#------------------------------------------------------------------------------
#$Date: 2021-12-15 11:08:30 +0200 (Wed, 15 Dec 2021) $
#$Revision: 271440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565765.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_1565765
loop_
_publ_author_name
'Savchenkov, Anton V.'
'Vologzhanina, Anna V.'
'Pushkin, Denis V.'
'Serezhkina, Larisa B.'
'Serezhkin, Viktor N.'
_publ_section_title
;
 Highly conjugated systems with pedal motion in uranyl crotonate compounds
 with 1,2-bis(4-pyridyl)ethylene as a neutral ligand or a counter cation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119089
_journal_paper_doi               10.1016/j.ica.2019.119089
_journal_volume                  498
_journal_year                    2019
_chemical_formula_moiety
'2(C12 H15 O8 U), C8 H14 O8 U, 2(H O), 2(C12 H12 N2)'
_chemical_formula_sum            'C56 H70 N4 O26 U3'
_chemical_formula_weight         1929.25
_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
_cell_angle_alpha                104.352(2)
_cell_angle_beta                 103.862(2)
_cell_angle_gamma                103.053(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1617(9)
_cell_length_b                   11.2210(10)
_cell_length_c                   16.7560(15)
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.391
_cell_measurement_theta_min      2.016
_cell_volume                     1712.4(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23434
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.610
_diffrn_reflns_theta_min         1.966
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    7.154
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0916 before and 0.0411 after correction. The Ratio of minimum to maximum transmission is 0.7637. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       prism
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.895
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         10446
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0614P)²+1.0808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7146
_reflns_number_total             10446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2019-498-119089.cif
_cod_data_source_block           mo_231_293_0m
_cod_database_code               1565765
_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   0.507
_shelx_estimated_absorpt_t_min   0.268
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H12E-H12D
 1.3 with sigma of 0.02
 H12E-O12
 0.85 with sigma of 0.02
 H12D-O12
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(O13) = Uanis(O14)
4. Others
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=1-FVAR(1)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 FVAR(1)
 Fixed Sof: O13(0.5) H13(0.5) O14(0.5) H14B(0.5) C18A(0.45) H18A(0.45)
 C018(0.55) H018(0.55)
5.a Riding coordinates:
 O13(H13), O14(H14B)
5.b Rotating group:
 O12(H12D,H12E)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15),
 C14A(H14A), C15A(H15A), N1(H1), C17(H17), C18(H18), C20(H20), C21(H21),
 C22(H22), N2(H2A), C18A(H18A), C018(H018), C23(H23), C24(H24), C26(H26),
 C27(H27)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C16A(H16D,H16E,H16F)
;
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 0.55288(3) 0.83295(2) 0.71053(2) 0.02242(8) Uani 1 1 d . . . . .
O1 O 0.4610(6) 0.7964(5) 0.7822(3) 0.0349(12) Uani 1 1 d . . . . .
O2 O 0.6470(5) 0.8683(5) 0.6395(3) 0.0352(12) Uani 1 1 d . . . . .
O3 O 0.3223(5) 0.7507(4) 0.5949(3) 0.0332(11) Uani 1 1 d . . . . .
O4 O 0.4390(5) 0.6104(5) 0.6061(3) 0.0337(11) Uani 1 1 d . . . . .
O5 O 0.6857(5) 0.6844(4) 0.7503(3) 0.0291(11) Uani 1 1 d . . . . .
O6 O 0.7809(5) 0.8896(4) 0.8244(3) 0.0353(12) Uani 1 1 d . . . . .
O7 O 0.6380(6) 1.0631(5) 0.8003(3) 0.0379(13) Uani 1 1 d . . . . .
O8 O 0.4366(5) 1.0021(4) 0.6979(3) 0.0291(10) Uani 1 1 d . . . . .
C1 C 0.3273(8) 0.6358(7) 0.5690(4) 0.0305(15) Uani 1 1 d . . . . .
