#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/73/7227374.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_7227374
loop_
_publ_author_name
'Suresh, Kuthuru'
'Khandavilli, U. B. Rao'
'Gunnam, Anilkumar'
'Nangia, Ashwini'
_publ_section_title
;
 Polymorphism, isostructurality and physicochemical properties of
 glibenclamide salts
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              918
_journal_paper_doi               10.1039/C6CE02295B
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C23 H27 Cl K N3 O5 S'
_chemical_formula_sum            'C23 H27 Cl K N3 O5 S'
_chemical_formula_weight         532.08
_chemical_melting_point          523
_chemical_name_common            'Glibenclamide-potassium salt'
_chemical_name_systematic
; 
 5-chloro-N-(4-[N-(cyclohexylcarbamoyl)sulfamoyl]phenethyl)-2-methoxybenzamide-potassium 
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-01 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.819(4)
_cell_length_b                   6.2006(9)
_cell_length_c                   21.636(5)
_cell_measurement_reflns_used    2479
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.8948
_cell_measurement_theta_min      2.8199
_cell_volume                     2503.4(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9605
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.211
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_correction_T_min  0.8573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_preparation       ', Pharmaceutical'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0832
_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)+(0.1428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2515
_reflns_number_total             5104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02295b2.cif
_cod_data_source_block           GBA-K-Form-I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '523K' was changed to '523' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227370--7227375.cif.
;
_cod_original_cell_volume        2503.3(9)
_cod_database_code               7227374
_shelx_shelxl_version_number     2014/7
_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   0.857
_shelx_estimated_absorpt_t_max   0.949
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
S1 S 0.06792(7) 0.8151(2) 0.10605(6) 0.0379(4) Uani 1 1 d . .
K1 K -0.10668(8) 0.6662(2) -0.03667(8) 0.0670(5) Uani 1 1 d . .
Cl1 Cl 0.42196(15) -0.3238(4) 0.45795(14) 0.1279(11) Uani 1 1 d . .
O3 O 0.01595(18) 0.6510(6) 0.07369(17) 0.0482(10) Uani 1 1 d . .
O1 O 0.2186(2) 0.1697(6) 0.48116(18) 0.0472(9) Uani 1 1 d . .
O4 O 0.0456(2) 1.0360(6) 0.0890(2) 0.0529(10) Uani 1 1 d . .
C13 C 0.0812(2) 0.7884(7) 0.1911(2) 0.0313(11) Uani 1 1 d . .
C16 C 0.2005(3) 0.8735(9) 0.1192(3) 0.0411(13) Uani 1 1 d . .
C7 C 0.2335(3) 0.2691(9) 0.4384(3) 0.0409(13) Uani 1 1 d . .
C3 C 0.2872(3) 0.1783(8) 0.4086(3) 0.0379(12) Uani 1 1 d . .
O5 O 0.20467(19) 1.0533(6) 0.1440(2) 0.0557(11) Uani 1 1 d . .
C12 C 0.0628(3) 0.5978(8) 0.2143(2) 0.0386(12) Uani 1 1 d . .
H12 H 0.0440 0.4834 0.1859 0.046 Uiso 1 1 calc R U
N2 N 0.1394(2) 0.7462(7) 0.0947(2) 0.0396(10) Uani 1 1 d . .
N3 N 0.2585(2) 0.7745(7) 0.1122(3) 0.0529(13) Uani 1 1 d . .
H3A H 0.2523 0.6562 0.0902 0.063 Uiso 1 1 calc R U
C15 C 0.1187(3) 0.9353(9) 0.2992(3) 0.0500(14) Uani 1 1 d . .
H15 H 0.1383 1.0497 0.3273 0.060 Uiso 1 1 calc R U
O2 O 0.2552(2) 0.4151(7) 0.3176(2) 0.0687(12) Uani 1 1 d . .
C10 C 0.1010(3) 0.7482(9) 0.3247(3) 0.0431(13) Uani 1 1 d . .
N1 N 0.2013(3) 0.4523(9) 0.4137(2) 0.0564(14) Uani 1 1 d . .
C4 C 0.2954(3) 0.2464(9) 0.3499(3) 0.0477(14) Uani 1 1 d . .
C11 C 0.0727(3) 0.5796(9) 0.2812(3) 0.0483(14) Uani 1 1 d . .
H11 H 0.0602 0.4516 0.2970 0.058 Uiso 1 1 calc R U
C14 C 0.1081(3) 0.9571(8) 0.2331(3) 0.0435(13) Uani 1 1 d . .
