#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:52:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179544 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/13/4501381.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_4501381
loop_
_publ_author_name
'Kerr, Andrew T.'
'Cahill, Christopher L.'
_publ_section_title
;
 Crystal Engineering with the Uranyl Cation III. Mixed Aliphatic
 Dicarboxylate/Aromatic Dipyridyl Coordination Polymers: Synthesis,
 Structures, and Speciation
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5634
_journal_paper_doi               10.1021/cg2011869
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C18 H24 N O8 U'
_chemical_formula_weight         620.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9327(5)
_cell_length_b                   19.2047(11)
_cell_length_c                   11.8920(7)
_cell_measurement_reflns_used    40631
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      60.576
_cell_measurement_theta_min      5.028
_cell_volume                     2033.8(2)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Gualardi, 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Siemens SMART, Bruker APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40011
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         2.02
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens SMART'
_exptl_absorpt_coefficient_mu    8.025
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5570
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1180
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.381
_refine_diff_density_min         -2.108
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0128P)²+3.2458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0438
_reflns_number_gt                5111
_reflns_number_total             5829
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg2011869_si_001.cif
_cod_data_source_block           Compound3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4501381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6720(3) 0.16238(13) 0.6243(2) 0.0187(5) Uani 1 1 d . A .
C2 C 0.5885(3) 0.16210(13) 0.5103(2) 0.0213(5) Uani 1 1 d . . .
H2A H 0.6593 0.1583 0.4528 0.026 Uiso 1 1 calc R . .
H2B H 0.5345 0.2057 0.4987 0.026 Uiso 1 1 calc R . .
C3 C 0.4769(3) 0.10107(13) 0.4985(2) 0.0189(5) Uani 1 1 d . . .
H3A H 0.4068 0.1049 0.5566 0.023 Uiso 1 1 calc R . .
H3B H 0.4199 0.1041 0.4258 0.023 Uiso 1 1 calc R . .
C4 C 0.5545(3) 0.03057(13) 0.5086(2) 0.0175(5) Uani 1 1 d . . .
H4A H 0.6076 0.0268 0.5826 0.021 Uiso 1 1 calc R . .
H4B H 0.6281 0.0278 0.4530 0.021 Uiso 1 1 calc R . .
C5 C 1.1354(3) 0.13237(19) 0.8655(3) 0.0350(8) Uani 1 1 d . . .
C13 C 0.0235(3) 0.17174(14) 0.2722(2) 0.0210(5) Uani 1 1 d . . .
H10 H 0.0060 0.2193 0.2636 0.025 Uiso 1 1 calc R . .
C14 C 0.0081(3) 0.13988(14) 0.3740(2) 0.0196(5) Uani 1 1 d . . .
H11 H -0.0177 0.1662 0.4352 0.023 Uiso 1 1 calc R . .
C15 C 0.0307(3) 0.06843(14) 0.3863(2) 0.0177(5) Uani 1 1 d . . .
C16 C 0.0763(3) 0.03108(15) 0.2937(2) 0.0209(5) Uani 1 1 d . . .
H13 H 0.0959 -0.0164 0.2999 0.025 Uiso 1 1 calc R . .
C17 C 0.0917(3) 0.06513(15) 0.1936(2) 0.0219(6) Uani 1 1 d . . .
H14 H 0.1214 0.0407 0.1316 0.026 Uiso 1 1 calc R . .
C18 C 0.0048(3) 0.03431(14) 0.4933(2) 0.0188(5) Uani 1 1 d . . .
H15 H -0.0055 0.0624 0.5559 0.023 Uiso 1 1 calc R . .
N1 N 0.0640(2) 0.13351(12) 0.18534(19) 0.0203(5) Uani 1 1 d . . .
H1 H 0.0726 0.1537 0.1216 0.024 Uiso 1 1 calc R . .
O1 O 0.8612(2) 0.25787(9) 0.81738(15) 0.0195(4) Uani 1 1 d . . .
O2 O 0.7875(2) 0.07977(10) 0.86969(19) 0.0274(5) Uani 1 1 d . . .
O3 O 0.6024(2) 0.17612(9) 0.71086(18) 0.0221(4) Uani 1 1 d . . .
O4 O 0.8113(2) 0.14860(10) 0.63737(17) 0.0210(4) Uani 1 1 d . . .
O5 O 1.0637(2) 0.13189(10) 0.77152(16) 0.0201(4) Uani 1 1 d . A .
O6 O 1.0743(2) 0.15340(10) 0.95211(16) 0.0201(4) Uani 1 1 d . A .
