#------------------------------------------------------------------------------
#$Date: 2019-07-06 06:56:35 +0300 (Sat, 06 Jul 2019) $
#$Revision: 216789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021705.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_2021705
loop_
_publ_author_name
'Cabaj, Ma\/lgorzata Katarzyna'
'Gajda, Roman'
'Hoser, Anna'
'Makal, Anna'
'Dominiak, Paulina Maria'
_publ_section_title
;
 Differences and similarities among hypoxanthinium nitrate hydrate
 structures
;
_journal_coeditor_code           QP3027
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008702
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C5 H5 N4 O +, N O3 -, H2 O'
_chemical_formula_moiety         'C5 H5 N4 O +, N O3 -, H2 O'
_chemical_formula_sum            'C5 H7 N5 O5'
_chemical_formula_weight         217.16
_chemical_name_common            'Hypoxanthinium nitrate monohydrate'
_chemical_name_systematic
'6-Oxo-1<i>H</i>,7<i>H</i>-purin-9-ium nitrate monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90.000(14)
_cell_angle_beta                 96.52(2)
_cell_angle_gamma                90.000(17)
_cell_formula_units_Z            4
_cell_length_a                   6.1156(18)
_cell_length_b                   13.754(2)
_cell_length_c                   10.0367(19)
_cell_measurement_reflns_used    1835
_cell_measurement_temperature    20.00
_cell_measurement_theta_max      27.4820
_cell_measurement_theta_min      2.9200
_cell_volume                     838.8(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      20.0
_diffrn_detector_area_resol_mean 8.0013
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Agilent Technologies SuperNova four-circle diffractometer equipped with a
micro-focus sealed tube and an Eos CCD detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2524
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9106
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.523
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0938
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.2923
_reflns_number_gt                2207
_reflns_number_total             3467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3027sup1.cif
_cod_data_source_block           hx1_20k
_cod_database_code               2021705
_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   0.972
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_file
;
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   0   0   4 100014. 617.973   1
   0   0  -6 200.873 63.8726  -2
   0   0  -6 200.873 63.8726   1
   0   0   8 32273.7 1015.16  -2
   0   0   8 32273.7 1015.16   1
   0   0  10 24626.4 1016.53  -2
   0   0  10 24626.4 1016.53   1
   0   0  12 1409.95 469.214  -2
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   0  -1   1 61.6280 10.4615  -2
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   0   1   2 524.261 28.6285  -2
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   0  -1   3 6861.32 76.1960  -2
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   0  -1   4 32836.9 209.319  -2
   0   1   4 32836.9 209.319   1
   0   1   5 167.090 35.8714  -2
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   0   1  -6 15742.8 203.539  -2
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   0   1  -7 2194.98 124.582  -2
   0  -1  -7 2194.98 124.582   1
   0   1   8 2053.41 172.816  -2
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   0   1   9 2885.68 359.648  -2
   0  -1   9 2885.68 359.648   1
   0  -1  10 13362.8 560.613  -2
   0   1  10 13362.8 560.613   1
   0   1  11-11.6738 283.126  -2
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   0  -1  12-46.0797 276.780  -2
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   0   2   0 541.062 76.2097  -2
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   0   2   4 290.563 39.4328   1