C2 C 0.2070(8) 0.5384(7) 0.4993(5) 0.0313(15) Uani 1 1 d . . . . .
H2 H 0.120682 0.558875 0.483321 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2108(8) 0.4229(7) 0.4568(5) 0.0343(16) Uani 1 1 d . . . . .
H3 H 0.297095 0.402902 0.474081 0.041 Uiso 1 1 calc R . . . .
C4 C 0.0911(9) 0.3221(7) 0.3844(5) 0.0407(19) Uani 1 1 d . . . . .
H4A H 0.118169 0.305900 0.331326 0.061 Uiso 1 1 calc GR . . . .
H4B H 0.006830 0.351876 0.375208 0.061 Uiso 1 1 calc GR . . . .
H4C H 0.069557 0.242131 0.399171 0.061 Uiso 1 1 calc GR . . . .
C5 C 0.7865(7) 0.7745(6) 0.8120(4) 0.0266(14) Uani 1 1 d . . . . .
C6 C 0.8996(7) 0.7445(6) 0.8683(4) 0.0262(14) Uani 1 1 d . . . . .
H6 H 0.893818 0.656557 0.860802 0.031 Uiso 1 1 calc R . . . .
C7 C 1.0107(8) 0.8357(7) 0.9298(5) 0.0307(15) Uani 1 1 d . . . . .
H7 H 1.016286 0.923058 0.934940 0.037 Uiso 1 1 calc R . . . .
C8 C 1.1260(9) 0.8117(8) 0.9908(5) 0.044(2) Uani 1 1 d . . . . .
H8A H 1.112164 0.718648 0.976102 0.066 Uiso 1 1 calc GR . . . .
H8B H 1.123968 0.845652 1.050199 0.066 Uiso 1 1 calc GR . . . .
H8C H 1.218048 0.854943 0.986547 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.5302(7) 1.0908(6) 0.7623(4) 0.0268(14) Uani 1 1 d . . . . .
C10 C 0.5087(7) 1.2165(6) 0.7917(5) 0.0297(15) Uani 1 1 d . . . . .
H10 H 0.426233 1.231397 0.760273 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6005(9) 1.3108(7) 0.8610(5) 0.0390(18) Uani 1 1 d . . . . .
H11 H 0.679888 1.293525 0.893867 0.047 Uiso 1 1 calc R . . . .
C12 C 0.5848(10) 1.4447(7) 0.8902(6) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.498562 1.448405 0.850698 0.082 Uiso 1 1 calc GR . . . .
H12B H 0.667872 1.508652 0.889731 0.082 Uiso 1 1 calc GR . . . .
H12C H 0.577847 1.463472 0.949122 0.082 Uiso 1 1 calc GR . . . .
U2 U 0.000000 1.000000 0.500000 0.02398(9) Uani 1 2 d S T P A .
O9 O -0.1256(5) 0.9540(5) 0.5518(3) 0.0349(12) Uani 1 1 d . . . . .
O10 O -0.1601(6) 0.8381(5) 0.3605(4) 0.0443(14) Uani 1 1 d . . . . .
O11 O -0.0089(6) 0.7718(5) 0.4419(4) 0.0436(14) Uani 1 1 d . . . . .
O12 O 0.1699(5) 0.9255(5) 0.5896(3) 0.0382(13) Uani 1 1 d D . . . .
H12D H 0.197828 0.860175 0.592148 0.057 Uiso 1 1 d DGR . . . .
H12E H 0.258844 0.945742 0.614759 0.057 Uiso 1 1 d DGR . . . .
C13 C -0.1054(8) 0.7502(8) 0.3701(6) 0.047(2) Uani 1 1 d . . . . .
