#------------------------------------------------------------------------------
#$Date: 2026-04-29 00:39:16 +0200 (Wed, 29 Apr 2026) $
#$Revision: 305645 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251919.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_7251919
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         '2(C12 H10 N6 O4 U), 4(C3 H7 N O)'
_chemical_formula_sum            'C36 H48 N16 O12 U2'
_chemical_formula_weight         1372.96
_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   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc1mzfdf
_audit_creation_date             2025-09-30
_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                101.918(4)
_cell_angle_beta                 98.113(4)
_cell_angle_gamma                93.752(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7756(4)
_cell_length_b                   12.5270(7)
_cell_length_c                   21.5024(10)
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.9240
_cell_measurement_theta_min      2.0000
_cell_volume                     2278.8(2)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15907
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.669
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  70
_diffrn_standards_number         20
_exptl_absorpt_coefficient_mu    7.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.910
_refine_diff_density_min         -2.201
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0477
_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)+(0.0406P)²+1.9216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6339
_reflns_number_total             8050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00233a2.cif
_cod_data_source_block           shi_3262_rola
_cod_database_code               7251919
_shelx_shelxl_version_number     2018/3
_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   0.634
_shelx_estimated_absorpt_t_min   0.506
_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
2. Restrained distances
 N3-C9X = N3X-C9 = N3-C8X = N3X-C8
 1.5 with sigma of 0.01
 N3X-C7X = N3-C7
 1.48 with sigma of 0.01
 O3X-C7 = O3-C7X
 1.2 with sigma of 0.01
 N4-C11 \\sim N4-C11X \\sim N4-C12X \\sim N4-C12
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(C11X) = Uiso(C11) = Uiso(C12X) = Uiso(C12)
Uiso(C7X) = Uiso(C9X) = Uiso(N3) = Uiso(C8X) = Uiso(O3) = Uiso(C7) = Uiso(N3X)
= Uiso(C9) = Uiso(C8) = Uiso(O3X)
4. Others
 Fixed Sof: O3(0.5) O3X(0.5) N3(0.5) N3X(0.5) C7(0.5) H7(0.5) C8(0.5) H8A(0.5)
 H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C12(0.5) H12E(0.5) H12F(0.5) H12G(0.5) C7X(0.5) H7X(0.5)
 C8X(0.5) H8XA(0.5) H8XB(0.5) H8XC(0.5) C9X(0.5) H9XA(0.5) H9XB(0.5) H9XC(0.5)
 C11X(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C12X(0.5) H12H(0.5) H12I(0.5) H12J(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C12A(H12A,H12B), C9B(H9BA,H9BB), C12B(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 N2A(H2A), N6A(H6A), N2B(H2B), N5B(H5B), C1(H1), C4(H4), C7(H7), C10(H10),
 C2A(H2AA), C3A(H3A), C4A(H4A), C5A(H5A), C2B(H2BA), C3B(H3B), C4B(H4B),
 C5B(H5BA), C7X(H7X)
5.c Idealised Me refined as rotating group:
 C2(H2C,H2D,H2E), C3(H3C,H3D,H3E), C5(H5C,H5D,H5E), C6(H6B,H6C,H6D), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12E,H12F,H12G), C8X(H8XA,
 H8XB,H8XC), C9X(H9XA,H9XB,H9XC), C11X(H11D,H11E,H11F), C12X(H12H,H12I,H12J)
;
_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
U1A U 0.30572(4) 0.57150(3) 0.00173(2) 0.01787(11) Uani 1 1 d . . . . .
U1B U 0.17832(3) 0.61224(2) 0.52348(2) 0.01479(10) Uani 1 1 d . . . . .
O1 O 0.2697(7) 0.8924(5) 0.3881(3) 0.0293(16) Uani 1 1 d . . . . .
O2 O 0.5431(8) 0.6670(6) 0.2612(3) 0.0407(19) Uani 1 1 d . . . . .
O3 O 0.2743(17) 1.0573(12) 0.9615(8) 0.0424(16) Uiso 0.5 1 d D . P A 2
O4 O 0.5590(8) 0.6295(7) 0.7342(4) 0.059(2) Uani 1 1 d . . . . .
O1A O 0.1912(6) 0.4445(5) -0.0133(3) 0.0253(15) Uani 1 1 d . . . . .
O2A O 0.4205(6) 0.6991(5) 0.0149(3) 0.0228(14) Uani 1 1 d . . . . .
O3A O 0.2071(7) 0.6328(5) 0.0914(3) 0.0272(16) Uani 1 1 d . . . . .
O4A O 0.4967(6) 0.4989(5) 0.0617(3) 0.0218(14) Uani 1 1 d . . . . .
O1B O 0.3136(7) 0.5129(5) 0.5308(3) 0.0229(14) Uani 1 1 d . . . . .
O2B O 0.0504(7) 0.7147(5) 0.5140(3) 0.0221(14) Uani 1 1 d . . . . .
O3B O 0.2649(7) 0.7006(5) 0.6242(3) 0.0217(14) Uani 1 1 d . . . . .
O4B O -0.0009(6) 0.5099(5) 0.5636(3) 0.0197(14) Uani 1 1 d . . . . .
O3X O 0.7647(16) -0.0152(13) 0.0314(8) 0.0424(16) Uiso 0.5 1 d D . P B 1
N1 N 0.0274(9) 0.9318(6) 0.4051(4) 0.0294(19) Uani 1 1 d . . . . .
N2 N 0.7262(9) 0.7069(6) 0.2035(4) 0.0288(19) Uani 1 1 d . . . . .
