#------------------------------------------------------------------------------
#$Date: 2023-01-06 10:55:15 +0100 (Fri 06 de Jan de 2023) $
#$Revision: 280205 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/21/7062102.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_7062102
loop_
_publ_author_name
'Podjed, Nina'
'Modec, Barbara'
_publ_section_title
;
 Amidines from cyclic amines and nitriles in the presence of zinc(ii):
 other nitriles in place of acetonitrile
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23225
_journal_page_last               23238
_journal_paper_doi               10.1039/D2NJ04668G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C32 H28 N4 O4 Zn'
_chemical_formula_sum            'C32 H28 N4 O4 Zn'
_chemical_formula_weight         597.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.594(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8851(9)
_cell_length_b                   15.2488(6)
_cell_length_c                   21.6499(9)
_cell_measurement_reflns_used    5848
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.8730
_cell_measurement_theta_min      2.8410
_cell_volume                     5547.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  43.00   1.00  140.00    --   14.05 -77.00 150.00   80
  2  ω    -11.00  85.00   1.00  140.00    --   14.05  57.00  90.00   96
  3  ω   -101.00 -66.00   1.00  140.00    --  -14.36 178.00-150.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002825000
_diffrn_orient_matrix_UB_12      0.0000447000
_diffrn_orient_matrix_UB_13      -0.0327248000
_diffrn_orient_matrix_UB_21      -0.0402533000
_diffrn_orient_matrix_UB_22      -0.0139640000
_diffrn_orient_matrix_UB_23      -0.0032758000
_diffrn_orient_matrix_UB_31      -0.0126469000
_diffrn_orient_matrix_UB_32      0.0444080000
_diffrn_orient_matrix_UB_33      -0.0009895000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15678
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.302
_diffrn_reflns_theta_min         2.526
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0402P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4692
_reflns_number_total             7240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04668g2.cif
_cod_data_source_block           8b
_cod_depositor_comments
'Adding full bibliography for 7062097--7062109.cif.'
_cod_database_code               7062102
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.873
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.725
_oxdiff_exptl_absorpt_empirical_full_min 0.678
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.53170(2) 0.36030(2) 0.23936(2) 0.03021(9) Uani 1 1 d . . . . .
O1 O 0.48487(9) 0.24244(10) 0.25208(7) 0.0333(4) Uani 1 1 d . . . . .
O2 O 0.59290(9) 0.39697(10) 0.16937(7) 0.0324(4) Uani 1 1 d . . . . .
O11 O 0.51152(10) 0.10640(11) 0.28699(7) 0.0383(4) Uani 1 1 d . . . . .
O22 O 0.58448(10) 0.43747(10) 0.06982(7) 0.0353(4) Uani 1 1 d . . . . .
N1 N 0.63364(11) 0.29368(13) 0.28664(8) 0.0314(5) Uani 1 1 d . . . . .
N2 N 0.43565(11) 0.39477(12) 0.16814(8) 0.0288(4) Uani 1 1 d . . . . .
N3 N 0.52260(12) 0.45902(14) 0.29915(9) 0.0319(5) Uani 1 1 d . . . . .
H3 H 0.5160(15) 0.5079(15) 0.2822(11) 0.034(7) Uiso 1 1 d . . . . .
N4 N 0.57399(12) 0.53855(14) 0.38737(8) 0.0399(5) Uani 1 1 d . . . . .
C10 C 0.70777(14) 0.32428(16) 0.30726(10) 0.0329(6) Uani 1 1 d . . . . .
C11 C 0.72837(15) 0.41087(18) 0.29385(11) 0.0414(6) Uani 1 1 d . . . . .
H11 H 0.692623 0.446114 0.269706 0.050 Uiso 1 1 calc R . . . .
C12 C 0.80108(16) 0.44349(19) 0.31630(12) 0.0490(7) Uani 1 1 d . . . . .
H12 H 0.814281 0.501186 0.307869 0.059 Uiso 1 1 calc R . . . .
