#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/85/2208561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2208561
loop_
_publ_author_name
'You, Zhong-Lu'
'Han, Xiao'
'Wang, Jia'
'Niu, Shu-Yun'
_publ_section_title
;
 Azido{4-bromo-2-[(2-diethylaminoethylimino)methyl]phenolato}nickel(II)
;
_journal_coeditor_code           CI2033
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m851
_journal_page_last               m853
_journal_paper_doi               10.1107/S1600536806010051
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C13 H18 Br N2 O) N3]'
_chemical_formula_moiety         '[Ni (C13 H18 Br N2 O) N3]'
_chemical_formula_sum            'C13 H18 Br N5 Ni O'
_chemical_formula_weight         398.94
_chemical_name_systematic
;
Azido{4-bromo-2-[(2-diethylaminoethylimino)methyl]phenolato}nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.900(10)
_cell_angle_beta                 100.880(10)
_cell_angle_gamma                93.660(10)
_cell_formula_units_Z            4
_cell_length_a                   9.2610(10)
_cell_length_b                   10.1780(10)
_cell_length_c                   17.274(2)
_cell_measurement_reflns_used    3098
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.25
_cell_volume                     1561.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13422
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_T_max  0.6375
_exptl_absorpt_correction_T_min  0.5474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                4684
_reflns_number_total             6917
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208561
_cod_database_fobs_code          2208561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ni Ni1 0.33084(7) 0.45740(6) 0.22086(3) 0.03942(17) Uani d . 1
Ni Ni2 0.35132(6) -0.03017(5) 0.22228(3) 0.03759(17) Uani d . 1
Br Br1 0.23201(7) 1.05122(6) 0.50309(4) 0.0702(2) Uani d . 1
Br Br2 0.77190(6) 0.57782(6) 0.47511(3) 0.05949(19) Uani d . 1
O O1 0.2223(4) 0.5040(3) 0.2979(2) 0.0486(8) Uani d . 1
O O2 0.5400(3) 0.0297(3) 0.2769(2) 0.0482(8) Uani d . 1
N N1 0.4866(4) 0.5864(4) 0.2714(2) 0.0391(9) Uani d . 1
N N2 0.4465(4) 0.4028(4) 0.1382(2) 0.0406(9) Uani d . 1
N N3 0.2666(4) 0.0969(4) 0.2862(2) 0.0396(9) Uani d . 1
N N4 0.1505(4) -0.1007(4) 0.1645(2) 0.0384(8) Uani d . 1
N N5 0.1736(6) 0.3244(4) 0.1645(3) 0.0582(12) Uani d . 1
N N6 0.0523(6) 0.3352(5) 0.1749(3) 0.0669(14) Uani d . 1
N N7 -0.0668(7) 0.3386(7) 0.1833(5) 0.122(3) Uani d . 1
N N8 0.4290(5) -0.1646(4) 0.1544(3) 0.0493(10) Uani d . 1
N N9 0.5515(5) -0.1502(4) 0.1449(3) 0.0502(11) Uani d . 1
N N10 0.6683(6) -0.1418(6) 0.1327(4) 0.0886(18) Uani d . 1
C C1 0.3572(5) 0.7192(5) 0.3600(3) 0.0407(10) Uani d . 1
C C2 0.2341(5) 0.6233(5) 0.3466(3) 0.0421(11) Uani d . 1
C C3 0.1172(6) 0.6560(5) 0.3833(3) 0.0516(13) Uani d . 1
H H3 0.0370 0.5920 0.3760 0.062 Uiso calc R 1
C C4 0.1167(6) 0.7799(5) 0.4300(3) 0.0542(13) Uani d . 1
H H4 0.0367 0.8000 0.4539 0.065 Uiso calc R 1
C C5 0.2371(6) 0.8762(5) 0.4418(3) 0.0508(12) Uani d . 1
C C6 0.3552(6) 0.8464(5) 0.4087(3) 0.0488(12) Uani d . 1
H H6 0.4359 0.9107 0.4181 0.059 Uiso calc R 1
C C7 0.4819(5) 0.6923(5) 0.3248(3) 0.0424(11) Uani d . 1
