#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/85/2108511.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_2108511
loop_
_publ_author_name
'Kalaiarasi, Chinnasamy'
'Christy, George'
'Gonnade, Rajesh G.'
'Hathwar, Venkatesha R.'
'Kumaradhas, Poomani'
_publ_section_title
;
 Experimental and theoretical charge density, intermolecular interactions
 and electrostatic properties of metronidazole
;
_journal_coeditor_code           PX5015SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619011272
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C6  H9  N3  O3'
_chemical_formula_sum            'C6 H9 N3 O3'
_chemical_formula_weight         171.16
_chemical_name_systematic        Metronidazole
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-04-27
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
?

2019-09-06 # Formatted by IUCr publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.87850(10)
_cell_length_b                   8.63960(10)
_cell_length_c                   12.8573(2)
_cell_measurement_reflns_used    8459
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      51.42
_cell_measurement_theta_min      2.84
_cell_measurement_wavelength     0.71073
_cell_volume                     761.875(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XD2006   (Volkov et al, 2006)'
_computing_publication_material  'XD2006   (Volkov et al, 2006)'
_computing_structure_refinement  'XD2006   (Volkov et al, 2006)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8459
_diffrn_reflns_theta_full        51.42
_diffrn_reflns_theta_max         51.42
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS(BRUKER, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         8459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0528P)²+0.0396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                7409
_reflns_number_total             8459
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {ad13b94c-678a-454c-be6d-ff8382e04849}
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            px5015sup1.cif
_cod_data_source_block           I
_cod_database_code               2108511
_cod_database_fobs_code          2108511
_publcif_funding_html
;<span class="funder"><span class="fundref-name" 
data-id="">University Grants Commission- Rajiv Gandhi
National Senior Research Fellowship</span><span 
class="fundref-subname" data-id=""></span><span 
class="fundref-grant"></span>.</span>
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
O(1) N(3) Z O(1) O(2) Y
O(2) N(3) Z O(2) O(1) Y
O(3) H(3) Z O(3) C(6) Y
N(1) C(1) Z N(1) C(2) Y
N(2) C(1) Z N(2) C(3) Y
N(3) O(2) Z N(3) O(1) Y
C(1) N(1) Z C(1) N(2) Y
C(2) H(2) Z C(2) N(1) Y
C(3) C(2) Z C(3) N(2) Y
C(4) H(4C) Z C(4) H(4A) Y
C(5) H(5A) Z C(5) H(5B) Y
C(6) H(6B) Z C(6) H(6A) Y
H(2) C(2) Z H(2) N(1) Y
H(3) O(3) Z H(3) C(6) Y
H(4A) C(4) Z H(4A) H(4C) Y
H(4B) C(4) Z H(4B) H(4C) Y
H(4C) C(4) Z H(4C) H(4A) Y
H(5A) C(5) Z H(5A) H(5B) Y
H(5B) C(5) Z H(5B) H(5A) Y
H(6A) C(6) Z H(6A) H(6B) Y
H(6B) C(6) Z H(6B) H(6A) Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
O(1) 6.2315 0 -0.022(6) 0.004(6) -0.078(5) -0.074(6) 0.004(6) 0.010(6) -0.112(6)
-0.003(6) 0.035(5) 0.001(5) 0.014(5) 0.025(5) 0.017(5) -0.041(5) 0.015(5) 0 0 0
0 0 0 0 0 0 0.990428 1.026368 1.026368 1.026368 1.026368 1.026368 2 4.466 2
4.466 2 4.466 3 4.466 4 4.466
O(2) 6.2497 0 0.018(6) -0.029(5) -0.086(6) -0.076(6) 0.015(7) -0.005(5)
-0.120(6) -0.009(6) 0.033(5) -0.003(5) 0.013(4) 0.026(5) -0.014(5) 0.026(5)
0.003(5) 0 0 0 0 0 0 0 0 0 0.990428 1.026368 1.026368 1.026368 1.026368 1.026368