N3 N 0.565(3) 0.0361(13) 0.0870(17) 0.0424(16) Uiso 0.5 1 d D . P B 1
N4 N 0.7044(9) 0.6898(7) 0.6680(3) 0.033(2) Uani 1 1 d D . . . .
N1A N 0.0758(8) 0.6773(6) -0.0280(3) 0.0148(16) Uani 1 1 d . . . . .
N2A N -0.0890(9) 0.7994(7) -0.0152(4) 0.033(2) Uani 1 1 d . . . . .
H2A H -0.138065 0.853410 0.003097 0.039 Uiso 1 1 calc R U . . .
N3A N -0.1269(9) 0.7439(7) -0.0782(4) 0.032(2) Uani 1 1 d . . . . .
N4A N 0.2522(8) 0.5679(6) -0.1163(3) 0.0208(17) Uani 1 1 d . . . . .
N5A N 0.1770(8) 0.5974(6) -0.2143(3) 0.0259(19) Uani 1 1 d . . . . .
N6A N 0.3334(8) 0.5870(6) -0.2036(4) 0.0265(19) Uani 1 1 d . . . . .
H6A H 0.396566 0.591075 -0.231571 0.032 Uiso 1 1 calc R U . . .
N1B N 0.4008(8) 0.7600(5) 0.5249(3) 0.0173(16) Uani 1 1 d . . . . .
N2B N 0.5461(8) 0.9142(6) 0.5556(4) 0.0224(18) Uani 1 1 d . . . . .
H2B H 0.587202 0.978455 0.579001 0.027 Uiso 1 1 calc R U . . .
N3B N 0.5851(9) 0.8667(6) 0.4970(4) 0.0267(19) Uani 1 1 d . . . . .
N4B N 0.2343(8) 0.6092(5) 0.4127(3) 0.0161(16) Uani 1 1 d . . . . .
N5B N 0.3080(8) 0.6159(6) 0.3223(3) 0.0207(17) Uani 1 1 d . . . . .
H5B H 0.367385 0.629570 0.294560 0.025 Uiso 1 1 calc R U . . .
N6B N 0.1627(8) 0.5658(6) 0.3051(4) 0.0245(18) Uani 1 1 d . . . . .
N3X N 0.431(3) 0.9445(13) 0.9106(17) 0.0424(16) Uiso 0.5 1 d D . P A 2
C1 C 0.1440(10) 0.8704(8) 0.4051(5) 0.030(2) Uani 1 1 d . . . . .
H1 H 0.130730 0.803940 0.419307 0.036 Uiso 1 1 calc R U . . .
C2 C 0.0341(13) 1.0316(9) 0.3814(6) 0.053(3) Uani 1 1 d . . . . .
H2C H 0.132800 1.041761 0.365954 0.079 Uiso 1 1 calc R U . . .
H2D H 0.025431 1.094038 0.416228 0.079 Uiso 1 1 calc R U . . .
H2E H -0.051291 1.026713 0.345935 0.079 Uiso 1 1 calc R U . . .
C3 C -0.1157(11) 0.8982(10) 0.4272(5) 0.047(3) Uani 1 1 d . . . . .
H3C H -0.101085 0.833572 0.445602 0.070 Uiso 1 1 calc R U . . .
H3D H -0.200393 0.880282 0.390623 0.070 Uiso 1 1 calc R U . . .
H3E H -0.141052 0.958257 0.459963 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5832(11) 0.6867(8) 0.2127(5) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.503487 0.687535 0.178045 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7626(13) 0.7320(10) 0.1435(5) 0.049(3) Uani 1 1 d . . . . .
H5C H 0.667757 0.721520 0.111866 0.074 Uiso 1 1 calc R U . . .
H5D H 0.836937 0.683041 0.126618 0.074 Uiso 1 1 calc R U . . .
H5E H 0.807447 0.808262 0.151652 0.074 Uiso 1 1 calc R U . . .
C6 C 0.8546(12) 0.7066(10) 0.2540(6) 0.052(3) Uani 1 1 d . . . . .
H6B H 0.907360 0.780750 0.269276 0.078 Uiso 1 1 calc R U . . .
H6C H 0.927431 0.656398 0.237124 0.078 Uiso 1 1 calc R U . . .
H6D H 0.815507 0.682369 0.289876 0.078 Uiso 1 1 calc R U . . .
C7 C 0.648(2) -0.0444(17) 0.0493(12) 0.0424(16) Uiso 0.5 1 d D . P B 1
H7 H 0.609833 -0.119737 0.038890 0.051 Uiso 0.5 1 calc R U P B 1
C8 C 0.308(2) 0.8540(16) 0.9043(11) 0.0424(16) Uiso 0.5 1 d D . P A 2
H8A H 0.290354 0.809770 0.860220 0.064 Uiso 0.5 1 calc R U P A 2
H8B H 0.211892 0.884687 0.914173 0.064 Uiso 0.5 1 calc R U P A 2
H8C H 0.340004 0.807720 0.934463 0.064 Uiso 0.5 1 calc R U P A 2
C9 C 0.571(2) 0.9259(19) 0.8803(10) 0.0424(16) Uiso 0.5 1 d D . P A 2
H9A H 0.657994 0.976956 0.905521 0.064 Uiso 0.5 1 calc R U P A 2
H9B H 0.552260 0.938067 0.836376 0.064 Uiso 0.5 1 calc R U P A 2
H9C H 0.595992 0.850407 0.878923 0.064 Uiso 0.5 1 calc R U P A 2
C10 C 0.5895(12) 0.6319(9) 0.6797(5) 0.037(3) Uani 1 1 d . . . . .