H H7 0.5649 0.7549 0.3412 0.051 Uiso calc R 1
C C8 0.6216(6) 0.5644(5) 0.2404(3) 0.0505(12) Uani d . 1
H H8A 0.6769 0.5018 0.2670 0.061 Uiso calc R 1
H H8B 0.6838 0.6485 0.2499 0.061 Uiso calc R 1
C C9 0.5736(6) 0.5074(5) 0.1515(3) 0.0473(12) Uani d . 1
H H9A 0.5446 0.5785 0.1233 0.057 Uiso calc R 1
H H9B 0.6548 0.4680 0.1308 0.057 Uiso calc R 1
C C10 0.5000(7) 0.2710(5) 0.1515(3) 0.0537(13) Uani d . 1
H H10A 0.4157 0.2115 0.1541 0.064 Uiso calc R 1
H H10B 0.5670 0.2869 0.2035 0.064 Uiso calc R 1
C C11 0.5778(7) 0.1990(6) 0.0890(4) 0.0664(16) Uani d . 1
H H11A 0.5112 0.1774 0.0375 0.100 Uiso calc R 1
H H11B 0.6096 0.1176 0.1040 0.100 Uiso calc R 1
H H11C 0.6622 0.2561 0.0858 0.100 Uiso calc R 1
C C12 0.3592(6) 0.3863(5) 0.0534(3) 0.0521(13) Uani d . 1
H H12A 0.4268 0.3784 0.0166 0.063 Uiso calc R 1
H H12B 0.2935 0.3036 0.0402 0.063 Uiso calc R 1
C C13 0.2692(6) 0.5013(6) 0.0414(3) 0.0598(14) Uani d . 1
H H13A 0.1893 0.4989 0.0695 0.090 Uiso calc R 1
H H13B 0.2301 0.4937 -0.0150 0.090 Uiso calc R 1
H H13C 0.3308 0.5848 0.0621 0.090 Uiso calc R 1
C C14 0.4892(5) 0.2383(5) 0.3527(3) 0.0390(10) Uani d . 1
C C15 0.5849(5) 0.1479(5) 0.3233(3) 0.0394(10) Uani d . 1
C C16 0.7368(5) 0.1898(5) 0.3433(3) 0.0495(12) Uani d . 1
H H16 0.8021 0.1315 0.3249 0.059 Uiso calc R 1
C C17 0.7916(5) 0.3132(5) 0.3887(3) 0.0487(12) Uani d . 1
H H17 0.8930 0.3384 0.4013 0.058 Uiso calc R 1
C C18 0.6959(5) 0.4013(5) 0.4161(3) 0.0441(11) Uani d . 1
C C19 0.5471(5) 0.3653(5) 0.3999(3) 0.0425(11) Uani d . 1
H H19 0.4844 0.4247 0.4200 0.051 Uiso calc R 1
C C20 0.3330(5) 0.2038(5) 0.3345(3) 0.0406(10) Uani d . 1
H H20 0.2755 0.2632 0.3596 0.049 Uiso calc R 1
C C21 0.1058(5) 0.0710(5) 0.2737(3) 0.0474(12) Uani d . 1
H H21A 0.0621 0.1548 0.2851 0.057 Uiso calc R 1
H H21B 0.0796 0.0141 0.3092 0.057 Uiso calc R 1
C C22 0.0506(5) 0.0021(5) 0.1875(3) 0.0466(12) Uani d . 1
H H22A -0.0490 -0.0407 0.1804 0.056 Uiso calc R 1
H H22B 0.0481 0.0675 0.1532 0.056 Uiso calc R 1
C C23 0.1216(6) -0.2251(5) 0.1975(3) 0.0538(14) Uani d . 1
H H23A 0.1265 -0.1976 0.2549 0.065 Uiso calc R 1
H H23B 0.2005 -0.2816 0.1904 0.065 Uiso calc R 1
C C24 -0.0247(7) -0.3088(6) 0.1600(5) 0.092(3) Uani d . 1
H H24A -0.1042 -0.2546 0.1670 0.138 Uiso calc R 1
H H24B -0.0334 -0.3840 0.1856 0.138 Uiso calc R 1
H H24C -0.0292 -0.3409 0.1035 0.138 Uiso calc R 1
C C25 0.1300(6) -0.1347(5) 0.0754(3) 0.0526(13) Uani d . 1
H H25A 0.0251 -0.1535 0.0524 0.063 Uiso calc R 1
H H25B 0.1757 -0.2164 0.0605 0.063 Uiso calc R 1
C C26 0.1927(7) -0.0281(6) 0.0388(3) 0.0612(15) Uani d . 1
H H26A 0.1504 0.0541 0.0543 0.092 Uiso calc R 1
H H26B 0.1700 -0.0560 -0.0188 0.092 Uiso calc R 1
H H26C 0.2980 -0.0139 0.0575 0.092 Uiso calc R 1
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'
Br Br -0.2901 2.4595 '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'
Ni Ni 0.3393 1.1124 '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_publ_flag
O1 Ni1 N1 93.92(16) y
O1 Ni1 N5 88.47(18) y
N1 Ni1 N5 177.44(18) y
O1 Ni1 N2 178.64(14) y
N1 Ni1 N2 87.01(17) y
N5 Ni1 N2 90.62(19) y
O2 Ni2 N3 94.06(16) y
O2 Ni2 N8 88.68(16) y
N3 Ni2 N8 177.23(17) y
O2 Ni2 N4 177.95(15) y
N3 Ni2 N4 87.13(16) y
N8 Ni2 N4 90.13(17) y
C2 O1 Ni1 125.7(3) ?