2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(3) 6.4557 0 0.025(5) -0.059(5) -0.027(5) -0.000(5) 0.012(5) 0.037(5) 0.059(5)
0.017(6) 0.067(4) 0.019(4) -0.012(4) 0.045(4) 0.014(4) 0.036(4) -0.026(4) 0 0 0
0 0 0 0 0 0 0.979927 0.991488 0.991488 0.991488 0.991488 0.991488 2 4.466 2
4.466 2 4.466 3 4.466 4 4.466
N(1) 5.137 0 0.024(6) -0.070(6) -0.053(6) 0.036(6) 0.020(5) 0.070(6) -0.100(6)
0.008(5) 0.122(6) 0.008(5) -0.033(6) 0.067(5) 0.005(5) -0.012(5) -0.037(5) 0 0 0
0 0 0 0 0 0 0.995452 0.937174 0.937174 0.937174 0.937174 0.937174 2 3.83936 2
3.83936 2 3.83936 3 3.83936 4 3.83936
N(2) 5.2004 0 -0.008(7) -0.029(7) 0.010(7) 0.022(7) 0.005(6) 0.062(6) -0.028(6)
0.012(6) 0.202(7) 0.019(6) -0.075(7) 0.175(6) -0.019(6) -0.011(6) -0.012(6) 0 0
0 0 0 0 0 0 0 0.993534 0.838165 0.838165 0.838165 0.838165 0.838165 2 3.83936 2
3.83936 2 3.83936 3 3.83936 4 3.83936
N(3) 4.9867 0 -0.010(7) -0.001(8) -0.007(7) 0.144(7) 0.012(6) -0.047(7)
-0.171(6) 0.004(6) 0.319(8) 0.011(7) 0.043(8) 0.238(7) -0.003(7) -0.011(7)
0.014(7) 0 0 0 0 0 0 0 0 0 0.993293 0.802396 0.802396 0.802396 0.802396 0.802396
2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
C(1) 3.8557 0 0.003(7) -0.001(8) 0.041(8) 0.130(8) 0.017(6) 0.064(7) -0.124(7)
-0.007(6) 0.276(8) 0.008(8) -0.058(8) 0.200(7) -0.015(8) 0.008(7) -0.010(7) 0 0
0 0 0 0 0 0 0 1.017989 0.943415 0.943415 0.943415 0.943415 0.943415 2 3.1762 2
3.1762 2 3.1762 3 3.1762 4 3.1762
C(2) 3.9417 0 -0.013(8) 0.012(9) -0.045(10) 0.149(8) -0.008(7) 0.003(8)
-0.170(8) 0.009(7) 0.305(9) -0.024(8) 0.001(9) 0.222(8) 0.007(9) -0.023(9)
-0.028(9) 0 0 0 0 0 0 0 0 0 1.021592 0.864667 0.864667 0.864667 0.864667
0.864667 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(3) 3.9755 0 0.004(7) 0.034(7) 0.121(8) 0.091(7) 0.002(6) -0.023(7) -0.028(6)
0.016(6) 0.213(7) 0.003(7) -0.107(8) 0.195(7) -0.021(7) 0.002(7) -0.043(7) 0 0 0
0 0 0 0 0 0 1.010668 0.963486 0.963486 0.963486 0.963486 0.963486 2 3.1762 2
3.1762 2 3.1762 3 3.1762 4 3.1762
C(4) 4.0851 0 0.025(11) 0.105(13) -0.015(12) -0.009(10) -0.040(9) -0.046(10)
-0.049(10) -0.011(9) 0.290(12) -0.035(10) -0.027(12) -0.089(11) -0.159(11)
-0.006(10) -0.254(11) 0 0 0 0 0 0 0 0 0 1.006133 0.784016 0.784016 0.784016
0.784016 0.784016 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(5) 3.9099 0 -0.136(8) 0.045(8) 0.039(7) 0.024(7) 0.071(6) -0.036(6) -0.072(7)
0.078(7) 0.248(8) -0.017(7) -0.026(7) -0.039(7) -0.017(7) 0.004(7) -0.240(7) 0 0
0 0 0 0 0 0 0 1.021614 0.953577 0.953577 0.953577 0.953577 0.953577 2 3.1762 2
3.1762 2 3.1762 3 3.1762 4 3.1762
C(6) 3.9952 0 -0.001(9) 0.067(9) 0.034(11) 0.048(8) 0.019(8) -0.052(8) -0.035(8)
0.026(7) 0.311(10) -0.034(9) -0.028(9) -0.023(9) 0.050(9) 0.010(9) -0.269(8) 0 0
0 0 0 0 0 0 0 1.011152 0.852409 0.852409 0.852409 0.852409 0.852409 2 3.1762 2
3.1762 2 3.1762 3 3.1762 4 3.1762
H(2) 0.8429 0 0 0 0.208(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(3) 0.8011 0 0 0 0.184(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(4A) 0.7913 0 0 0 0.092(10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(4B) 0.9791 0 0 0 0.175(10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(4C) 0.9002 0 0 0 0.175(10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(5A) 0.9515 0 0 0 0.161(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(5B) 0.8525 0 0 0 0.149(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(6A) 0.922 0 0 0 0.156(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(6B) 0.9353 0 0 0 0.172(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 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_symmetry_multiplicity