U1 U 0.825560(11) 0.168774(5) 0.842851(8) 0.01698(3) Uani 1 1 d . A .
O7B O 0.8003(9) 0.1852(5) 1.0360(8) 0.0147(9) Uani 0.458(2) 1 d P A 1
O8B O 0.5911(12) 0.1910(4) 0.9332(9) 0.0148(10) Uani 0.458(2) 1 d P A 1
C6B C 1.3025(6) 0.1438(3) 0.8577(5) 0.0168(7) Uani 0.458(2) 1 d P A 1
H6B1 H 1.3390 0.1820 0.9057 0.020 Uiso 0.458(2) 1 calc PR A 1
H6B2 H 1.3247 0.1535 0.7807 0.020 Uiso 0.458(2) 1 calc PR A 1
C7B C 1.3719(7) 0.0745(3) 0.8987(5) 0.0161(7) Uani 0.458(2) 1 d P A 1
H7B1 H 1.4792 0.0811 0.9139 0.019 Uiso 0.458(2) 1 calc PR A 1
H7B2 H 1.3313 0.0624 0.9695 0.019 Uiso 0.458(2) 1 calc PR A 1
C8B C 1.3460(6) 0.0134(3) 0.8173(5) 0.0160(7) Uani 0.458(2) 1 d P A 1
H8B1 H 1.2391 0.0066 0.8001 0.019 Uiso 0.458(2) 1 calc PR A 1
H8B2 H 1.3905 0.0238 0.7473 0.019 Uiso 0.458(2) 1 calc PR A 1
C9B C 1.4151(7) -0.0530(3) 0.8682(5) 0.0168(7) Uani 0.458(2) 1 d P . 1
H9B1 H 1.3785 -0.0596 0.9421 0.020 Uiso 0.458(2) 1 calc PR A 1
H9B2 H 1.5231 -0.0468 0.8788 0.020 Uiso 0.458(2) 1 calc PR A 1
C10B C 0.6173(7) 0.1191(3) 1.2012(5) 0.0163(7) Uani 0.458(2) 1 d P . 1
H10A H 0.7233 0.1205 1.2260 0.020 Uiso 0.458(2) 1 calc PR A 1
H10B H 0.5613 0.1175 1.2678 0.020 Uiso 0.458(2) 1 calc PR A 1
C11B C 0.5754(8) 0.1854(3) 1.1347(6) 0.0144(8) Uani 0.458(2) 1 d P A 1
H11A H 0.4682 0.1859 1.1142 0.017 Uiso 0.458(2) 1 calc PR A 1
H11B H 0.6000 0.2258 1.1815 0.017 Uiso 0.458(2) 1 calc PR A 1
C12B C 0.6598(11) 0.1889(4) 1.0287(9) 0.0147(11) Uani 0.458(2) 1 d P A 1
O7A O 0.8370(7) 0.2015(4) 1.0493(6) 0.0147(9) Uani 0.542(2) 1 d P A 2
O8A O 0.6178(10) 0.2087(4) 0.9501(7) 0.0148(10) Uani 0.542(2) 1 d P A 2
C6A C 1.2719(6) 0.0778(2) 0.8935(4) 0.0168(7) Uani 0.542(2) 1 d P A 2
H6A1 H 1.3495 0.1000 0.9425 0.020 Uiso 0.542(2) 1 calc PR A 2
H6A2 H 1.2349 0.0380 0.9333 0.020 Uiso 0.542(2) 1 calc PR A 2
C7A C 1.3393(5) 0.0527(3) 0.7870(4) 0.0161(7) Uani 0.542(2) 1 d P A 2
H7A1 H 1.3948 0.0906 0.7561 0.019 Uiso 0.542(2) 1 calc PR A 2
H7A2 H 1.2585 0.0400 0.7315 0.019 Uiso 0.542(2) 1 calc PR A 2
C8A C 1.4437(5) -0.0095(2) 0.8070(4) 0.0160(7) Uani 0.542(2) 1 d P A 2
H8A1 H 1.5124 -0.0002 0.8725 0.019 Uiso 0.542(2) 1 calc PR A 2
H8A2 H 1.5030 -0.0146 0.7425 0.019 Uiso 0.542(2) 1 calc PR A 2
C9A C 1.3622(5) -0.0781(3) 0.8255(4) 0.0168(7) Uani 0.542(2) 1 d P . 2
H9A1 H 1.3131 -0.0750 0.8952 0.020 Uiso 0.542(2) 1 calc PR A 2
H9A2 H 1.2849 -0.0846 0.7645 0.020 Uiso 0.542(2) 1 calc PR A 2
C10A C 0.5353(6) 0.1407(2) 1.1689(4) 0.0163(7) Uani 0.542(2) 1 d P . 2
H10C H 0.4849 0.1431 1.2381 0.020 Uiso 0.542(2) 1 calc PR A 2
H10D H 0.4588 0.1343 1.1072 0.020 Uiso 0.542(2) 1 calc PR A 2
C11A C 0.6149(6) 0.2103(3) 1.1521(5) 0.0144(8) Uani 0.542(2) 1 d P A 2
H11C H 0.5420 0.2478 1.1479 0.017 Uiso 0.542(2) 1 calc PR A 2
H11D H 0.6870 0.2191 1.2158 0.017 Uiso 0.542(2) 1 calc PR A 2
C12A C 0.6943(9) 0.2081(3) 1.0454(7) 0.0147(11) Uani 0.542(2) 1 d P A 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'
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'
H H 0.0000 0.0000 '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
O4 C1 O3 118.7(3) . .
