#------------------------------------------------------------------------------
#$Date: 2021-01-26 07:42:09 +0200 (Tue, 26 Jan 2021) $
#$Revision: 261217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/87/2108760.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_2108760
loop_
_publ_author_name
'Wanat, Monika'
'Malinska, Maura'
'Gutmann, Matthias J.'
'Cooper, Richard I.'
'Wozniak, Krzysztof'
_publ_section_title
;
 HAR, TAAM and BODD refinements of model crystal structures using
 Cu~Kα and Mo~Kα X-ray diffraction data
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620014936
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C5 H6 N2 O2'
_chemical_formula_moiety         'C5 H6 N2 O2'
_chemical_formula_sum            'C5 H6 N2 O2'
_chemical_formula_weight         126.12
_chemical_name_common            Methyluracil
_chemical_name_systematic
;
1-Methylpyrimidine-2,4(1H,3H)-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.16430(10)
_cell_length_b                   13.1840(2)
_cell_length_c                   6.2067(2)
_cell_measurement_reflns_used    14193
_cell_measurement_temperature    123
_cell_measurement_theta_max      51.9760
_cell_measurement_theta_min      2.1750
_cell_volume                     1077.22(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0026
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    6.00   32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.0000 -132.0000  -24.6169 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   49.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951  160.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega   13.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951   57.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega   13.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951   57.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  5 omega    8.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951   37.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -35.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951  -57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega   49.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951  160.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega    8.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951   37.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  9 omega    3.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951 -127.0000 -159.0000 89

#__ type_ start__ end____ width___ exp.time_
 10 omega    4.00  104.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951   77.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
 11 omega   49.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951  160.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
 12 omega    4.00  104.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951   77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 13 omega    8.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951   37.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 14 omega    4.00  104.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951   77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
 15 omega   21.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951 -160.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
 16 omega   13.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951   57.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
 17 omega   21.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.6951 -160.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
 18 omega   69.00  158.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   76.0000   70.3378 89

#__ type_ start__ end____ width___ exp.time_
 19 omega   73.00  158.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   70.0000   55.8682 85

#__ type_ start__ end____ width___ exp.time_
 20 omega   70.00  158.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   74.0000   -9.7276 88

#__ type_ start__ end____ width___ exp.time_
 21 omega   27.00  115.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342 -111.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
 22 omega   26.00   69.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342  -30.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
 23 omega   29.00  129.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342  -77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
 24 omega   69.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   77.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
 25 omega   69.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   77.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
 26 omega   27.00  109.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342  -94.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
 27 omega   72.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   71.0000  -66.0139 86

#__ type_ start__ end____ width___ exp.time_
 28 omega   69.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   76.0000  108.8212 89

#__ type_ start__ end____ width___ exp.time_
 29 omega   77.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   61.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
 30 omega   31.00  121.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342  -61.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
 31 omega   72.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   71.0000  162.5858 86

#__ type_ start__ end____ width___ exp.time_
 32 omega   69.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   77.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
 33 omega   69.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   77.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
 34 omega   72.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   71.0000 -159.4844 86

#__ type_ start__ end____ width___ exp.time_
 35 omega   74.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   40.0000   49.1326 84

#__ type_ start__ end____ width___ exp.time_
 36 omega   69.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   77.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
 37 omega   28.00   77.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342  -45.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
 38 omega   69.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   77.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
 39 omega   69.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   77.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
 40 omega   69.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   77.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
 41 omega   77.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   61.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
 42 omega   77.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   61.0000   30.0000 81

#__ type_ start__ end____ width___ exp.time_
 43 omega   77.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   61.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
 44 omega   77.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   61.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
 45 omega   28.00  122.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342 -127.0000 -159.0000 94

