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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/49/7234977.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_7234977
loop_
_publ_author_name
'Thakur, Snehasish'
'Drew, Michael G. B.'
'Franconetti, Antonio'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Stabilization of two conformers via intra- or inter-molecular hydrogen
 bonds in a dinuclear vanadium(v) complex with a pendant Schiff base:
 theoretical insight
;
_journal_issue                   60
_journal_name_full               'RSC Advances'
_journal_page_first              35165
_journal_paper_doi               10.1039/C9RA07006K
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C24 H34 N4 O10 V2'
_chemical_formula_weight         640.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-17 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                102.009(7)
_cell_angle_beta                 98.937(7)
_cell_angle_gamma                90.685(7)
_cell_formula_units_Z            2
_cell_length_a                   6.8424(6)
_cell_length_b                   9.4438(8)
_cell_length_c                   21.2231(18)
_cell_measurement_reflns_used    9447
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.33
_cell_volume                     1323.7(2)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9447
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.326
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0688P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5321
_reflns_number_total             7403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra07006k2.cif
_cod_data_source_block           cif
_cod_original_cell_volume        1323.70(19)
_cod_database_code               7234977
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
V1 V 0.50708(8) 0.84451(5) 0.46107(2) 0.01157(13) Uani 1 1 d . .
V2 V 0.02739(7) 0.63827(6) 0.05702(2) 0.01127(12) Uani 1 1 d . .
O1 O 0.3372(3) 0.9333(2) 0.50098(10) 0.0139(4) Uani 1 1 d . .
O2 O 0.4280(3) 0.6757(2) 0.43916(11) 0.0176(5) Uani 1 1 d . .
O3 O -0.1500(3) 0.5808(2) -0.00873(10) 0.0152(5) Uani 1 1 d . .
O4 O -0.0229(3) 0.7993(2) 0.09138(11) 0.0183(5) Uani 1 1 d . .
O11 O 0.4448(3) 0.9146(2) 0.38238(10) 0.0151(5) Uani 1 1 d . .
C12 C 0.5325(5) 0.9145(3) 0.33064(15) 0.0157(6) Uani 1 1 d . .
C13 C 0.4260(5) 0.9752(3) 0.28022(16) 0.0181(7) Uani 1 1 d . .
C14 C 0.5054(5) 0.9737(4) 0.22402(16) 0.0223(8) Uani 1 1 d . .
H14 H 0.433899 1.009740 0.190255 0.027 Uiso 1 1 calc R U
O14 O 0.2514(4) 1.0317(3) 0.29330(11) 0.0218(5) Uani 1 1 d . .
C141 C 0.1489(6) 1.1058(5) 0.2469(2) 0.0344(10) Uani 1 1 d . .
H14A H 0.230089 1.186865 0.243836 0.052 Uiso 1 1 calc R U
H14B H 0.027362 1.139563 0.260695 0.052 Uiso 1 1 calc R U
H14C H 0.120173 1.040748 0.205045 0.052 Uiso 1 1 calc R U
C15 C 0.6896(6) 0.9193(4) 0.21734(17) 0.0242(8) Uani 1 1 d . .
H15 H 0.740227 0.918822 0.179085 0.029 Uiso 1 1 calc R U
C16 C 0.7981(5) 0.8663(4) 0.26632(16) 0.0216(7) Uani 1 1 d . .
H16 H 0.922795 0.831556 0.261647 0.026 Uiso 1 1 calc R U
C17 C 0.7200(5) 0.8645(3) 0.32443(15) 0.0169(6) Uani 1 1 d . .
C18 C 0.8431(5) 0.8120(3) 0.37583(16) 0.0168(6) Uani 1 1 d . .
H18 H 0.970711 0.786990 0.369507 0.020 Uiso 1 1 calc R U
N19 N 0.7892(4) 0.7976(3) 0.42939(13) 0.0159(5) Uani 1 1 d . .
C20 C 0.9269(5) 0.7385(4) 0.47654(16) 0.0191(7) Uani 1 1 d . .
H20A H 1.061881 0.749827 0.469010 0.023 Uiso 1 1 calc R U
H20B H 0.895451 0.636212 0.472387 0.023 Uiso 1 1 calc R U
C21 C 0.9041(5) 0.8221(4) 0.54352(16) 0.0184(7) Uani 1 1 d . .
H21A H 0.980947 0.779552 0.576695 0.022 Uiso 1 1 calc R U
H21B H 0.951810 0.921834 0.549402 0.022 Uiso 1 1 calc R U
N22 N 0.6900(4) 0.8167(3) 0.54973(12) 0.0135(5) Uani 1 1 d . .
