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#$Date: 2024-09-10 02:59:29 +0300 (Tue, 10 Sep 2024) $
#$Revision: 294693 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249308.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_7249308
loop_
_publ_author_name
'Stocchetti, Sara'
'Vanco, Jan'
'Belza, Jan'
'Dvorak, Zdenek'
'Travnicek, Zdenek'
_publ_section_title
;
 Strong in vitro anticancer activity of copper(II) and zinc(II) complexes
 containing naturally occurring Lapachol: Cellular effects in ovarian
 A2780 cells
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D4MD00543K
_journal_year                    2024
_chemical_formula_sum            'C30 H26 Cu N4 O7'
_chemical_formula_weight         618.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.269(8)
_cell_length_b                   40.45(5)
_cell_length_c                   9.081(10)
_cell_measurement_reflns_used    5865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.48
_cell_volume                     2811(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.856
_diffrn_reflns_Laue_measured_fraction_max 0.747
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32674
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         2.014
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0582
_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)+(0.0511P)²+2.2306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3288
_reflns_number_total             4316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4md00543k2.cif
_cod_data_source_block           s
_cod_original_cell_volume        2811(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249308
_shelx_shelxl_version_number     2019/1
_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_min   0.921
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_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_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
Cu Cu 0.71322(6) 0.60314(2) 0.43214(7) 0.0288(2) Uani 1 1 d . . . . .
O1 O 0.8804(4) 0.63455(8) 0.5286(5) 0.0594(9) Uani 1 1 d . . . . .
N1 N 0.6320(4) 0.61789(9) 0.1769(5) 0.0287(9) Uani 1 1 d . . . . .
O2 O 0.5837(4) 0.65239(7) 0.4936(4) 0.0412(9) Uani 1 1 d . . . . .
N2 N 0.5235(4) 0.57575(8) 0.3350(5) 0.0254(9) Uani 1 1 d . . . . .
O3 O 1.0266(4) 0.74639(8) 0.6229(5) 0.0594(9) Uani 1 1 d . . . . .
N3 N 0.7217(5) 0.57902(9) 0.6521(5) 0.0319(10) Uani 1 1 d . . . . .
O4 O 0.8878(4) 0.56663(9) 0.3820(5) 0.0429(10) Uani 1 1 d . . . . .
H4W H 0.858(7) 0.5468(13) 0.366(7) 0.051 Uiso 1 1 d . U . . .
H4V H 0.958(7) 0.5636(14) 0.475(7) 0.051 Uiso 1 1 d . U . . .
N4 N 0.8477(6) 0.48173(11) 0.3012(5) 0.0449(11) Uani 1 1 d . . . . .
C4 C 0.8521(5) 0.66559(10) 0.5503(6) 0.0274(11) Uani 1 1 d . . . . .
O5 O 0.9610(6) 0.49022(11) 0.2652(7) 0.0965(18) Uani 1 1 d . . . . .
C5 C 0.6856(5) 0.67430(11) 0.5349(6) 0.0287(11) Uani 1 1 d . . . . .
O6 O 0.7482(5) 0.50312(9) 0.3045(5) 0.0601(11) Uani 1 1 d . . . . .
C6 C 0.6507(5) 0.70861(11) 0.5676(6) 0.0337(12) Uani 1 1 d . . . . .
O7 O 0.8268(5) 0.45215(9) 0.3318(5) 0.0568(11) Uani 1 1 d . . . . .
C7 C 0.4994(6) 0.71678(13) 0.5605(7) 0.0522(16) Uani 1 1 d . . . . .
H7 H 0.411564 0.700953 0.535865 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4650(7) 0.74892(13) 0.5889(8) 0.0638(19) Uani 1 1 d . . . . .
H8 H 0.353301 0.753890 0.584139 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5795(7) 0.77297(14) 0.6224(9) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.551976 0.794392 0.641920 0.080 Uiso 1 1 calc R U . . .
C10 C 0.7297(7) 0.76541(12) 0.6266(8) 0.0602(18) Uani 1 1 d . . . . .
