#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179624 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/88/4508838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508838
loop_
_publ_author_name
'Borkowski, Lauren A.'
'Cahill, Christopher L.'
_publ_section_title
;
 Crystal Engineering with the Uranyl Cation II. Mixed Aliphatic
 Carboxylate/Aromatic Pyridyl Coordination Polymers:  Synthesis,
 Crystal Structures, and Sensitized Luminescence
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2248
_journal_paper_doi               10.1021/cg060330g
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C18 H22 N2 O10 U2'
_chemical_formula_sum            'C18 H22 N2 O10 U2'
_chemical_formula_weight         902.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 112.3050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.4208(3)
_cell_length_b                   27.9321(6)
_cell_length_c                   11.0768(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4414.17(18)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22280
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    14.714
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.077
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4499
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+24.1143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                3583
_reflns_number_total             4499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060330gsup1.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4508838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
U1 U 0.269902(13) 0.117175(8) 0.229565(19) 0.00967(7) Uani 1 1 d .
U2 U 0.5000 0.050253(10) 0.2500 0.00786(8) Uani 1 2 d S
U3 U 0.5000 0.182741(10) 0.2500 0.00811(8) Uani 1 2 d S
O1 O 0.2340(3) 0.10551(14) 0.0595(4) 0.0174(9) Uani 1 1 d .
O2 O 0.2985(3) 0.12956(15) 0.3970(4) 0.0185(10) Uani 1 1 d .
O3 O 0.4413(3) 0.04600(14) 0.0776(4) 0.0139(9) Uani 1 1 d .
O4 O 0.4630(3) 0.18772(14) 0.0771(4) 0.0140(9) Uani 1 1 d .
O5 O 0.4180(3) 0.11681(13) 0.2536(4) 0.0147(9) Uani 1 1 d .
O6 O 0.0947(3) 0.11684(14) 0.1988(5) 0.0179(9) Uani 1 1 d D
H6A H 0.071(4) 0.0947(16) 0.218(6) 0.027 Uiso 1 1 d D
H6B H 0.076(5) 0.1413(14) 0.215(7) 0.027 Uiso 1 1 d D
O7 O 0.3500(3) 0.03130(14) 0.2738(4) 0.0136(9) Uani 1 1 d .
O8 O 0.2052(3) 0.04012(16) 0.2521(5) 0.0262(11) Uani 1 1 d .
O9 O 0.3371(3) 0.20326(14) 0.2194(4) 0.0141(9) Uani 1 1 d .
O10 O 0.1869(3) 0.19426(14) 0.1677(4) 0.0159(9) Uani 1 1 d .
N1 N 0.0000 0.0309(2) 0.2500 0.0153(16) Uani 1 2 d S
N2 N 0.5000 0.2759(2) 0.2500 0.0114(15) Uani 1 2 d S
N3 N 0.5000 -0.0419(2) 0.2500 0.0112(15) Uani 1 2 d S
N4 N 0.5000 -0.2979(3) 0.2500 0.0212(17) Uani 1 2 d S
C1 C -0.0361(4) 0.0062(2) 0.1391(6) 0.0183(14) Uani 1 1 d .
H1 H -0.0611 0.0231 0.0611 0.022 Uiso 1 1 calc R
C2 C -0.0382(4) -0.0434(2) 0.1345(6) 0.0176(14) Uani 1 1 d .
H2 H -0.0650 -0.0591 0.0549 0.021 Uiso 1 1 calc R
C3 C 0.0000 -0.0697(3) 0.2500 0.0117(18) Uani 1 2 d S
C4 C 0.5000 0.3768(3) 0.2500 0.0107(17) Uani 1 2 d S
C5 C 0.4667(4) 0.3505(2) 0.1342(6) 0.0144(12) Uani 1 1 d .
H5 H 0.4445 0.3664 0.0544 0.017 Uiso 1 1 calc R
C6 C 0.4667(4) 0.3008(2) 0.1372(5) 0.0132(13) Uani 1 1 d .
H6 H 0.4428 0.2841 0.0588 0.016 Uiso 1 1 calc R
C7 C 0.5129(4) -0.0673(2) 0.3592(5) 0.0107(12) Uani 1 1 d .