H22 H 0.671616 0.901863 0.583225 0.016 Uiso 1 1 calc R U
C23 C 0.6393(5) 0.6888(3) 0.57574(16) 0.0172(6) Uani 1 1 d . .
H23A H 0.729342 0.688990 0.615849 0.021 Uiso 1 1 calc R U
H23B H 0.657827 0.601183 0.544512 0.021 Uiso 1 1 calc R U
C24 C 0.4294(5) 0.6868(4) 0.58916(17) 0.0190(7) Uani 1 1 d . .
H24A H 0.403985 0.779984 0.615186 0.023 Uiso 1 1 calc R U
H24B H 0.338371 0.670912 0.548218 0.023 Uiso 1 1 calc R U
O25 O 0.3960(4) 0.5762(3) 0.62274(13) 0.0283(6) Uani 1 1 d . .
H25 H 0.440863 0.500740 0.605140 0.042 Uiso 1 1 calc R U
O31 O -0.0615(3) 0.5260(2) 0.11241(10) 0.0151(5) Uani 1 1 d . .
C32 C -0.0066(4) 0.5330(3) 0.17562(14) 0.0119(6) Uani 1 1 d . .
C33 C -0.1397(5) 0.4717(3) 0.20881(16) 0.0152(6) Uani 1 1 d . .
C34 C -0.0898(5) 0.4745(3) 0.27487(15) 0.0168(6) Uani 1 1 d . .
H34 H -0.179582 0.437452 0.296698 0.020 Uiso 1 1 calc R U
O34 O -0.3123(3) 0.4132(2) 0.16992(11) 0.0180(5) Uani 1 1 d . .
C341 C -0.4269(5) 0.3194(4) 0.19615(18) 0.0269(8) Uani 1 1 d . .
H34A H -0.346594 0.243452 0.208033 0.040 Uiso 1 1 calc R U
H34B H -0.538401 0.277825 0.163968 0.040 Uiso 1 1 calc R U
H34C H -0.472970 0.373708 0.234088 0.040 Uiso 1 1 calc R U
C35 C 0.0955(5) 0.5329(3) 0.30902(15) 0.0176(7) Uani 1 1 d . .
H35 H 0.127880 0.534915 0.353411 0.021 Uiso 1 1 calc R U
C36 C 0.2281(5) 0.5869(3) 0.27727(15) 0.0170(6) Uani 1 1 d . .
H36 H 0.351343 0.623871 0.300185 0.020 Uiso 1 1 calc R U
C37 C 0.1813(5) 0.5874(3) 0.21025(15) 0.0133(6) Uani 1 1 d . .
C38 C 0.3359(4) 0.6231(3) 0.17633(14) 0.0128(6) Uani 1 1 d . .
H38 H 0.463573 0.642081 0.199628 0.015 Uiso 1 1 calc R U
N39 N 0.3077(4) 0.6303(3) 0.11607(12) 0.0135(5) Uani 1 1 d . .
C40 C 0.4775(5) 0.6441(4) 0.08358(15) 0.0160(6) Uani 1 1 d . .
H40A H 0.501447 0.551526 0.056755 0.019 Uiso 1 1 calc R U
H40B H 0.595234 0.676344 0.115581 0.019 Uiso 1 1 calc R U
C41 C 0.4290(5) 0.7541(4) 0.04175(16) 0.0183(7) Uani 1 1 d . .
H41A H 0.431454 0.849987 0.069424 0.022 Uiso 1 1 calc R U
H41B H 0.527996 0.754281 0.013648 0.022 Uiso 1 1 calc R U
N42 N 0.2288(4) 0.7191(3) 0.00092(12) 0.0148(5) Uani 1 1 d . .
H42 H 0.243660 0.639705 -0.035689 0.018 Uiso 1 1 calc R U
C43 C 0.1720(5) 0.8484(3) -0.02718(16) 0.0199(7) Uani 1 1 d . .
H43A H 0.287481 0.884158 -0.041443 0.024 Uiso 1 1 calc R U
H43B H 0.138247 0.923701 0.007544 0.024 Uiso 1 1 calc R U
C44 C 0.0036(6) 0.8266(4) -0.08324(17) 0.0256(8) Uani 1 1 d . .
H44A H 0.006082 0.908838 -0.103948 0.031 Uiso 1 1 calc R U
H44B H 0.027191 0.741287 -0.115014 0.031 Uiso 1 1 calc R U
O45 O -0.1890(4) 0.8100(3) -0.06845(14) 0.0295(6) Uani 1 1 d . .