H10 H 0.815398 0.781570 0.646937 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7659(6) 0.73296(11) 0.6009(7) 0.0415(14) Uani 1 1 d . . . . .
C12 C 0.9280(6) 0.72422(12) 0.6034(8) 0.0510(16) Uani 1 1 d . . . . .
C13 C 0.9625(5) 0.68996(11) 0.5808(6) 0.0380(13) Uani 1 1 d . . . . .
C14 C 1.1260(6) 0.68157(15) 0.5800(9) 0.0513(17) Uani 1 1 d . . . . .
H14B H 1.200(6) 0.6952(12) 0.657(6) 0.039(14) Uiso 1 1 d . . . . .
H14A H 1.157(6) 0.6597(13) 0.631(6) 0.041(14) Uiso 1 1 d . . . . .
C15 C 1.1266(6) 0.68423(15) 0.4022(9) 0.0512(17) Uani 1 1 d . . . . .
H15 H 1.105(6) 0.7024(13) 0.351(6) 0.042(16) Uiso 1 1 d . . . . .
C16 C 1.1449(6) 0.66025(14) 0.3011(8) 0.0572(17) Uani 1 1 d . . . . .
C17 C 1.1453(9) 0.66790(19) 0.1227(10) 0.095(3) Uani 1 1 d . . . . .
H17C H 1.115960 0.690678 0.096082 0.143 Uiso 1 1 calc R U . . .
H17B H 1.060944 0.654011 0.045806 0.143 Uiso 1 1 calc R U . . .
H17A H 1.259327 0.663478 0.122597 0.143 Uiso 1 1 calc R U . . .
C18 C 1.1704(7) 0.62466(14) 0.3545(10) 0.077(2) Uani 1 1 d . . . . .
H18C H 1.290098 0.618451 0.380177 0.116 Uiso 1 1 calc R U . . .
H18B H 1.095798 0.610765 0.270564 0.116 Uiso 1 1 calc R U . . .
H18A H 1.141698 0.622099 0.446888 0.116 Uiso 1 1 calc R U . . .
C19 C 0.4332(5) 0.57840(10) 0.1651(6) 0.0267(11) Uani 1 1 d . . . . .
C20 C 0.4970(5) 0.60270(11) 0.0728(6) 0.0283(11) Uani 1 1 d . . . . .
C21 C 0.7007(6) 0.63979(11) 0.1071(6) 0.0361(12) Uani 1 1 d . . . . .
H21 H 0.798540 0.651277 0.173573 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6374(6) 0.64790(13) -0.0670(7) 0.0434(14) Uani 1 1 d . . . . .
H22 H 0.696047 0.663820 -0.101736 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4989(6) 0.63277(13) -0.1729(7) 0.0435(13) Uani 1 1 d . . . . .
H23 H 0.455333 0.637275 -0.281401 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4275(5) 0.60967(11) -0.1035(6) 0.0347(12) Uani 1 1 d . . . . .
H24 H 0.330935 0.597727 -0.168978 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2960(5) 0.55986(11) 0.0948(6) 0.0360(12) Uani 1 1 d . . . . .
H25 H 0.232524 0.560139 -0.014460 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2529(6) 0.53909(12) 0.2023(7) 0.0421(14) Uani 1 1 d . . . . .
H26 H 0.156506 0.525333 0.157375 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3456(6) 0.53709(11) 0.3788(7) 0.0374(13) Uani 1 1 d . . . . .
H27 H 0.307501 0.523164 0.440563 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4840(5) 0.55604(10) 0.4424(6) 0.0279(11) Uani 1 1 d . . . . .
C29 C 0.5981(5) 0.55790(10) 0.6262(6) 0.0287(11) Uani 1 1 d . . . . .
C30 C 0.5848(6) 0.54010(11) 0.7628(6) 0.0369(12) Uani 1 1 d . . . . .
H30 H 0.494105 0.524941 0.740993 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6997(7) 0.54406(13) 0.9276(7) 0.0438(13) Uani 1 1 d . . . . .
H31 H 0.685311 0.532146 1.009378 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8242(7) 0.56542(13) 0.9529(7) 0.0456(14) Uani 1 1 d . . . . .