C14 C -0.1462(16) 0.6085(15) 0.3164(10) 0.028(3) Uiso 0.482(15) 1 d . . . A 1
H14 H -0.124365 0.545933 0.342130 0.033 Uiso 0.482(15) 1 calc R . . A 1
C15 C -0.2117(17) 0.5768(15) 0.2343(10) 0.033(4) Uiso 0.482(15) 1 d . . . A 1
H15 H -0.241376 0.641227 0.213968 0.040 Uiso 0.482(15) 1 calc R . . A 1
C16 C -0.245(2) 0.4468(16) 0.1682(11) 0.042(5) Uiso 0.482(15) 1 d . . . A 1
H16A H -0.187692 0.454251 0.129227 0.063 Uiso 0.482(15) 1 calc GR . . A 1
H16B H -0.346179 0.416270 0.134557 0.063 Uiso 0.482(15) 1 calc GR . . A 1
H16C H -0.222746 0.385334 0.197878 0.063 Uiso 0.482(15) 1 calc GR . . A 1
C14A C -0.1606(17) 0.6375(16) 0.2875(12) 0.037(4) Uiso 0.518(15) 1 d . . . A 2
H14A H -0.216560 0.641687 0.234586 0.045 Uiso 0.518(15) 1 calc R . . A 2
C15A C -0.1259(16) 0.5312(15) 0.2934(10) 0.038(4) Uiso 0.518(15) 1 d . . . A 2
H15A H -0.064860 0.535400 0.347413 0.046 Uiso 0.518(15) 1 calc R . . A 2
C16A C -0.175(2) 0.4092(16) 0.2227(11) 0.050(5) Uiso 0.518(15) 1 d . . . A 2
H16D H -0.249898 0.412663 0.174688 0.075 Uiso 0.518(15) 1 calc GR . . A 2
H16E H -0.213458 0.338522 0.243318 0.075 Uiso 0.518(15) 1 calc GR . . A 2
H16F H -0.095509 0.394544 0.202607 0.075 Uiso 0.518(15) 1 calc GR . . A 2
O13 O 0.9081(12) 1.2110(11) 0.7909(7) 0.0437(18) Uani 0.5 1 d . U . . .
H13 H 0.828566 1.163203 0.788646 0.065 Uiso 0.5 1 d R . . . .
O14 O 0.9430(12) 1.4612(10) 0.8874(8) 0.0437(18) Uani 0.5 1 d . . . . .
H14B H 0.959651 1.405423 0.849705 0.065 Uiso 0.5 1 d R . . . .
N1 N 0.6317(7) 0.4260(5) 0.6722(4) 0.0319(13) Uani 1 1 d . . . . .
H1 H 0.647943 0.507227 0.702004 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5021(8) 0.3574(6) 0.6200(4) 0.0305(15) Uani 1 1 d . . . . .
H17 H 0.427948 0.396388 0.616432 0.037 Uiso 1 1 calc R . . . .
C18 C 0.4725(8) 0.2323(6) 0.5714(4) 0.0284(15) Uani 1 1 d . . . . .
H18 H 0.378909 0.184089 0.534131 0.034 Uiso 1 1 calc R . . . .
C19 C 0.5835(7) 0.1756(6) 0.5772(4) 0.0235(13) Uani 1 1 d . . . . .
C20 C 0.7157(8) 0.2488(7) 0.6331(5) 0.0356(17) Uani 1 1 d . . . . .
H20 H 0.791960 0.212487 0.638938 0.043 Uiso 1 1 calc R . . . .
C21 C 0.7387(9) 0.3740(8) 0.6806(6) 0.0430(19) Uani 1 1 d . . . . .
H21 H 0.830497 0.424204 0.719621 0.052 Uiso 1 1 calc R . . . .
C22 C 0.5631(7) 0.0413(6) 0.5266(4) 0.0235(13) Uani 1 1 d . . . . .
H22 H 0.644140 0.011438 0.532025 0.028 Uiso 1 1 calc R . . . .
N2 N 1.1433(8) 1.1434(7) 0.8577(5) 0.0469(18) Uani 1 1 d . . . . .
H2A H 1.075182 1.170889 0.832329 0.056 Uiso 1 1 calc R . . . .