#__ type_ start__ end____ width___ exp.time_
 46 omega   75.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   45.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
 47 omega   69.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   77.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
 48 omega   77.00   91.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       98.8342   61.0000   60.0000 14
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Dual four-circle diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0455760000
_diffrn_orient_matrix_UB_12      -0.0286798000
_diffrn_orient_matrix_UB_13      0.0018678000
_diffrn_orient_matrix_UB_21      -0.0287123000
_diffrn_orient_matrix_UB_22      -0.0454165000
_diffrn_orient_matrix_UB_23      0.0060742000
_diffrn_orient_matrix_UB_31      -0.0007814000
_diffrn_orient_matrix_UB_32      -0.0028671000
_diffrn_orient_matrix_UB_33      -0.1141432000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3266
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         52.155
_diffrn_reflns_theta_min         2.186
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0444
_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)+(0.0739P)²+0.0821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2580
_reflns_number_total             3266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            px5028sup1.cif
_cod_data_source_block           3Mo
_cod_database_code               2108760
_publcif_datablock.id            {7d115f4e-0e1c-418f-bb17-17e4bb266278}
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         C5H6N2O2
_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.
;
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H1), C3(H2), C4(H3)
;
_olex2_date_sample_data_collection 2018-04-10
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, 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
O2 O 0.63523(3) 0.51908(3) 0.500000 0.01549(8) Uani 1 2 d S T P . .
O1 O 0.45422(3) 0.22546(3) 0.500000 0.01730(8) Uani 1 2 d S T P . .
N2 N 0.54722(3) 0.37095(3) 0.500000 0.01268(7) Uani 1 2 d S T P . .
H1 H 0.491917 0.405672 0.500000 0.015 Uiso 1 2 calc RS T P . .
N1 N 0.62703(3) 0.21344(3) 0.500000 0.01261(7) Uani 1 2 d S T P . .
C1 C 0.53733(3) 0.26711(4) 0.500000 0.01209(7) Uani 1 2 d S T P . .
C3 C 0.72746(3) 0.36378(4) 0.500000 0.01317(8) Uani 1 2 d S T P . .
H2 H 0.791239 0.394113 0.500000 0.016 Uiso 1 2 calc RS T P . .
C4 C 0.71868(3) 0.26175(3) 0.500000 0.01227(7) Uani 1 2 d S T P . .
H3 H 0.777566 0.222777 0.500000 0.015 Uiso 1 2 calc RS T P . .
C2 C 0.63704(3) 0.42505(3) 0.500000 0.01164(7) Uani 1 2 d S T P . .
C5 C 0.62029(4) 0.10342(4) 0.500000 0.02022(11) Uani 1 2 d S T P . .
H4 H 0.6883(10) 0.0828(10) 0.500000 0.020(3) Uiso 1 2 d S T P . .
H5 H 0.5862(7) 0.0807(7) 0.6241(16) 0.028(2) 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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 -18 1 0.0984 -6.0014 -17.9912 1.0042 0.2443 0.9955 -0.0583
14 12 0 0.0788 13.9975 11.9896 -0.0041 0.2941 -0.9465 -0.0448
6 18 0 0.0803 6.0018 17.9911 -0.0040 -0.2425 -0.9894 -0.0558
0 1 -9 0.2027 -0.0030 1.0001 -9.0011 -0.0456 -0.1000 1.0245
0 -1 -9 0.2016 -0.0035 -0.9992 -9.0007 0.0117 -0.0092 1.0302
12 -5 -6 0.1858 11.9923 -5.0033 -6.0013 0.6788 -0.1535 0.6900
-1 1 9 0.1936 -0.9961 0.9996 9.0009 -0.0573 0.0379 -1.0295
-18 6 0 0.0639 -17.9920 6.0060 0.0014 -0.9923 0.2438 -0.0033
-2 -7 -8 0.1867 -2.0037 -6.9963 -7.9993 0.0944 0.3267 0.9347
16 9 0 0.0756 15.9961 8.9898 -0.0038 0.4712 -0.8676 -0.0378
-6 -18 -1 0.1161 -6.0022 -17.9911 -0.9961 0.2406 0.9834 0.1700
11 -15 0 0.1492 10.9926 -14.9998 0.0012 0.9312 0.3656 0.0343
-11 15 0 0.0787 -10.9926 14.9998 -0.0012 -0.9312 -0.3656 -0.0343
-14 -12 0 0.0559 -13.9975 -11.9896 0.0041 -0.2941 0.9465 0.0448
18 4 0 0.0902 17.9942 3.9906 -0.0032 0.7057 -0.6979 -0.0251
-7 -15 -4 0.1405 -7.0022 -14.9915 -3.9968 0.1034 0.8576 0.5047
18 -2 -1 0.1166 17.9925 -2.0073 -1.0022 0.8757 -0.4315 0.1061
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
C1 N2 H1 116.7 . . ?
C1 N2 C2 126.53(4) . . ?
C2 N2 H1 116.7 . . ?
C1 N1 C5 117.43(4) . . ?
C4 N1 C1 121.24(4) . . ?
C4 N1 C5 121.33(4) . . ?
O1 C1 N2 122.08(4) . . ?
O1 C1 N1 122.42(4) . . ?
N2 C1 N1 115.50(4) . . ?
C4 C3 H2 120.4 . . ?
C4 C3 C2 119.25(4) . . ?
C2 C3 H2 120.4 . . ?
N1 C4 H3 118.6 . . ?
C3 C4 N1 122.74(4) . . ?
C3 C4 H3 118.6 . . ?
O2 C2 N2 120.01(4) . . ?
O2 C2 C3 125.26(4) . . ?
N2 C2 C3 114.74(4) . . ?
N1 C5 H4 103.4(8) . . ?
N1 C5 H5 110.3(6) . . ?
H4 C5 H5 111.4(7) . . ?
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
O2 C2 1.2399(6) . ?
O1 C1 1.2242(6) . ?
N2 H1 0.8600 . ?
N2 C1 1.3752(6) . ?
N2 C2 1.3809(6) . ?
N1 C1 1.3765(6) . ?
N1 C4 1.3643(6) . ?
N1 C5 1.4533(6) . ?
C3 H2 0.9300 . ?
C3 C4 1.3501(7) . ?
C3 C2 1.4385(6) . ?
C4 H3 0.9300 . ?
C5 H4 0.935(13) . ?
C5 H5 0.940(10) . ?

_cod_database_fobs_code 2108760