H7 H 0.5230 -0.0506 0.4360 0.013 Uiso 1 1 calc R
C8 C 0.5119(4) -0.1166(2) 0.3632(5) 0.0118(12) Uani 1 1 d .
H8 H 0.5192 -0.1324 0.4404 0.014 Uiso 1 1 calc R
C9 C 0.5000 -0.1429(3) 0.2500 0.0112(17) Uani 1 2 d S
C10 C 0.5000 -0.1955(3) 0.2500 0.0135(18) Uani 1 2 d S
C11 C 0.5547(4) -0.2222(2) 0.3608(6) 0.0177(14) Uani 1 1 d .
H11 H 0.5917 -0.2067 0.4375 0.021 Uiso 1 1 calc R
C12 C 0.5525(4) -0.2713(2) 0.3542(6) 0.0196(14) Uani 1 1 d .
H12 H 0.5908 -0.2878 0.4281 0.023 Uiso 1 1 calc R
C13 C 0.2731(4) 0.0127(2) 0.2681(6) 0.0155(13) Uani 1 1 d .
C14 C 0.2609(4) -0.0397(2) 0.2738(6) 0.0166(13) Uani 1 1 d .
H14A H 0.2057 -0.0462 0.2931 0.020 Uiso 1 1 calc R
H14B H 0.3148 -0.0531 0.3435 0.020 Uiso 1 1 calc R
C15 C 0.2501(4) -0.0637(2) 0.1435(6) 0.0214(15) Uani 1 1 d .
H15A H 0.2116 -0.0434 0.0722 0.026 Uiso 1 1 calc R
H15B H 0.3114 -0.0662 0.1385 0.026 Uiso 1 1 calc R
C16 C 0.2067(4) -0.1128(2) 0.1265(6) 0.0165(13) Uani 1 1 d .
H16A H 0.2130 -0.1280 0.0515 0.020 Uiso 1 1 calc R
H16B H 0.1402 -0.1094 0.1079 0.020 Uiso 1 1 calc R
C17 C 0.2499(4) -0.1454(2) 0.2449(6) 0.0181(14) Uani 1 1 d .
H17A H 0.3176 -0.1425 0.2761 0.022 Uiso 1 1 calc R
H17B H 0.2307 -0.1341 0.3138 0.022 Uiso 1 1 calc R
C18 C 0.2241(4) -0.1972(2) 0.2203(6) 0.0148(13) Uani 1 1 d .
H18A H 0.2507 -0.2100 0.1605 0.018 Uiso 1 1 calc R
H18B H 0.1565 -0.2001 0.1792 0.018 Uiso 1 1 calc R
C19 C 0.2590(4) -0.2266(2) 0.3454(6) 0.0145(13) Uani 1 1 d .
H19A H 0.3252 -0.2203 0.3924 0.017 Uiso 1 1 calc R
H19B H 0.2260 -0.2166 0.4003 0.017 Uiso 1 1 calc R
C20 C 0.2549(4) 0.2212(2) 0.1798(6) 0.0135(13) Uani 1 1 d .
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
O2 U1 O1 176.58(19) . .
O2 U1 O5 92.27(17) . .
O1 U1 O5 91.07(17) . .
O2 U1 O8 90.83(18) . .
O1 U1 O8 88.37(18) . .
O5 U1 O8 115.66(14) . .
O2 U1 O10 90.97(17) . .
O1 U1 O10 86.90(16) . .
O5 U1 O10 116.36(13) . .
O8 U1 O10 127.82(14) . .
O2 U1 O6 88.36(17) . .
O1 U1 O6 88.30(17) . .
O5 U1 O6 179.27(15) . .
O8 U1 O6 63.97(13) . .
O10 U1 O6 63.97(13) . .
O2 U1 O9 85.45(16) . .
O1 U1 O9 95.22(16) . .
O5 U1 O9 66.54(12) . .
O8 U1 O9 175.80(14) . .
O10 U1 O9 50.44(12) . .
O6 U1 O9 113.87(12) . .
O2 U1 O7 93.98(16) . .
O1 U1 O7 88.06(15) . .
O5 U1 O7 65.45(12) . .
O8 U1 O7 50.23(13) . .
O10 U1 O7 174.66(12) . .
O6 U1 O7 114.16(12) . .
O9 U1 O7 131.92(12) . .
O2 U1 C13 93.33(18) . .
