#------------------------------------------------------------------------------
#$Date: 2021-12-15 11:08:30 +0200 (Wed, 15 Dec 2021) $
#$Revision: 271440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565766.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_1565766
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                105.819(11)
_cell_angle_beta                 101.357(13)
_cell_angle_gamma                102.575(11)
_cell_formula_units_Z            1
_cell_length_a                   10.180(7)
_cell_length_b                   11.235(7)
_cell_length_c                   16.804(12)
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    295
_cell_measurement_theta_max      21.80
_cell_measurement_theta_min      2.18
_cell_volume                     1736(2)
_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      295
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2248
_diffrn_reflns_av_unetI/netI     0.2880
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.901
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21392
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.430
_diffrn_reflns_theta_min         2.175
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.056
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0858 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.6920.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.845
_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         2.412
_refine_diff_density_min         -2.963
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         10352
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.2463
_refine_ls_R_factor_gt           0.0542
_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)+(0.0150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2965
_reflns_number_total             10352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2019-498-119089.cif
_cod_data_source_block           fin
_cod_database_code               1565766
_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   0.511
_shelx_estimated_absorpt_t_min   0.271
_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
 C16A-C15A
 1.5 with sigma of 0.02
 C16A-C14A
 2.4 with sigma of 0.02
 C14A-C15A
 1.3 with sigma of 0.02
 C14-C15
 1.3 with sigma of 0.02
 C16-C15
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(N2) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uiso(C14A) = Uiso(C14)
Uanis(O13) = Uanis(O14)
Uiso(C16A) = Uiso(C16) = Uiso(C15) = Uiso(C15A)
4. Others
 Fixed Sof: C15A(0.5) H15A(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) H16C(0.5) C16A(0.5) H16D(0.5) H16E(0.5) H16F(0.5) O13(0.5)
 H13(0.5) O14(0.5) H14B(0.5) C14A(0.5) H14A(0.5)
5.a Riding coordinates:
 O12(H12D,H12E), O13(H13), O14(H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C15A(H15A), C14(H14),
 C15(H15), N1(H1), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), N2(H2A),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C14A(H14A)
5.c 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 0.34422(5) 0.62134(4) 0.28916(3) 0.05060(16) Uani 1 1 d . . . . .
O1 O 0.1899(8) 0.5188(7) 0.2221(4) 0.067(2) Uani 1 1 d . . . . .
O2 O 0.5037(7) 0.7250(7) 0.3560(4) 0.064(2) Uani 1 1 d . . . . .
O3 O 0.3305(8) 0.5034(7) 0.3930(4) 0.066(2) Uani 1 1 d . . . . .
O4 O 0.2320(7) 0.6581(8) 0.4071(4) 0.063(2) Uani 1 1 d . . . . .
O5 O 0.2431(7) 0.8048(7) 0.3028(4) 0.059(2) Uani 1 1 d . . . . .
O6 O 0.3393(8) 0.7598(8) 0.1994(4) 0.071(2) Uani 1 1 d . . . . .
O7 O 0.4558(8) 0.5580(8) 0.1737(4) 0.078(3) Uani 1 1 d . . . . .
O8 O 0.4397(8) 0.4311(7) 0.2511(4) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.2595(11) 0.5684(12) 0.4316(6) 0.058(3) Uani 1 1 d . . . . .
C2 C 0.2098(12) 0.5409(12) 0.5022(6) 0.065(4) Uani 1 1 d . . . . .
H2 H 0.142048 0.581102 0.519021 0.079 Uiso 1 1 calc R . . . .
C3 C 0.2466(12) 0.4703(12) 0.5431(7) 0.072(4) Uani 1 1 d . . . . .
H3 H 0.311411 0.427604 0.524313 0.086 Uiso 1 1 calc R . . . .
C4 C 0.2016(14) 0.4446(12) 0.6174(7) 0.095(5) Uani 1 1 d . . . . .
H4A H 0.158232 0.351756 0.602741 0.142 Uiso 1 1 calc GR . . . .
H4B H 0.133850 0.491486 0.630949 0.142 Uiso 1 1 calc GR . . . .
H4C H 0.283247 0.473655 0.667406 0.142 Uiso 1 1 calc GR . . . .
C5 C 0.2722(12) 0.8244(12) 0.2380(7) 0.058(3) Uani 1 1 d . . . . .
C6 C 0.2234(12) 0.9218(13) 0.2082(7) 0.076(4) Uani 1 1 d . . . . .