C18A C 1.516(2) 0.951(2) 0.9884(15) 0.049(5) Uiso 0.45 1 d . . . B 2
H18A H 1.471371 0.886375 0.933270 0.059 Uiso 0.45 1 calc R . . B 2
C018 C 1.4547(16) 0.9808(15) 0.9572(10) 0.039(3) Uiso 0.55 1 d . . . C 1
H018 H 1.457605 0.909568 0.913700 0.047 Uiso 0.55 1 calc R . . C 1
C23 C 1.1700(10) 1.0389(8) 0.8133(6) 0.045(2) Uani 1 1 d . . . . .
H23 H 1.115660 0.995649 0.754087 0.054 Uiso 1 1 calc R . . . .
C24 C 1.2727(10) 0.9945(9) 0.8515(7) 0.052(2) Uani 1 1 d . . . . .
H24 H 1.288527 0.919826 0.818801 0.062 Uiso 1 1 calc R . . . .
C25 C 1.3547(10) 1.0548(11) 0.9365(7) 0.059(3) Uani 1 1 d . . . . .
C26 C 1.3265(10) 1.1648(11) 0.9818(6) 0.062(3) Uani 1 1 d . . . . .
H26 H 1.380542 1.210487 1.040756 0.074 Uiso 1 1 calc R . . . .
C27 C 1.2210(11) 1.2050(10) 0.9404(6) 0.056(2) Uani 1 1 d . . . . .
H27 H 1.202281 1.279114 0.971298 0.067 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 U1 O2 179.0(2) . .
O1 U1 O3 88.1(2) . .
O1 U1 O4 91.6(2) . .
O1 U1 O5 85.77(19) . .
O1 U1 O6 90.2(2) . .
O1 U1 O7 89.5(2) . .
O1 U1 O8 89.11(19) . .
O1 U1 C1 89.3(2) . .
O1 U1 C5 87.3(2) . .
O1 U1 C9 88.4(2) . .
O2 U1 O3 92.6(2) . .
O2 U1 O4 88.2(2) . .
O2 U1 O5 93.25(19) . .
O2 U1 O6 89.0(2) . .
O2 U1 O7 90.8(2) . .
O2 U1 O8 91.83(19) . .
O2 U1 C1 91.1(2) . .
O2 U1 C5 91.8(2) . .
O2 U1 C9 92.3(2) . .
O3 U1 O4 52.55(15) . .
O3 U1 O5 121.12(15) . .
O3 U1 O7 118.95(15) . .
O3 U1 O8 67.03(15) . .
O3 U1 C1 26.08(16) . .
O3 U1 C5 147.50(17) . .
O3 U1 C9 92.91(17) . .
O4 U1 C1 26.49(17) . .
O4 U1 C5 95.45(17) . .
O4 U1 C9 145.43(17) . .
O5 U1 O4 69.15(15) . .
O5 U1 C1 95.27(17) . .
O5 U1 C5 26.42(17) . .
O5 U1 C9 145.16(17) . .
O6 U1 O3 173.55(15) . .
O6 U1 O4 121.31(15) . .
O6 U1 O5 52.52(15) . .
O6 U1 O7 67.25(15) . .
O6 U1 O8 119.19(15) . .
O6 U1 C1 147.71(17) . .
O6 U1 C5 26.11(16) . .
O6 U1 C9 93.26(17) . .
O7 U1 O4 171.35(15) . .
O7 U1 O5 119.49(15) . .
O7 U1 O8 51.94(15) . .
O7 U1 C1 145.02(17) . .
O7 U1 C5 93.17(17) . .
O7 U1 C9 26.03(17) . .
O8 U1 O4 119.50(16) . .
O8 U1 O5 170.13(15) . .
O8 U1 C1 93.09(17) . .
O8 U1 C5 144.96(17) . .
O8 U1 C9 25.93(17) . .
C1 U1 C5 121.68(19) . .
C1 U1 C9 118.99(19) . .
C5 U1 C9 119.07(19) . .
C1 O3 U1 95.5(4) . .
