#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052145.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_7052145
loop_
_publ_author_name
'Moulton, Brian'
'Luisi, Brian S.'
'Fonari, Marina S.'
'Basok, Stepan S.'
'Ganin, Eduard V.'
'Kravtsov, Victor Ch.'
_publ_section_title
;
 Supramolecular associates of para-aminobenzoic acid with N- and
 N,O-heterocyclic molecules
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              561
_journal_paper_doi               10.1039/b618207k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C8 H22 N4, 2(C7 H6 N O2), 2(H2 O)'
_chemical_formula_sum            'C22 H38 N6 O6'
_chemical_formula_weight         482.58
_chemical_melting_point          479.6(5)
_chemical_name_common
;4,10-diaza-1,7-diazoniacyclododecane bis(4-aminobenzoate)
dihydrate
;
_chemical_name_systematic
;
4,10-diaza-1,7-diazoniacyclododecane bis(4-aminobenzoate) dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 111.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6004(19)
_cell_length_b                   11.350(2)
_cell_length_c                   12.088(2)
_cell_measurement_reflns_used    3262
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.33
_cell_volume                     1222.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9148
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.802426
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS - Area Detector Absorption Correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0366
_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)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3939
_reflns_number_total             4232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618207k.txt
_cod_data_source_block           m6sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '206-207 \oC' was changed to
'479.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1222.0(4)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7052145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
O1A O -0.25790(16) 0.16326(13) -0.07778(13) 0.0271(3) Uani 1 1 d . . .
O2A O -0.13330(16) 0.22889(13) 0.10519(12) 0.0274(3) Uani 1 1 d . . .
N1A N -0.4908(2) -0.19352(18) 0.22725(18) 0.0306(4) Uani 1 1 d . . .
H1NA H -0.478(2) -0.185(2) 0.308(2) 0.027(6) Uiso 1 1 d . . .
H2NA H -0.559(3) -0.243(3) 0.180(3) 0.049(8) Uiso 1 1 d . . .
C1A C -0.2267(2) 0.15981(18) 0.03333(17) 0.0212(4) Uani 1 1 d . . .
C2A C -0.3009(2) 0.06934(18) 0.08315(18) 0.0207(4) Uani 1 1 d . . .
C3A C -0.3930(2) -0.01822(18) 0.01049(18) 0.0217(4) Uani 1 1 d . . .
H3A H -0.4128 -0.0176 -0.0709 0.026 Uiso 1 1 calc R . .
C4A C -0.4552(2) -0.10581(18) 0.05743(18) 0.0225(4) Uani 1 1 d . . .
H4A H -0.5149 -0.1635 0.0073 0.027 Uiso 1 1 calc R . .
C5A C -0.4295(2) -0.10867(18) 0.17972(18) 0.0221(4) Uani 1 1 d . . .
C6A C -0.3382(2) -0.01974(18) 0.25214(18) 0.0231(4) Uani 1 1 d . . .
H6A H -0.3192 -0.0194 0.3334 0.028 Uiso 1 1 calc R . .
C7A C -0.2761(2) 0.06711(19) 0.20473(18) 0.0230(4) Uani 1 1 d . . .
H7A H -0.2168 0.1251 0.2546 0.028 Uiso 1 1 calc R . .
O1B O -0.61732(15) 0.58916(12) -0.50710(12) 0.0238(3) Uani 1 1 d . . .
O2B O -0.72115(16) 0.76387(12) -0.50446(13) 0.0271(3) Uani 1 1 d . . .
N1B N -1.3097(2) 0.43958(19) -0.69944(17) 0.0293(4) Uani 1 1 d . . .
H1NB H -1.310(3) 0.365(3) -0.666(2) 0.041(7) Uiso 1 1 d . . .
H2NB H -1.390(3) 0.487(2) -0.706(2) 0.036(7) Uiso 1 1 d . . .
C1B C -0.7310(2) 0.65553(18) -0.52465(16) 0.0210(4) Uani 1 1 d . . .
C2B C -0.8830(2) 0.59902(18) -0.57235(17) 0.0209(4) Uani 1 1 d . . .
C3B C -1.0141(2) 0.66740(19) -0.61078(17) 0.0234(4) Uani 1 1 d . . .
H3B H -1.0060 0.7491 -0.6071 0.028 Uiso 1 1 calc R . .
C4B C -1.1552(2) 0.6163(2) -0.65401(17) 0.0236(4) Uani 1 1 d . . .