H14 H 0.1192 1.0865 0.2171 0.052 Uiso 1 1 calc R U
C2 C 0.3262(3) 0.0063(10) 0.4408(3) 0.0544(15) Uani 1 1 d . .
H2 H 0.3210 -0.0406 0.4798 0.065 Uiso 1 1 calc R U
C18 C 0.3839(3) 0.6771(9) 0.1549(3) 0.0551(16) Uani 1 1 d . .
H18A H 0.3803 0.6025 0.1145 0.066 Uiso 1 1 calc R U
H18B H 0.3727 0.5747 0.1840 0.066 Uiso 1 1 calc R U
C8 C 0.1367(4) 0.5365(11) 0.4287(3) 0.072(2) Uani 1 1 d . .
H8A H 0.0986 0.4302 0.4150 0.087 Uiso 1 1 calc R U
H8B H 0.1495 0.5554 0.4758 0.087 Uiso 1 1 calc R U
C17 C 0.3305(3) 0.8592(9) 0.1400(3) 0.0445(13) Uani 1 1 d . .
H17 H 0.3343 0.9294 0.1816 0.053 Uiso 1 1 calc R U
C22 C 0.3487(3) 1.0262(9) 0.0964(3) 0.0559(16) Uani 1 1 d . .
H22A H 0.3444 0.9608 0.0546 0.067 Uiso 1 1 calc R U
H22B H 0.3145 1.1439 0.0882 0.067 Uiso 1 1 calc R U
C9 C 0.1110(3) 0.7345(11) 0.3972(3) 0.0625(17) Uani 1 1 d . .
H9B H 0.1440 0.8473 0.4198 0.075 Uiso 1 1 calc R U
H9A H 0.0653 0.7651 0.4026 0.075 Uiso 1 1 calc R U
C5 C 0.3427(3) 0.1385(10) 0.3262(3) 0.0629(18) Uani 1 1 d . .
H5 H 0.3481 0.1827 0.2871 0.076 Uiso 1 1 calc R U
C19 C 0.4609(3) 0.7610(11) 0.1874(3) 0.0638(17) Uani 1 1 d . .
H19B H 0.4657 0.8237 0.2298 0.077 Uiso 1 1 calc R U
H19A H 0.4943 0.6416 0.1947 0.077 Uiso 1 1 calc R U
C23 C 0.2595(4) 0.4889(11) 0.2558(3) 0.0720(19) Uani 1 1 d . .
H23A H 0.2483 0.3720 0.2249 0.108 Uiso 1 1 calc R U
H23C H 0.3072 0.5396 0.2622 0.108 Uiso 1 1 calc R U
H23B H 0.2260 0.6042 0.2392 0.108 Uiso 1 1 calc R U
C20 C 0.4792(3) 0.9294(11) 0.1447(4) 0.0691(19) Uani 1 1 d . .
H20A H 0.4804 0.8622 0.1046 0.083 Uiso 1 1 calc R U
H20B H 0.5265 0.9878 0.1677 0.083 Uiso 1 1 calc R U
C6 C 0.3818(4) -0.0339(11) 0.3601(4) 0.074(2) Uani 1 1 d . .
H6 H 0.4139 -0.1047 0.3441 0.089 Uiso 1 1 calc R U
C1 C 0.3735(3) -0.1000(11) 0.4164(4) 0.0680(19) Uani 1 1 d . .
C21 C 0.4236(3) 1.1144(10) 0.1275(4) 0.070(2) Uani 1 1 d . .
H21B H 0.4266 1.1932 0.1671 0.084 Uiso 1 1 calc R U
H21A H 0.4343 1.2137 0.0974 0.084 Uiso 1 1 calc R U
H1A H 0.237(2) 0.536(7) 0.419(2) 0.020(13) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
K K 0.2009 0.2494 '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
O4 S1 O3 115.8(2) . .
O4 S1 N2 115.5(2) . .
O3 S1 N2 105.3(2) . .
O4 S1 C13 106.1(2) . .
O3 S1 C13 105.5(2) . .
N2 S1 C13 108.0(2) . .
O4 S1 K1 141.34(17) . 3_565
O3 S1 K1 54.79(15) . 3_565
N2 S1 K1 50.99(15) . 3_565
C13 S1 K1 112.52(16) . 3_565
O4 S1 K1 33.92(15) . 3_575
O3 S1 K1 128.25(16) . 3_575
N2 S1 K1 81.60(16) . 3_575
C13 S1 K1 121.18(16) . 3_575
K1 S1 K1 116.87(5) 3_565 3_575
O4 K1 O3 89.88(12) 3_575 .
