 C9 O4 165.3(3) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C1 C6 C7 N1 -6.5(5) . . . . ?
C1 C6 C7 N2 175.4(3) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
C2 C1 C6 C7 177.1(3) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 C6 1.3(6) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C5 C6 C7 -177.9(3) . . . . ?
C5 C6 C7 N1 171.1(3) . . . . ?
C5 C6 C7 N2 -7.0(5) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
C7 N1 C8 N3 -0.2(4) . . . . ?
C7 N1 C8 C9 -179.7(3) . . . . ?
C7 N2 N3 C8 0.3(4) . . . . ?
C8 N1 C7 N2 0.3(4) . . . . ?
C8 N1 C7 C6 -178.1(3) . . . . ?