H32 H 0.904902 0.569802 1.054752 0.055 Uiso 1 1 calc R U . . .
C33 C 0.8312(6) 0.58239(12) 0.8118(6) 0.0389(13) Uani 1 1 d . . . . .
H33 H 0.921692 0.597540 0.832191 0.047 Uiso 1 1 calc R U . . .
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'
Cu Cu 0.3201 1.2651 '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 Cu N2 172.37(14) . . ?
O1 Cu N3 96.55(18) . . ?
N2 Cu N3 84.09(17) . . ?
O1 Cu O4 97.28(17) . . ?
N2 Cu O4 90.22(16) . . ?
N3 Cu O4 95.24(15) . . ?
O1 Cu N1 100.72(18) . . ?
N2 Cu N1 78.35(15) . . ?
N3 Cu N1 162.41(14) . . ?
O4 Cu N1 85.89(15) . . ?
O1 Cu O2 68.93(14) . . ?
N2 Cu O2 103.48(15) . . ?
N3 Cu O2 91.15(14) . . ?
O4 Cu O2 165.43(12) . . ?
N1 Cu O2 91.96(13) . . ?
C4 O1 Cu 126.2(3) . . ?
C20 N1 C21 111.6(4) . . ?
C20 N1 Cu 117.5(3) . . ?
C21 N1 Cu 130.9(3) . . ?
C5 O2 Cu 111.4(3) . . ?
C28 N2 C19 129.0(3) . . ?
C28 N2 Cu 113.0(3) . . ?
C19 N2 Cu 117.9(3) . . ?
C29 N3 C33 114.5(4) . . ?
C29 N3 Cu 112.3(3) . . ?
C33 N3 Cu 133.3(3) . . ?
Cu O4 H4W 120(4) . . ?
Cu O4 H4V 98(4) . . ?
H4W O4 H4V 95(5) . . ?
O5 N4 O6 115.4(5) . . ?
O5 N4 O7 122.7(5) . . ?
O6 N4 O7 121.8(5) . . ?
C13 C4 O1 127.5(4) . . ?
C13 C4 C5 115.0(4) . . ?
O1 C4 C5 117.4(4) . . ?
O2 C5 C4 114.0(4) . . ?
O2 C5 C6 126.9(4) . . ?
C4 C5 C6 119.1(4) . . ?
C7 C6 C11 115.3(5) . . ?
C7 C6 C5 120.0(4) . . ?
C11 C6 C5 124.7(4) . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 124.2(5) . . ?
C9 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
C10 C9 C8 116.3(5) . . ?
C10 C9 H9 121.9 . . ?
C8 C9 H9 121.9 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C12 115.1(4) . . ?
C6 C11 C10 124.1(4) . . ?
C12 C11 C10 120.8(4) . . ?
O3 C12 C11 114.9(5) . . ?
O3 C12 C13 126.0(4) . . ?
C11 C12 C13 119.1(4) . . ?
C4 C13 C14 114.7(4) . . ?
C4 C13 C12 126.6(4) . . ?
C14 C13 C12 118.5(4) . . ?
C13 C14 C15 111.0(5) . . ?
C13 C14 H14B 103(3) . . ?
C15 C14 H14B 118(3) . . ?
C13 C14 H14A 107(3) . . ?
C15 C14 H14A 115(3) . . ?
H14B C14 H14A 102(4) . . ?
C16 C15 C14 131.1(6) . . ?
C16 C15 H15 107(4) . . ?
C14 C15 H15 121(4) . . ?
C15 C16 C18 119.5(6) . . ?
C15 C16 C17 124.2(6) . . ?
C18 C16 C17 116.3(5) . . ?
C16 C17 H17C 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
C16 C18 H18C 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C16 C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
C25 C19 N2 118.8(4) . . ?
C25 C19 C20 121.5(5) . . ?
N2 C19 C20 119.6(4) . . ?
N1 C20 C24 123.8(4) . . ?
N1 C20 C19 106.6(4) . . ?
C24 C20 C19 129.6(4) . . ?
N1 C21 C22 127.1(4) . . ?