H4B H -1.2402 0.6639 -0.6812 0.028 Uiso 1 1 calc R . .
C5B C -1.1709(2) 0.49358(19) -0.65702(17) 0.0230(4) Uani 1 1 d . . .
C6B C -1.0397(2) 0.42461(19) -0.61970(18) 0.0249(5) Uani 1 1 d . . .
H6B H -1.0475 0.3429 -0.6222 0.030 Uiso 1 1 calc R . .
C7B C -0.8998(2) 0.47653(18) -0.57953(18) 0.0231(4) Uani 1 1 d . . .
H7B H -0.8148 0.4291 -0.5567 0.028 Uiso 1 1 calc R . .
N2 N -0.33131(19) 0.62135(16) -0.10108(15) 0.0226(4) Uani 1 1 d . . .
H1N2 H -0.407(2) 0.602(2) -0.0852(19) 0.023(6) Uiso 1 1 d . . .
N3 N -0.33833(19) 0.61916(16) -0.33941(15) 0.0211(4) Uani 1 1 d . . .
H1N3 H -0.336(2) 0.558(2) -0.287(2) 0.025(6) Uiso 1 1 d . . .
H2N3 H -0.434(3) 0.624(2) -0.396(2) 0.033(6) Uiso 1 1 d . . .
N4 N -0.15393(19) 0.42065(17) -0.26796(16) 0.0246(4) Uani 1 1 d . . .
H1N4 H -0.191(2) 0.367(2) -0.320(2) 0.024(6) Uiso 1 1 d . . .
N5 N -0.1397(2) 0.42319(16) -0.01901(16) 0.0226(4) Uani 1 1 d . . .
H1N5 H -0.134(3) 0.346(3) 0.016(2) 0.038(7) Uiso 1 1 d . . .
H2N5 H -0.222(3) 0.4313(19) -0.081(2) 0.019(5) Uiso 1 1 d . . .
C8 C -0.0321(2) 0.36709(19) -0.16783(19) 0.0265(5) Uani 1 1 d . . .
H8B H 0.0594 0.3672 -0.1841 0.032 Uiso 1 1 calc R . .
H8A H -0.0573 0.2860 -0.1582 0.032 Uiso 1 1 calc R . .
C9 C -0.0073(2) 0.43497(19) -0.05422(19) 0.0249(4) Uani 1 1 d . . .
H9B H 0.0814 0.4052 0.0092 0.030 Uiso 1 1 calc R . .
H9A H 0.0092 0.5175 -0.0663 0.030 Uiso 1 1 calc R . .
C10 C -0.1506(2) 0.51382(19) 0.06673(18) 0.0251(4) Uani 1 1 d . . .
H10B H -0.0544 0.5207 0.1323 0.030 Uiso 1 1 calc R . .
H10A H -0.2242 0.4889 0.0992 0.030 Uiso 1 1 calc R . .
C11 C -0.1955(2) 0.63318(19) 0.00711(18) 0.0246(4) Uani 1 1 d . . .
H11B H -0.2143 0.6876 0.0618 0.029 Uiso 1 1 calc R . .
H11A H -0.1143 0.6646 -0.0135 0.029 Uiso 1 1 calc R . .
C12 C -0.3672(2) 0.72798(19) -0.17567(18) 0.0242(4) Uani 1 1 d . . .
H12B H -0.3365 0.7973 -0.1255 0.029 Uiso 1 1 calc R . .
H12A H -0.4747 0.7325 -0.2196 0.029 Uiso 1 1 calc R . .
C13 C -0.2868(2) 0.72472(19) -0.26189(18) 0.0232(4) Uani 1 1 d . . .
H13B H -0.3089 0.7956 -0.3102 0.028 Uiso 1 1 calc R . .
H13A H -0.1791 0.7208 -0.2183 0.028 Uiso 1 1 calc R . .
C14 C -0.2417(2) 0.5841(2) -0.40593(18) 0.0250(5) Uani 1 1 d . . .
H14B H -0.2101 0.6538 -0.4366 0.030 Uiso 1 1 calc R . .
H14A H -0.2987 0.5347 -0.4731 0.030 Uiso 1 1 calc R . .
C15 C -0.1053(2) 0.51763(19) -0.32490(18) 0.0246(5) Uani 1 1 d . . .
H15B H -0.0494 0.4868 -0.3708 0.030 Uiso 1 1 calc R . .
