#------------------------------------------------------------------------------
#$Date: 2021-01-26 07:42:09 +0200 (Tue, 26 Jan 2021) $
#$Revision: 261217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/87/2108759.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_2108759
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             2018-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-12-02 # Formatted by IUCr publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.17921(17)
_cell_length_b                   13.20059(19)
_cell_length_c                   6.21502(11)
_cell_measurement_reflns_used    13558
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.2890
_cell_measurement_theta_min      4.6970
_cell_volume                     1081.25(3)
_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      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000   90.0000 138

#__ type_ start__ end____ width___ exp.time_
  3 omega -100.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000   60.0000 144

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00    0.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000  123.0000  -50.8794 31

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000  104.0000  132.1370 28

#__ type_ start__ end____ width___ exp.time_
  6 omega    2.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   92.0000   57.9478 26

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   27.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   93.0000 -173.0430 26

#__ type_ start__ end____ width___ exp.time_
  8 omega -103.00   32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.5000   61.0000   90.0000 135

#__ type_ start__ end____ width___ exp.time_
  9 omega -152.00  -73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.5000 -125.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
 10 omega   17.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000   78.0000   65.3098 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   94.00  152.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000  125.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   16.00   45.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000   82.0000   12.7628 29

#__ type_ start__ end____ width___ exp.time_
 13 omega   23.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000 -125.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
 14 omega   17.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000   77.0000  120.0000 144

#__ type_ start__ end____ width___ exp.time_
 15 omega   17.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000   77.0000  -90.0000 144

#__ type_ start__ end____ width___ exp.time_
 16 omega   17.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000   79.0000 -144.3742 30

#__ type_ start__ end____ width___ exp.time_
 17 omega   19.00  159.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000  -13.0843 140

#__ type_ start__ end____ width___ exp.time_
 18 omega   23.00  164.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000  -44.8045 141

#__ type_ start__ end____ width___ exp.time_
 19 omega   26.00  164.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   65.0000   62.5920 138

#__ type_ start__ end____ width___ exp.time_
 20 omega   28.00  162.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   58.0000    6.5503 134

#__ type_ start__ end____ width___ exp.time_
 21 omega   31.00  169.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   67.0000  167.1024 138

#__ type_ start__ end____ width___ exp.time_
 22 omega   34.00  172.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   65.0000  104.0512 138

#__ type_ start__ end____ width___ exp.time_
 23 omega   39.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   73.0000 -165.5957 139

#__ type_ start__ end____ width___ exp.time_
 24 omega   47.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   70.0000  -61.6672 131

#__ type_ start__ end____ width___ exp.time_
 25 omega   47.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   73.0000  -96.7270 131

#__ type_ start__ end____ width___ exp.time_
 26 omega   50.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   63.0000 -106.7252 128

#__ type_ start__ end____ width___ exp.time_
 27 omega   55.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   74.0000  156.3812 123

#__ type_ start__ end____ width___ exp.time_
 28 omega   55.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   43.0000   31.3402 123

#__ type_ start__ end____ width___ exp.time_
 29 omega   78.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   73.0000  175.0000 100

#__ type_ start__ end____ width___ exp.time_
 30 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   63.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 31 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   63.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 32 omega   79.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   50.0000   90.0000 99

#__ type_ start__ end____ width___ exp.time_
 33 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   63.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
 34 omega   24.00  169.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -91.0000  150.0000 145

#__ type_ start__ end____ width___ exp.time_
 35 omega   29.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000 -111.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 36 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   63.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
 37 omega   57.00  150.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  178.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 38 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   77.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 39 omega   29.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000 -111.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
 40 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   77.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
 41 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   77.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 42 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   77.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 43 omega   29.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000 -111.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
 44 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   63.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 45 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   63.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 46 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   63.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 47 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 48 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   77.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 49 omega  100.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  111.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 50 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   63.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 51 omega   30.00  163.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -50.0000 -150.0000 133

#__ type_ start__ end____ width___ exp.time_
 52 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   63.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
 53 omega  100.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  111.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 54 omega   24.00  169.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -91.0000 -120.0000 145

#__ type_ start__ end____ width___ exp.time_
 55 omega   77.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   63.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
 56 omega -100.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000 -180.0000 200

#__ type_ start__ end____ width___ exp.time_
 57 omega -100.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000 -120.0000 200

#__ type_ start__ end____ width___ exp.time_
 58 omega    1.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 59 omega -100.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000 -150.0000 200

#__ type_ start__ end____ width___ exp.time_
 60 omega -159.00  -17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.5000  -73.0000   46.0000 142

#__ type_ start__ end____ width___ exp.time_
 61 omega  -40.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000  -90.0000 201

#__ type_ start__ end____ width___ exp.time_
 62 omega  -40.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000 -150.0000 201

#__ type_ start__ end____ width___ exp.time_
 63 omega  -40.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000  120.0000 201

#__ type_ start__ end____ width___ exp.time_
 64 omega  -40.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000 -180.0000 201

#__ type_ start__ end____ width___ exp.time_
 65 omega   94.00  152.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000  125.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 66 omega  -40.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000  150.0000 146

#__ type_ start__ end____ width___ exp.time_
 67 omega  -40.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000 -120.0000 201

#__ type_ start__ end____ width___ exp.time_
 68 omega  -40.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000   30.0000 201

