#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179755 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005169.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_7005169
loop_
_publ_author_name
'Wang, Chih-Min'
'Wu, Yi-Ying'
'Chen, Pei-Lin'
'Lii, Kwang-Hwa'
_publ_section_title
;
 Organically templated uranium(IV) fluorooxalates with layer
 structures: (H4TREN)[U2F6(C2O4)3].4H2O (TREN =
 tris(2-aminoethyl)amine) and (H4APPIP)[U2F6(C2O4)3].4H2O (APPIP =
 1,4-bis(3-amino-propyl)piperazine).
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1034
_journal_page_last               1037
_journal_paper_doi               10.1039/b617333k
_journal_year                    2007
_chemical_formula_moiety         (C10H28N4)[U2F6(C2O4)3].4H2O
_chemical_formula_sum            'C16 H36 F6 N4 O16 U2'
_chemical_formula_weight         1130.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.430(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3309(8)
_cell_length_b                   15.5639(11)
_cell_length_c                   17.5369(11)
_cell_measurement_temperature    296(2)
_cell_volume                     2807.1(3)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23468
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    11.644
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.759
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.00017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0249
_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)+(0.0253P)²+8.2404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                5121
_reflns_number_total             6305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617333k.txt
_cod_data_source_block           ufox-2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
U1 U 0.041313(15) 0.230248(10) 0.066618(9) 0.01481(6) Uani 1 1 d . . .
U2 U 0.572948(15) 0.232295(11) 0.298758(9) 0.01641(6) Uani 1 1 d . . .
F1 F 0.0866(3) 0.09461(17) 0.06500(16) 0.0280(6) Uani 1 1 d . . .
F2 F 0.1148(3) 0.35850(17) 0.08028(16) 0.0279(6) Uani 1 1 d . . .
F3 F 0.1285(3) 0.24554(18) -0.04240(16) 0.0251(6) Uani 1 1 d . . .
F4 F 0.5211(3) 0.09714(18) 0.29883(16) 0.0299(7) Uani 1 1 d . . .
F5 F 0.4965(3) 0.2441(2) 0.41177(17) 0.0316(7) Uani 1 1 d . . .
F6 F 0.4961(3) 0.36037(18) 0.27734(16) 0.0291(7) Uani 1 1 d . . .
O1 O -0.1099(3) 0.3278(2) -0.0140(2) 0.0280(8) Uani 1 1 d . . .
O2 O -0.1170(3) 0.1585(2) -0.0290(2) 0.0260(8) Uani 1 1 d . . .
O3 O -0.1086(3) 0.3156(2) 0.14523(19) 0.0222(7) Uani 1 1 d . . .
O4 O -0.1095(3) 0.1476(2) 0.14807(18) 0.0205(7) Uani 1 1 d . . .
O5 O 0.2913(3) 0.2186(2) 0.08478(19) 0.0224(7) Uani 1 1 d . . .
O6 O 0.1450(3) 0.2227(2) 0.20015(19) 0.0253(8) Uani 1 1 d . . .
O7 O -0.2678(3) 0.3407(2) -0.10922(19) 0.0267(8) Uani 1 1 d . . .
O8 O -0.2758(3) 0.1697(2) -0.12350(19) 0.0245(7) Uani 1 1 d . . .
O9 O -0.2809(3) 0.3188(2) 0.21373(19) 0.0243(7) Uani 1 1 d . . .
O10 O -0.2734(3) 0.1480(2) 0.22263(19) 0.0230(7) Uani 1 1 d . . .
O11 O 0.4710(3) 0.2177(2) 0.16531(19) 0.0233(7) Uani 1 1 d . . .
O12 O 0.3231(3) 0.2218(2) 0.28290(19) 0.0287(8) Uani 1 1 d . . .
N1 N -0.2891(5) 0.0014(3) -0.0229(3) 0.0378(12) Uani 1 1 d . . .
HN1A H -0.3097 0.0588 -0.0078 0.050 Uiso 1 1 d . . .
HN1B H -0.3309 -0.0019 -0.0708 0.050 Uiso 1 1 d . . .
HN1C H -0.2053 -0.0105 -0.0253 0.050 Uiso 1 1 d . . .