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   0   2   6 3918.56 114.237  -2
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   0   3   1 78822.9 342.689  -2
   0  -3   1 78822.9 342.689   1
   0  -3   2 40064.9 200.699  -2
   0   3   2 40064.9 200.699   1
   0   3  -3 10802.6 136.083  -2
   0  -3  -3 10802.6 136.083   1
   0  -3   4 21459.0 189.437  -2
   0   3   4 21459.0 189.437   1
   0  -3  -5 4192.90 102.100  -2
   0   3  -5 4192.90 102.100   1
   0   3   6 21272.7 264.953  -2
   0  -3   6 21272.7 264.953   1
   0   3   7 1638.83 139.569  -2
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   0   3  11 68.4074 235.698   1
   0   3  12 1590.69 328.667  -2
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   0  -4   0 39862.6 274.850  -2
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   0   4  -2 8608.63 95.2332  -2
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   0  -4   3 38391.8 273.455  -2
   0   4   3 38391.8 273.455   1
   0  -4  -4 14.8557 39.2012  -2
   0   4  -4 14.8557 39.2012   1
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   0   4   5 27520.1 215.194   1
   0  -4  -6 10569.8 214.469  -2
   0   4  -6 10569.8 214.469   1
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   0  -4   7 3491.91 178.956   1
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   0   4  11-82.1297 236.967  -2
   0  -4  11-82.1297 236.967   1
   0  -4  12 3022.85 406.406  -2
   0   4  12 3022.85 406.406   1
   0  -5   1 2984.91 56.0209  -2
   0   5   1 2984.91 56.0209   1
   0  -5   2 9907.75 103.243  -2
   0   5   2 9907.75 103.243   1
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   0   5   3 7298.11 94.9292   1
   0   5   4 78.6462 36.9245  -2
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   0   6   1 136.990 25.9794   1
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   0   6   7 32456.9 486.849  -2
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   0   6   8 1730.67 174.563  -2
   0  -6   8 1730.67 174.563   1
   0   6   9 613.055 168.128  -2
   0  -6   9 613.055 168.128   1
   0   6  10 362.292 217.569  -2
   0  -6  10 362.292 217.569   1
   0   6  11 2415.04 251.999  -2
   0  -6  11 2415.04 251.999   1
   0   6  12 228.786 353.828  -2
   0  -6  12 228.786 353.828   1
   0  -7   1 1225.51 44.5649  -2
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   0   7   4 5672.84 242.130  -2
   0  -7   4 5672.84 242.130   1
   0  -7   5 14491.2 306.059  -2
   0   7   5 14491.2 306.059   1
   0   7   6 4276.87 200.190  -2
   0  -7   6 4276.87 200.190   1
   0   7   7 17700.3 369.571  -2
   0  -7   7 17700.3 369.571   1
   0   7   8 4250.45 228.833  -2
   0  -7   8 4250.45 228.833   1
   0   7   9 1023.36 167.243  -2
   0  -7   9 1023.36 167.243   1
   0   7  10 1751.24 225.102  -2
   0  -7  10 1751.24 225.102   1
   0  -7  11 149.050 194.929  -2
   0   7  11 149.050 194.929   1
   0   8   0 61353.8 338.579  -2
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   0  -8  -1 35.4679 25.4730  -2
   0   8  -1 35.4679 25.4730   1
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   0  -8  -2 32.1967 28.6293   1
   0   8   3 9939.10 322.853  -2
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   0   8   4 878.465 140.981  -2
   0  -8   4 878.465 140.981   1
   0  -8   5 445.630 138.553  -2
   0   8   5 445.630 138.553   1
   0  -8   6 3052.54 172.638  -2
   0   8   6 3052.54 172.638   1
   0   8   7 1327.23 145.659  -2
   0  -8   7 1327.23 145.659   1
   0  -8   8 210.460 120.632  -2
   0   8   8 210.460 120.632   1
   0   8   9 2819.71 218.246  -2
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   0   8  10 1515.82 213.900  -2
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   0   8  11 2347.02 265.672  -2
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   0   9   1 22637.9 183.505   1
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   0  -9   3 208.091 114.546  -2