O4 C1 C2 121.7(2) . .
O3 C1 C2 119.6(2) . .
O4 C1 U1 59.93(14) . .
O3 C1 U1 58.82(14) . .
C2 C1 U1 177.50(18) . .
C1 C2 C3 111.0(2) . .
C1 C2 H2A 109.4 . .
C3 C2 H2A 109.4 . .
C1 C2 H2B 109.4 . .
C3 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C4 C3 C2 112.5(2) . .
C4 C3 H3A 109.1 . .
C2 C3 H3A 109.1 . .
C4 C3 H3B 109.1 . .
C2 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
C3 C4 C4 113.1(3) . 3_656
C3 C4 H4A 109.0 . .
C4 C4 H4A 109.0 3_656 .
C3 C4 H4B 109.0 . .
C4 C4 H4B 109.0 3_656 .
H4A C4 H4B 107.8 . .
O5 C5 O6 120.5(3) . .
O5 C5 C6B 112.7(3) . .
O6 C5 C6B 119.4(3) . .
O5 C5 C6A 120.3(3) . .
O6 C5 C6A 113.8(3) . .
C6B C5 C6A 51.6(3) . .
O5 C5 U1 59.24(15) . .
O6 C5 U1 61.44(15) . .
C6B C5 U1 155.7(3) . .
C6A C5 U1 152.5(3) . .
N1 C13 C14 119.1(3) . .
N1 C13 H10 120.4 . .
C14 C13 H10 120.4 . .
C13 C14 C15 120.6(2) . .
C13 C14 H11 119.7 . .
C15 C14 H11 119.7 . .
C14 C15 C16 118.0(2) . .
C14 C15 C18 120.0(2) . .
C16 C15 C18 121.9(2) . .
C17 C16 C15 119.5(3) . .
C17 C16 H13 120.3 . .
C15 C16 H13 120.3 . .
N1 C17 C16 120.0(3) . .
N1 C17 H14 120.0 . .
C16 C17 H14 120.0 . .
C18 C18 C15 124.2(3) 3_556 .
C18 C18 H15 117.9 3_556 .
C15 C18 H15 117.9 . .
C17 N1 C13 122.7(2) . .
C17 N1 H1 118.6 . .
C13 N1 H1 118.6 . .
C1 O3 U1 94.75(16) . .
C1 O4 U1 93.63(16) . .
C5 O5 U1 94.96(17) . .
C5 O6 U1 92.11(18) . .
O1 U1 O2 179.12(9) . .
O1 U1 O7B 94.0(2) . .
O2 U1 O7B 85.4(2) . .
O1 U1 O3 89.01(7) . .
O2 U1 O3 90.75(8) . .
O7B U1 O3 119.0(2) . .
O1 U1 O8A 86.57(17) . .
O2 U1 O8A 92.54(17) . .
O7B U1 O8A 46.8(3) . .
O3 U1 O8A 72.76(19) . .
O1 U1 O5 92.72(8) . .
O2 U1 O5 88.14(8) . .
O7B U1 O5 121.9(2) . .
O3 U1 O5 118.69(6) . .
O8A U1 O5 168.52(19) . .
O1 U1 O8B 94.5(2) . .
O2 U1 O8B 84.7(2) . .
O7B U1 O8B 53.1(3) . .
O3 U1 O8B 65.9(2) . .
O8A U1 O8B 10.59(18) . .
O5 U1 O8B 171.6(3) . .