C1 O4 U1 93.8(4) . .
C5 O5 U1 94.1(3) . .
C5 O6 U1 95.8(4) . .
C9 O7 U1 95.4(4) . .
C9 O8 U1 95.3(4) . .
O3 C1 U1 58.4(3) . .
O3 C1 O4 118.0(6) . .
O3 C1 C2 119.2(6) . .
O4 C1 U1 59.7(4) . .
O4 C1 C2 122.7(6) . .
C2 C1 U1 176.7(5) . .
C3 C2 C1 124.0(7) . .
C2 C3 C4 125.5(7) . .
O5 C5 U1 59.5(3) . .
O5 C5 C6 120.9(6) . .
O6 C5 U1 58.1(3) . .
O6 C5 O5 117.6(5) . .
O6 C5 C6 121.5(6) . .
C6 C5 U1 175.7(5) . .
C7 C6 C5 122.7(6) . .
C6 C7 C8 125.3(7) . .
O7 C9 U1 58.6(3) . .
O7 C9 C10 122.9(6) . .
O8 C9 U1 58.7(3) . .
O8 C9 O7 117.2(6) . .
O8 C9 C10 119.8(6) . .
C10 C9 U1 174.7(5) . .
C11 C10 C9 122.2(6) . .
C10 C11 C12 123.2(7) . .
O9 U2 O9 180.0 . 2_576
O9 U2 O10 89.8(2) 2_576 .
O9 U2 O10 90.2(2) . .
O9 U2 O10 90.2(2) 2_576 2_576
O9 U2 O10 89.8(2) . 2_576
O9 U2 O11 90.1(2) 2_576 2_576
O9 U2 O11 90.1(2) . .
O9 U2 O11 89.9(2) 2_576 .
O9 U2 O11 89.9(2) . 2_576
O9 U2 O12 89.5(2) . 2_576
O9 U2 O12 89.5(2) 2_576 .
O9 U2 O12 90.5(2) 2_576 2_576
O9 U2 O12 90.5(2) . .
O9 U2 C13 88.6(2) . 2_576
O9 U2 C13 88.6(2) 2_576 .
O9 U2 C13 91.4(2) . .
O9 U2 C13 91.4(2) 2_576 2_576
O10 U2 O10 180.0 . 2_576
O10 U2 C13 154.0(2) . 2_576
O10 U2 C13 26.0(2) 2_576 2_576
O10 U2 C13 154.0(2) 2_576 .
O10 U2 C13 26.0(2) . .
O11 U2 O10 127.60(19) . 2_576
O11 U2 O10 52.40(19) . .
O11 U2 O10 52.40(19) 2_576 2_576
O11 U2 O10 127.60(19) 2_576 .
O11 U2 O11 180.0 . 2_576
O11 U2 C13 26.5(2) 2_576 2_576
O11 U2 C13 153.5(2) 2_576 .
O11 U2 C13 153.5(2) . 2_576
O11 U2 C13 26.5(2) . .
O12 U2 O10 116.00(18) 2_576 2_576
O12 U2 O10 64.00(18) . 2_576
O12 U2 O10 64.00(18) 2_576 .
O12 U2 O10 116.00(18) . .
O12 U2 O11 63.61(18) . .
O12 U2 O11 116.39(19) 2_576 .
O12 U2 O11 116.39(19) . 2_576
O12 U2 O11 63.61(18) 2_576 2_576
O12 U2 O12 180.0 2_576 .
O12 U2 C13 89.9(2) . 2_576
O12 U2 C13 90.1(2) . .
O12 U2 C13 89.9(2) 2_576 .
O12 U2 C13 90.1(2) 2_576 2_576
C13 U2 C13 180.0 2_576 .
C13 O10 U2 94.6(5) . .
C13 O11 U2 94.2(5) . .
H12D O12 U2 143.4 . .
H12E O12 U2 139.9 . .
H12E O12 H12D 67.2 . .
O10 C13 U2 59.4(4) . .