H45 H -0.198012 0.735169 -0.055023 0.044 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'
V V 0.3005 0.5294 '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
O2 V1 O1 106.43(11) . .
O2 V1 O11 103.27(10) . .
O1 V1 O11 97.55(10) . .
O2 V1 N22 94.30(10) . .
O1 V1 N22 93.24(10) . .
O11 V1 N22 155.76(9) . .
O2 V1 N19 92.82(11) . .
O1 V1 N19 159.43(10) . .
O11 V1 N19 84.67(10) . .
N22 V1 N19 77.84(10) . .
O2 V1 O1 170.84(10) . 2_676
O1 V1 O1 79.14(10) . 2_676
O11 V1 O1 82.86(8) . 2_676
N22 V1 O1 77.94(9) . 2_676
N19 V1 O1 80.86(9) . 2_676
O2 V1 V1 152.38(9) . 2_676
O1 V1 V1 46.69(7) . 2_676
O11 V1 V1 88.84(7) . 2_676
N22 V1 V1 82.88(7) . 2_676
N19 V1 V1 113.19(7) . 2_676
O1 V1 V1 32.45(5) 2_676 2_676
O4 V2 O3 107.52(12) . .
O4 V2 O31 101.70(10) . .
O3 V2 O31 97.73(10) . .
O4 V2 N39 97.21(11) . .
O3 V2 N39 154.41(11) . .
O31 V2 N39 83.29(10) . .
O4 V2 N42 92.63(10) . .
O3 V2 N42 93.79(10) . .
O31 V2 N42 157.92(11) . .
N39 V2 N42 78.28(10) . .
O4 V2 O3 171.18(10) . 2_565
O3 V2 O3 78.57(10) . 2_565
O31 V2 O3 83.47(9) . 2_565
N39 V2 O3 76.14(9) . 2_565
N42 V2 O3 80.43(9) . 2_565
V1 O1 V1 100.86(9) . 2_676
V2 O3 V2 101.43(10) . 2_565
C12 O11 V1 135.3(2) . .
O11 C12 C17 124.3(3) . .
O11 C12 C13 116.3(3) . .
C17 C12 C13 119.3(3) . .
O14 C13 C14 125.9(3) . .
O14 C13 C12 114.8(3) . .
C14 C13 C12 119.3(3) . .
C13 C14 C15 120.9(3) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C13 O14 C141 116.7(3) . .
O14 C141 H14A 109.5 . .
O14 C141 H14B 109.5 . .
H14A C141 H14B 109.5 . .
O14 C141 H14C 109.5 . .
H14A C141 H14C 109.5 . .
H14B C141 H14C 109.5 . .
C16 C15 C14 120.8(3) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 119.9(3) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C12 C17 C16 119.7(3) . .
C12 C17 C18 122.4(3) . .
C16 C17 C18 117.9(3) . .
N19 C18 C17 124.8(3) . .
N19 C18 H18 117.6 . .
C17 C18 H18 117.6 . .
C18 N19 C20 119.2(3) . .
C18 N19 V1 128.1(2) . .
C20 N19 V1 112.69(19) . .
N19 C20 C21 106.9(3) . .
N19 C20 H20A 110.3 . .
C21 C20 H20A 110.3 . .
N19 C20 H20B 110.3 . .
C21 C20 H20B 110.3 . .
H20A C20 H20B 108.6 . .
N22 C21 C20 108.4(3) . .
N22 C21 H21A 110.0 . .
C20 C21 H21A 110.0 . .
N22 C21 H21B 110.0 . .
C20 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
C23 N22 C21 110.9(2) . .
C23 N22 V1 116.59(19) . .
C21 N22 V1 110.84(18) . .
C23 N22 H22 105.9 . .
C21 N22 H22 105.9 . .
V1 N22 H22 105.9 . .
N22 C23 C24 112.8(3) . .
N22 C23 H23A 109.0 . .
C24 C23 H23A 109.0 . .
N22 C23 H23B 109.0 . .
C24 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
O25 C24 C23 111.1(3) . .
O25 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
O25 C24 H24B 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C24 O25 H25 109.5 . .
C32 O31 V2 130.19(18) . .
O31 C32 C37 123.7(3) . .
O31 C32 C33 117.5(3) . .
C37 C32 C33 118.6(3) . .
O34 C33 C34 125.7(3) . .
O34 C33 C32 114.1(3) . .
C34 C33 C32 120.2(3) . .