   0   9   3 208.091 114.546   1
   0  -9   4 27891.5 553.586  -2
   0   9   4 27891.5 553.586   1
   0  -9   5 45.1599 129.111  -2
   0   9   5 45.1599 129.111   1
   0   9   6 36214.7 668.038  -2
   0  -9   6 36214.7 668.038   1
   0  -9   7 81.8775 99.3660  -2
   0   9   7 81.8775 99.3660   1
   0   9   8 89.4981 120.657  -2
   0  -9   8 89.4981 120.657   1
   0   9   9 14887.5 402.421  -2
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   0  -9  11 248.273 194.067   1
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   0 -10   1 1876.89 87.6447   1
   0  10   2 5509.44 188.724  -2
   0 -10   2 5509.44 188.724   1
   0 -10   3 10676.2 361.752  -2
   0  10   3 10676.2 361.752   1
   0  10   4 10229.4 390.452  -2
   0 -10   4 10229.4 390.452   1
   0 -10   5 2004.34 184.754  -2
   0  10   5 2004.34 184.754   1
   0 -10   6 79.3891 122.839  -2
   0  10   6 79.3891 122.839   1
   0  10   7 573.853 152.447  -2
   0 -10   7 573.853 152.447   1
   0  10   8-43.5946 179.266  -2
   0 -10   8-43.5946 179.266   1
   0  10   9 239.620 142.457  -2
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   0 -11   3 7197.90 338.833   1
   0 -11   4 2387.91 232.832  -2
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   0  11   5 6318.10 341.986  -2
   0 -11   5 6318.10 341.986   1
   0 -11   6 161.921 148.517  -2
   0  11   6 161.921 148.517   1
   0  11   7 112.807 169.844  -2
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   0  12   5 13627.3 503.115  -2
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   0  12   6 5378.15 331.688  -2
   0 -12   6 5378.15 331.688   1
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   0 -12   7 2231.05 263.571   1
   0  12   8 621.304 224.751  -2
   0 -12   8 621.304 224.751   1
   0  12   9 907.282 286.033  -2
   0 -12   9 907.282 286.033   1
   0 -13   1 4309.13 216.319  -2
   0  13   1 4309.13 216.319   1
   0 -13   2 210.817 130.362  -2
   0  13   2 210.817 130.362   1
   0  13   3 774.598 183.847  -2
   0 -13   3 774.598 183.847   1
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   0  13   5 5110.40 351.206   1
   0  13   6 1063.73 225.516  -2
   0 -13   6 1063.73 225.516   1
   0 -13   7 1202.24 244.453  -2
   0  13   7 1202.24 244.453   1
   0 -13   8 221.838 214.896  -2
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   0 -14   0 4590.44 858.964  -2
   0  14   0 4590.44 858.964   1
   0 -14  -1-40.2591 129.365  -2
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   0 -14   3 623.389 179.454  -2
   0  14   3 623.389 179.454   1
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   0  14   4 1100.18 215.058   1
   0 -14   5 731.479 204.086  -2
   0  14   5 731.479 204.086   1
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   0  14   7 427.708 219.632  -2
   0 -14   7 427.708 219.632   1
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   2 -12   7 890.609 262.285   2
   2 -12   8 277.594 797.031   2
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   2  13  -5 1340.11 483.668   2
   2  13  -4 801.107 453.560   2
   2  13  -3-60.5234 427.166   2
   2  13  -2 75.4051 109.024   2
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   2 -13   2 231.716 161.759   2
   2  13   3 352.422 218.829   2
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   2  13   5 4810.55 379.423   2
   2 -13   6 933.340 258.917   2
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   2  14  -1 1.20781 117.550   2
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   2  14   1-5.64803 375.729   2
   2  14   2 722.533 193.574   2
   2  14   3 155.261 203.227   2
   2  14   4 1086.33 273.871   2
   2  14   5 470.925 246.016   2
   2  14   6 13.4631 251.897   2
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   2  15   0 22.5191 431.935   2
   2  15   1-40.4297 405.620   2
   2  15   3 748.359 252.888   2