O10 C13 O11 118.5(7) . .
O10 C13 C14 131.7(10) . .
O10 C13 C14A 110.4(10) . .
O11 C13 U2 59.3(4) . .
O11 C13 C14 109.1(9) . .
O11 C13 C14A 130.8(10) . .
C14 C13 U2 168.1(9) . .
C14A C13 U2 166.5(9) . .
C15 C14 C13 117.4(15) . .
C14 C15 C16 125.8(15) . .
C15A C14A C13 115.7(15) . .
C14A C15A C16A 124.6(15) . .
C17 N1 C21 121.2(6) . .
N1 C17 C18 121.5(6) . .
C17 C18 C19 118.7(7) . .
C18 C19 C22 123.0(6) . .
C20 C19 C18 118.1(6) . .
C20 C19 C22 118.8(6) . .
C21 C20 C19 120.4(7) . .
N1 C21 C20 120.0(7) . .
C22 C22 C19 124.0(7) 2_656 .
C27 N2 C23 119.3(7) . .
C18A C18A C25 111(3) 2_877 2_877
C018 C018 C25 118.1(18) 2_877 .
N2 C23 C24 121.1(9) . .
C23 C24 C25 121.3(9) . .
C018 C25 C18A 36.0(8) . 2_877
C24 C25 C18A 143.1(11) . 2_877
C24 C25 C018 107.1(10) . .
C24 C25 C26 116.9(8) . .
C26 C25 C18A 100.0(11) . 2_877
C26 C25 C018 136.0(11) . .
C27 C26 C25 119.4(9) . .
N2 C27 C26 122.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.758(5) .
U1 O2 1.760(5) .
U1 O3 2.462(5) .
U1 O4 2.489(5) .
U1 O5 2.486(4) .
U1 O6 2.455(5) .
U1 O7 2.474(5) .
U1 O8 2.477(4) .
U1 C1 2.877(7) .
U1 C5 2.878(6) .
U1 C9 2.886(6) .
O3 C1 1.271(8) .
O4 C1 1.286(8) .
O5 C5 1.283(8) .
O6 C5 1.273(7) .
O7 C9 1.272(8) .
O8 C9 1.268(8) .
C1 C2 1.460(10) .
C2 C3 1.329(10) .
C3 C4 1.491(10) .
C5 C6 1.461(8) .
C6 C7 1.335(10) .
C7 C8 1.481(10) .
C9 C10 1.458(9) .
C10 C11 1.328(10) .
C11 C12 1.518(10) .
U2 O9 1.762(5) .
U2 O9 1.762(5) 2_576
U2 O10 2.480(5) 2_576
U2 O10 2.480(5) .
U2 O11 2.476(5) .
U2 O11 2.476(5) 2_576
U2 O12 2.442(5) .
U2 O12 2.442(5) 2_576
U2 C13 2.871(8) .
U2 C13 2.871(8) 2_576
O10 C13 1.261(10) .
O11 C13 1.284(10) .
O12 H12D 0.8509 .
O12 H12E 0.8509 .
C13 C14 1.525(17) .
C13 C14A 1.507(18) .
C14 C15 1.29(2) .
C15 C16 1.50(2) .
C14A C15A 1.34(2) .
C15A C16A 1.46(2) .
O13 H13 0.8500 .
N1 C17 1.322(9) .
N1 C21 1.340(10) .
C17 C18 1.360(9) .
C18 C19 1.410(9) .
C19 C20 1.369(10) .
C19 C22 1.474(8) .
C20 C21 1.368(10) .
C22 C22 1.344(12) 2_656
N2 C23 1.346(10) .
N2 C27 1.332(12) .
C18A C18A 1.22(4) 2_877
C18A C25 1.61(2) 2_877
C018 C018 1.41(3) 2_877
C018 C25 1.482(18) .
C23 C24 1.349(12) .
C24 C25 1.371(14) .
C25 C26 1.407(14) .
C26 C27 1.360(13) .
