#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:10:05 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179778 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/74/7007407.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_7007407
loop_
_publ_author_name
'Salmon, Lionel'
'Thuéry, Pierre'
'Ephritikhine, Michel'
_publ_section_title
;
 Synthesis and crystal structure of uranium(IV) complexes with
 calix[n]arenes (n = 4, 6 and 8): mononuclear, polynuclear and 1D
 polymeric species.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3629
_journal_page_last               3637
_journal_paper_doi               10.1039/b604712b
_journal_year                    2006
_chemical_formula_sum            'C43 H38 Cl3 N3 O4 U'
_chemical_formula_weight         1005.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 101.0440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8531(2)
_cell_length_b                   18.9402(4)
_cell_length_c                   17.8786(5)
_cell_measurement_reflns_used    76916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.13
_cell_volume                     3939.41(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and one ω scans with 2° steps'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76916
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    4.370
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2003)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0284
_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)+(0.0468P)²+9.4511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                6593
_reflns_number_total             7390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604712b.txt
_cod_data_source_block           4.py
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7007407
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
U U 0.020731(13) 0.204205(9) 0.866022(9) 0.01590(7) Uani 1 1 d . . .
Cl1 Cl -0.16687(9) 0.16592(7) 0.75511(6) 0.0234(2) Uani 1 1 d . . .
Cl2 Cl -0.09174(10) 0.11889(7) 0.95351(7) 0.0249(2) Uani 1 1 d . . .
Cl3 Cl -0.13697(10) 0.30038(6) 0.89792(8) 0.0267(3) Uani 1 1 d . . .
O1 O 0.1055(3) 0.23829(17) 0.77697(18) 0.0198(7) Uani 1 1 d . . .
O2 O 0.0713(3) 0.09586(16) 0.82777(18) 0.0187(7) Uani 1 1 d . . .
O3 O 0.1660(3) 0.18462(17) 0.95394(18) 0.0203(7) Uani 1 1 d . . .
O4 O 0.1193(3) 0.32393(17) 0.91049(19) 0.0205(7) Uani 1 1 d . . .
H4 H 0.0878 0.3693 0.9015 0.025 Uiso 1 1 d R . .
C1 C 0.2171(4) 0.3174(3) 0.7188(3) 0.0229(10) Uani 1 1 d . . .
C2 C 0.1703(4) 0.2503(3) 0.7238(3) 0.0200(10) Uani 1 1 d . . .
C3 C 0.1860(4) 0.1958(3) 0.6738(3) 0.0227(10) Uani 1 1 d . . .
C4 C 0.2498(4) 0.2104(3) 0.6175(3) 0.0270(11) Uani 1 1 d . . .
H4A H 0.2603 0.1750 0.5834 0.032 Uiso 1 1 calc R . .
C5 C 0.2983(5) 0.2769(3) 0.6112(3) 0.0331(13) Uani 1 1 d . . .
H5 H 0.3415 0.2856 0.5739 0.040 Uiso 1 1 calc R . .
C6 C 0.2807(4) 0.3303(3) 0.6621(3) 0.0295(12) Uani 1 1 d . . .
H6 H 0.3117 0.3749 0.6580 0.035 Uiso 1 1 calc R . .
C7 C 0.1424(4) 0.1227(3) 0.6844(3) 0.0236(10) Uani 1 1 d . . .
H7A H 0.1426 0.0951 0.6387 0.028 Uiso 1 1 calc R . .
H7B H 0.0639 0.1254 0.6924 0.028 Uiso 1 1 calc R . .
C8 C 0.2174(4) 0.0861(2) 0.7527(3) 0.0188(9) Uani 1 1 d . . .
C9 C 0.1800(4) 0.0762(2) 0.8216(3) 0.0188(9) Uani 1 1 d . . .
C10 C 0.2534(4) 0.0456(2) 0.8849(3) 0.0187(9) Uani 1 1 d . . .
C11 C 0.3623(4) 0.0238(2) 0.8769(3) 0.0214(10) Uani 1 1 d . . .
H11 H 0.4103 0.0023 0.9178 0.026 Uiso 1 1 calc R . .
C12 C 0.4009(4) 0.0335(3) 0.8089(3) 0.0235(10) Uani 1 1 d . . .
H12 H 0.4746 0.0197 0.8046 0.028 Uiso 1 1 calc R . .
C13 C 0.3269(4) 0.0645(3) 0.7472(3) 0.0230(10) Uani 1 1 d . . .
H13 H 0.3520 0.0707 0.7014 0.028 Uiso 1 1 calc R . .
C14 C 0.2166(4) 0.0389(2) 0.9615(3) 0.0200(10) Uani 1 1 d . . .
H14A H 0.1343 0.0463 0.9546 0.024 Uiso 1 1 calc R . .