H10 H 0.522572 0.587459 0.643786 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8377(19) 0.7397(17) 0.7166(9) 0.041(3) Uiso 0.5 1 d D . P C 1
H11A H 0.922525 0.692778 0.712962 0.061 Uiso 0.5 1 calc R U P C 1
H11B H 0.808783 0.747727 0.759552 0.061 Uiso 0.5 1 calc R U P C 1
H11C H 0.871095 0.811977 0.709682 0.061 Uiso 0.5 1 calc R U P C 1
C12 C 0.747(5) 0.695(3) 0.6055(8) 0.041(3) Uiso 0.5 1 d D . P C 1
H12E H 0.853638 0.677454 0.604770 0.061 Uiso 0.5 1 calc R U P C 1
H12F H 0.736750 0.768685 0.597847 0.061 Uiso 0.5 1 calc R U P C 1
H12G H 0.677575 0.641558 0.571753 0.061 Uiso 0.5 1 calc R U P C 1
C1A C 0.1767(10) 0.7330(8) 0.1191(5) 0.029(2) Uani 1 1 d . . . . .
C2A C 0.2189(10) 0.7750(9) 0.1849(5) 0.033(3) Uani 1 1 d . . . . .
H2AA H 0.269746 0.730380 0.210451 0.039 Uiso 1 1 calc R U . . .
C3A C 0.1904(12) 0.8780(9) 0.2146(5) 0.041(3) Uani 1 1 d . . . . .
H3A H 0.220507 0.903454 0.259781 0.050 Uiso 1 1 calc R U . . .
C4A C 0.1167(12) 0.9449(10) 0.1780(6) 0.047(3) Uani 1 1 d . . . . .
H4A H 0.098436 1.017081 0.197710 0.057 Uiso 1 1 calc R U . . .
C5A C 0.0710(11) 0.9058(9) 0.1134(5) 0.036(3) Uani 1 1 d . . . . .
H5A H 0.018495 0.950994 0.088780 0.043 Uiso 1 1 calc R U . . .
C6A C 0.0995(10) 0.8014(8) 0.0827(5) 0.025(2) Uani 1 1 d . . . . .
C7A C 0.0344(10) 0.7600(7) 0.0151(4) 0.022(2) Uani 1 1 d . . . . .
C8A C -0.0271(9) 0.6701(8) -0.0834(4) 0.024(2) Uani 1 1 d . . . . .
C9A C -0.0250(10) 0.5890(8) -0.1438(4) 0.026(2) Uani 1 1 d . . . . .
H9AA H -0.093763 0.609234 -0.179268 0.031 Uiso 1 1 calc R U . . .
H9AB H -0.065870 0.515958 -0.139166 0.031 Uiso 1 1 calc R U . . .
C10A C 0.1330(9) 0.5827(7) -0.1605(4) 0.0179(19) Uani 1 1 d . . . . .
C11A C 0.3740(10) 0.5704(7) -0.1460(4) 0.0169(19) Uani 1 1 d . . . . .
C12A C 0.4695(10) 0.4450(7) 0.1114(4) 0.021(2) Uani 1 1 d . . . . .
H12A H 0.408941 0.373071 0.093066 0.025 Uiso 1 1 calc R U . . .
H12B H 0.410922 0.489765 0.141514 0.025 Uiso 1 1 calc R U . . .
C1B C 0.2970(9) 0.8021(8) 0.6573(4) 0.020(2) Uani 1 1 d . . . . .
C2B C 0.2496(10) 0.8331(8) 0.7163(4) 0.025(2) Uani 1 1 d . . . . .
H2BA H 0.194489 0.780307 0.732868 0.030 Uiso 1 1 calc R U . . .
C3B C 0.2809(11) 0.9396(8) 0.7518(5) 0.034(3) Uani 1 1 d . . . . .
H3B H 0.244404 0.960187 0.791655 0.040 Uiso 1 1 calc R U . . .
C4B C 0.3656(12) 1.0162(8) 0.7290(5) 0.038(3) Uani 1 1 d . . . . .
H4B H 0.389672 1.088893 0.754026 0.045 Uiso 1 1 calc R U . . .
C5B C 0.4144(11) 0.9880(7) 0.6711(4) 0.025(2) Uani 1 1 d . . . . .
H5BA H 0.472879 1.040969 0.655842 0.030 Uiso 1 1 calc R U . . .
C6B C 0.3786(10) 0.8803(7) 0.6334(4) 0.021(2) Uani 1 1 d . . . . .
C7B C 0.4375(9) 0.8501(7) 0.5727(4) 0.019(2) Uani 1 1 d . . . . .
C8B C 0.4944(9) 0.7748(7) 0.4805(4) 0.018(2) Uani 1 1 d . . . . .
C9B C 0.5043(10) 0.6927(7) 0.4210(4) 0.022(2) Uani 1 1 d . . . . .
H9BA H 0.565911 0.634286 0.432575 0.027 Uiso 1 1 calc R U . . .
H9BB H 0.559812 0.728757 0.392643 0.027 Uiso 1 1 calc R U . . .
C10B C 0.3503(10) 0.6415(7) 0.3843(4) 0.017(2) Uani 1 1 d . . . . .
C11B C 0.1213(9) 0.5643(6) 0.3620(4) 0.0136(18) Uani 1 1 d . . . . .
C12B C 0.0287(9) 0.4813(8) 0.6242(4) 0.024(2) Uani 1 1 d . . . . .
H12C H 0.071737 0.546783 0.657996 0.028 Uiso 1 1 calc R U . . .
H12D H 0.104333 0.425965 0.623174 0.028 Uiso 1 1 calc R U . . .