O4 K1 N2 120.52(13) 3_575 3_565
O3 K1 N2 110.79(13) . 3_565
O4 K1 O1 134.64(12) 3_575 2
O3 K1 O1 102.55(12) . 2
N2 K1 O1 95.70(11) 3_565 2
O4 K1 O3 86.61(11) 3_575 3_565
O3 K1 O3 76.93(12) . 3_565
N2 K1 O3 49.17(11) 3_565 3_565
O1 K1 O3 138.55(11) 2 3_565
O4 K1 O5 62.65(11) 3_575 3_575
O3 K1 O5 146.04(11) . 3_575
N2 K1 O5 100.78(12) 3_565 3_575
O1 K1 O5 85.98(11) 2 3_575
O3 K1 O5 117.84(11) 3_565 3_575
O4 K1 C8 91.89(14) 3_575 2
O3 K1 C8 75.07(16) . 2
N2 K1 C8 146.40(13) 3_565 2
O1 K1 C8 51.52(13) 2 2
O3 K1 C8 151.96(16) 3_565 2
O5 K1 C8 85.69(15) 3_575 2
O4 K1 S1 102.11(10) 3_575 3_565
O3 K1 S1 94.81(9) . 3_565
N2 K1 S1 25.68(8) 3_565 3_565
O1 K1 S1 119.67(8) 2 3_565
O3 K1 S1 23.65(7) 3_565 3_565
O5 K1 S1 109.53(9) 3_575 3_565
C8 K1 S1 162.80(12) 2 3_565
O4 K1 S1 17.68(8) 3_575 3_575
O3 K1 S1 97.81(9) . 3_575
N2 K1 S1 130.36(10) 3_565 3_575
O1 K1 S1 117.15(8) 2 3_575
O3 K1 S1 103.77(8) 3_565 3_575
O5 K1 S1 50.39(7) 3_575 3_575
C8 K1 S1 78.80(11) 2 3_575
S1 K1 S1 116.87(5) 3_565 3_575
O4 K1 K1 87.70(9) 3_575 3_565
O3 K1 K1 39.86(8) . 3_565
N2 K1 K1 77.84(9) 3_565 3_565
O1 K1 K1 128.88(10) 2 3_565
O3 K1 K1 37.07(7) 3_565 3_565
O5 K1 K1 145.14(9) 3_575 3_565
C8 K1 K1 114.92(14) 2 3_565
S1 K1 K1 56.58(4) 3_565 3_565
S1 K1 K1 103.93(5) 3_575 3_565
S1 O3 K1 131.7(2) . .
S1 O3 K1 101.56(18) . 3_565
K1 O3 K1 103.07(12) . 3_565
C7 O1 K1 137.6(3) . 2_545
S1 O4 K1 128.4(2) . 3_575
C14 C13 C12 120.3(5) . .
C14 C13 S1 120.3(4) . .
C12 C13 S1 119.4(4) . .
O5 C16 N3 121.6(5) . .
O5 C16 N2 127.1(5) . .
N3 C16 N2 111.3(5) . .
O1 C7 N1 121.9(5) . .
O1 C7 C3 120.8(5) . .
N1 C7 C3 117.2(5) . .
C2 C3 C4 118.7(5) . .
C2 C3 C7 115.4(5) . .
C4 C3 C7 125.7(5) . .
C16 O5 K1 104.8(3) . 3_575
C13 C12 C11 118.9(5) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C16 N2 S1 120.0(3) . .
C16 N2 K1 136.2(3) . 3_565
S1 N2 K1 103.33(19) . 3_565
C16 N3 C17 122.9(5) . .
C16 N3 H3A 118.5 . .
C17 N3 H3A 118.5 . .
C14 C15 C10 121.8(5) . .
C14 C15 H15 119.1 . .
C10 C15 H15 119.1 . .
C4 O2 C23 120.9(4) . .
C15 C10 C11 117.3(5) . .
C15 C10 C9 119.9(5) . .
C11 C10 C9 122.7(5) . .
C7 N1 C8 122.5(5) . .
C7 N1 H1A 102(3) . .
C8 N1 H1A 119(3) . .
O2 C4 C5 122.4(5) . .
O2 C4 C3 118.2(5) . .
C5 C4 C3 119.4(5) . .
C10 C11 C12 121.6(5) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C13 C14 C15 120.1(5) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C3 C2 C1 121.2(5) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C17 C18 C19 111.2(5) . .
C17 C18 H18A 109.4 . .
C19 C18 H18A 109.4 . .
C17 C18 H18B 109.4 . .
C19 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C9 C8 N1 112.9(5) . .
C9 C8 K1 141.7(4) . 2_545
N1 C8 K1 105.4(4) . 2_545
C9 C8 H8A 109.0 . .