   2  15   4 467.609 242.643   2
   2  15   5 115.731 256.364   2
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   2  16  -3 91.3406 134.920   2
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   2  16  -1 692.450 500.848   2
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   3  12  -9 159.949 565.046   2
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  -4   5  -1 198.653 109.921   2
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  -4   8   8 44.1999 115.988   2
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   4   9  -8 4.76470 135.854   2
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  -4   9  -3 52.5423 100.357   2
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   4  10  -9 654.373 581.620   2
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   4  10  -6 183.047 133.766   2
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   4  11  -8 2003.36 666.056   2
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   4  11  -5 2877.83 235.682   2
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  -4 -11  -6 217.645 145.049   2
   4  12  -7 783.484 596.520   2
   4  12  -6 1971.03 221.045   2
   4  12  -5 5413.47 319.807   2
  -4 -12   4 8831.69 257.121   2
  -4  12   3 630.849 129.665   2
  -4 -12   2 1259.13 153.635   2
  -4  12   1 241.526 130.395   2
   4 -12   0 13175.6 342.002   2
  -4  12  -1 725.444 150.147   2
  -4  12  -2 770.725 156.148   2
   4 -12   3 798.745 203.641   2
   4 -12   4 6390.74 350.709   2
   4 -12   5 4636.60 320.990   2
  -4 -12  -6 1333.06 278.974   2
  -4  13   5 436.593 181.997   2
  -4 -13   4 660.930 125.346   2
  -4 -13   3 357.724 128.500   2
  -4  13   2-27.7957 115.911   2
  -4  13   1 690.483 141.159   2
  -4  13   0-58.0041 132.131   2
  -4  13  -1 1406.84 180.921   2
   4 -13   2 492.016 185.261   2
  -4 -13  -3 77.6909 187.107   2
   4 -13   4 784.440 216.360   2
   4 -13   5 2543.97 809.860   2
  -4 -14   4 146.802 113.139   2
  -4  14   3 279.937 123.063   2
  -4  14   2 127.543 122.438   2
  -4  14   1 141.740 122.979   2
  -4  14   0 1215.23 167.206   2
  -4 -14  -1 44.4859 173.320   2
   4 -14   2 422.455 199.016   2
   4 -14   3-24.7399 202.391   2
   4 -14   4 867.910 723.917   2
  -4 -15   4 217.978 167.376   2
  -4  15   2 20.0036 172.905   2
  -4  15   1 344.649 190.772   2
   4 -15   0 1.69388 486.388   2
   4 -15   1-119.652 510.628   2
   4 -15   2 160.480 818.848   2
  -5   2   2-1501.98 492.754   2
  -5  -2  -3 2790.65 643.550   2
  -5  -3  -9 960.620 991.496   2
  -5  -6   2 769.034 874.780   2
  -5 -10   7 196.993 1910.38   2
  -5 -10   6 647.455 1688.00   2
  -5 -10  -5 2669.65 725.638   2
  -5 -11   6 1637.16 2046.28   2
  -5 -11   5-487.535 1769.43   2
  -5 -11   4 678.062 1619.47   2
  -5 -12   6 680.805 2098.21   2
  -5 -12   5-237.408 1841.22   2
  -5 -13   5 475.837 1921.15   2
  -6   0   8 6350.47 1250.89   2
  -6   0   6 136.203 999.147   2
  -6   0   4 7314.55 417.769   2
  -6   0   2 1393.37 567.822   2
  -6   0   0 57333.4 1394.51   2
  -6   0  -2 1191.82 764.042   2
  -6   0  -4 985.057 881.489   2
  -6   0  -6 370.151 1022.30   2
  -6   1   9 220.470 1242.90   2
  -6  -1   8 171.218 808.057   2
  -6  -1   7 20.2320 788.664   2
  -6  -1   6 984.382 733.675   2
  -6   1   5 292.108 204.266   2
  -6   1   4 3124.73 227.714   2
  -6   1   3 394.053 270.229   2
  -6   1   2-9.90869 388.299   2
  -6  -1   1 452.415 548.660   2
  -6  -1   0 438.785 491.673   2
  -6  -1  -1 335.400 512.027   2
  -6  -1  -2 709.456 553.941   2
  -6  -1  -3 771.959 577.352   2
  -6  -1  -4 713.483 627.084   2
  -6  -1  -5 513.931 665.100   2
  -6  -1  -6 995.350 719.385   2
  -6   2   9 416.299 1283.76   2
  -6  -2   8 244.484 899.114   2
  -6  -2   7 402.544 861.449   2
  -6   2   6 403.248 196.838   2
  -6   2   5 560.306 220.432   2
  -6   2   4 113.094 232.176   2
  -6   2   3-151.336 285.508   2