C7X C 0.394(2) 1.0525(16) 0.9394(12) 0.0424(16) Uiso 0.5 1 d D . P A 2
H7X H 0.460730 1.116385 0.940969 0.051 Uiso 0.5 1 calc R U P A 2
C8X C 0.609(2) 0.1547(14) 0.0947(11) 0.0424(16) Uiso 0.5 1 d D . P B 1
H8XA H 0.667646 0.166111 0.060681 0.064 Uiso 0.5 1 calc R U P B 1
H8XB H 0.672747 0.183401 0.136823 0.064 Uiso 0.5 1 calc R U P B 1
H8XC H 0.515356 0.193268 0.091612 0.064 Uiso 0.5 1 calc R U P B 1
C9X C 0.417(2) -0.0019(18) 0.1052(11) 0.0424(16) Uiso 0.5 1 d D . P B 1
H9XA H 0.423334 0.017746 0.152120 0.064 Uiso 0.5 1 calc R U P B 1
H9XB H 0.396880 -0.081668 0.090346 0.064 Uiso 0.5 1 calc R U P B 1
H9XC H 0.332059 0.033176 0.085171 0.064 Uiso 0.5 1 calc R U P B 1
C11X C 0.777(2) 0.7777(14) 0.7217(8) 0.041(3) Uiso 0.5 1 d D . P C 2
H11D H 0.866408 0.814742 0.709463 0.061 Uiso 0.5 1 calc R U P C 2
H11E H 0.811456 0.746724 0.759032 0.061 Uiso 0.5 1 calc R U P C 2
H11F H 0.702379 0.830495 0.732733 0.061 Uiso 0.5 1 calc R U P C 2
C12X C 0.724(5) 0.681(3) 0.6009(8) 0.041(3) Uiso 0.5 1 d D . P C 2
H12H H 0.813888 0.641465 0.592512 0.061 Uiso 0.5 1 calc R U P C 2
H12I H 0.738632 0.754404 0.592396 0.061 Uiso 0.5 1 calc R U P C 2
H12J H 0.630956 0.640757 0.572838 0.061 Uiso 0.5 1 calc R U P C 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_
_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
O1A U1A U1A 92.60(18) . 2_665 ?
O1A U1A O2A 178.7(3) . . ?
O1A U1A O3A 91.4(3) . . ?
O1A U1A O4A 88.8(2) . . ?
O1A U1A O4A 95.3(2) . 2_665 ?
O1A U1A N1A 93.8(2) . . ?
O1A U1A N4A 88.8(3) . . ?
O2A U1A U1A 87.44(18) . 2_665 ?
O2A U1A O3A 89.7(3) . . ?
O2A U1A O4A 91.9(2) . . ?
O2A U1A O4A 84.1(2) . 2_665 ?
O2A U1A N1A 85.8(2) . . ?
O2A U1A N4A 89.9(3) . . ?
O3A U1A U1A 124.03(15) . 2_665 ?
O3A U1A O4A 156.1(2) . 2_665 ?
O3A U1A O4A 89.3(2) . . ?
O3A U1A N1A 72.2(2) . . ?
O3A U1A N4A 139.5(2) . . ?
O4A U1A U1A 32.86(13) 2_665 2_665 ?
O4A U1A U1A 35.05(13) . 2_665 ?
O4A U1A O4A 67.9(2) . 2_665 ?
O4A U1A N1A 129.99(19) 2_665 . ?
O4A U1A N1A 161.4(2) . . ?
O4A U1A N4A 63.7(2) 2_665 . ?
O4A U1A N4A 131.1(2) . . ?
N1A U1A U1A 162.41(14) . 2_665 ?
N4A U1A U1A 96.36(15) . 2_665 ?
N4A U1A N1A 67.4(2) . . ?
O1B U1B U1B 92.76(19) . 2_566 ?
O1B U1B O3B 90.3(2) . . ?
O1B U1B O4B 90.1(2) . . ?
O1B U1B O4B 94.3(2) . 2_566 ?
O1B U1B N1B 90.8(2) . . ?
O1B U1B N4B 89.0(2) . . ?
O2B U1B U1B 89.45(19) . 2_566 ?
O2B U1B O1B 177.0(3) . . ?
O2B U1B O3B 90.2(2) . . ?
O2B U1B O4B 92.9(2) . . ?
O2B U1B O4B 86.4(2) . 2_566 ?
O2B U1B N1B 86.5(2) . . ?
O2B U1B N4B 88.6(2) . . ?
O3B U1B U1B 122.98(15) . 2_566 ?
O3B U1B O4B 87.8(2) . . ?
O3B U1B O4B 156.2(2) . 2_566 ?
O3B U1B N1B 70.4(2) . . ?
O3B U1B N4B 139.3(2) . . ?
O4B U1B U1B 35.30(14) . 2_566 ?
O4B U1B U1B 33.53(13) 2_566 2_566 ?
O4B U1B O4B 68.8(2) . 2_566 ?
O4B U1B N1B 158.2(2) . . ?
O4B U1B N1B 132.7(2) 2_566 . ?
O4B U1B N4B 64.3(2) 2_566 . ?
O4B U1B N4B 132.9(2) . . ?
N1B U1B U1B 166.08(16) . 2_566 ?
N4B U1B U1B 97.71(16) . 2_566 ?
N4B U1B N1B 68.9(2) . . ?
C1A O3A U1A 131.5(6) . . ?
U1A O4A U1A 112.1(2) . 2_665 ?
C12A O4A U1A 115.9(4) . 2_665 ?
C12A O4A U1A 123.8(5) . . ?
