#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/96/7209695.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_7209695
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 One- to three-dimensional uranyl--organic assemblies with 3-sulfophthalic
 and 5-sulfoisophthalic acids
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2401
_journal_paper_doi               10.1039/c3ce26996e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C12 H13 N2 O11.5 S U'
_chemical_formula_weight         639.33
_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                 100.470(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5202(6)
_cell_length_b                   14.4501(10)
_cell_length_c                   22.0213(10)
_cell_measurement_reflns_used    107052
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.74
_cell_volume                     3604.8(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and seven ω scans with 2° steps (487 frames)'
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            107052
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.186
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.568
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9266
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                6577
_reflns_number_total             9266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26996e.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H13 N2 O11.50 S U'
_cod_database_code               7209695
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
U1 U 0.55480(2) 0.220855(18) 0.026124(10) 0.02455(8) Uani 1 1 d .
U2 U 0.91247(2) 0.256393(18) 0.229449(10) 0.02583(8) Uani 1 1 d .
S1 S 0.18067(14) 0.15166(12) 0.21101(7) 0.0288(4) Uani 1 1 d .
S2 S 1.28673(13) 0.32281(12) 0.05315(7) 0.0285(4) Uani 1 1 d .
O1 O 0.5279(4) 0.1001(3) 0.02123(18) 0.0330(11) Uani 1 1 d .
O2 O 0.5812(4) 0.3398(3) 0.03122(19) 0.0349(11) Uani 1 1 d .
O3 O 0.8915(4) 0.1376(4) 0.23435(19) 0.0383(12) Uani 1 1 d .
O4 O 0.9290(4) 0.3765(3) 0.22536(18) 0.0334(11) Uani 1 1 d .
O5 O 0.5877(4) 0.2044(4) 0.1345(2) 0.0384(12) Uani 1 1 d .
O6 O 0.7093(4) 0.2739(3) 0.21039(19) 0.0329(11) Uani 1 1 d .
O7 O 0.6037(4) 0.2744(3) 0.4215(2) 0.0324(11) Uani 1 1 d .
O8 O 0.4166(4) 0.2604(3) 0.4285(2) 0.0317(11) Uani 1 1 d .
O9 O 0.1070(4) 0.2366(3) 0.20802(19) 0.0283(10) Uani 1 1 d .
O10 O 0.1506(4) 0.0859(3) 0.25460(19) 0.0356(11) Uani 1 1 d .
O11 O 0.1828(4) 0.1149(3) 0.15011(18) 0.0363(12) Uani 1 1 d .
O12 O 0.7562(4) 0.1927(3) 0.04210(17) 0.0292(10) Uani 1 1 d .
O13 O 0.8791(4) 0.2463(4) 0.1227(2) 0.0437(14) Uani 1 1 d .
O14 O 0.8651(4) 0.2238(3) -0.16665(19) 0.0315(11) Uani 1 1 d .
O15 O 1.0509(4) 0.2465(3) -0.1726(2) 0.0312(11) Uani 1 1 d .
O16 O 1.3634(4) 0.2403(3) 0.0496(2) 0.0306(11) Uani 1 1 d .
O17 O 1.2823(4) 0.3455(4) 0.11571(17) 0.0368(12) Uani 1 1 d .
O18 O 1.3172(4) 0.3973(3) 0.01531(19) 0.0363(11) Uani 1 1 d .
O19 O 0.2856(7) -0.0577(5) 0.1472(3) 0.098(2) Uani 1 1 d .
O20 O 0.5095(7) -0.0255(5) 0.1367(3) 0.097(2) Uani 1 1 d .
O21 O 1.2300(9) 0.4371(6) 0.2248(4) 0.096(3) Uani 0.75 1 d P
O22 O 0.9537(16) 0.4890(13) -0.0287(8) 0.036(4) Uani 0.25 1 d PU
O23 O 0.8242(16) 0.4634(13) 0.0774(9) 0.034(4) Uani 0.34 1 d P
O24 O 0.8510(14) 0.4646(11) 0.0417(7) 0.042(4) Uani 0.33 1 d PU
O25 O 0.8675(16) 0.4918(12) 0.0968(8) 0.028(4) Uani 0.33 1 d P
O26 O 0.9907(8) 0.5370(7) 0.1435(4) 0.066(3) Uani 0.67 1 d PU
O27 O 1.0650(14) 0.5319(12) 0.0992(7) 0.052(4) Uani 0.33 1 d PU
N1 N 0.6457(7) 0.4982(6) 0.1291(5) 0.078(3) Uani 1 1 d .