N1 C8 H8A 109.0 . .
K1 C8 H8A 57.6 2_545 .
C9 C8 H8B 109.0 . .
N1 C8 H8B 109.0 . .
K1 C8 H8B 54.3 2_545 .
H8A C8 H8B 107.8 . .
N3 C17 C18 109.9(4) . .
N3 C17 C22 113.3(5) . .
C18 C17 C22 110.3(4) . .
N3 C17 H17 107.7 . .
C18 C17 H17 107.7 . .
C22 C17 H17 107.7 . .
C21 C22 C17 111.9(5) . .
C21 C22 H22A 109.2 . .
C17 C22 H22A 109.2 . .
C21 C22 H22B 109.2 . .
C17 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C8 C9 C10 116.6(5) . .
C8 C9 H9B 108.1 . .
C10 C9 H9B 108.1 . .
C8 C9 H9A 108.1 . .
C10 C9 H9A 108.1 . .
H9B C9 H9A 107.3 . .
C6 C5 C4 120.6(6) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C20 C19 C18 111.0(5) . .
C20 C19 H19B 109.4 . .
C18 C19 H19B 109.4 . .
C20 C19 H19A 109.4 . .
C18 C19 H19A 109.4 . .
H19B C19 H19A 108.0 . .
O2 C23 H23A 109.5 . .
O2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
O2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
H23C C23 H23B 109.5 . .
C19 C20 C21 111.0(5) . .
C19 C20 H20A 109.4 . .
C21 C20 H20A 109.4 . .
C19 C20 H20B 109.4 . .
C21 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C1 C6 C5 120.0(6) . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C1 C2 120.2(6) . .
C6 C1 Cl1 119.5(5) . .
C2 C1 Cl1 120.3(5) . .
C22 C21 C20 110.7(5) . .
C22 C21 H21B 109.5 . .
C20 C21 H21B 109.5 . .
C22 C21 H21A 109.5 . .
C20 C21 H21A 109.5 . .
H21B C21 H21A 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O4 1.448(4) .
S1 O3 1.450(4) .
S1 N2 1.576(4) .
S1 C13 1.778(5) .
S1 K1 3.540(2) 3_565
S1 K1 3.737(2) 3_575
K1 O4 2.660(4) 3_575
K1 O3 2.776(4) .
K1 N2 2.826(4) 3_565
K1 O1 2.855(4) 2
K1 O3 2.952(4) 3_565
K1 O5 3.025(4) 3_575
K1 C8 3.466(7) 2
K1 S1 3.540(2) 3_565
K1 S1 3.737(2) 3_575
K1 K1 4.486(3) 3_565
Cl1 C1 1.753(7) .
O3 K1 2.952(4) 3_565
O1 C7 1.228(6) .
O1 K1 2.855(4) 2_545
O4 K1 2.660(4) 3_575
C13 C14 1.370(7) .
C13 C12 1.380(6) .
C16 O5 1.228(6) .
C16 N3 1.356(6) .
C16 N2 1.391(7) .
C7 N1 1.324(7) .
C7 C3 1.527(7) .
C3 C2 1.363(7) .
C3 C4 1.398(7) .
O5 K1 3.025(4) 3_575
C12 C11 1.397(7) .
C12 H12 0.9300 .
N2 K1 2.826(4) 3_565
N3 C17 1.446(7) .
N3 H3A 0.8600 .
C15 C14 1.379(7) .
C15 C10 1.380(8) .
C15 H15 0.9300 .
O2 C4 1.358(7) .
O2 C23 1.441(7) .
C10 C11 1.392(8) .
C10 C9 1.516(8) .
N1 C8 1.515(8) .
N1 H1A 0.85(4) .
C4 C5 1.382(8) .
C11 H11 0.9300 .
C14 H14 0.9300 .
C2 C1 1.387(8) .
C2 H2 0.9300 .
C18 C17 1.506(7) .
C18 C19 1.541(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C8 C9 1.413(9) .
C8 K1 3.466(7) 2_545
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C17 C22 1.523(8) .
C17 H17 0.9800 .
C22 C21 1.511(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C9 H9B 0.9700 .
C9 H9A 0.9700 .
C5 C6 1.378(8) .
C5 H5 0.9300 .
C19 C20 1.517(9) .
C19 H19B 0.9700 .
C19 H19A 0.9700 .
C23 H23A 0.9600 .
C23 H23C 0.9600 .
C23 H23B 0.9600 .
C20 C21 1.547(9) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C6 C1 1.347(9) .
C6 H6 0.9300 .
C21 H21B 0.9700 .
C21 H21A 0.9700 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203117