H14B H 0.2329 -0.0086 0.9809 0.024 Uiso 1 1 calc R . .
C15 C 0.2777(4) 0.0913(3) 1.0192(3) 0.0205(10) Uani 1 1 d . . .
C16 C 0.2491(4) 0.1632(3) 1.0116(3) 0.0189(9) Uani 1 1 d . . .
C17 C 0.3043(4) 0.2134(3) 1.0633(3) 0.0233(10) Uani 1 1 d . . .
C18 C 0.3897(4) 0.1910(3) 1.1228(3) 0.0253(11) Uani 1 1 d . . .
H18 H 0.4276 0.2238 1.1574 0.030 Uiso 1 1 calc R . .
C19 C 0.4195(5) 0.1200(3) 1.1313(3) 0.0301(12) Uani 1 1 d . . .
H19 H 0.4776 0.1057 1.1710 0.036 Uiso 1 1 calc R . .
C20 C 0.3623(4) 0.0708(3) 1.0804(3) 0.0253(11) Uani 1 1 d . . .
H20 H 0.3808 0.0232 1.0873 0.030 Uiso 1 1 calc R . .
C21 C 0.2696(5) 0.2901(2) 1.0528(3) 0.0241(11) Uani 1 1 d . . .
H21A H 0.3014 0.3161 1.0988 0.029 Uiso 1 1 calc R . .
H21B H 0.1865 0.2937 1.0449 0.029 Uiso 1 1 calc R . .
C22 C 0.3111(4) 0.3233(3) 0.9856(3) 0.0225(10) Uani 1 1 d . . .
C23 C 0.2373(4) 0.3370(2) 0.9157(3) 0.0212(10) Uani 1 1 d . . .
C24 C 0.2779(4) 0.3641(3) 0.8530(3) 0.0252(11) Uani 1 1 d . . .
C25 C 0.3946(5) 0.3802(3) 0.8625(3) 0.0334(12) Uani 1 1 d . . .
H25 H 0.4233 0.3984 0.8216 0.040 Uiso 1 1 calc R . .
C26 C 0.4684(4) 0.3694(3) 0.9316(3) 0.0336(13) Uani 1 1 d . . .
H26 H 0.5457 0.3814 0.9371 0.040 Uiso 1 1 calc R . .
C27 C 0.4272(4) 0.3410(3) 0.9924(3) 0.0311(12) Uani 1 1 d . . .
H27 H 0.4775 0.3335 1.0385 0.037 Uiso 1 1 calc R . .
C28 C 0.2012(4) 0.3739(3) 0.7756(3) 0.0249(11) Uani 1 1 d . . .
H28A H 0.1216 0.3739 0.7816 0.030 Uiso 1 1 calc R . .
H28B H 0.2171 0.4196 0.7554 0.030 Uiso 1 1 calc R . .
N1 N -0.0558(3) -0.0154(2) 0.8091(2) 0.0257(9) Uani 1 1 d . . .
H1 H -0.0192 0.0293 0.8129 0.031 Uiso 1 1 d R . .
C29 C -0.0494(4) -0.0644(3) 0.8630(3) 0.0286(11) Uani 1 1 d . . .
H29 H -0.0070 -0.0555 0.9115 0.034 Uiso 1 1 calc R . .
C30 C -0.1048(5) -0.1281(3) 0.8480(3) 0.0330(12) Uani 1 1 d . . .
H30 H -0.0993 -0.1626 0.8855 0.040 Uiso 1 1 calc R . .
C31 C -0.1693(4) -0.1397(3) 0.7754(4) 0.0343(13) Uani 1 1 d . . .
H31 H -0.2100 -0.1816 0.7643 0.041 Uiso 1 1 calc R . .
C32 C -0.1725(4) -0.0883(3) 0.7198(3) 0.0347(13) Uani 1 1 d . . .
H32 H -0.2133 -0.0960 0.6706 0.042 Uiso 1 1 calc R . .
C33 C -0.1144(5) -0.0258(3) 0.7383(3) 0.0323(12) Uani 1 1 d . . .
H33 H -0.1159 0.0091 0.7016 0.039 Uiso 1 1 calc R . .
N2 N 0.0441(4) 0.4562(2) 0.8933(3) 0.0276(9) Uani 1 1 d . . .
C34 C 0.1068(6) 0.4993(3) 0.9446(3) 0.0400(14) Uani 1 1 d . . .
H34 H 0.1718 0.4809 0.9759 0.048 Uiso 1 1 calc R . .
C35 C 0.0809(7) 0.5682(4) 0.9534(5) 0.0612(19) Uani 1 1 d U . .
H35 H 0.1265 0.5959 0.9902 0.073 Uiso 1 1 calc R . .