H1 H 0.7070 0.4809 0.1092 0.093 Uiso 1 1 d R
N2 N 0.4387(7) 0.5141(5) 0.1714(3) 0.065(2) Uani 1 1 d .
N3 N 0.7352(9) -0.0445(8) 0.0992(6) 0.113(4) Uani 1 1 d .
H3 H 0.6643 -0.0530 0.1052 0.136 Uiso 1 1 calc R
N4 N 0.9557(7) -0.0103(6) 0.0760(5) 0.079(3) Uani 1 1 d .
C1 C 0.6122(5) 0.2344(5) 0.1880(3) 0.0256(14) Uani 1 1 d .
C2 C 0.4974(6) 0.2621(4) 0.3958(3) 0.0267(15) Uani 1 1 d .
C3 C 0.5225(6) 0.2263(5) 0.2292(3) 0.0256(14) Uani 1 1 d .
C4 C 0.5506(6) 0.2486(4) 0.2912(3) 0.0267(14) Uani 1 1 d .
H4 H 0.6267 0.2680 0.3079 0.032 Uiso 1 1 calc R
C5 C 0.4666(6) 0.2424(4) 0.3286(3) 0.0248(14) Uani 1 1 d .
C6 C 0.3522(5) 0.2149(4) 0.3038(3) 0.0258(14) Uani 1 1 d .
H6 H 0.2946 0.2123 0.3284 0.031 Uiso 1 1 calc R
C7 C 0.3253(5) 0.1911(5) 0.2411(3) 0.0275(14) Uani 1 1 d .
C8 C 0.4091(5) 0.1966(4) 0.2038(3) 0.0245(14) Uani 1 1 d .
H8 H 0.3902 0.1807 0.1622 0.029 Uiso 1 1 calc R
C9 C 0.8544(6) 0.2267(5) 0.0668(3) 0.0274(15) Uani 1 1 d .
C10 C 0.9717(6) 0.2380(5) -0.1404(3) 0.0272(15) Uani 1 1 d .
C11 C 0.9466(6) 0.2416(5) 0.0273(3) 0.0262(14) Uani 1 1 d .
C12 C 0.9174(6) 0.2306(5) -0.0358(3) 0.0262(14) Uani 1 1 d .
H12 H 0.8413 0.2128 -0.0539 0.031 Uiso 1 1 calc R
C13 C 1.0016(6) 0.2463(5) -0.0723(3) 0.0270(15) Uani 1 1 d .
C14 C 1.1166(6) 0.2732(5) -0.0445(3) 0.0282(15) Uani 1 1 d .
H14 H 1.1737 0.2839 -0.0686 0.034 Uiso 1 1 calc R
C15 C 1.1437(5) 0.2835(5) 0.0188(3) 0.0266(14) Uani 1 1 d .
C16 C 1.0609(6) 0.2691(4) 0.0550(3) 0.0255(14) Uani 1 1 d .
H16 H 1.0800 0.2775 0.0975 0.031 Uiso 1 1 calc R
C17 C 0.6399(9) 0.4743(6) 0.1880(5) 0.066(3) Uani 1 1 d .
H17 H 0.7055 0.4528 0.2154 0.079 Uiso 1 1 calc R
C18 C 0.5325(10) 0.4834(7) 0.2045(4) 0.070(3) Uani 1 1 d .
H18 H 0.5272 0.4652 0.2444 0.084 Uiso 1 1 calc R
C19 C 0.4456(8) 0.5357(6) 0.1151(4) 0.057(2) Uani 1 1 d .
H19 H 0.3770 0.5566 0.0898 0.068 Uiso 1 1 calc R
C20 C 0.5435(10) 0.5305(6) 0.0900(4) 0.063(3) Uani 1 1 d .
H20 H 0.5436 0.5472 0.0492 0.076 Uiso 1 1 calc R
C21 C 0.7580(9) -0.0427(7) 0.0414(6) 0.079(3) Uani 1 1 d .
H21 H 0.6972 -0.0542 0.0083 0.095 Uiso 1 1 calc R
C22 C 0.8656(8) -0.0247(6) 0.0309(4) 0.061(2) Uani 1 1 d .
H22 H 0.8778 -0.0223 -0.0097 0.073 Uiso 1 1 calc R
C23 C 0.9305(9) -0.0153(7) 0.1349(6) 0.074(3) Uani 1 1 d .
H23 H 0.9922 -0.0058 0.1679 0.089 Uiso 1 1 calc R
C24 C 0.8245(8) -0.0328(7) 0.1478(5) 0.064(3) Uani 1 1 d .
H24 H 0.8122 -0.0368 0.1883 0.077 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'
S S 0.1246 0.1234 '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 179.8(2) . .