N2 N -0.0785(4) -0.0183(3) 0.1951(2) 0.0251(9) Uani 1 1 d . . .
HN2 H -0.0891 0.0418 0.1853 0.050 Uiso 1 1 d . . .
N3 N 0.0596(4) -0.0118(3) 0.3460(3) 0.0305(10) Uani 1 1 d . . .
HN3 H 0.0686 -0.0726 0.3559 0.050 Uiso 1 1 d . . .
N4 N 0.3460(4) 0.1400(3) 0.4891(3) 0.0358(11) Uani 1 1 d . . .
HN4A H 0.2715 0.1591 0.4871 0.050 Uiso 1 1 d . . .
HN4B H 0.3833 0.1290 0.5366 0.050 Uiso 1 1 d . . .
HN4C H 0.4103 0.1801 0.4639 0.050 Uiso 1 1 d . . .
C1 C -0.1906(4) 0.2987(3) -0.0649(3) 0.0202(9) Uani 1 1 d . . .
C2 C -0.1946(4) 0.2005(3) -0.0730(3) 0.0204(9) Uani 1 1 d . . .
C3 C -0.1961(4) 0.2815(3) 0.1807(3) 0.0175(9) Uani 1 1 d . . .
C4 C -0.1935(4) 0.1837(3) 0.1839(2) 0.0157(9) Uani 1 1 d . . .
C5 C 0.3493(4) 0.2188(3) 0.1492(3) 0.0178(9) Uani 1 1 d . . .
C6 C 0.2660(4) 0.2216(3) 0.2174(3) 0.0194(10) Uani 1 1 d . . .
C7 C -0.3367(6) -0.0614(4) 0.0315(3) 0.0364(13) Uani 1 1 d . . .
H7A H -0.3117 -0.1188 0.0173 0.044 Uiso 1 1 calc R . .
H7B H -0.4310 -0.0592 0.0280 0.044 Uiso 1 1 calc R . .
C8 C -0.2837(6) -0.0438(4) 0.1121(3) 0.0362(13) Uani 1 1 d . . .
H8A H -0.3306 -0.0783 0.1465 0.043 Uiso 1 1 calc R . .
H8B H -0.2977 0.0162 0.1239 0.043 Uiso 1 1 calc R . .
C9 C -0.1399(6) -0.0639(4) 0.1256(3) 0.0384(14) Uani 1 1 d . . .
H9A H -0.1281 -0.1254 0.1322 0.046 Uiso 1 1 calc R . .
H9B H -0.0971 -0.0465 0.0812 0.046 Uiso 1 1 calc R . .
C10 C -0.1443(5) -0.0366(3) 0.2656(3) 0.0256(11) Uani 1 1 d . . .
H10A H -0.1399 -0.0976 0.2768 0.031 Uiso 1 1 calc R . .
H10B H -0.2351 -0.0203 0.2574 0.031 Uiso 1 1 calc R . .
C11 C 0.0633(5) -0.0378(4) 0.2084(3) 0.0321(12) Uani 1 1 d . . .
H11A H 0.1056 -0.0209 0.1636 0.038 Uiso 1 1 calc R . .
H11B H 0.0751 -0.0992 0.2154 0.038 Uiso 1 1 calc R . .
C12 C -0.0794(5) 0.0127(3) 0.3317(3) 0.0282(11) Uani 1 1 d . . .
H12A H -0.0860 0.0738 0.3209 0.034 Uiso 1 1 calc R . .
H12B H -0.1233 0.0013 0.3772 0.034 Uiso 1 1 calc R . .
C13 C 0.1259(5) 0.0086(3) 0.2776(3) 0.0351(13) Uani 1 1 d . . .
H13A H 0.2166 -0.0080 0.2862 0.042 Uiso 1 1 calc R . .
H13B H 0.1223 0.0701 0.2685 0.042 Uiso 1 1 calc R . .
C14 C 0.1183(6) 0.0283(4) 0.4197(4) 0.0539(19) Uani 1 1 d . . .
H14A H 0.1161 0.0902 0.4138 0.065 Uiso 1 1 calc R . .