C15 O2 Ni2 126.5(3) ?
C7 N1 C8 120.2(4) ?
C7 N1 Ni1 126.3(3) ?
C8 N1 Ni1 113.3(3) ?
C9 N2 C10 110.5(4) ?
C9 N2 C12 109.2(4) ?
C10 N2 C12 109.9(4) ?
C9 N2 Ni1 107.8(3) ?
C10 N2 Ni1 105.9(3) ?
C12 N2 Ni1 113.5(3) ?
C20 N3 C21 119.6(4) ?
C20 N3 Ni2 126.7(3) ?
C21 N3 Ni2 113.7(3) ?
C25 N4 C22 109.3(3) ?
C25 N4 C23 110.8(4) ?
C22 N4 C23 111.0(4) ?
C25 N4 Ni2 115.2(3) ?
C22 N4 Ni2 107.4(3) ?
C23 N4 Ni2 102.9(3) ?
N6 N5 Ni1 120.5(4) ?
N7 N6 N5 176.5(6) ?
N9 N8 Ni2 121.3(3) ?
N10 N9 N8 176.6(6) ?
C2 C1 C6 118.8(4) ?
C2 C1 C7 122.0(4) ?
C6 C1 C7 119.2(4) ?
O1 C2 C3 118.0(5) ?
O1 C2 C1 123.1(4) ?
C3 C2 C1 118.9(5) ?
C4 C3 C2 121.6(5) ?
C4 C3 H3 119.2 ?
C2 C3 H3 119.2 ?
C3 C4 C5 119.6(5) ?
C3 C4 H4 120.2 ?
C5 C4 H4 120.2 ?
C6 C5 C4 120.5(5) ?
C6 C5 Br1 120.2(4) ?
C4 C5 Br1 119.3(4) ?
C5 C6 C1 120.7(5) ?
C5 C6 H6 119.7 ?
C1 C6 H6 119.7 ?
N1 C7 C1 123.9(5) ?
N1 C7 H7 118.1 ?
C1 C7 H7 118.1 ?
N1 C8 C9 106.6(4) ?
N1 C8 H8A 110.4 ?
C9 C8 H8A 110.4 ?
N1 C8 H8B 110.4 ?
C9 C8 H8B 110.4 ?
H8A C8 H8B 108.6 ?
N2 C9 C8 108.9(4) ?
N2 C9 H9A 109.9 ?
C8 C9 H9A 109.9 ?
N2 C9 H9B 109.9 ?
C8 C9 H9B 109.9 ?
H9A C9 H9B 108.3 ?
N2 C10 C11 116.3(4) ?
N2 C10 H10A 108.2 ?
C11 C10 H10A 108.2 ?
N2 C10 H10B 108.2 ?
C11 C10 H10B 108.2 ?
H10A C10 H10B 107.4 ?
C10 C11 H11A 109.5 ?
C10 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C10 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
C13 C12 N2 113.1(4) ?
C13 C12 H12A 109.0 ?
N2 C12 H12A 109.0 ?
C13 C12 H12B 109.0 ?
N2 C12 H12B 109.0 ?
H12A C12 H12B 107.8 ?
C12 C13 H13A 109.5 ?
C12 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C12 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C19 C14 C15 120.0(4) ?
C19 C14 C20 118.9(4) ?
C15 C14 C20 121.1(4) ?
O2 C15 C16 118.4(4) ?
O2 C15 C14 123.9(4) ?
C16 C15 C14 117.6(4) ?
C17 C16 C15 121.9(5) ?
C17 C16 H16 119.0 ?
C15 C16 H16 119.0 ?
C16 C17 C18 119.6(5) ?
C16 C17 H17 120.2 ?
C18 C17 H17 120.2 ?
C19 C18 C17 121.2(5) ?
C19 C18 Br2 119.2(4) ?