C33 C34 C35 120.3(3) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C33 O34 C341 115.9(2) . .
O34 C341 H34A 109.5 . .
O34 C341 H34B 109.5 . .
H34A C341 H34B 109.5 . .
O34 C341 H34C 109.5 . .
H34A C341 H34C 109.5 . .
H34B C341 H34C 109.5 . .
C36 C35 C34 120.1(3) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C35 C36 C37 121.0(3) . .
C35 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C36 C37 C32 119.5(3) . .
C36 C37 C38 119.0(3) . .
C32 C37 C38 120.8(3) . .
N39 C38 C37 123.8(3) . .
N39 C38 H38 118.1 . .
C37 C38 H38 118.1 . .
C38 N39 C40 119.6(3) . .
C38 N39 V2 125.9(2) . .
C40 N39 V2 114.44(19) . .
N39 C40 C41 107.1(3) . .
N39 C40 H40A 110.3 . .
C41 C40 H40A 110.3 . .
N39 C40 H40B 110.3 . .
C41 C40 H40B 110.3 . .
H40A C40 H40B 108.6 . .
N42 C41 C40 110.5(2) . .
N42 C41 H41A 109.6 . .
C40 C41 H41A 109.6 . .
N42 C41 H41B 109.6 . .
C40 C41 H41B 109.6 . .
H41A C41 H41B 108.1 . .
C41 N42 C43 107.3(2) . .
C41 N42 V2 109.73(18) . .
C43 N42 V2 118.2(2) . .
C41 N42 H42 107.0 . .
C43 N42 H42 107.0 . .
V2 N42 H42 107.0 . .
N42 C43 C44 117.0(3) . .
N42 C43 H43A 108.0 . .
C44 C43 H43A 108.0 . .
N42 C43 H43B 108.0 . .
C44 C43 H43B 108.0 . .
H43A C43 H43B 107.3 . .
O45 C44 C43 116.8(3) . .
O45 C44 H44A 108.1 . .
C43 C44 H44A 108.1 . .
O45 C44 H44B 108.1 . .
C43 C44 H44B 108.1 . .
H44A C44 H44B 107.3 . .
C44 O45 H45 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O2 1.626(2) .
V1 O1 1.675(2) .
V1 O11 1.912(2) .
V1 N22 2.158(3) .
V1 N19 2.162(3) .
V1 O1 2.272(2) 2_676
V1 V1 3.0664(11) 2_676
V2 O4 1.610(2) .
V2 O3 1.690(2) .
V2 O31 1.898(2) .
V2 N39 2.133(3) .
V2 N42 2.182(2) .
V2 O3 2.337(2) 2_565
O11 C12 1.330(4) .
C12 C17 1.388(5) .
C12 C13 1.424(5) .
C13 O14 1.358(4) .
C13 C14 1.383(4) .
C14 C15 1.384(5) .
C14 H14 0.9300 .
O14 C141 1.426(4) .
C141 H14A 0.9600 .
C141 H14B 0.9600 .
C141 H14C 0.9600 .
C15 C16 1.367(5) .
C15 H15 0.9300 .
C16 C17 1.421(4) .
C16 H16 0.9300 .
C17 C18 1.447(5) .
C18 N19 1.281(4) .
C18 H18 0.9300 .
N19 C20 1.467(4) .
C20 C21 1.508(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N22 1.493(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
N22 C23 1.486(4) .
N22 H22 0.9800 .
C23 C24 1.507(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 O25 1.416(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
O25 H25 0.8200 .
O31 C32 1.323(3) .
C32 C37 1.411(4) .
C32 C33 1.421(4) .
C33 O34 1.368(4) .
C33 C34 1.385(4) .
C34 C35 1.403(4) .
C34 H34 0.9300 .
O34 C341 1.427(3) .
C341 H34A 0.9600 .
C341 H34B 0.9600 .
C341 H34C 0.9600 .
C35 C36 1.363(4) .
C35 H35 0.9300 .
C36 C37 1.410(4) .
C36 H36 0.9300 .
C37 C38 1.442(4) .
C38 N39 1.279(4) .
C38 H38 0.9300 .
N39 C40 1.458(4) .
C40 C41 1.509(4) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 N42 1.496(4) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
N42 C43 1.496(4) .
N42 H42 0.9800 .
C43 C44 1.501(5) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 O45 1.415(4) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
O45 H45 0.8200 .
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
O25 H25 O2 0.82 2.03 2.845(3) 175.1 2_666
O45 H45 O3 0.82 1.92 2.723(3) 164.0 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339125