C36 C -0.0092(7) 0.5946(4) 0.9091(5) 0.065(2) Uani 1 1 d U . .
H36 H -0.0274 0.6418 0.9147 0.077 Uiso 1 1 calc R . .
C37 C -0.0796(6) 0.5542(4) 0.8531(5) 0.063(2) Uani 1 1 d U . .
H37 H -0.1441 0.5733 0.8217 0.076 Uiso 1 1 calc R . .
C38 C -0.0472(5) 0.4826(3) 0.8470(4) 0.0407(15) Uani 1 1 d . . .
H38 H -0.0904 0.4538 0.8102 0.049 Uiso 1 1 calc R . .
N3 N 0.6513(3) 0.1737(2) 0.8705(3) 0.0293(10) Uani 1 1 d . . .
H3 H 0.7225 0.1620 0.8700 0.035 Uiso 1 1 d R . .
C39 C 0.6212(5) 0.1629(3) 0.9373(3) 0.0323(12) Uani 1 1 d . . .
H39 H 0.6750 0.1475 0.9790 0.039 Uiso 1 1 calc R . .
C40 C 0.5079(5) 0.1751(3) 0.9440(3) 0.0327(12) Uani 1 1 d . . .
H40 H 0.4842 0.1678 0.9901 0.039 Uiso 1 1 calc R . .
C41 C 0.4324(5) 0.1982(3) 0.8812(3) 0.0318(12) Uani 1 1 d . . .
H41 H 0.3563 0.2065 0.8848 0.038 Uiso 1 1 calc R . .
C42 C 0.4662(4) 0.2093(3) 0.8130(3) 0.0300(12) Uani 1 1 d . . .
H42 H 0.4141 0.2252 0.7708 0.036 Uiso 1 1 calc R . .
C43 C 0.5778(4) 0.1964(3) 0.8085(3) 0.0289(12) Uani 1 1 d . . .
H43 H 0.6029 0.2033 0.7628 0.035 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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O3 U O1 99.97(12) . . ?
O3 U O2 80.94(12) . . ?
O1 U O2 81.96(12) . . ?
O3 U O4 70.99(11) . . ?
O1 U O4 73.57(11) . . ?
O2 U O4 138.32(10) . . ?
O3 U Cl3 116.64(9) . . ?
O1 U Cl3 112.94(9) . . ?
O2 U Cl3 152.62(8) . . ?
O4 U Cl3 69.06(7) . . ?
O3 U Cl2 83.68(9) . . ?
O1 U Cl2 160.81(9) . . ?
O2 U Cl2 80.02(8) . . ?
O4 U Cl2 124.98(8) . . ?
Cl3 U Cl2 81.31(4) . . ?
O3 U Cl1 154.82(9) . . ?
O1 U Cl1 88.48(9) . . ?
O2 U Cl1 76.79(8) . . ?
O4 U Cl1 134.13(7) . . ?
Cl3 U Cl1 80.66(4) . . ?
Cl2 U Cl1 81.04(3) . . ?
C2 O1 U 170.4(3) . . ?
C9 O2 U 125.2(3) . . ?
C16 O3 U 171.2(3) . . ?
C23 O4 U 123.7(3) . . ?
C6 C1 C2 118.8(5) . . ?
C6 C1 C28 121.2(5) . . ?
C2 C1 C28 120.0(4) . . ?
O1 C2 C1 118.9(4) . . ?
O1 C2 C3 119.3(4) . . ?
C1 C2 C3 121.8(4) . . ?
C4 C3 C2 118.1(5) . . ?
C4 C3 C7 121.4(5) . . ?
C2 C3 C7 120.4(4) . . ?
C3 C4 C5 121.6(5) . . ?
C4 C5 C6 118.9(5) . . ?
C1 C6 C5 120.9(5) . . ?
C3 C7 C8 110.9(4) . . ?
C13 C8 C9 118.9(4) . . ?
C13 C8 C7 119.1(4) . . ?
C9 C8 C7 121.9(4) . . ?
O2 C9 C8 119.8(4) . . ?
O2 C9 C10 119.6(4) . . ?
C8 C9 C10 120.6(4) . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 C14 120.0(4) . . ?
C9 C10 C14 121.1(4) . . ?
C12 C11 C10 121.2(4) . . ?
C11 C12 C13 118.9(4) . . ?
C8 C13 C12 121.5(4) . . ?
C15 C14 C10 112.1(4) . . ?
C20 C15 C16 118.1(4) . . ?
C20 C15 C14 122.1(4) . . ?
C16 C15 C14 119.8(4) . . ?
O3 C16 C17 118.9(4) . . ?
O3 C16 C15 119.6(4) . . ?
C17 C16 C15 121.5(4) . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 C21 122.1(5) . . ?
C16 C17 C21 119.3(4) . . ?