C13 C 0.85614(16) 0.3899(2) 0.35223(12) 0.0498(7) Uani 1 1 d . . . . .
H13 H 0.905233 0.412689 0.367572 0.060 Uiso 1 1 calc R . . . .
C14 C 0.83813(15) 0.3060(2) 0.36443(11) 0.0452(7) Uani 1 1 d . . . . .
H14 H 0.875513 0.271245 0.387363 0.054 Uiso 1 1 calc R . . . .
C15 C 0.76344(15) 0.26999(18) 0.34299(10) 0.0373(6) Uani 1 1 d . . . . .
C16 C 0.74091(16) 0.18327(18) 0.35499(11) 0.0439(7) Uani 1 1 d . . . . .
H16 H 0.776472 0.145922 0.377479 0.053 Uiso 1 1 calc R . . . .
C17 C 0.66758(16) 0.15421(17) 0.33383(11) 0.0409(6) Uani 1 1 d . . . . .
H17 H 0.652405 0.096858 0.341306 0.049 Uiso 1 1 calc R . . . .
C18 C 0.61452(14) 0.21223(16) 0.30027(10) 0.0319(5) Uani 1 1 d . . . . .
C19 C 0.53019(14) 0.18327(16) 0.27847(10) 0.0317(5) Uani 1 1 d . . . . .
C20 C 0.35430(14) 0.39429(16) 0.17021(10) 0.0320(5) Uani 1 1 d . . . . .
C21 C 0.32157(15) 0.35902(16) 0.22173(11) 0.0382(6) Uani 1 1 d . . . . .
H21 H 0.354971 0.335423 0.254220 0.046 Uiso 1 1 calc R . . . .
C22 C 0.24139(16) 0.35884(18) 0.22487(12) 0.0462(7) Uani 1 1 d . . . . .
H22 H 0.220411 0.335083 0.259335 0.055 Uiso 1 1 calc R . . . .
C23 C 0.18998(16) 0.3947(2) 0.17584(13) 0.0535(8) Uani 1 1 d . . . . .
H23 H 0.135331 0.395450 0.178437 0.064 Uiso 1 1 calc R . . . .
C24 C 0.22012(16) 0.4279(2) 0.12523(13) 0.0534(8) Uani 1 1 d . . . . .
H24 H 0.185726 0.450939 0.093134 0.064 Uiso 1 1 calc R . . . .
C25 C 0.30306(15) 0.42831(17) 0.12010(11) 0.0409(6) Uani 1 1 d . . . . .
C26 C 0.33817(17) 0.46167(18) 0.06875(11) 0.0477(7) Uani 1 1 d . . . . .
H26 H 0.306142 0.486067 0.035788 0.057 Uiso 1 1 calc R . . . .
C27 C 0.41782(15) 0.45877(16) 0.06662(11) 0.0383(6) Uani 1 1 d . . . . .
H27 H 0.440803 0.478669 0.031886 0.046 Uiso 1 1 calc R . . . .
C28 C 0.46513(14) 0.42493(14) 0.11817(10) 0.0281(5) Uani 1 1 d . . . . .
C29 C 0.55526(14) 0.42048(14) 0.11800(10) 0.0290(5) Uani 1 1 d . . . . .
C31 C 0.54614(14) 0.46410(16) 0.35827(10) 0.0335(6) Uani 1 1 d . . . . .
C32 C 0.54610(16) 0.38171(17) 0.39547(10) 0.0389(6) Uani 1 1 d . . . . .
C33 C 0.61328(19) 0.3566(2) 0.43438(11) 0.0575(9) Uani 1 1 d . . . . .
H33 H 0.658019 0.392448 0.438731 0.069 Uiso 1 1 calc R . . . .
C34 C 0.6128(3) 0.2787(3) 0.46610(13) 0.0823(13) Uani 1 1 d . . . . .
H34 H 0.657611 0.262270 0.491893 0.099 Uiso 1 1 calc R . . . .
C35 C 0.5477(3) 0.2245(2) 0.46062(15) 0.0834(14) Uani 1 1 d . . . . .