C1B O3B U1B 138.5(5) . . ?
U1B O4B U1B 111.2(2) . 2_566 ?
C12B O4B U1B 123.6(5) . . ?
C12B O4B U1B 119.1(5) . 2_566 ?
C1 N1 C2 121.2(8) . . ?
C1 N1 C3 120.7(8) . . ?
C2 N1 C3 118.0(8) . . ?
C4 N2 C5 122.2(9) . . ?
C4 N2 C6 120.2(9) . . ?
C6 N2 C5 117.6(8) . . ?
C7 N3 C8X 120.2(17) . . ?
C7 N3 C9X 118.5(15) . . ?
C8X N3 C9X 120.0(17) . . ?
C10 N4 C11 123.6(12) . . ?
C10 N4 C12 127.6(17) . . ?
C10 N4 C11X 114.9(11) . . ?
C10 N4 C12X 117.7(16) . . ?
C12 N4 C11 107.0(18) . . ?
C12X N4 C11X 125.4(18) . . ?
C7A N1A U1A 121.4(5) . . ?
C7A N1A C8A 105.1(7) . . ?
C8A N1A U1A 133.5(6) . . ?
N3A N2A H2A 124.5 . . ?
C7A N2A H2A 124.5 . . ?
C7A N2A N3A 111.1(8) . . ?
C8A N3A N2A 103.1(8) . . ?
C10A N4A U1A 138.4(6) . . ?
C11A N4A U1A 116.4(5) . . ?
C11A N4A C10A 104.1(7) . . ?
C10A N5A N6A 102.7(7) . . ?
N5A N6A H6A 125.0 . . ?
C11A N6A N5A 110.0(7) . . ?
C11A N6A H6A 125.0 . . ?
C7B N1B U1B 122.6(5) . . ?
C7B N1B C8B 104.5(7) . . ?
C8B N1B U1B 132.7(5) . . ?
N3B N2B H2B 124.2 . . ?
C7B N2B H2B 124.2 . . ?
C7B N2B N3B 111.6(7) . . ?
C8B N3B N2B 102.3(7) . . ?
C10B N4B U1B 138.6(6) . . ?
C10B N4B C11B 103.3(7) . . ?
C11B N4B U1B 118.1(5) . . ?
N6B N5B H5B 123.8 . . ?
C10B N5B H5B 123.8 . . ?
C10B N5B N6B 112.4(7) . . ?
C11B N6B N5B 101.7(7) . . ?
C9 N3X C8 121.1(17) . . ?
C7X N3X C8 115.7(17) . . ?
C7X N3X C9 122.6(16) . . ?
O1 C1 N1 125.4(9) . . ?
O1 C1 H1 117.3 . . ?
N1 C1 H1 117.3 . . ?
N1 C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
N1 C3 H3C 109.5 . . ?
N1 C3 H3D 109.5 . . ?
N1 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
O2 C4 N2 126.4(10) . . ?
O2 C4 H4 116.8 . . ?
N2 C4 H4 116.8 . . ?
N2 C5 H5C 109.5 . . ?
N2 C5 H5D 109.5 . . ?
N2 C5 H5E 109.5 . . ?
H5C C5 H5D 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
N2 C6 H6D 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H6B C6 H6D 109.5 . . ?
H6C C6 H6D 109.5 . . ?
O3X C7 N3 120.0(19) . . ?
O3X C7 H7 120.0 . . ?
N3 C7 H7 120.0 . . ?
N3X C8 H8A 109.5 . . ?
N3X C8 H8B 109.5 . . ?
N3X C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3X C9 H9A 109.5 . . ?
N3X C9 H9B 109.5 . . ?
N3X C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 N4 125.3(11) . . ?
O4 C10 H10 117.4 . . ?
N4 C10 H10 117.4 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12E 109.5 . . ?
N4 C12 H12F 109.5 . . ?
N4 C12 H12G 109.5 . . ?
H12E C12 H12F 109.5 . . ?
H12E C12 H12G 109.5 . . ?
H12F C12 H12G 109.5 . . ?
O3A C1A C2A 121.6(9) . . ?
O3A C1A C6A 121.5(9) . . ?
C2A C1A C6A 116.9(9) . . ?
C1A C2A H2AA 118.5 . . ?
C3A C2A C1A 122.9(10) . . ?
C3A C2A H2AA 118.5 . . ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.4(10) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A C3A 119.4(10) . . ?
C5A C4A H4A 120.3 . . ?
C4A C5A H5A 119.1 . . ?
C4A C5A C6A 121.7(10) . . ?
C6A C5A H5A 119.1 . . ?
C1A C6A C7A 120.9(8) . . ?
C5A C6A C1A 119.6(9) . . ?
C5A C6A C7A 119.1(9) . . ?
N1A C7A N2A 107.2(8) . . ?
N1A C7A C6A 129.2(8) . . ?
N2A C7A C6A 123.6(8) . . ?
N1A C8A C9A 123.7(8) . . ?
N3A C8A N1A 113.6(8) . . ?
N3A C8A C9A 122.7(8) . . ?
C8A C9A H9AA 109.2 . . ?
C8A C9A H9AB 109.2 . . ?
C8A C9A C10A 112.0(8) . . ?
H9AA C9A H9AB 107.9 . . ?
C10A C9A H9AA 109.2 . . ?
C10A C9A H9AB 109.2 . . ?
N4A C10A C9A 120.2(8) . . ?
N5A C10A N4A 113.0(8) . . ?
N5A C10A C9A 126.6(8) . . ?
N4A C11A C12A 119.4(7) . 2_665 ?
N6A C11A N4A 110.1(7) . . ?