O1 U1 C13 87.33(18) . .
O5 U1 C13 91.05(15) . .
O8 U1 C13 24.65(15) . .
O10 U1 C13 152.07(15) . .
O6 U1 C13 88.56(15) . .
O9 U1 C13 157.45(14) . .
O7 U1 C13 25.60(14) . .
O2 U1 C20 88.50(18) . .
O1 U1 C20 90.67(17) . .
O5 U1 C20 91.81(15) . .
O8 U1 C20 152.52(15) . .
O10 U1 C20 24.80(14) . .
O6 U1 C20 88.56(14) . .
O9 U1 C20 25.65(13) . .
O7 U1 C20 157.18(14) . .
C13 U1 C20 176.54(16) . .
O2 U1 U3 89.31(14) . .
O1 U1 U3 93.30(13) . .
O5 U1 U3 28.24(10) . .
O8 U1 U3 143.82(10) . .
O10 U1 U3 88.35(9) . .
O6 U1 U3 152.17(9) . .
O9 U1 U3 38.30(8) . .
O7 U1 U3 93.67(8) . .
C13 U1 U3 119.26(12) . .
C20 U1 U3 63.65(11) . .
O2 U1 U2 99.88(13) . .
O1 U1 U2 83.42(13) . .
O5 U1 U2 28.20(10) . .
O8 U1 U2 88.27(10) . .
O10 U1 U2 142.33(9) . .
O6 U1 U2 151.27(9) . .
O9 U1 U2 94.30(8) . .
O7 U1 U2 38.35(8) . .
C13 U1 U2 63.68(12) . .
C20 U1 U2 118.89(11) . .
U3 U1 U2 56.153(6) . .
O3 U2 O3 172.3(3) . 2_655
O3 U2 O5 95.53(16) . 2_655
O3 U2 O5 90.79(16) 2_655 2_655
O3 U2 O5 90.79(16) . .
O3 U2 O5 95.53(16) 2_655 .
O5 U2 O5 69.1(2) 2_655 .
O3 U2 O7 89.24(15) . 2_655
O3 U2 O7 89.13(15) 2_655 2_655
O5 U2 O7 67.85(13) 2_655 2_655
O5 U2 O7 136.73(14) . 2_655
O3 U2 O7 89.13(15) . .
O3 U2 O7 89.24(15) 2_655 .
O5 U2 O7 136.73(14) 2_655 .
O5 U2 O7 67.85(13) . .
O7 U2 O7 155.39(19) 2_655 .
O3 U2 N3 86.17(13) . .
O3 U2 N3 86.17(13) 2_655 .
O5 U2 N3 145.45(10) 2_655 .
O5 U2 N3 145.45(10) . .
O7 U2 N3 77.69(9) 2_655 .
O7 U2 N3 77.69(9) . .
O3 U2 U3 93.83(13) . .
O3 U2 U3 93.83(13) 2_655 .
O5 U2 U3 34.55(10) 2_655 .
O5 U2 U3 34.55(10) . .
O7 U2 U3 102.31(9) 2_655 .
O7 U2 U3 102.31(9) . .
N3 U2 U3 180.0 . .
O3 U2 U1 99.99(13) . 2_655
O3 U2 U1 83.68(13) 2_655 2_655
O5 U2 U1 27.38(10) 2_655 2_655
O5 U2 U1 96.11(10) . 2_655
O7 U2 U1 41.60(9) 2_655 2_655
O7 U2 U1 161.81(9) . 2_655
N3 U2 U1 118.320(5) . 2_655
U3 U2 U1 61.680(5) . 2_655
O3 U2 U1 83.68(13) . .
O3 U2 U1 99.99(13) 2_655 .
O5 U2 U1 96.11(10) 2_655 .
O5 U2 U1 27.38(10) . .
O7 U2 U1 161.81(9) 2_655 .
O7 U2 U1 41.60(9) . .
N3 U2 U1 118.320(5) . .
U3 U2 U1 61.680(5) . .
U1 U2 U1 123.360(10) 2_655 .
O4 U3 O4 171.1(3) 2_655 .
O4 U3 O5 89.87(16) 2_655 .
O4 U3 O5 97.49(16) . .