H6 H 0.172831 0.969103 0.239789 0.091 Uiso 1 1 calc R . . . .
C7 C 0.2465(14) 0.9463(13) 0.1404(8) 0.088(4) Uani 1 1 d . . . . .
H7 H 0.298337 0.900462 0.108954 0.105 Uiso 1 1 calc R . . . .
C8 C 0.1916(15) 1.0483(16) 0.1093(9) 0.128(6) Uani 1 1 d . . . . .
H8A H 0.124928 1.006099 0.052258 0.193 Uiso 1 1 calc GR . . . .
H8B H 0.270198 1.113365 0.106162 0.193 Uiso 1 1 calc GR . . . .
H8C H 0.144903 1.090104 0.149813 0.193 Uiso 1 1 calc GR . . . .
C9 C 0.4737(12) 0.4579(12) 0.1881(7) 0.062(3) Uani 1 1 d . . . . .
C10 C 0.5358(12) 0.3755(11) 0.1340(6) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.545350 0.299138 0.145609 0.079 Uiso 1 1 calc R . . . .
C11 C 0.5786(12) 0.3992(12) 0.0717(7) 0.070(4) Uani 1 1 d . . . . .
H11 H 0.574845 0.479362 0.064278 0.084 Uiso 1 1 calc R . . . .
C12 C 0.6333(14) 0.3155(13) 0.0096(8) 0.099(5) Uani 1 1 d . . . . .
H12A H 0.583490 0.305145 -0.049177 0.149 Uiso 1 1 calc GR . . . .
H12B H 0.619055 0.230632 0.017271 0.149 Uiso 1 1 calc GR . . . .
H12C H 0.733429 0.355380 0.019706 0.149 Uiso 1 1 calc GR . . . .
U2 U 1.000000 1.000000 0.500000 0.0536(2) Uani 1 2 d S T P B .
O9 O 0.8310(7) 0.9074(7) 0.4501(4) 0.061(2) Uani 1 1 d . . . . .
O10 O 1.0251(9) 1.0268(10) 0.3622(5) 0.089(3) Uani 1 1 d . . . . .
O11 O 0.9494(9) 1.1686(8) 0.4414(5) 0.082(3) Uani 1 1 d . . . . .
O12 O 0.9072(8) 1.1582(8) 0.5854(5) 0.082(3) Uani 1 1 d . . . . .
H12D H 0.882977 1.224544 0.581338 0.123 Uiso 1 1 d R . . . .
H12E H 0.877727 1.152954 0.628648 0.123 Uiso 1 1 d R . . . .
C15A C 0.950(3) 1.156(2) 0.2371(14) 0.089(4) Uiso 0.5 1 d D . . A 1
H15A H 0.956005 1.071028 0.216026 0.106 Uiso 0.5 1 calc R . . A 1
C13 C 0.9800(13) 1.1259(16) 0.3742(10) 0.087(5) Uani 1 1 d . . . . .
C14 C 0.954(3) 1.150(3) 0.2903(18) 0.080(5) Uiso 0.5 1 d D . . B 2
H14 H 0.961281 1.090245 0.240022 0.096 Uiso 0.5 1 calc R . . B 2
C15 C 0.923(3) 1.252(3) 0.2882(17) 0.089(4) Uiso 0.5 1 d D . . B 2
H15 H 0.906362 1.298011 0.339914 0.106 Uiso 0.5 1 calc R . . B 2
C16 C 0.908(3) 1.317(3) 0.2196(15) 0.089(4) Uiso 0.5 1 d D . . B 2
H16A H 0.882118 1.251332 0.162590 0.133 Uiso 0.5 1 calc GR . . B 2
H16B H 0.996424 1.380470 0.228136 0.133 Uiso 0.5 1 calc GR . . B 2
H16C H 0.834298 1.360168 0.223809 0.133 Uiso 0.5 1 calc GR . . B 2
C16A C 0.921(3) 1.225(3) 0.1735(13) 0.089(4) Uiso 0.5 1 d D . . A 1
H16D H 1.009458 1.282133 0.174232 0.133 Uiso 0.5 1 calc GR . . A 1
H16E H 0.857723 1.275826 0.188769 0.133 Uiso 0.5 1 calc GR . . A 1
H16F H 0.878205 1.161139 0.115879 0.133 Uiso 0.5 1 calc GR . . A 1
O13 O 0.6191(16) 0.9329(15) 0.1900(10) 0.097(4) Uani 0.5 1 d . . . C 1
H13 H 0.539138 0.882289 0.182648 0.146 Uiso 0.5 1 d R . . C 1
O14 O 0.5749(17) 1.0494(14) 0.1037(11) 0.097(4) Uani 0.5 1 d . . . D 2
H14B H 0.583107 1.004578 0.136790 0.146 Uiso 0.5 1 d R . . D 2
N1 N 0.5310(10) 0.7467(9) 0.6733(5) 0.068(3) Uani 1 1 d . . . . .