N6A C11A C12A 130.5(8) . 2_665 ?
O4A C12A C11A 106.8(7) . 2_665 ?
O4A C12A H12A 110.4 . . ?
O4A C12A H12B 110.4 . . ?
C11A C12A H12A 110.4 2_665 . ?
C11A C12A H12B 110.4 2_665 . ?
H12A C12A H12B 108.6 . . ?
O3B C1B C2B 120.1(8) . . ?
O3B C1B C6B 121.0(8) . . ?
C2B C1B C6B 118.9(9) . . ?
C1B C2B H2BA 119.4 . . ?
C1B C2B C3B 121.1(9) . . ?
C3B C2B H2BA 119.4 . . ?
C2B C3B H3B 120.1 . . ?
C2B C3B C4B 119.9(10) . . ?
C4B C3B H3B 120.1 . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B C3B 120.3(10) . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B H5BA 119.9 . . ?
C4B C5B C6B 120.2(9) . . ?
C6B C5B H5BA 119.9 . . ?
C1B C6B C5B 119.4(9) . . ?
C1B C6B C7B 120.9(8) . . ?
C5B C6B C7B 119.6(8) . . ?
N1B C7B C6B 130.1(8) . . ?
N2B C7B N1B 107.4(7) . . ?
N2B C7B C6B 122.5(8) . . ?
N1B C8B C9B 124.7(8) . . ?
N3B C8B N1B 114.2(8) . . ?
N3B C8B C9B 121.0(8) . . ?
C8B C9B H9BA 108.8 . . ?
C8B C9B H9BB 108.8 . . ?
C8B C9B C10B 113.7(7) . . ?
H9BA C9B H9BB 107.7 . . ?
C10B C9B H9BA 108.8 . . ?
C10B C9B H9BB 108.8 . . ?
N4B C10B C9B 123.1(8) . . ?
N5B C10B N4B 109.0(8) . . ?
N5B C10B C9B 127.8(7) . . ?
N4B C11B C12B 118.3(7) . 2_566 ?
N6B C11B N4B 113.6(7) . . ?
N6B C11B C12B 128.1(8) . 2_566 ?
O4B C12B C11B 107.5(7) . 2_566 ?
O4B C12B H12C 110.2 . . ?
O4B C12B H12D 110.2 . . ?
C11B C12B H12C 110.2 2_566 . ?
C11B C12B H12D 110.2 2_566 . ?
H12C C12B H12D 108.5 . . ?
O3 C7X N3X 116.4(18) . . ?
O3 C7X H7X 121.8 . . ?
N3X C7X H7X 121.8 . . ?
N3 C8X H8XA 109.5 . . ?
N3 C8X H8XB 109.5 . . ?
N3 C8X H8XC 109.5 . . ?
H8XA C8X H8XB 109.5 . . ?
H8XA C8X H8XC 109.5 . . ?
H8XB C8X H8XC 109.5 . . ?
N3 C9X H9XA 109.5 . . ?
N3 C9X H9XB 109.5 . . ?
N3 C9X H9XC 109.5 . . ?
H9XA C9X H9XB 109.5 . . ?
H9XA C9X H9XC 109.5 . . ?
H9XB C9X H9XC 109.5 . . ?
N4 C11X H11D 109.5 . . ?
N4 C11X H11E 109.5 . . ?
N4 C11X H11F 109.5 . . ?
H11D C11X H11E 109.5 . . ?
H11D C11X H11F 109.5 . . ?
H11E C11X H11F 109.5 . . ?
N4 C12X H12H 109.5 . . ?
N4 C12X H12I 109.5 . . ?
N4 C12X H12J 109.5 . . ?
H12H C12X H12I 109.5 . . ?
H12H C12X H12J 109.5 . . ?
H12I C12X H12J 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
U1A U1A 3.9569(7) 2_665 yes
U1B U1B 3.9378(6) 2_566 yes
U1A O1A 1.770(6) . ?
U1A O2A 1.781(6) . ?
U1A O3A 2.237(6) . ?
U1A O4A 2.453(5) 2_665 ?
U1A O4A 2.317(5) . ?
U1A N1A 2.563(6) . ?
U1A N4A 2.506(7) . ?
U1B O1B 1.790(6) . ?
U1B O2B 1.783(5) . ?
U1B O3B 2.220(6) . ?
U1B O4B 2.440(6) 2_566 ?
U1B O4B 2.333(6) . ?
U1B N1B 2.593(7) . ?
U1B N4B 2.493(7) . ?
O1 C1 1.241(10) . ?
O2 C4 1.212(11) . ?
O3 C7X 1.217(10) . ?
O4 C10 1.244(11) . ?
O3A C1A 1.334(11) . ?
O4A C12A 1.416(9) . ?
O3B C1B 1.313(10) . ?
O4B C12B 1.414(9) . ?
O3X C7 1.206(10) . ?
N1 C1 1.320(11) . ?
N1 C2 1.445(12) . ?
N1 C3 1.470(11) . ?
N2 C4 1.315(11) . ?
N2 C5 1.462(11) . ?
N2 C6 1.452(12) . ?
N3 C7 1.459(10) . ?
N3 C8X 1.480(10) . ?
N3 C9X 1.487(10) . ?
N4 C10 1.287(12) . ?
N4 C11 1.463(11) . ?
N4 C12 1.456(11) . ?
N4 C11X 1.458(11) . ?
N4 C12X 1.457(10) . ?
N1A C7A 1.346(11) . ?
N1A C8A 1.373(11) . ?
N2A H2A 0.8800 . ?
N2A N3A 1.372(10) . ?