O1 U1 O4 88.77(7) . .
O2 U1 O4 91.77(9) . .
O7B U1 O4 171.45(18) . .
O3 U1 O4 52.86(6) . .
O8A U1 O4 125.5(2) . .
O5 U1 O4 65.91(6) . .
O8B U1 O4 118.6(2) . .
O1 U1 O6 92.22(8) . .
O2 U1 O6 88.15(8) . .
O7B U1 O6 69.9(2) . .
O3 U1 O6 170.86(6) . .
O8A U1 O6 116.34(19) . .
O5 U1 O6 52.21(6) . .
O8B U1 O6 123.0(2) . .
O4 U1 O6 118.10(6) . .
O1 U1 O7A 86.07(17) . .
O2 U1 O7A 93.37(17) . .
O7B U1 O7A 10.2(2) . .
O3 U1 O7A 125.34(18) . .
O8A U1 O7A 52.6(2) . .
O5 U1 O7A 115.91(17) . .
O8B U1 O7A 60.3(3) . .
O4 U1 O7A 174.59(18) . .
O6 U1 O7A 63.79(18) . .
O1 U1 C12B 96.62(18) . .
O2 U1 C12B 82.53(18) . .
O7B U1 C12B 26.6(3) . .
O3 U1 C12B 92.5(2) . .
O8A U1 C12B 22.0(3) . .
O5 U1 C12B 147.6(2) . .
O8B U1 C12B 26.7(3) . .
O4 U1 C12B 145.0(2) . .
O6 U1 C12B 96.3(2) . .
O7A U1 C12B 34.7(2) . .
O1 U1 C1 88.04(8) . .
O2 U1 C1 92.14(9) . .
O7B U1 C1 145.4(2) . .
O3 U1 C1 26.43(7) . .
O8A U1 C1 99.1(2) . .
O5 U1 C1 92.35(7) . .
O8B U1 C1 92.3(2) . .
O4 U1 C1 26.44(7) . .
O6 U1 C1 144.54(7) . .
O7A U1 C1 151.35(19) . .
C12B U1 C1 118.9(2) . .
C12B O7B U1 96.4(6) . .
C12B O8B U1 91.0(8) . .
C5 C6B C7B 103.3(4) . .
C5 C6B H6B1 111.1 . .
C7B C6B H6B1 111.1 . .
C5 C6B H6B2 111.1 . .
C7B C6B H6B2 111.1 . .
H6B1 C6B H6B2 109.1 . .
C8B C7B C6B 115.3(5) . .
C8B C7B H7B1 108.4 . .
C6B C7B H7B1 108.4 . .
C8B C7B H7B2 108.4 . .
C6B C7B H7B2 108.4 . .
H7B1 C7B H7B2 107.5 . .
C9B C8B C7B 110.8(5) . .
C9B C8B H8B1 109.5 . .
C7B C8B H8B1 109.5 . .
C9B C8B H8B2 109.5 . .
C7B C8B H8B2 109.5 . .
H8B1 C8B H8B2 108.1 . .
C8B C9B C10B 115.3(5) . 3_757
C8B C9B H9B1 108.5 . .
C10B C9B H9B1 108.5 3_757 .
C8B C9B H9B2 108.5 . .
C10B C9B H9B2 108.5 3_757 .
H9B1 C9B H9B2 107.5 . .
C9B C10B C11B 112.6(5) 3_757 .
C9B C10B H10A 109.1 3_757 .
C11B C10B H10A 109.1 . .
C9B C10B H10B 109.1 3_757 .
C11B C10B H10B 109.1 . .
H10A C10B H10B 107.8 . .
C12B C11B C10B 110.4(6) . .
C12B C11B H11A 109.6 . .
C10B C11B H11A 109.6 . .
C12B C11B H11B 109.6 . .
C10B C11B H11B 109.6 . .
H11A C11B H11B 108.1 . .
O8B C12B O7B 118.9(11) . .
O8B C12B C11B 121.0(9) . .
O7B C12B C11B 119.9(9) . .
O8B C12B U1 62.4(7) . .
O7B C12B U1 57.0(6) . .
C11B C12B U1 169.1(6) . .
C12A O7A U1 91.4(5) . .
C12A O8A U1 94.8(6) . .
C7A C6A C5 112.0(4) . .
C7A C6A H6A1 109.2 . .
C5 C6A H6A1 109.2 . .
C7A C6A H6A2 109.2 . .
C5 C6A H6A2 109.2 . .
H6A1 C6A H6A2 107.9 . .