_atom_site_calc_flag
H2 H 0.6492(12) 1.0277(10) -0.1413(6) 0.0239(18) Uiso 1 1 d
H6B H 0.6859(11) 1.0814(9) 0.2521(6) 0.0191(16) Uiso 1 1 d
H5B H 0.9873(11) 0.9821(9) 0.1992(6) 0.0182(15) Uiso 1 1 d
H6A H 0.7972(12) 0.9788(10) 0.3440(6) 0.0232(17) Uiso 1 1 d
H5A H 0.9154(12) 0.8111(10) 0.2128(6) 0.0227(17) Uiso 1 1 d
H3 H 0.5741(16) 0.8141(12) 0.3256(8) 0.038(2) Uiso 1 1 d
H4C H 0.6413(14) 0.6220(11) 0.1413(8) 0.033(2) Uiso 1 1 d
H4B H 0.6552(14) 0.5590(11) 0.0279(7) 0.035(2) Uiso 1 1 d
H4A H 0.8431(15) 0.5977(11) 0.1042(8) 0.038(2) Uiso 1 1 d
N2 N 0.78921(3) 0.91339(2) 0.087093(16) 0.01057(3) Uani 1 1 d
O3 O 0.55999(3) 0.87979(3) 0.269883(17) 0.01618(4) Uani 1 1 d
N3 N 0.82263(3) 1.18946(3) 0.034447(19) 0.01301(3) Uani 1 1 d
N1 N 0.65237(4) 0.81923(3) -0.062631(18) 0.01320(3) Uani 1 1 d
C1 C 0.71659(4) 0.78600(3) 0.035743(19) 0.01188(4) Uani 1 1 d
C2 C 0.68468(4) 0.97335(3) -0.076302(19) 0.01226(4) Uani 1 1 d
C3 C 0.76877(3) 1.03302(3) 0.015313(18) 0.01066(3) Uani 1 1 d
C5 C 0.87269(4) 0.91562(3) 0.19572(2) 0.01350(4) Uani 1 1 d
C6 C 0.72842(5) 0.97458(3) 0.27091(2) 0.01492(4) Uani 1 1 d
O1 O 0.80240(5) 1.27862(3) -0.04044(2) 0.02093(5) Uani 1 1 d
O2 O 0.88617(5) 1.22880(3) 0.12263(2) 0.02124(5) Uani 1 1 d
C4 C 0.71365(5) 0.62878(3) 0.08221(3) 0.01834(5) Uani 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 0 '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 0.006 '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
C1 N2 C3 105.40(2)
C1 N2 C5 125.11(2)
C3 N2 C5 129.49(2)
C6 O3 H3 108.3(7)
O2 N3 O1 123.90(3)
O2 N3 C3 119.51(2)
O1 N3 C3 116.59(2)
C1 N1 C2 106.61(2)
N1 C1 N2 111.60(2)
N1 C1 C4 124.24(2)
N2 C1 C4 124.14(2)
N1 C2 C3 108.56(2)
N1 C2 H2 123.3(5)
C3 C2 H2 128.1(5)
C2 C3 N2 107.83(2)
C2 C3 N3 126.47(2)
N2 C3 N3 125.69(2)
N2 C5 C6 112.39(2)
N2 C5 H5B 107.9(5)
C6 C5 H5B 109.7(4)
N2 C5 H5A 107.1(5)
C6 C5 H5A 111.6(5)
H5B C5 H5A 108.0(7)
O3 C6 C5 111.82(2)
O3 C6 H6B 108.0(4)
C5 C6 H6B 110.5(4)
O3 C6 H6A 110.5(5)
C5 C6 H6A 108.5(4)
H6B C6 H6A 107.4(7)
C1 C4 H4C 114.0(6)
C1 C4 H4B 107.0(6)
H4C C4 H4B 108.7(8)
C1 C4 H4A 109.7(6)
H4C C4 H4A 106.4(8)
H4B C4 H4A 111.1(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N2 C1 1.3589(3)
N2 C3 1.3857(3)
N2 C5 1.4694(3)
O3 C6 1.4180(4)
O3 H3 0.913(10)
N3 O2 1.2316(3)
N3 O1 1.2327(3)
N3 C3 1.4180(3)
N1 C1 1.3389(3)
N1 C2 1.3635(4)
C1 C4 1.4846(4)
C2 C3 1.3728(3)
C2 H2 0.974(8)
C5 C6 1.5246(4)
C5 H5B 0.974(8)
C5 H5A 0.970(8)
C6 H6B 0.992(8)
C6 H6A 1.020(8)
C4 H4C 0.941(9)
C4 H4B 0.985(10)
C4 H4A 0.952(11)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C2 N1 C1 N2 0.24(3)
C2 N1 C1 C4 -178.28(3)
C3 N2 C1 N1 -0.18(3)
C5 N2 C1 N1 -179.37(2)
C3 N2 C1 C4 178.34(3)
C5 N2 C1 C4 -0.85(4)
C1 N1 C2 C3 -0.20(3)
N1 C2 C3 N2 0.09(3)
N1 C2 C3 N3 -178.93(2)
C1 N2 C3 C2 0.05(3)
C5 N2 C3 C2 179.19(2)
C1 N2 C3 N3 179.08(2)
C5 N2 C3 N3 -1.78(4)
O2 N3 C3 C2 175.59(3)
O1 N3 C3 C2 -4.59(4)
O2 N3 C3 N2 -3.26(4)
O1 N3 C3 N2 176.56(3)
C1 N2 C5 C6 -99.64(3)
C3 N2 C5 C6 81.37(3)
N2 C5 C6 O3 60.85(3)
loop_
_publcif_info_cif.paper_type
CB
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{ad13b94c-678a-454c-be6d-ff8382e04849} y y y
loop_
_publcif_info_exptl_table_extra_item
F000
sin_theta_over_lambda_max
Restraints
loop_
_publcif_info_exptl_table_header_item
Datablock_name
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{ad13b94c-678a-454c-be6d-ff8382e04849} '_publcif_info_datablock.publ_exptl'
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 4173