N2A C7A 1.358(11) . ?
N3A C8A 1.314(11) . ?
N4A C10A 1.360(10) . ?
N4A C11A 1.321(10) . ?
N5A N6A 1.379(9) . ?
N5A C10A 1.314(10) . ?
N6A H6A 0.8800 . ?
N6A C11A 1.303(10) . ?
N1B C7B 1.347(11) . ?
N1B C8B 1.376(10) . ?
N2B H2B 0.8800 . ?
N2B N3B 1.378(10) . ?
N2B C7B 1.345(10) . ?
N3B C8B 1.311(11) . ?
N4B C10B 1.339(10) . ?
N4B C11B 1.362(10) . ?
N5B H5B 0.8800 . ?
N5B N6B 1.350(10) . ?
N5B C10B 1.300(10) . ?
N6B C11B 1.329(10) . ?
N3X C8 1.485(10) . ?
N3X C9 1.482(10) . ?
N3X C7X 1.443(10) . ?
C1 H1 0.9500 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C4 H4 0.9500 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C12 H12G 0.9800 . ?
C1A C2A 1.392(13) . ?
C1A C6A 1.417(13) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.372(14) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.394(15) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.365(14) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.394(13) . ?
C6A C7A 1.458(12) . ?
C8A C9A 1.478(12) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.484(11) . ?
C11A C12A 1.511(11) 2_665 ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C1B C2B 1.379(12) . ?
C1B C6B 1.398(12) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.382(13) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.384(13) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.360(13) . ?
C5B H5BA 0.9500 . ?
C5B C6B 1.413(12) . ?
C6B C7B 1.459(12) . ?
C8B C9B 1.485(12) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.495(12) . ?
C11B C12B 1.493(11) 2_566 ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C7X H7X 0.9500 . ?
C8X H8XA 0.9800 . ?
C8X H8XB 0.9800 . ?
C8X H8XC 0.9800 . ?
C9X H9XA 0.9800 . ?
C9X H9XB 0.9800 . ?
C9X H9XC 0.9800 . ?
C11X H11D 0.9800 . ?
C11X H11E 0.9800 . ?
C11X H11F 0.9800 . ?
C12X H12H 0.9800 . ?
C12X H12I 0.9800 . ?
C12X H12J 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
_geom_hbond_publ_flag
N2A H2A O3 0.88 1.83 2.694(16) 167.7 2_576 yes
N2A H2A O3X 0.88 1.93 2.799(17) 169.6 1_465 yes
N6A H6A O4 0.88 1.78 2.626(10) 161.3 1_554 yes
N2B H2B O1 0.88 1.93 2.770(10) 160.4 2_676 yes
N5B H5B O2 0.88 1.86 2.708(9) 160.4 . yes
C1 H1 N4B 0.95 2.64 3.447(12) 142.8 . yes
C3 H3C O2B 0.98 2.60 3.513(12) 155.0 . yes
C5 H5D O1A 0.98 2.59 3.283(12) 127.4 2_665 yes
C7 H7 O2A 0.95 2.64 3.55(2) 161.5 1_545 yes
C8 H8C O2A 0.98 2.47 3.45(2) 177.1 1_556 yes
C12 H12E O4B 0.98 2.59 3.39(4) 138.1 1_655 yes
C12 H12G O1B 0.98 2.63 3.44(3) 140.7 2_666 yes
C9A H9AB O3A 0.99 2.63 3.572(11) 159.3 2_565 yes
C9B H9BA O1B 0.99 2.40 3.382(10) 171.8 2_666 yes
C12B H12C N5A 0.99 2.70 3.501(12) 138.5 1_556 yes
C7X H7X O2A 0.95 2.41 3.30(2) 155.7 2_676 yes
C8X H8XA O2A 0.98 2.65 3.26(2) 120.5 2_665 yes
C9X H9XC O3X 0.98 2.49 3.19(3) 128.5 2_655 yes
C12X H12H O4B 0.98 2.44 3.41(4) 168.0 1_655 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
U1A O3A C1A C2A -134.1(8) . . . . ?
U1A O3A C1A C6A 46.1(12) . . . . ?
U1A O4A C12A C11A 44.7(8) 2_665 . . 2_665 ?
U1A O4A C12A C11A -169.6(5) . . . 2_665 ?
U1A N1A C7A N2A 179.4(5) . . . . ?
U1A N1A C7A C6A -2.9(12) . . . . ?
U1A N1A C8A N3A -178.1(6) . . . . ?
U1A N1A C8A C9A 0.7(13) . . . . ?
U1A N4A C10A N5A 164.5(6) . . . . ?
U1A N4A C10A C9A -11.3(14) . . . . ?
U1A N4A C11A N6A -169.1(6) . . . . ?
U1A N4A C11A C12A 10.7(10) . . . 2_665 ?
U1B O3B C1B C2B 135.5(8) . . . . ?
U1B O3B C1B C6B -44.2(12) . . . . ?
U1B O4B C12B C11B -40.7(8) 2_566 . . 2_566 ?
U1B O4B C12B C11B 169.2(5) . . . 2_566 ?
U1B N1B C7B N2B -174.0(5) . . . . ?
U1B N1B C7B C6B 6.4(12) . . . . ?
U1B N1B C8B N3B 173.8(5) . . . . ?
U1B N1B C8B C9B -10.6(12) . . . . ?
U1B N4B C10B N5B 180.0(6) . . . . ?
U1B N4B C10B C9B 3.0(13) . . . . ?
U1B N4B C11B N6B -179.5(5) . . . . ?
U1B N4B C11B C12B -0.5(9) . . . 2_566 ?