#__ type_ start__ end____ width___ exp.time_
 69 omega  -40.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000  -60.0000 201

#__ type_ start__ end____ width___ exp.time_
 70 omega  -40.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000    0.0000 201

#__ type_ start__ end____ width___ exp.time_
 71 omega  -40.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000  -30.0000 201

#__ type_ start__ end____ width___ exp.time_
 72 omega  -40.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000   90.0000 201

#__ type_ start__ end____ width___ exp.time_
 73 omega  -40.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000    0.0000   60.0000 201

#__ type_ start__ end____ width___ exp.time_
 74 omega   22.00  166.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000    2.6493 144

#__ type_ start__ end____ width___ exp.time_
 75 omega   28.00  162.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   58.0000  162.6499 134

#__ type_ start__ end____ width___ exp.time_
 76 omega   32.00  166.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   58.0000  -95.0200 134

#__ type_ start__ end____ width___ exp.time_
 77 omega   47.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   61.0000  174.1981 131
;
_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      -0.1100741000
_diffrn_orient_matrix_UB_12      0.0341433000
_diffrn_orient_matrix_UB_13      0.0405286000
_diffrn_orient_matrix_UB_21      -0.0145974000
_diffrn_orient_matrix_UB_22      -0.0887824000
_diffrn_orient_matrix_UB_23      0.1578569000
_diffrn_orient_matrix_UB_31      0.0363686000
_diffrn_orient_matrix_UB_32      0.0676290000
_diffrn_orient_matrix_UB_33      0.1868846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            627
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.522
_diffrn_reflns_theta_min         4.741
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0336
_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)+(0.0647P)²+0.5188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                599
_reflns_number_total             627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            px5028sup1.cif
_cod_data_source_block           3Cu
_cod_database_code               2108759
_publcif_datablock.id            {3feb8569-64e9-48f7-896c-e27cd7936c1b}
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         C5H6N2O2
_chemical_oxdiff_usercomment     '123 K'
_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_max   0.960
_shelx_estimated_absorpt_t_min   0.738
_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.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 2018-02-14
_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 0.63511(7) 0.48095(7) 0.500000 0.0192(3) Uani 1 2 d S T P . .
O1 O 0.45425(7) 0.77438(7) 0.500000 0.0210(3) Uani 1 2 d S T P . .
N2 N 0.54736(8) 0.62905(9) 0.500000 0.0161(3) Uani 1 2 d S T P . .
H1 H 0.492152 0.594313 0.500000 0.019 Uiso 1 2 calc RS T P . .
N1 N 0.62700(8) 0.78643(9) 0.500000 0.0163(3) Uani 1 2 d S T P . .
C2 C 0.63704(10) 0.57489(11) 0.500000 0.0156(3) Uani 1 2 d S T P . .
C1 C 0.53713(10) 0.73314(10) 0.500000 0.0163(4) Uani 1 2 d S T P . .
C3 C 0.72749(10) 0.63638(10) 0.500000 0.0171(3) Uani 1 2 d S T P . .
H2 H 0.791236 0.606155 0.500000 0.020 Uiso 1 2 calc RS T P . .
C4 C 0.71868(10) 0.73803(10) 0.500000 0.0160(3) Uani 1 2 d S T P . .
H3 H 0.777498 0.776949 0.500000 0.019 Uiso 1 2 calc RS T P . .
C5 C 0.62025(11) 0.89691(11) 0.500000 0.0236(4) Uani 1 2 d S T P . .
H5 H 0.5834(10) 0.9191(10) 0.629(2) 0.030(3) Uiso 1 1 d . . . . .
H4 H 0.6866(14) 0.9189(14) 0.500000 0.022(4) Uiso 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2 N2 H1 116.6 . . ?
C1 N2 H1 116.6 . . ?
C1 N2 C2 126.78(11) . . ?
C1 N1 C5 117.22(11) . . ?
C4 N1 C1 121.42(12) . . ?
C4 N1 C5 121.36(11) . . ?
O2 C2 N2 120.00(11) . . ?
O2 C2 C3 125.42(12) . . ?
N2 C2 C3 114.58(13) . . ?
O1 C1 N2 122.10(11) . . ?
O1 C1 N1 122.79(12) . . ?
N1 C1 N2 115.10(11) . . ?
C2 C3 H2 120.3 . . ?
C4 C3 C2 119.30(12) . . ?
C4 C3 H2 120.3 . . ?
N1 C4 H3 118.6 . . ?
C3 C4 N1 122.82(11) . . ?
C3 C4 H3 118.6 . . ?
N1 C5 H5 109.1(8) . . ?
N1 C5 H4 104.9(12) . . ?
H5 C5 H4 112.1(10) . . ?
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 1.2403(18) . ?
O1 C1 1.2204(16) . ?
N2 H1 0.8600 . ?
N2 C2 1.3813(17) . ?
N2 C1 1.3807(18) . ?
N1 C1 1.3776(17) . ?
N1 C4 1.3669(17) . ?
N1 C5 1.4611(16) . ?
C2 C3 1.4422(18) . ?
C3 H2 0.9300 . ?
C3 C4 1.3469(19) . ?
C4 H3 0.9300 . ?
C5 H5 0.980(14) . ?
C5 H4 0.921(19) . ?

_cod_database_fobs_code 2108759