C17 C18 Br2 119.6(4) ?
C18 C19 C14 119.7(4) ?
C18 C19 H19 120.2 ?
C14 C19 H19 120.2 ?
N3 C20 C14 124.6(4) ?
N3 C20 H20 117.7 ?
C14 C20 H20 117.7 ?
N3 C21 C22 107.2(4) ?
N3 C21 H21A 110.3 ?
C22 C21 H21A 110.3 ?
N3 C21 H21B 110.3 ?
C22 C21 H21B 110.3 ?
H21A C21 H21B 108.5 ?
N4 C22 C21 109.2(4) ?
N4 C22 H22A 109.8 ?
C21 C22 H22A 109.8 ?
N4 C22 H22B 109.8 ?
C21 C22 H22B 109.8 ?
H22A C22 H22B 108.3 ?
N4 C23 C24 115.8(4) ?
N4 C23 H23A 108.3 ?
C24 C23 H23A 108.3 ?
N4 C23 H23B 108.3 ?
C24 C23 H23B 108.3 ?
H23A C23 H23B 107.4 ?
C23 C24 H24A 109.5 ?
C23 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C23 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
N4 C25 C26 114.9(4) ?
N4 C25 H25A 108.6 ?
C26 C25 H25A 108.6 ?
N4 C25 H25B 108.6 ?
C26 C25 H25B 108.6 ?
H25A C25 H25B 107.5 ?
C25 C26 H26A 109.5 ?
C25 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C25 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 1.826(3) y
Ni1 N1 1.848(4) y
Ni1 N5 1.901(5) y
Ni1 N2 1.962(4) y
Ni2 O2 1.827(3) y
Ni2 N3 1.850(4) y
Ni2 N8 1.898(4) y
Ni2 N4 1.957(4) y
Br1 C5 1.901(5) ?
Br2 C18 1.908(5) ?
O1 C2 1.324(6) ?
O2 C15 1.307(5) ?
N1 C7 1.288(6) y
N1 C8 1.463(6) y
N2 C9 1.489(6) ?
N2 C10 1.503(6) ?
N2 C12 1.506(6) ?
N3 C20 1.280(6) y
N3 C21 1.463(6) y
N4 C25 1.486(6) ?
N4 C22 1.487(6) ?
N4 C23 1.512(6) ?
N5 N6 1.178(7) ?
N6 N7 1.142(8) ?
N8 N9 1.181(6) ?
N9 N10 1.141(6) ?
C1 C2 1.406(7) ?
C1 C6 1.408(7) ?
C1 C7 1.422(6) ?
C2 C3 1.382(7) ?
C3 C4 1.363(7) ?
C3 H3 0.93 ?
C4 C5 1.394(7) ?
C4 H4 0.93 ?
C5 C6 1.352(7) ?
C6 H6 0.93 ?
C7 H7 0.93 ?
C8 C9 1.506(7) ?
C8 H8A 0.97 ?
C8 H8B 0.97 ?
C9 H9A 0.97 ?
C9 H9B 0.97 ?
C10 C11 1.511(7) ?
C10 H10A 0.97 ?
C10 H10B 0.97 ?
C11 H11A 0.96 ?
C11 H11B 0.96 ?
C11 H11C 0.96 ?
C12 C13 1.502(7) ?
C12 H12A 0.97 ?
C12 H12B 0.97 ?
C13 H13A 0.96 ?
C13 H13B 0.96 ?
C13 H13C 0.96 ?
C14 C19 1.405(6) ?
C14 C15 1.410(6) ?
C14 C20 1.427(6) ?
C15 C16 1.402(6) ?
C16 C17 1.359(7) ?
C16 H16 0.93 ?
C17 C18 1.383(7) ?
C17 H17 0.93 ?
C18 C19 1.364(6) ?
C19 H19 0.93 ?
C20 H20 0.93 ?
C21 C22 1.498(7) ?
C21 H21A 0.97 ?
C21 H21B 0.97 ?
C22 H22A 0.97 ?
C22 H22B 0.97 ?
C23 C24 1.515(7) ?
C23 H23A 0.97 ?
C23 H23B 0.97 ?
C24 H24A 0.96 ?
C24 H24B 0.96 ?
C24 H24C 0.96 ?
C25 C26 1.493(8) ?
C25 H25A 0.97 ?
C25 H25B 0.97 ?
C26 H26A 0.96 ?
C26 H26B 0.96 ?
C26 H26C 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C24 H24A N10 1_455 0.96 2.49 3.407(9) 160 y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168308953