H14B H 0.0639 0.0138 0.4601 0.065 Uiso 1 1 calc R . .
C15 C 0.2542(7) 0.0021(4) 0.4449(4) 0.0538(18) Uani 1 1 d . . .
H15A H 0.2588 -0.0141 0.4985 0.065 Uiso 1 1 calc R . .
H15B H 0.2750 -0.0485 0.4162 0.065 Uiso 1 1 calc R . .
C16 C 0.3522(7) 0.0669(4) 0.4359(4) 0.0534(18) Uani 1 1 d . . .
H16A H 0.3417 0.0882 0.3837 0.064 Uiso 1 1 calc R . .
H16B H 0.4375 0.0406 0.4442 0.064 Uiso 1 1 calc R . .
OW1 O -0.0091(4) 0.2691(3) -0.1806(2) 0.0382(10) Uani 1 1 d . . .
HO1A H 0.0533 0.2671 -0.2138 0.050 Uiso 1 1 d . . .
HO1B H 0.0411 0.2632 -0.1309 0.050 Uiso 1 1 d . . .
OW2 O 0.6098(4) 0.3329(3) 0.5375(2) 0.0505(12) Uani 1 1 d . . .
HO2A H 0.5704 0.3329 0.4708 0.050 Uiso 1 1 d . . .
HO2B H 0.5216 0.3142 0.5543 0.050 Uiso 1 1 d . . .
OW3 O 0.6057(5) 0.5121(3) 0.3268(2) 0.0547(13) Uani 1 1 d . . .
HO3A H 0.5520 0.5487 0.3005 0.050 Uiso 1 1 d . . .
HO3B H 0.5861 0.4570 0.3072 0.050 Uiso 1 1 d . . .
OW4 O 0.5717(6) -0.0645(3) 0.3657(3) 0.0630(14) Uani 1 1 d . . .
HO4A H 0.5619 -0.0028 0.3497 0.050 Uiso 1 1 d . . .
HO4B H 0.5649 -0.0792 0.3167 0.050 Uiso 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'
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
F2 U1 F1 146.79(11) . . ?
F2 U1 F3 80.01(11) . . ?
F1 U1 F3 89.28(11) . . ?
F2 U1 O6 79.74(11) . . ?
F1 U1 O6 83.79(11) . . ?
F3 U1 O6 130.41(11) . . ?
F2 U1 O2 134.10(11) . . ?
F1 U1 O2 71.51(11) . . ?
F3 U1 O2 76.15(11) . . ?
O6 U1 O2 144.09(11) . . ?
F2 U1 O1 72.24(11) . . ?
F1 U1 O1 134.84(11) . . ?
F3 U1 O1 74.34(11) . . ?
O6 U1 O1 138.42(11) . . ?
O2 U1 O1 63.84(11) . . ?
F2 U1 O3 71.33(10) . . ?
F1 U1 O3 131.34(10) . . ?
F3 U1 O3 137.24(10) . . ?
O6 U1 O3 75.18(11) . . ?
O2 U1 O3 101.79(11) . . ?
O1 U1 O3 67.15(11) . . ?
F2 U1 O4 129.38(10) . . ?
F1 U1 O4 70.16(10) . . ?
F3 U1 O4 149.32(10) . . ?
O6 U1 O4 71.38(11) . . ?
O2 U1 O4 75.82(11) . . ?
O1 U1 O4 103.80(11) . . ?
O3 U1 O4 61.68(10) . . ?
F2 U1 O5 73.24(11) . . ?
F1 U1 O5 73.59(11) . . ?
F3 U1 O5 68.13(10) . . ?
O6 U1 O5 62.79(11) . . ?
O2 U1 O5 129.57(11) . . ?
O1 U1 O5 132.34(11) . . ?
O3 U1 O5 128.62(11) . . ?
O4 U1 O5 123.47(10) . . ?
F6 U2 F4 143.68(11) . . ?
F6 U2 F5 85.55(11) . . ?
F4 U2 F5 88.35(11) . . ?
F6 U2 O7 138.36(11) . 4_666 ?
F4 U2 O7 72.74(11) . 4_666 ?