H35 H 0.548322 0.172036 0.482592 0.100 Uiso 1 1 calc R . . . .
C36 C 0.4811(2) 0.24856(19) 0.42207(13) 0.0652(10) Uani 1 1 d . . . . .
H36 H 0.436607 0.212246 0.417753 0.078 Uiso 1 1 calc R . . . .
C37 C 0.48097(19) 0.32767(17) 0.38972(11) 0.0450(7) Uani 1 1 d . . . . .
H37 H 0.436122 0.343943 0.363904 0.054 Uiso 1 1 calc R . . . .
C41 C 0.58915(18) 0.61734(18) 0.35227(12) 0.0519(8) Uani 1 1 d . . . . .
H41A H 0.542897 0.655325 0.350369 0.062 Uiso 1 1 calc R . . . .
H41B H 0.598078 0.601238 0.310159 0.062 Uiso 1 1 calc R . . . .
C42 C 0.66100(19) 0.6662(2) 0.38199(13) 0.0631(9) Uani 1 1 d . . . . .
H42A H 0.708290 0.630587 0.380089 0.076 Uiso 1 1 calc R . . . .
H42B H 0.668056 0.720101 0.359339 0.076 Uiso 1 1 calc R . . . .
C43 C 0.6504(2) 0.6874(2) 0.44889(13) 0.0682(10) Uani 1 1 d . . . . .
H43A H 0.697515 0.716919 0.467934 0.082 Uiso 1 1 calc R . . . .
H43B H 0.605316 0.726404 0.450762 0.082 Uiso 1 1 calc R . . . .
C44 C 0.63678(18) 0.6039(2) 0.48370(12) 0.0608(9) Uani 1 1 d . . . . .
H44A H 0.683550 0.566888 0.484343 0.073 Uiso 1 1 calc R . . . .
H44B H 0.628144 0.617804 0.526257 0.073 Uiso 1 1 calc R . . . .
C45 C 0.56564(16) 0.55566(18) 0.45325(11) 0.0440(7) Uani 1 1 d . . . . .
H45A H 0.559687 0.500443 0.474557 0.053 Uiso 1 1 calc R . . . .
H45B H 0.518057 0.590208 0.456787 0.053 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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O2 126.82(7) . . ?
O1 Zn1 N1 79.61(7) . . ?
O1 Zn1 N2 92.13(6) . . ?
O1 Zn1 N3 122.17(8) . . ?
O2 Zn1 N1 92.50(7) . . ?
O2 Zn1 N2 78.51(7) . . ?
O2 Zn1 N3 111.01(8) . . ?
N1 Zn1 N2 160.79(7) . . ?
N3 Zn1 N1 98.90(7) . . ?
N3 Zn1 N2 100.17(7) . . ?
C19 O1 Zn1 117.97(15) . . ?
C29 O2 Zn1 119.29(15) . . ?
C10 N1 Zn1 130.75(16) . . ?
C18 N1 Zn1 110.20(15) . . ?
C18 N1 C10 118.82(19) . . ?
C20 N2 Zn1 130.36(15) . . ?
C28 N2 Zn1 110.42(15) . . ?
C28 N2 C20 119.09(18) . . ?
C31 N3 Zn1 130.08(17) . . ?
C31 N4 C41 121.12(19) . . ?
C31 N4 C45 122.4(2) . . ?
C41 N4 C45 113.4(2) . . ?
N1 C10 C11 119.4(2) . . ?
N1 C10 C15 120.9(2) . . ?
C11 C10 C15 119.7(2) . . ?
C12 C11 C10 120.0(2) . . ?
C11 C12 C13 120.3(3) . . ?
C14 C13 C12 120.6(3) . . ?
C13 C14 C15 121.1(2) . . ?
C14 C15 C10 118.3(3) . . ?
C16 C15 C10 118.1(2) . . ?
C16 C15 C14 123.6(2) . . ?
C17 C16 C15 120.0(2) . . ?
C16 C17 C18 119.0(3) . . ?