H15A H -0.0401 0.5703 -0.2645 0.030 Uiso 1 1 calc R . .
O1W O -0.3788(2) 0.01172(15) -0.26750(16) 0.0331(4) Uani 1 1 d . . .
H1W1 H -0.371(4) 0.046(3) -0.331(3) 0.074(11) Uiso 1 1 d . . .
H2W1 H -0.330(3) 0.059(3) -0.212(3) 0.062(10) Uiso 1 1 d . . .
O2W O -0.45989(19) 0.84394(15) -0.52500(13) 0.0277(3) Uani 1 1 d . . .
H1W2 H -0.439(3) 0.920(3) -0.509(2) 0.040(7) Uiso 1 1 d . . .
H2W2 H -0.546(4) 0.830(3) -0.511(3) 0.064(10) 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'
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'
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
C5A N1A H1NA 116.9(14) . . ?
C5A N1A H2NA 120.3(18) . . ?
H1NA N1A H2NA 121(2) . . ?
O2A C1A O1A 122.56(19) . . ?
O2A C1A C2A 118.14(17) . . ?
O1A C1A C2A 119.29(18) . . ?
C7A C2A C3A 117.79(19) . . ?
C7A C2A C1A 120.98(18) . . ?
C3A C2A C1A 121.19(18) . . ?
C4A C3A C2A 121.34(18) . . ?
C4A C3A H3A 119.3 . . ?
C2A C3A H3A 119.3 . . ?
C3A C4A C5A 120.92(19) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A H4A 119.5 . . ?
N1A C5A C4A 121.73(19) . . ?
N1A C5A C6A 120.76(19) . . ?
C4A C5A C6A 117.52(19) . . ?
C7A C6A C5A 121.23(19) . . ?
C7A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C6A C7A C2A 121.20(19) . . ?
C6A C7A H7A 119.4 . . ?
C2A C7A H7A 119.4 . . ?
C5B N1B H1NB 113.6(15) . . ?
C5B N1B H2NB 115.8(16) . . ?
H1NB N1B H2NB 115(2) . . ?
O2B C1B O1B 123.34(19) . . ?
O2B C1B C2B 119.23(18) . . ?
O1B C1B C2B 117.43(18) . . ?
C7B C2B C3B 117.45(18) . . ?
C7B C2B C1B 121.54(18) . . ?
C3B C2B C1B 121.01(18) . . ?
C4B C3B C2B 121.6(2) . . ?
C4B C3B H3B 119.2 . . ?
C2B C3B H3B 119.2 . . ?
C3B C4B C5B 120.48(19) . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B H4B 119.8 . . ?
N1B C5B C4B 122.1(2) . . ?
N1B C5B C6B 119.8(2) . . ?
C4B C5B C6B 118.07(19) . . ?
C7B C6B C5B 120.9(2) . . ?
C7B C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C6B C7B C2B 121.46(19) . . ?
C6B C7B H7B 119.3 . . ?
C2B C7B H7B 119.3 . . ?
C11 N2 C12 113.43(17) . . ?
C11 N2 H1N2 111.9(15) . . ?
C12 N2 H1N2 109.0(15) . . ?
C13 N3 C14 115.29(16) . . ?
C13 N3 H1N3 104.7(14) . . ?
C14 N3 H1N3 107.7(14) . . ?
C13 N3 H2N3 115.0(16) . . ?
C14 N3 H2N3 105.2(15) . . ?
H1N3 N3 H2N3 109(2) . . ?
C15 N4 C8 113.85(16) . . ?
C15 N4 H1N4 108.0(15) . . ?
C8 N4 H1N4 107.4(15) . . ?
C9 N5 C10 115.18(16) . . ?
C9 N5 H1N5 106.9(14) . . ?
C10 N5 H1N5 109.1(15) . . ?
C9 N5 H2N5 110.1(14) . . ?
C10 N5 H2N5 104.4(14) . . ?
H1N5 N5 H2N5 111(2) . . ?
N4 C8 C9 110.19(18) . . ?
N4 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N4 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
H8B C8 H8A 108.1 . . ?
N5 C9 C8 110.58(17) . . ?
N5 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
N5 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9B C9 H9A 108.1 . . ?
N5 C10 C11 111.49(17) . . ?
N5 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
N5 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
H10B C10 H10A 108.0 . . ?
N2 C11 C10 109.97(17) . . ?