F5 U2 O7 74.03(12) . 4_666 ?
F6 U2 O11 78.75(11) . . ?
F4 U2 O11 80.16(11) . . ?
F5 U2 O11 134.18(11) . . ?
O7 U2 O11 140.39(11) 4_666 . ?
F6 U2 O8 74.50(11) . 4_666 ?
F4 U2 O8 137.21(11) . 4_666 ?
F5 U2 O8 73.58(11) . 4_666 ?
O7 U2 O8 65.14(11) 4_666 4_666 ?
O11 U2 O8 139.35(11) . 4_666 ?
F6 U2 O10 128.52(11) . 1_655 ?
F4 U2 O10 70.46(11) . 1_655 ?
F5 U2 O10 144.14(11) . 1_655 ?
O7 U2 O10 72.20(11) 4_666 1_655 ?
O11 U2 O10 71.78(11) . 1_655 ?
O8 U2 O10 102.30(11) 4_666 1_655 ?
F6 U2 O12 72.07(11) . . ?
F4 U2 O12 72.17(12) . . ?
F5 U2 O12 70.27(11) . . ?
O7 U2 O12 129.83(11) 4_666 . ?
O11 U2 O12 63.96(11) . . ?
O8 U2 O12 131.88(11) 4_666 . ?
O10 U2 O12 125.56(11) 1_655 . ?
F6 U2 O9 69.31(10) . 1_655 ?
F4 U2 O9 131.28(11) . 1_655 ?
F5 U2 O9 138.46(11) . 1_655 ?
O7 U2 O9 103.05(11) 4_666 1_655 ?
O11 U2 O9 74.00(11) . 1_655 ?
O8 U2 O9 68.20(11) 4_666 1_655 ?
O10 U2 O9 62.53(10) 1_655 1_655 ?
O12 U2 O9 127.04(11) . 1_655 ?
C1 O1 U1 121.4(3) . . ?
C2 O2 U1 121.6(3) . . ?
C3 O3 U1 123.3(3) . . ?
C4 O4 U1 122.9(3) . . ?
C5 O5 U1 120.6(3) . . ?
C6 O6 U1 123.8(3) . . ?
C1 O7 U2 121.0(3) . 4_465 ?
C2 O8 U2 119.6(3) . 4_465 ?
C3 O9 U2 120.1(3) . 1_455 ?
C4 O10 U2 122.4(3) . 1_455 ?
C5 O11 U2 122.3(3) . . ?
C6 O12 U2 118.9(3) . . ?
C7 N1 HN1A 109.9 . . ?
C7 N1 HN1B 113.6 . . ?
HN1A N1 HN1B 102.0 . . ?
C7 N1 HN1C 106.1 . . ?
HN1A N1 HN1C 116.6 . . ?
HN1B N1 HN1C 108.9 . . ?
C11 N2 C10 110.4(4) . . ?
C11 N2 C9 111.4(4) . . ?
C10 N2 C9 113.1(4) . . ?
C11 N2 HN2 108.7 . . ?
C10 N2 HN2 106.4 . . ?
C9 N2 HN2 106.5 . . ?
C13 N3 C12 109.0(4) . . ?
C13 N3 C14 115.4(5) . . ?
C12 N3 C14 110.0(4) . . ?
C13 N3 HN3 108.3 . . ?
C12 N3 HN3 111.0 . . ?
C14 N3 HN3 103.1 . . ?
C16 N4 HN4A 110.4 . . ?
C16 N4 HN4B 113.4 . . ?
HN4A N4 HN4B 115.1 . . ?
C16 N4 HN4C 97.3 . . ?
HN4A N4 HN4C 113.5 . . ?
HN4B N4 HN4C 105.8 . . ?
O7 C1 O1 127.0(5) . . ?
O7 C1 C2 117.1(4) . . ?
O1 C1 C2 116.0(4) . . ?
O2 C2 O8 125.8(5) . . ?
O2 C2 C1 117.1(4) . . ?
O8 C2 C1 117.1(4) . . ?
O9 C3 O3 127.2(4) . . ?
O9 C3 C4 117.5(4) . . ?
O3 C3 C4 115.3(4) . . ?