H1 H 0.542534 0.695424 0.703768 0.081 Uiso 1 1 calc R . . . .
C17 C 0.6063(13) 0.7587(13) 0.6184(7) 0.080(4) Uani 1 1 d . . . . .
H17 H 0.673019 0.711813 0.612683 0.096 Uiso 1 1 calc R . . . .
C18 C 0.5901(11) 0.8373(11) 0.5698(6) 0.056(3) Uani 1 1 d . . . . .
H18 H 0.643977 0.843297 0.530112 0.067 Uiso 1 1 calc R . . . .
C19 C 0.4941(10) 0.9084(10) 0.5788(6) 0.045(3) Uani 1 1 d . . . . .
C20 C 0.4201(13) 0.8976(13) 0.6371(7) 0.078(4) Uani 1 1 d . . . . .
H20 H 0.357335 0.947931 0.646779 0.094 Uiso 1 1 calc R . . . .
C21 C 0.4367(13) 0.8134(13) 0.6822(7) 0.077(4) Uani 1 1 d . . . . .
H21 H 0.380610 0.802275 0.720139 0.093 Uiso 1 1 calc R . . . .
C22 C 0.4670(10) 0.9899(10) 0.5271(5) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.395502 1.030648 0.534286 0.060 Uiso 1 1 calc R . . . .
N2 N -0.2072(13) 0.7873(13) 0.1401(9) 0.109(4) Uani 1 1 d . U . . .
H2A H -0.243981 0.846352 0.165065 0.131 Uiso 1 1 calc R . . . .
C23 C -0.2147(17) 0.7556(18) 0.0542(11) 0.123(6) Uani 1 1 d . . . . .
H23 H -0.264759 0.793805 0.019281 0.147 Uiso 1 1 calc R . . . .
C24 C -0.1506(16) 0.6702(17) 0.0199(9) 0.103(5) Uani 1 1 d . . . . .
H24 H -0.158195 0.647021 -0.039901 0.124 Uiso 1 1 calc R . . . .
C25 C -0.0745(14) 0.6153(16) 0.0684(10) 0.091(5) Uani 1 1 d . . . . .
C26 C -0.0813(15) 0.6394(16) 0.1499(10) 0.108(6) Uani 1 1 d . . . . .
H26 H -0.041788 0.594189 0.183836 0.130 Uiso 1 1 calc R . . . .
C27 C -0.1426(14) 0.7257(16) 0.1835(8) 0.091(5) Uani 1 1 d . . . . .
H27 H -0.139722 0.744213 0.242603 0.109 Uiso 1 1 calc R . . . .
C28 C -0.0012(16) 0.5224(14) 0.0377(7) 0.103(5) Uani 1 1 d . U . . .
H28 H 0.049220 0.493717 0.078999 0.124 Uiso 1 1 calc R . . . .
C14A C 0.966(3) 1.205(3) 0.3173(13) 0.080(5) Uiso 0.5 1 d D . . A 1
H14A H 0.968561 1.292384 0.341022 0.096 Uiso 0.5 1 calc R . . A 1
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 178.7(3) . .
O1 U1 O3 90.8(3) . .
O1 U1 O4 89.3(3) . .
O1 U1 O5 90.3(3) . .
O1 U1 O6 89.6(3) . .
O1 U1 O7 88.8(3) . .
O1 U1 O8 85.6(3) . .
O1 U1 C1 89.5(3) . .
O1 U1 C5 88.9(3) . .
O1 U1 C9 86.1(3) . .
O2 U1 O3 89.8(3) . .
O2 U1 O4 91.9(3) . .
O2 U1 O5 90.4(3) . .
O2 U1 O6 90.0(3) . .
O2 U1 O7 90.0(3) . .
O2 U1 O8 93.6(3) . .
O2 U1 C1 91.5(3) . .
O2 U1 C5 91.2(3) . .
O2 U1 C9 92.7(3) . .
O3 U1 O5 119.0(2) . .
O3 U1 O8 69.0(2) . .