O3A C1A C2A C3A 179.4(9) . . . . ?
O3A C1A C6A C5A -179.5(8) . . . . ?
O3A C1A C6A C7A 7.2(13) . . . . ?
O3B C1B C2B C3B -179.5(8) . . . . ?
O3B C1B C6B C5B -178.4(8) . . . . ?
O3B C1B C6B C7B -3.3(12) . . . . ?
N1A C8A C9A C10A -46.8(12) . . . . ?
N2A N3A C8A N1A -1.9(10) . . . . ?
N2A N3A C8A C9A 179.2(8) . . . . ?
N3A N2A C7A N1A -0.9(10) . . . . ?
N3A N2A C7A C6A -178.8(8) . . . . ?
N3A C8A C9A C10A 132.0(9) . . . . ?
N5A N6A C11A N4A 0.5(10) . . . . ?
N5A N6A C11A C12A -179.4(8) . . . 2_665 ?
N6A N5A C10A N4A 2.2(10) . . . . ?
N6A N5A C10A C9A 177.6(8) . . . . ?
N1B C8B C9B C10B 45.5(11) . . . . ?
N2B N3B C8B N1B -0.4(9) . . . . ?
N2B N3B C8B C9B -176.2(7) . . . . ?
N3B N2B C7B N1B -1.1(10) . . . . ?
N3B N2B C7B C6B 178.5(7) . . . . ?
N3B C8B C9B C10B -139.1(8) . . . . ?
N5B N6B C11B N4B -0.9(9) . . . . ?
N5B N6B C11B C12B -179.7(8) . . . 2_566 ?
N6B N5B C10B N4B 0.2(10) . . . . ?
N6B N5B C10B C9B 177.0(8) . . . . ?
C2 N1 C1 O1 3.0(16) . . . . ?
C3 N1 C1 O1 -179.2(10) . . . . ?
C5 N2 C4 O2 -178.7(10) . . . . ?
C6 N2 C4 O2 0.3(16) . . . . ?
C8 N3X C7X O3 7(4) . . . . ?
C9 N3X C7X O3 179(3) . . . . ?
C11 N4 C10 O4 16.2(19) . . . . ?
C12 N4 C10 O4 179(2) . . . . ?
C1A C2A C3A C4A -0.4(16) . . . . ?
C1A C6A C7A N1A -25.2(14) . . . . ?
C1A C6A C7A N2A 152.1(9) . . . . ?
C2A C1A C6A C5A 0.7(13) . . . . ?
C2A C1A C6A C7A -172.6(8) . . . . ?
C2A C3A C4A C5A 1.5(16) . . . . ?
C3A C4A C5A C6A -1.6(16) . . . . ?
C4A C5A C6A C1A 0.5(15) . . . . ?
C4A C5A C6A C7A 173.9(9) . . . . ?
C5A C6A C7A N1A 161.4(9) . . . . ?
C5A C6A C7A N2A -21.2(14) . . . . ?
C6A C1A C2A C3A -0.7(14) . . . . ?
C7A N1A C8A N3A 1.4(10) . . . . ?
C7A N1A C8A C9A -179.7(8) . . . . ?
C7A N2A N3A C8A 1.7(10) . . . . ?
C8A N1A C7A N2A -0.2(9) . . . . ?
C8A N1A C7A C6A 177.4(9) . . . . ?
C8A C9A C10A N4A 51.8(11) . . . . ?
C8A C9A C10A N5A -123.4(10) . . . . ?
C10A N4A C11A N6A 0.9(10) . . . . ?
C10A N4A C11A C12A -179.3(8) . . . 2_665 ?
C10A N5A N6A C11A -1.6(10) . . . . ?
C11A N4A C10A N5A -2.0(10) . . . . ?
C11A N4A C10A C9A -177.7(8) . . . . ?
C1B C2B C3B C4B -2.1(15) . . . . ?
C1B C6B C7B N1B 16.0(14) . . . . ?
C1B C6B C7B N2B -163.6(8) . . . . ?
C2B C1B C6B C5B 1.9(13) . . . . ?
C2B C1B C6B C7B 177.0(8) . . . . ?
C2B C3B C4B C5B 1.9(15) . . . . ?
C3B C4B C5B C6B 0.3(15) . . . . ?
C4B C5B C6B C1B -2.1(14) . . . . ?
C4B C5B C6B C7B -177.4(9) . . . . ?
C5B C6B C7B N1B -168.8(9) . . . . ?
C5B C6B C7B N2B 11.6(13) . . . . ?
C6B C1B C2B C3B 0.3(14) . . . . ?
C7B N1B C8B N3B -0.2(10) . . . . ?
C7B N1B C8B C9B 175.4(8) . . . . ?
C7B N2B N3B C8B 0.9(9) . . . . ?
C8B N1B C7B N2B 0.8(9) . . . . ?
C8B N1B C7B C6B -178.8(8) . . . . ?
C8B C9B C10B N4B -42.4(11) . . . . ?
C8B C9B C10B N5B 141.3(9) . . . . ?
C10B N4B C11B N6B 1.0(9) . . . . ?
C10B N4B C11B C12B 180.0(7) . . . 2_566 ?
C10B N5B N6B C11B 0.4(9) . . . . ?
C11B N4B C10B N5B -0.7(9) . . . . ?
C11B N4B C10B C9B -177.7(7) . . . . ?
C8X N3 C7 O3X 10(4) . . . . ?
C9X N3 C7 O3X 177(3) . . . . ?
C11X N4 C10 O4 -16.1(17) . . . . ?
C12X N4 C10 O4 179(2) . . . . ?