O10 C4 O4 126.8(4) . . ?
O10 C4 C3 117.1(4) . . ?
O4 C4 C3 116.1(4) . . ?
O5 C5 O11 126.5(4) . . ?
O5 C5 C6 117.1(4) . . ?
O11 C5 C6 116.4(4) . . ?
O12 C6 O6 126.6(4) . . ?
O12 C6 C5 117.9(4) . . ?
O6 C6 C5 115.4(4) . . ?
N1 C7 C8 112.0(5) . . ?
N1 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 112.1(5) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 C8 111.3(4) . . ?
N2 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C12 109.8(4) . . ?
N2 C10 H10A 109.7 . . ?
C12 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C12 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C13 111.7(4) . . ?
N2 C11 H11A 109.3 . . ?
C13 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C13 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 C10 110.7(4) . . ?
N3 C12 H12A 109.5 . . ?
C10 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N3 C13 C11 110.9(4) . . ?
N3 C13 H13A 109.5 . . ?
C11 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 N3 115.6(5) . . ?
C15 C14 H14A 108.4 . . ?
N3 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
N3 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 115.3(6) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 N4 113.3(5) . . ?
C15 C16 H16A 108.9 . . ?
N4 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
N4 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
HO1A OW1 HO1B 102.7 . . ?
HO2A OW2 HO2B 92.9 . . ?
HO3A OW3 HO3B 107.0 . . ?
HO4A OW4 HO4B 88.8 . . ?
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
U1 F2 2.141(3) . ?
U1 F1 2.163(3) . ?
U1 F3 2.202(3) . ?
U1 O6 2.484(3) . ?
U1 O2 2.493(3) . ?
U1 O1 2.516(3) . ?
U1 O3 2.544(3) . ?
U1 O4 2.558(3) . ?
U1 O5 2.579(3) . ?
U2 F6 2.165(3) . ?
U2 F4 2.171(3) . ?
U2 F5 2.209(3) . ?
U2 O7 2.470(3) 4_666 ?
U2 O11 2.484(3) . ?
U2 O8 2.494(3) 4_666 ?
U2 O10 2.535(3) 1_655 ?
U2 O12 2.575(3) . ?
U2 O9 2.597(3) 1_655 ?
O1 C1 1.247(5) . ?
O2 C2 1.244(5) . ?
O3 C3 1.261(5) . ?
O4 C4 1.252(5) . ?
O5 C5 1.227(6) . ?
O6 C6 1.258(6) . ?
O7 C1 1.244(5) . ?
O7 U2 2.470(3) 4_465 ?
O8 C2 1.256(5) . ?
O8 U2 2.494(3) 4_465 ?
O9 C3 1.239(5) . ?
O9 U2 2.597(3) 1_455 ?
O10 C4 1.248(5) . ?
O10 U2 2.535(3) 1_455 ?
O11 C5 1.262(6) . ?
O12 C6 1.241(6) . ?
N1 C7 1.481(7) . ?
N1 HN1A 0.9620 . ?
N1 HN1B 0.9090 . ?
N1 HN1C 0.8901 . ?
N2 C11 1.492(6) . ?
N2 C10 1.494(6) . ?
N2 C9 1.498(7) . ?
N2 HN2 0.9558 . ?
N3 C13 1.471(7) . ?
N3 C12 1.484(7) . ?
N3 C14 1.510(7) . ?
N3 HN3 0.9650 . ?
N4 C16 1.476(7) . ?
N4 HN4A 0.8224 . ?
N4 HN4B 0.9013 . ?
N4 HN4C 1.0399 . ?
C1 C2 1.535(7) . ?
C3 C4 1.524(6) . ?
C5 C6 1.538(6) . ?
C7 C8 1.492(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.515(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.495(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C13 1.505(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.489(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.448(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
OW1 HO1A 0.9090 . ?
OW1 HO1B 0.9758 . ?
OW2 HO2A 1.2012 . ?
OW2 HO2B 1.0264 . ?
OW3 HO3A 0.8923 . ?
OW3 HO3B 0.9385 . ?
OW4 HO4A 1.0032 . ?
OW4 HO4B 0.8854 . ?