O3 U1 C1 26.4(2) . .
O3 U1 C5 145.0(3) . .
O3 U1 C9 95.1(3) . .
O4 U1 O3 52.2(2) . .
O4 U1 O5 66.8(2) . .
O4 U1 O8 120.9(2) . .
O4 U1 C1 25.8(2) . .
O4 U1 C5 92.7(3) . .
O4 U1 C9 147.0(3) . .
O5 U1 O8 171.1(2) . .
O5 U1 C1 92.6(3) . .
O5 U1 C5 26.0(2) . .
O5 U1 C9 145.8(3) . .
O6 U1 O3 170.9(2) . .
O6 U1 O4 118.7(2) . .
O6 U1 O5 51.9(2) . .
O6 U1 O7 68.3(3) . .
O6 U1 O8 120.1(2) . .
O6 U1 C1 144.5(3) . .
O6 U1 C5 25.9(2) . .
O6 U1 C9 94.0(3) . .
O7 U1 O3 120.8(2) . .
O7 U1 O4 172.7(3) . .
O7 U1 O5 120.3(2) . .
O7 U1 O8 51.9(2) . .
O7 U1 C1 147.1(3) . .
O7 U1 C5 94.2(3) . .
O7 U1 C9 25.8(3) . .
O8 U1 C1 95.2(3) . .
O8 U1 C5 145.8(3) . .
O8 U1 C9 26.2(2) . .
C1 U1 C9 121.4(3) . .
C5 U1 C1 118.5(3) . .
C5 U1 C9 119.8(3) . .
C1 O3 U1 94.2(7) . .
C1 O4 U1 95.3(6) . .
C5 O5 U1 93.4(6) . .
C5 O6 U1 94.7(7) . .
C9 O7 U1 95.8(6) . .
C9 O8 U1 92.7(7) . .
O3 C1 U1 59.3(6) . .
O3 C1 C2 122.2(11) . .
O4 C1 U1 58.8(5) . .
O4 C1 O3 118.1(10) . .
O4 C1 C2 119.6(9) . .
C2 C1 U1 177.4(8) . .
C3 C2 C1 127.2(12) . .
C2 C3 C4 128.3(12) . .
O5 C5 U1 60.6(6) . .
O5 C5 C6 118.6(9) . .
O6 C5 U1 59.3(6) . .
O6 C5 O5 119.8(10) . .
O6 C5 C6 121.6(10) . .
C6 C5 U1 175.3(8) . .
C7 C6 C5 122.6(11) . .
C6 C7 C8 121.6(12) . .
O7 C9 U1 58.3(5) . .
O7 C9 O8 119.4(10) . .
O7 C9 C10 120.1(10) . .
O8 C9 U1 61.1(6) . .
O8 C9 C10 120.4(11) . .
C10 C9 U1 177.8(8) . .
C11 C10 C9 124.1(12) . .
C10 C11 C12 127.3(12) . .
O9 U2 O9 180.0 2_776 .
O9 U2 O10 90.4(3) . 2_776
O9 U2 O10 89.6(3) 2_776 2_776
O9 U2 O10 89.6(3) . .
O9 U2 O10 90.4(3) 2_776 .
O9 U2 O11 89.0(3) 2_776 2_776
O9 U2 O11 89.0(3) . .
O9 U2 O11 91.0(3) 2_776 .
O9 U2 O11 91.0(3) . 2_776
O9 U2 O12 92.3(3) 2_776 .
O9 U2 O12 92.3(3) . 2_776
O9 U2 O12 87.7(3) 2_776 2_776
O9 U2 O12 87.7(3) . .
O9 U2 C13 91.3(4) . 2_776
O9 U2 C13 88.7(4) . .
O9 U2 C13 88.7(4) 2_776 2_776
O9 U2 C13 91.3(4) 2_776 .
O10 U2 O10 180.0(4) . 2_776
O10 U2 C13 26.6(3) 2_776 2_776
O10 U2 C13 26.6(3) . .
O10 U2 C13 153.4(3) 2_776 .
O10 U2 C13 153.4(3) . 2_776
O11 U2 O10 52.0(3) . .
O11 U2 O10 128.0(3) 2_776 .
O11 U2 O10 128.0(3) . 2_776
O11 U2 O10 52.0(3) 2_776 2_776
O11 U2 O11 180.0(4) 2_776 .
O11 U2 C13 25.5(3) . .
O11 U2 C13 154.5(3) 2_776 .