C17 C18 C19 120.9(5) . . ?
C20 C19 C18 119.8(5) . . ?
C19 C20 C15 121.1(5) . . ?
C17 C21 C22 112.0(4) . . ?
C27 C22 C23 117.9(5) . . ?
C27 C22 C21 119.5(4) . . ?
C23 C22 C21 122.6(4) . . ?
C24 C23 C22 121.9(4) . . ?
C24 C23 O4 120.2(4) . . ?
C22 C23 O4 117.9(4) . . ?
C25 C24 C23 118.0(5) . . ?
C25 C24 C28 119.4(5) . . ?
C23 C24 C28 122.5(4) . . ?
C26 C25 C24 121.3(5) . . ?
C27 C26 C25 120.0(5) . . ?
C26 C27 C22 120.9(5) . . ?
C1 C28 C24 113.3(4) . . ?
C29 N1 C33 122.0(5) . . ?
N1 C29 C30 120.8(5) . . ?
C29 C30 C31 118.5(5) . . ?
C32 C31 C30 119.5(5) . . ?
C33 C32 C31 119.1(5) . . ?
N1 C33 C32 120.0(5) . . ?
C38 N2 C34 118.4(5) . . ?
N2 C34 C35 123.9(7) . . ?
C36 C35 C34 118.4(8) . . ?
C35 C36 C37 122.2(7) . . ?
C36 C37 C38 116.3(7) . . ?
N2 C38 C37 120.8(7) . . ?
C39 N3 C43 123.3(4) . . ?
N3 C39 C40 118.9(5) . . ?
C41 C40 C39 118.3(5) . . ?
C40 C41 C42 121.5(5) . . ?
C43 C42 C41 118.6(5) . . ?
N3 C43 C42 119.4(5) . . ?
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
U O3 2.130(3) . ?
U O1 2.139(3) . ?
U O2 2.279(3) . ?
U O4 2.605(3) . ?
U Cl3 2.7470(12) . ?
U Cl2 2.7629(11) . ?
U Cl1 2.7772(11) . ?
O1 C2 1.351(5) . ?
O1 O4 2.865(5) . ?
O1 O2 2.900(4) . ?
O2 C9 1.365(5) . ?
O2 O3 2.864(4) . ?
O3 C16 1.344(5) . ?
O3 O4 2.776(5) . ?
O4 C23 1.405(6) . ?
C1 C6 1.396(7) . ?
C1 C2 1.397(7) . ?
C1 C28 1.511(7) . ?
C2 C3 1.402(7) . ?
C3 C4 1.397(7) . ?
C3 C7 1.502(7) . ?
C4 C5 1.399(8) . ?
C5 C6 1.402(8) . ?
C7 C8 1.531(6) . ?
C8 C13 1.382(6) . ?
C8 C9 1.400(6) . ?
C9 C10 1.413(6) . ?
C10 C11 1.388(6) . ?
C10 C14 1.521(6) . ?
C11 C12 1.390(7) . ?
C12 C13 1.400(7) . ?
C14 C15 1.512(7) . ?
C15 C20 1.390(7) . ?
C15 C16 1.404(7) . ?
C16 C17 1.399(7) . ?
C17 C18 1.386(7) . ?
C17 C21 1.511(7) . ?
C18 C19 1.390(7) . ?
C19 C20 1.386(7) . ?
C21 C22 1.520(7) . ?
C22 C27 1.399(7) . ?
C22 C23 1.406(7) . ?
C23 C24 1.399(7) . ?
C24 C25 1.394(7) . ?
C24 C28 1.516(7) . ?
C25 C26 1.385(8) . ?
C26 C27 1.384(8) . ?
N1 C29 1.331(7) . ?
N1 C33 1.336(7) . ?
C29 C30 1.375(8) . ?
C30 C31 1.392(8) . ?
C31 C32 1.387(9) . ?
C32 C33 1.378(8) . ?
N2 C38 1.327(7) . ?
N2 C34 1.341(7) . ?
C34 C35 1.356(10) . ?
C35 C36 1.302(12) . ?
C36 C37 1.400(12) . ?
C37 C38 1.421(10) . ?
N3 C39 1.326(7) . ?
N3 C43 1.343(7) . ?
C39 C40 1.391(8) . ?
C40 C41 1.367(8) . ?
C41 C42 1.370(8) . ?
C42 C43 1.364(7) . ?
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
O4 H4 N2 0.94 1.72 2.658(5) 172.9 .
N1 H1 O2 0.95 1.64 2.575(5) 166.5 .
N3 H3 Cl1 0.87 2.64 3.259(4) 128.7 1_655
N3 H3 Cl2 0.87 2.55 3.290(4) 143.4 1_655
N3 H3 Cl3 0.87 3.09 3.439(4) 106.0 1_655