N1 C21 H21 116.4 . . ?
C22 C21 H21 116.4 . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 112.4(5) . . ?
C22 C23 H23 123.8 . . ?
C24 C23 H23 123.8 . . ?
C23 C24 C20 123.7(4) . . ?
C23 C24 H24 118.2 . . ?
C20 C24 H24 118.2 . . ?
C19 C25 C26 113.4(5) . . ?
C19 C25 H25 123.3 . . ?
C26 C25 H25 123.3 . . ?
C25 C26 C27 127.2(4) . . ?
C25 C26 H26 116.4 . . ?
C27 C26 H26 116.4 . . ?
C28 C27 C26 116.6(4) . . ?
C28 C27 H27 121.7 . . ?
C26 C27 H27 121.7 . . ?
C27 C28 N2 115.0(4) . . ?
C27 C28 C29 124.4(4) . . ?
N2 C28 C29 120.6(4) . . ?
N3 C29 C30 118.6(4) . . ?
N3 C29 C28 110.0(4) . . ?
C30 C29 C28 131.4(4) . . ?
C31 C30 C29 126.0(4) . . ?
C31 C30 H30 117.0 . . ?
C29 C30 H30 117.0 . . ?
C32 C31 C30 115.1(5) . . ?
C32 C31 H31 122.5 . . ?
C30 C31 H31 122.5 . . ?
C31 C32 C33 116.5(5) . . ?
C31 C32 H32 121.7 . . ?
C33 C32 H32 121.7 . . ?
N3 C33 C32 129.4(4) . . ?
N3 C33 H33 115.3 . . ?
C32 C33 H33 115.3 . . ?
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
Cu O1 1.837(4) . ?
Cu N2 1.849(4) . ?
Cu N3 2.200(4) . ?
Cu O4 2.229(4) . ?
Cu N1 2.236(5) . ?
Cu O2 2.425(4) . ?
O1 C4 1.306(5) . ?
N1 C20 1.311(6) . ?
N1 C21 1.335(6) . ?
O2 C5 1.182(5) . ?
N2 C28 1.391(6) . ?
N2 C19 1.441(6) . ?
O3 C12 1.180(5) . ?
N3 C29 1.284(5) . ?
N3 C33 1.395(6) . ?
O4 H4W 0.83(5) . ?
O4 H4V 0.83(6) . ?
N4 O5 1.155(5) . ?
N4 O6 1.202(5) . ?
N4 O7 1.255(5) . ?
C4 C13 1.300(6) . ?
C4 C5 1.375(6) . ?
C5 C6 1.471(6) . ?
C6 C7 1.271(6) . ?
C6 C11 1.323(6) . ?
C7 C8 1.376(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.311(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.265(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(6) . ?
C12 C13 1.445(7) . ?
C13 C14 1.396(6) . ?
C14 C15 1.620(9) . ?
C14 H14B 0.92(5) . ?
C14 H14A 0.99(5) . ?
C15 C16 1.383(8) . ?
C15 H15 0.85(5) . ?
C16 C18 1.508(8) . ?
C16 C17 1.650(10) . ?
C17 H17C 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17A 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18A 0.9600 . ?
C19 C25 1.308(6) . ?
C19 C20 1.511(6) . ?
C20 C24 1.508(7) . ?
C21 C22 1.502(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.333(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.432(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.494(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.315(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.578(7) . ?
C29 C30 1.474(7) . ?
C30 C31 1.446(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.296(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.474(7) . ?
C32 H32 0.9300 . ?
C33 H33 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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4W N4 0.83(5) 2.69(5) 3.501(7) 164(5) . yes
O4 H4W O6 0.83(5) 1.97(5) 2.795(6) 170(5) . yes
O4 H4V O7 0.83(6) 2.07(6) 2.873(6) 162(5) 3_766 yes
C24 H24 O7 0.93 2.55 3.416(7) 155.4 3_665 yes
C30 H30 O6 0.93 2.20 3.120(6) 169.4 3_666 yes
C30 H30 O7 0.93 2.65 3.195(7) 118.3 3_666 yes