N2 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
N2 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
H11B C11 H11A 108.2 . . ?
N2 C12 C13 109.85(17) . . ?
N2 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
N2 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
H12B C12 H12A 108.2 . . ?
N3 C13 C12 108.58(17) . . ?
N3 C13 H13B 110.0 . . ?
C12 C13 H13B 110.0 . . ?
N3 C13 H13A 110.0 . . ?
C12 C13 H13A 110.0 . . ?
H13B C13 H13A 108.4 . . ?
N3 C14 C15 110.28(17) . . ?
N3 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N3 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
H14B C14 H14A 108.1 . . ?
N4 C15 C14 109.18(17) . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
N4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
H15B C15 H15A 108.3 . . ?
H1W1 O1W H2W1 102(3) . . ?
H1W2 O2W H2W2 106(3) . . ?
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
O1A C1A 1.263(2) . ?
O2A C1A 1.262(3) . ?
N1A C5A 1.362(3) . ?
N1A H1NA 0.94(2) . ?
N1A H2NA 0.89(3) . ?
C1A C2A 1.498(3) . ?
C2A C7A 1.399(3) . ?
C2A C3A 1.400(3) . ?
C3A C4A 1.386(3) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.405(3) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.407(3) . ?
C6A C7A 1.382(3) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
O1B C1B 1.277(2) . ?
O2B C1B 1.250(2) . ?
N1B C5B 1.380(3) . ?
N1B H1NB 0.94(3) . ?
N1B H2NB 0.92(3) . ?
C1B C2B 1.498(3) . ?
C2B C7B 1.399(3) . ?
C2B C3B 1.402(3) . ?
C3B C4B 1.384(3) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.400(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.407(3) . ?
C6B C7B 1.378(3) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
N2 C11 1.468(3) . ?
N2 C12 1.471(3) . ?
N2 H1N2 0.84(2) . ?
N3 C13 1.487(3) . ?
N3 C14 1.490(3) . ?
N3 H1N3 0.94(2) . ?
N3 H2N3 0.92(2) . ?
N4 C15 1.464(3) . ?
N4 C8 1.465(3) . ?
N4 H1N4 0.86(2) . ?
N5 C9 1.489(3) . ?
N5 C10 1.491(3) . ?
N5 H1N5 0.97(3) . ?
N5 H2N5 0.87(2) . ?
C8 C9 1.514(3) . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C10 C11 1.519(3) . ?
C10 H10B 0.9700 . ?
C10 H10A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11A 0.9700 . ?
C12 C13 1.511(3) . ?
C12 H12B 0.9700 . ?
C12 H12A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13A 0.9700 . ?
C14 C15 1.512(3) . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15A 0.9700 . ?
O1W H1W1 0.89(3) . ?
O1W H2W1 0.85(3) . ?
O2W H1W2 0.89(3) . ?
O2W H2W2 0.91(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
N1A H1NA O2W 0.94(2) 1.99(2) 2.928(3) 176(2) 1_546
N1A H2NA O1A 0.89(3) 2.03(3) 2.911(3) 170(3) 2_445
N1B H1NB O2B 0.94(3) 2.27(3) 3.098(3) 146(2) 2_344
N1B H2NB O1W 0.92(3) 2.14(3) 2.981(3) 152(2) 2_354
N3 H1N3 N4 0.94(2) 2.29(2) 2.796(3) 113.4(17) .
N3 H1N3 N2 0.94(2) 2.34(2) 2.857(2) 113.9(17) .
N3 H2N3 O1B 0.92(2) 1.82(2) 2.710(2) 164(2) .
N4 H1N4 O2B 0.86(2) 2.28(2) 3.116(2) 163(2) 2_444
N5 H1N5 O2A 0.97(3) 1.71(3) 2.656(2) 165(2) .
N5 H1N5 O1A 0.97(3) 2.45(3) 3.146(2) 128.6(18) .
N5 H2N5 N2 0.87(2) 2.37(2) 2.840(3) 114.4(17) .
O1W H1W1 O1B 0.89(3) 1.98(3) 2.850(2) 166(3) 2_444
O1W H2W1 O1A 0.85(3) 1.92(4) 2.753(2) 167(3) .
O2W H1W2 O1B 0.89(3) 1.98(3) 2.869(2) 172(2) 2_454
O2W H2W2 O2B 0.91(4) 1.87(4) 2.765(2) 165(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141644
2 PubChem 139175790