O2 U1 O12 90.30(18) . .
O1 U1 O12 89.73(18) . .
O2 U1 O5 92.31(19) . .
O1 U1 O5 87.50(18) . .
O12 U1 O5 81.76(14) . .
O2 U1 O16 91.56(18) . 1_455
O1 U1 O16 88.34(18) . 1_455
O12 U1 O16 158.79(14) . 1_455
O5 U1 O16 77.06(15) . 1_455
O2 U1 O8 91.44(18) . 4_565
O1 U1 O8 88.70(17) . 4_565
O12 U1 O8 128.80(14) . 4_565
O5 U1 O8 149.19(15) . 4_565
O16 U1 O8 72.28(15) 1_455 4_565
O2 U1 O7 88.04(17) . 4_565
O1 U1 O7 92.16(17) . 4_565
O12 U1 O7 75.82(14) . 4_565
O5 U1 O7 157.58(15) . 4_565
O16 U1 O7 125.36(14) 1_455 4_565
O8 U1 O7 53.12(14) 4_565 4_565
O3 U2 O4 178.1(2) . .
O3 U2 O6 88.39(19) . .
O4 U2 O6 89.91(19) . .
O3 U2 O13 90.08(19) . .
O4 U2 O13 90.57(19) . .
O6 U2 O13 81.19(16) . .
O3 U2 O9 92.30(19) . 1_655
O4 U2 O9 89.62(18) . 1_655
O6 U2 O9 158.52(15) . 1_655
O13 U2 O9 77.34(16) . 1_655
O3 U2 O15 90.23(17) . 4_566
O4 U2 O15 90.15(17) . 4_566
O6 U2 O15 129.71(15) . 4_566
O13 U2 O15 149.09(16) . 4_566
O9 U2 O15 71.76(14) 1_655 4_566
O3 U2 O14 90.03(18) . 4_566
O4 U2 O14 88.68(18) . 4_566
O6 U2 O14 76.62(14) . 4_566
O13 U2 O14 157.80(16) . 4_566
O9 U2 O14 124.83(14) 1_655 4_566
O15 U2 O14 53.11(14) 4_566 4_566
O10 S1 O11 115.0(3) . .
O10 S1 O9 111.7(3) . .
O11 S1 O9 111.6(3) . .
O10 S1 C7 106.7(3) . .
O11 S1 C7 106.9(3) . .
O9 S1 C7 104.0(3) . .
O17 S2 O18 116.2(3) . .
O17 S2 O16 111.0(3) . .
O18 S2 O16 110.9(3) . .
O17 S2 C15 107.0(3) . .
O18 S2 C15 107.3(3) . .
O16 S2 C15 103.5(3) . .
C1 O5 U1 153.3(5) . .
C1 O6 U2 144.1(4) . .
C2 O7 U1 93.2(4) . 4_566
C2 O8 U1 93.9(4) . 4_566
S1 O9 U2 129.6(3) . 1_455
C9 O12 U1 142.2(4) . .
C9 O13 U2 169.8(5) . .
C10 O14 U2 92.6(3) . 4_565
C10 O15 U2 94.1(4) . 4_565
S2 O16 U1 133.5(3) . 1_655
C17 N1 C20 119.3(9) . .
C17 N1 H1 123.7 . .
C20 N1 H1 115.1 . .
C18 N2 C19 116.2(10) . .
C21 N3 C24 119.7(10) . .
C21 N3 H3 120.2 . .
C24 N3 H3 120.2 . .
C22 N4 C23 115.3(9) . .
O5 C1 O6 123.9(6) . .
O5 C1 C3 119.0(6) . .
O6 C1 C3 117.0(5) . .
O7 C2 O8 119.7(6) . .
O7 C2 C5 120.6(6) . .
O8 C2 C5 119.5(6) . .
C4 C3 C8 120.3(6) . .
C4 C3 C1 121.1(6) . .
C8 C3 C1 118.6(5) . .
C3 C4 C5 120.6(6) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 120.0(6) . .
C4 C5 C2 121.0(6) . .
C6 C5 C2 118.9(6) . .
C5 C6 C7 118.7(6) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C8 C7 C6 121.3(6) . .
C8 C7 S1 120.5(4) . .
C6 C7 S1 118.1(5) . .
C7 C8 C3 119.0(5) . .
C7 C8 H8 120.5 . .
C3 C8 H8 120.5 . .
O13 C9 O12 122.7(6) . .
O13 C9 C11 118.7(6) . .
O12 C9 C11 118.5(5) . .
O15 C10 O14 119.8(5) . .
O15 C10 C13 120.2(6) . .