N1 C18 C17 123.2(2) . . ?
N1 C18 C19 116.39(19) . . ?
C17 C18 C19 120.4(2) . . ?
O1 C19 C18 115.7(2) . . ?
O11 C19 O1 125.9(2) . . ?
O11 C19 C18 118.37(19) . . ?
N2 C20 C21 120.0(2) . . ?
N2 C20 C25 120.6(2) . . ?
C21 C20 C25 119.4(2) . . ?
C22 C21 C20 120.8(2) . . ?
C21 C22 C23 120.1(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 121.3(2) . . ?
C24 C25 C20 118.2(2) . . ?
C26 C25 C20 117.7(2) . . ?
C26 C25 C24 124.1(2) . . ?
C27 C26 C25 120.9(2) . . ?
C26 C27 C28 118.4(2) . . ?
N2 C28 C27 123.3(2) . . ?
N2 C28 C29 116.37(18) . . ?
C27 C28 C29 120.3(2) . . ?
O2 C29 C28 115.0(2) . . ?
O22 C29 O2 126.4(2) . . ?
O22 C29 C28 118.57(19) . . ?
N3 C31 N4 124.2(2) . . ?
N3 C31 C32 117.6(2) . . ?
N4 C31 C32 118.1(2) . . ?
C33 C32 C31 120.8(3) . . ?
C37 C32 C31 120.0(2) . . ?
C37 C32 C33 119.1(3) . . ?
C34 C33 C32 119.6(3) . . ?
C35 C34 C33 121.5(3) . . ?
C34 C35 C36 119.4(3) . . ?
C35 C36 C37 119.6(3) . . ?
C32 C37 C36 120.9(3) . . ?
N4 C41 C42 111.0(2) . . ?
C43 C42 C41 110.4(3) . . ?
C44 C43 C42 109.7(3) . . ?
C45 C44 C43 110.4(2) . . ?
N4 C45 C44 111.3(2) . . ?
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
Zn1 O1 1.9934(16) . ?
Zn1 O2 1.9955(16) . ?
Zn1 N1 2.1678(17) . ?
Zn1 N2 2.1902(17) . ?
Zn1 N3 2.001(2) . ?
O1 C19 1.281(3) . ?
O2 C29 1.277(2) . ?
O11 C19 1.232(3) . ?
O22 C29 1.224(3) . ?
N1 C10 1.369(3) . ?
N1 C18 1.324(3) . ?
N2 C20 1.379(3) . ?
N2 C28 1.317(3) . ?
N3 C31 1.305(3) . ?
N4 C31 1.360(3) . ?
N4 C41 1.458(3) . ?
N4 C45 1.470(3) . ?
C10 C11 1.403(4) . ?
C10 C15 1.423(3) . ?
C11 C12 1.369(3) . ?
C12 C13 1.413(4) . ?
C13 C14 1.346(4) . ?
C14 C15 1.412(4) . ?
C15 C16 1.407(4) . ?
C16 C17 1.352(4) . ?
C17 C18 1.409(3) . ?
C18 C19 1.521(3) . ?
C20 C21 1.400(3) . ?
C20 C25 1.418(3) . ?
C21 C22 1.362(3) . ?
C22 C23 1.414(4) . ?
C23 C24 1.351(4) . ?
C24 C25 1.416(4) . ?
C25 C26 1.405(4) . ?
C26 C27 1.351(4) . ?
C27 C28 1.406(3) . ?
C28 C29 1.524(3) . ?
C31 C32 1.492(3) . ?
C32 C33 1.399(3) . ?
C32 C37 1.370(4) . ?
C33 C34 1.373(5) . ?
C34 C35 1.371(5) . ?
C35 C36 1.384(5) . ?
C36 C37 1.395(4) . ?
C41 C42 1.513(4) . ?
C42 C43 1.512(4) . ?
C43 C44 1.508(4) . ?
C44 C45 1.505(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
_geom_hbond_publ_flag
N3 H3 O11 0.83(2) 2.14(2) 2.941(3) 161(2) 4 yes