O4 U3 O5 97.49(16) 2_655 2_655
O4 U3 O5 89.87(16) . 2_655
O5 U3 O5 69.6(2) . 2_655
O4 U3 O9 91.34(16) 2_655 .
O4 U3 O9 86.58(16) . .
O5 U3 O9 69.04(13) . .
O5 U3 O9 137.61(14) 2_655 .
O4 U3 O9 86.58(16) 2_655 2_655
O4 U3 O9 91.34(16) . 2_655
O5 U3 O9 137.61(14) . 2_655
O5 U3 O9 69.04(13) 2_655 2_655
O9 U3 O9 153.18(18) . 2_655
O4 U3 N2 85.53(13) 2_655 .
O4 U3 N2 85.53(13) . .
O5 U3 N2 145.20(10) . .
O5 U3 N2 145.20(10) 2_655 .
O9 U3 N2 76.59(9) . .
O9 U3 N2 76.59(9) 2_655 .
O4 U3 U2 94.47(13) 2_655 .
O4 U3 U2 94.47(13) . .
O5 U3 U2 34.80(10) . .
O5 U3 U2 34.80(10) 2_655 .
O9 U3 U2 103.41(9) . .
O9 U3 U2 103.41(9) 2_655 .
N2 U3 U2 180.0 . .
O4 U3 U1 90.69(13) 2_655 .
O4 U3 U1 93.48(13) . .
O5 U3 U1 27.62(10) . .
O5 U3 U1 96.85(10) 2_655 .
O9 U3 U1 41.43(9) . .
O9 U3 U1 165.10(9) 2_655 .
N2 U3 U1 117.833(5) . .
U2 U3 U1 62.167(5) . .
O4 U3 U1 93.48(13) 2_655 2_655
O4 U3 U1 90.69(12) . 2_655
O5 U3 U1 96.85(10) . 2_655
O5 U3 U1 27.62(10) 2_655 2_655
O9 U3 U1 165.10(9) . 2_655
O9 U3 U1 41.43(9) 2_655 2_655
N2 U3 U1 117.833(5) . 2_655
U2 U3 U1 62.167(5) . 2_655
U1 U3 U1 124.334(10) . 2_655
U1 O5 U3 124.14(17) . .
U1 O5 U2 124.42(17) . .
U3 O5 U2 110.65(17) . .
U1 O6 H6A 122(5) . .
U1 O6 H6B 114(5) . .
H6A O6 H6B 113(7) . .
C13 O7 U2 165.6(4) . .
C13 O7 U1 90.0(3) . .
U2 O7 U1 100.05(13) . .
C13 O8 U1 101.7(4) . .
C20 O9 U3 164.6(4) . .
C20 O9 U1 90.9(3) . .
U3 O9 U1 100.27(13) . .
C20 O10 U1 99.7(3) . .
C1 N1 C1 117.6(7) . 2
C6 N2 C6 118.0(7) 2_655 .
C6 N2 U3 121.0(4) 2_655 .
C6 N2 U3 121.0(4) . .
C7 N3 C7 116.5(7) 2_655 .
C7 N3 U2 121.7(3) 2_655 .
C7 N3 U2 121.7(3) . .
C12 N4 C12 113.5(7) . 2_655
N1 C1 C2 123.2(6) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 119.7(6) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C2 116.5(8) 2 .
C2 C3 C4 121.7(4) 2 3_445
C2 C3 C4 121.7(4) . 3_445
C5 C4 C5 116.6(8) . 2_655
C5 C4 C3 121.7(4) . 3
C5 C4 C3 121.7(4) 2_655 3
C6 C5 C4 120.4(6) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
N2 C6 C5 122.3(6) . .
N2 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
N3 C7 C8 123.7(5) . .
N3 C7 H7 118.2 . .
C8 C7 H7 118.2 . .
C7 C8 C9 119.6(5) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C8 C9 C8 116.9(7) . 2_655
C8 C9 C10 121.6(4) . .
C8 C9 C10 121.6(4) 2_655 .
C11 C10 C11 116.2(8) 2_655 .
C11 C10 C9 121.9(4) 2_655 .
C11 C10 C9 121.9(4) . .
C12 C11 C10 119.1(6) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
N4 C12 C11 126.0(6) . .
N4 C12 H12 117.0 . .
C11 C12 H12 117.0 . .