O14 C10 C13 120.0(6) . .
C12 C11 C16 120.5(6) . .
C12 C11 C9 119.9(6) . .
C16 C11 C9 119.6(5) . .
C11 C12 C13 119.8(6) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C14 119.8(6) . .
C12 C13 C10 121.0(6) . .
C14 C13 C10 119.3(6) . .
C15 C14 C13 119.4(6) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C16 C15 C14 121.3(6) . .
C16 C15 S2 119.4(5) . .
C14 C15 S2 119.1(5) . .
C15 C16 C11 119.3(5) . .
C15 C16 H16 120.4 . .
C11 C16 H16 120.4 . .
N1 C17 C18 115.9(8) . .
N1 C17 H17 122.0 . .
C18 C17 H17 122.0 . .
N2 C18 C17 127.0(10) . .
N2 C18 H18 116.5 . .
C17 C18 H18 116.5 . .
N2 C19 C20 125.6(9) . .
N2 C19 H19 117.2 . .
C20 C19 H19 117.2 . .
C19 C20 N1 116.0(8) . .
C19 C20 H20 122.0 . .
N1 C20 H20 122.0 . .
C22 C21 N3 121.1(10) . .
C22 C21 H21 119.4 . .
N3 C21 H21 119.4 . .
N4 C22 C21 122.2(10) . .
N4 C22 H22 118.9 . .
C21 C22 H22 118.9 . .
C24 C23 N4 124.8(10) . .
C24 C23 H23 117.6 . .
N4 C23 H23 117.6 . .
C23 C24 N3 116.8(11) . .
C23 C24 H24 121.6 . .
N3 C24 H24 121.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.746(5) .
U1 O1 1.773(5) .
U1 O12 2.319(4) .
U1 O5 2.360(4) .
U1 O16 2.371(5) 1_455
U1 O8 2.446(4) 4_565
U1 O7 2.469(4) 4_565
U2 O3 1.739(5) .
U2 O4 1.751(5) .
U2 O6 2.315(5) .
U2 O13 2.317(5) .
U2 O9 2.390(4) 1_655
U2 O15 2.439(4) 4_566
U2 O14 2.463(4) 4_566
S1 O10 1.438(5) .
S1 O11 1.447(4) .
S1 O9 1.487(5) .
S1 C7 1.772(6) .
S2 O17 1.426(4) .
S2 O18 1.443(5) .
S2 O16 1.494(5) .
S2 C15 1.777(6) .
O5 C1 1.238(7) .
O6 C1 1.273(7) .
O7 C2 1.265(8) .
O7 U1 2.469(4) 4_566
O8 C2 1.277(8) .
O8 U1 2.446(4) 4_566
O9 U2 2.390(4) 1_455
O12 C9 1.262(7) .
O13 C9 1.245(8) .
O14 C10 1.275(8) .
O14 U2 2.463(4) 4_565
O15 C10 1.258(8) .
O15 U2 2.439(4) 4_565
O16 U1 2.371(5) 1_655
N1 C17 1.355(12) .
N1 C20 1.406(11) .
N1 H1 0.9304 .
N2 C18 1.269(11) .
N2 C19 1.295(10) .
N3 C21 1.345(13) .
N3 C24 1.354(13) .
N3 H3 0.8600 .
N4 C22 1.316(11) .
N4 C23 1.383(12) .
C1 C3 1.499(8) .
C2 C5 1.485(8) .
C2 U1 2.836(6) 4_566
C3 C4 1.382(8) .
C3 C8 1.392(8) .
C4 C5 1.383(9) .
C4 H4 0.9300 .
C5 C6 1.389(9) .
C6 C7 1.403(8) .
C6 H6 0.9300 .
C7 C8 1.379(8) .
C8 H8 0.9300 .
C9 C11 1.505(9) .
C10 C13 1.482(9) .
C10 U2 2.824(6) 4_565
C11 C12 1.379(8) .
C11 C16 1.404(9) .
C12 C13 1.385(9) .
C12 H12 0.9300 .
C13 C14 1.409(9) .
C14 C15 1.379(8) .
C14 H14 0.9300 .
C15 C16 1.366(9) .
C16 H16 0.9300 .
C17 C18 1.358(14) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.345(12) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.328(13) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.327(12) .
C23 H23 0.9300 .
C24 H24 0.9300 .
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
N1 H1 O23 0.93 1.65 2.57(2) 172.3
N1 H1 O24 0.93 2.43 3.345(19) 167.0
N1 H1 O25 0.93 1.92 2.775(19) 151.2
N3 H3 O20 0.86 2.07 2.881(12) 157.9