O11 U2 C13 154.5(3) . 2_776
O11 U2 C13 25.5(3) 2_776 2_776
O12 U2 O10 64.9(3) . 2_776
O12 U2 O10 64.9(3) 2_776 .
O12 U2 O10 115.1(3) 2_776 2_776
O12 U2 O10 115.1(3) . .
O12 U2 O11 63.1(3) 2_776 2_776
O12 U2 O11 116.9(3) 2_776 .
O12 U2 O11 63.1(3) . .
O12 U2 O11 116.9(3) . 2_776
O12 U2 O12 180.0 . 2_776
O12 U2 C13 88.5(4) . .
O12 U2 C13 88.5(4) 2_776 2_776
O12 U2 C13 91.5(4) . 2_776
O12 U2 C13 91.5(4) 2_776 .
C13 U2 C13 180.0 2_776 .
C13 O10 U2 93.4(7) . .
C13 O11 U2 94.9(8) . .
C14A C15A C16A 125(2) . .
O10 C13 U2 60.0(7) . .
O10 C13 C14 105.9(15) . .
O10 C13 C14A 127.3(16) . .
O11 C13 U2 59.6(7) . .
O11 C13 O10 119.6(12) . .
O11 C13 C14 133.6(16) . .
O11 C13 C14A 113.0(16) . .
C14 C13 U2 162.3(15) . .
C14A C13 U2 172.5(15) . .
C15 C14 C13 118(3) . .
C14 C15 C16 133(3) . .
C17 N1 C21 119.7(10) . .
N1 C17 C18 121.5(9) . .
C17 C18 C19 119.7(9) . .
C18 C19 C22 122.9(9) . .
C20 C19 C18 118.1(10) . .
C20 C19 C22 119.0(9) . .
C19 C20 C21 119.9(11) . .
N1 C21 C20 121.1(11) . .
C22 C22 C19 124.1(12) 2_676 .
C27 N2 C23 117.1(13) . .
C24 C23 N2 119.3(14) . .
C23 C24 C25 122.2(14) . .
C24 C25 C28 126.5(14) . .
C26 C25 C24 116.2(13) . .
C26 C25 C28 116.9(15) . .
C27 C26 C25 120.7(16) . .
N2 C27 C26 123.9(15) . .
C28 C28 C25 125(2) 2_565 .
C15A C14A C13 121(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.695(7) .
U1 O2 1.732(7) .
U1 O3 2.469(7) .
U1 O4 2.460(6) .
U1 O5 2.473(6) .
U1 O6 2.446(7) .
U1 O7 2.454(6) .
U1 O8 2.515(7) .
U1 C1 2.863(11) .
U1 C5 2.834(11) .
U1 C9 2.868(11) .
O3 C1 1.277(10) .
O4 C1 1.253(12) .
O5 C5 1.245(11) .
O6 C5 1.244(11) .
O7 C9 1.255(12) .
O8 C9 1.266(11) .
C1 C2 1.458(14) .
C2 C3 1.252(13) .
C3 C4 1.488(12) .
C5 C6 1.460(14) .
C6 C7 1.295(13) .
C7 C8 1.545(15) .
C9 C10 1.451(13) .
C10 C11 1.280(12) .
C11 C12 1.485(13) .
U2 O9 1.710(7) .
U2 O9 1.710(7) 2_776
U2 O10 2.469(7) .
U2 O10 2.469(7) 2_776
U2 O11 2.462(8) .
U2 O11 2.462(8) 2_776
U2 O12 2.447(7) .
U2 O12 2.447(7) 2_776
U2 C13 2.845(13) 2_776
U2 C13 2.845(13) .
O10 C13 1.276(14) .
O11 C13 1.228(14) .
C15A C16A 1.495(16) .
C15A C14A 1.269(17) .
C13 C14 1.49(3) .
C13 C14A 1.48(3) .
C14 C15 1.265(17) .
C15 C16 1.522(17) .
N1 C17 1.326(12) .
N1 C21 1.346(12) .
C17 C18 1.370(13) .
C18 C19 1.396(12) .
C19 C20 1.363(13) .
C19 C22 1.456(12) .
C20 C21 1.381(14) .
C22 C22 1.274(15) 2_676
N2 C23 1.372(15) .
N2 C27 1.315(15) .
C23 C24 1.340(18) .
C24 C25 1.370(17) .
C25 C26 1.341(16) .
C25 C28 1.452(17) .
C26 C27 1.323(17) .
C28 C28 1.24(2) 2_565