C6A C7A C8A 113.3(4) . .
C6A C7A H7A1 108.9 . .
C8A C7A H7A1 108.9 . .
C6A C7A H7A2 108.9 . .
C8A C7A H7A2 108.9 . .
H7A1 C7A H7A2 107.7 . .
C7A C8A C9A 113.9(4) . .
C7A C8A H8A1 108.8 . .
C9A C8A H8A1 108.8 . .
C7A C8A H8A2 108.8 . .
C9A C8A H8A2 108.8 . .
H8A1 C8A H8A2 107.7 . .
C10A C9A C8A 113.5(4) 3_757 .
C10A C9A H9A1 108.9 3_757 .
C8A C9A H9A1 108.9 . .
C10A C9A H9A2 108.9 3_757 .
C8A C9A H9A2 108.9 . .
H9A1 C9A H9A2 107.7 . .
C9A C10A C11A 114.4(4) 3_757 .
C9A C10A H10C 108.7 3_757 .
C11A C10A H10C 108.7 . .
C9A C10A H10D 108.7 3_757 .
C11A C10A H10D 108.7 . .
H10C C10A H10D 107.6 . .
C12A C11A C10A 109.9(4) . .
C12A C11A H11C 109.7 . .
C10A C11A H11C 109.7 . .
C12A C11A H11D 109.7 . .
C10A C11A H11D 109.7 . .
H11C C11A H11D 108.2 . .
O8A C12A O7A 119.7(9) . .
O8A C12A C11A 119.7(8) . .
O7A C12A C11A 120.5(7) . .
O8A C12A U1 58.8(5) . .
O7A C12A U1 62.0(5) . .
C11A C12A U1 165.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.270(3) .
C1 O3 1.271(3) .
C1 C2 1.495(4) .
C1 U1 2.846(3) .
C2 C3 1.538(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.521(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C4 1.529(5) 3_656
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O5 1.244(4) .
C5 O6 1.269(3) .
C5 C6B 1.518(6) .
C5 C6A 1.623(6) .
C5 U1 2.847(3) .
C13 N1 1.340(3) .
C13 C14 1.373(4) .
C13 H10 0.9300 .
C14 C15 1.393(4) .
C14 H11 0.9300 .
C15 C16 1.401(4) .
C15 C18 1.465(4) .
C16 C17 1.374(4) .
C16 H13 0.9300 .
C17 N1 1.338(4) .
C17 H14 0.9300 .
C18 C18 1.331(5) 3_556
C18 H15 0.9300 .
N1 H1 0.8600 .
O1 U1 1.7708(18) .
O2 U1 1.7766(19) .
O3 U1 2.443(2) .
O4 U1 2.4675(19) .
O5 U1 2.4553(18) .
O6 U1 2.5020(19) .
U1 O7B 2.346(10) .
U1 O8A 2.455(9) .
U1 O8B 2.465(12) .
U1 O7A 2.528(7) .
U1 C12B 2.781(11) .
O7B C12B 1.254(14) .
O8B C12B 1.248(15) .
C6B C7B 1.531(8) .
C6B H6B1 0.9700 .
C6B H6B2 0.9700 .
C7B C8B 1.528(8) .
C7B H7B1 0.9700 .
C7B H7B2 0.9700 .
C8B C9B 1.521(8) .
C8B H8B1 0.9700 .
C8B H8B2 0.9700 .
C9B C10B 1.529(8) 3_757
C9B H9B1 0.9700 .
C9B H9B2 0.9700 .
C10B C9B 1.529(8) 3_757
C10B C11B 1.529(9) .
C10B H10A 0.9700 .
C10B H10B 0.9700 .
C11B C12B 1.521(12) .
C11B H11A 0.9700 .
C11B H11B 0.9700 .
O7A C12A 1.278(11) .
O8A C12A 1.277(12) .
C6A C7A 1.522(6) .
C6A H6A1 0.9700 .
C6A H6A2 0.9700 .
C7A C8A 1.523(6) .
C7A H7A1 0.9700 .
C7A H7A2 0.9700 .
C8A C9A 1.528(7) .
C8A H8A1 0.9700 .
C8A H8A2 0.9700 .
C9A C10A 1.511(6) 3_757
C9A H9A1 0.9700 .
C9A H9A2 0.9700 .
C10A C9A 1.511(6) 3_757
C10A C11A 1.533(7) .
C10A H10C 0.9700 .
C10A H10D 0.9700 .
C11A C12A 1.501(10) .
C11A H11C 0.9700 .
C11A H11D 0.9700 .