O8 C13 O7 118.0(6) . .
O8 C13 C14 119.8(5) . .
O7 C13 C14 122.2(5) . .
O8 C13 U1 53.7(3) . .
O7 C13 U1 64.4(3) . .
C14 C13 U1 171.9(4) . .
C13 C14 C15 111.1(5) . .
C13 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C16 C15 C14 113.5(5) . .
C16 C15 H15A 108.9 . .
C14 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
C14 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
C15 C16 C17 114.0(5) . .
C15 C16 H16A 108.8 . .
C17 C16 H16A 108.8 . .
C15 C16 H16B 108.8 . .
C17 C16 H16B 108.8 . .
H16A C16 H16B 107.6 . .
C18 C17 C16 114.9(5) . .
C18 C17 H17A 108.5 . .
C16 C17 H17A 108.5 . .
C18 C17 H17B 108.5 . .
C16 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C17 C18 C19 112.2(5) . .
C17 C18 H18A 109.2 . .
C19 C18 H18A 109.2 . .
C17 C18 H18B 109.2 . .
C19 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C20 C19 C18 112.5(5) 4_545 .
C20 C19 H19A 109.1 4_545 .
C18 C19 H19A 109.1 . .
C20 C19 H19B 109.1 4_545 .
C18 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
O10 C20 O9 118.9(5) . .
O10 C20 C19 120.9(5) . 4
O9 C20 C19 120.2(5) . 4
O10 C20 U1 55.5(3) . .
O9 C20 U1 63.4(3) . .
C19 C20 U1 176.3(4) 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.770(4) .
U1 O1 1.780(4) .
U1 O5 2.197(4) .
U1 O8 2.425(4) .
U1 O10 2.465(4) .
U1 O6 2.591(4) .
U1 O9 2.638(4) .
U1 O7 2.657(4) .
U1 C13 2.947(6) .
U1 C20 2.949(6) .
U1 U3 3.9225(3) .
U1 U2 3.9403(3) .
U2 O3 1.780(4) .
U2 O3 1.780(4) 2_655
U2 O5 2.257(4) 2_655
U2 O5 2.257(4) .
U2 O7 2.483(4) 2_655
U2 O7 2.483(4) .
U2 N3 2.574(7) .
U2 U3 3.7007(4) .
U2 U1 3.9403(3) 2_655
U3 O4 1.784(4) 2_655
U3 O4 1.784(4) .
U3 O5 2.243(4) .
U3 O5 2.243(4) 2_655
U3 O9 2.471(4) .
U3 O9 2.471(4) 2_655
U3 N2 2.603(7) .
U3 U1 3.9225(3) 2_655
O6 H6A 0.79(2) .
O6 H6B 0.78(2) .
O7 C13 1.273(7) .
O8 C13 1.255(7) .
O9 C20 1.277(6) .
O10 C20 1.255(7) .
N1 C1 1.332(7) .
N1 C1 1.332(7) 2
N2 C6 1.350(6) 2_655
N2 C6 1.350(6) .
N3 C7 1.351(6) 2_655
N3 C7 1.351(6) .
N4 C12 1.352(7) .
N4 C12 1.352(7) 2_655
C1 C2 1.388(8) .
C1 H1 0.9300 .
C2 C3 1.397(7) .
C2 H2 0.9300 .
C3 C2 1.397(7) 2
C3 C4 1.495(11) 3_445
C4 C5 1.395(7) .
C4 C5 1.395(7) 2_655
C4 C3 1.495(11) 3
C5 C6 1.389(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.378(8) .
C7 H7 0.9300 .
C8 C9 1.403(7) .
C8 H8 0.9300 .
C9 C8 1.403(7) 2_655
C9 C10 1.468(11) .
C10 C11 1.410(7) 2_655
C10 C11 1.410(7) .
C11 C12 1.375(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.480(8) .
C14 C15 1.542(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.506(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.526(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.500(9) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.522(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.486(8) 4_545
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C19 1.486(8) 4
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
O6 H6A N1 0.79(2) 2.19(2) 2.973(7) 174(7) .
O6 H6B N4 0.78(2) 2.19(2) 2.960(7) 169(7) 3_455
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C8 C9 C10 C11 -32.4(4) . . .
C5 C4 C3 C2 3.8(4) 3 3 3