  -6   2   2 2570.44 494.825   2
  -6  -2   1-44.0327 432.248   2
  -6  -2   0 517.803 482.155   2
  -6  -2  -1 99.6758 535.455   2
  -6  -2  -2 123.511 530.356   2
  -6  -2  -3 404.996 568.978   2
  -6  -2  -4-58.1475 623.056   2
  -6  -2  -5 323.383 694.004   2
  -6  -2  -6 294.712 699.318   2
  -6  -3   8 1350.21 1042.63   2
  -6   3   7-1.61110 980.390   2
  -6   3   6 1891.89 260.687   2
  -6   3   5 588.477 214.827   2
  -6   3   4 485.934 234.750   2
  -6   3   3 129.036 247.930   2
  -6   3   2 654.502 308.362   2
  -6   3   1 3199.17 827.295   2
  -6  -3   0-96.5653 512.956   2
  -6  -3  -1 1234.61 524.976   2
  -6  -3  -2 1138.51 539.847   2
  -6  -3  -3 157.195 551.822   2
  -6  -3  -4 115.902 621.486   2
  -6  -3  -5 150.186 694.986   2
  -6  -3  -6 77.7550 676.316   2
  -6   4   8 2241.19 1706.85   2
  -6   4   7-28.9422 210.537   2
  -6   4   6 677.702 226.279   2
  -6   4   5 3426.57 288.171   2
  -6   4   4 137.561 215.659   2
  -6   4   3 2370.46 298.848   2
  -6   4   2 17.4734 284.840   2
  -6   4   1 502.525 343.238   2
  -6   4   0 2280.60 847.441   2
  -6  -4  -1 142.228 532.692   2
  -6  -4  -2-66.9304 551.190   2
  -6  -4  -3 1442.49 561.043   2
  -6  -4  -4 138.091 576.333   2
  -6  -4  -5 563.788 647.751   2
  -6  -4  -6 37.6535 670.100   2
  -6   5   8-190.383 1174.93   2
  -6   5   7 3592.62 332.350   2
  -6   5   6 626.318 242.722   2
  -6   5   5-10.8619 219.769   2
  -6   5   4-30.1403 220.853   2
  -6   5   3 664.040 258.461   2
  -6   5   2 818.742 282.532   2
  -6   5   1 343.990 344.410   2
  -6   5   0 212.499 342.768   2
  -6   5  -1 247.745 890.318   2
  -6   5  -2 828.462 934.454   2
  -6  -5  -3-185.115 580.878   2
  -6  -5  -4 915.451 576.902   2
  -6  -5  -5-174.239 588.906   2
  -6  -5  -6 175.089 925.168   2
  -6   6   8 32.4856 187.806   2
  -6   6   7 7603.20 402.426   2
  -6   6   6-150.916 236.816   2
  -6   6   5-16.8102 223.755   2
  -6   6   4 42.8656 216.625   2
  -6   6   3 2509.07 301.158   2
  -6   6   2 1431.97 319.951   2
  -6   6   1 271.553 306.618   2
  -6   6   0 1228.59 355.648   2
  -6   6  -1-51.3503 346.202   2
  -6  -6  -2 511.326 519.157   2
  -6  -6  -3 530.649 549.608   2
  -6  -6  -4 180.516 594.573   2
  -6   6  -5-114.948 886.506   2
  -6  -6  -6 12.0319 858.769   2
  -6   7   8 1070.39 228.544   2
  -6   7   7 2773.97 290.660   2
  -6   7   6 1747.25 315.053   2
  -6   7   5 1338.19 290.966   2
  -6   7   4 290.872 242.933   2
  -6   7   3 1048.58 266.002   2
  -6   7   2 1195.53 300.034   2
  -6   7   1 707.633 305.397   2
  -6   7   0-54.2367 319.160   2
  -6   7  -1 30.5591 321.816   2
  -6   7  -2 1506.43 400.178   2
  -6   7  -3 364.472 860.383   2
  -6  -7  -4 410.957 595.058   2
  -6  -7  -5 116.169 822.072   2
  -6   8   6 563.012 255.395   2
  -6   8   5 241.577 264.019   2
  -6   8   4 256.278 253.036   2
  -6   8   3 973.844 286.742   2
  -6   8   2 2.22126 244.616   2
  -6   8   1 212.732 283.706   2
  -6   8   0 3021.44 401.410   2
  -6   8  -1 77.3543 315.427   2
  -6   8  -2 267.433 345.135   2
  -6  -8  -3 847.078 370.102   2
  -6  -8  -4 77.3747 362.309   2
  -6  -8  -5 163.838 394.528   2
  -6   9   5-91.1927 253.612   2
  -6   9   4 6117.24 438.493   2
  -6   9   3 37.1632 275.273   2
  -6   9   2 24.3763 272.136   2
  -6   9   1 2036.05 341.001   2
  -6   9   0 572.153 315.314   2
  -6   9  -1 521.072 332.825   2
  -6   9  -2 1003.10 359.278   2
  -6   9  -3 201.688 346.280   2
  -6   9  -4 1377.22 461.512   2
  -6  10   3 778.275 306.343   2
  -6  10   2 159.313 266.279   2
  -6  10   1 963.639 299.887   2
  -6  10   0 749.894 304.077   2
  -6  10  -1 228.274 317.991   2
  -6  10  -2 1027.96 323.111   2
  -6  10  -3 1156.10 342.768   2
  -6  11   0 46.6897 283.790   2
  -6  11  -1 1281.02 331.934   2
  -7   0   5 906.115 1419.63   2
  -7   0   3 4924.48 468.435   2
  -7   0  -1 788.174 845.718   2
  -7   0  -3 2675.25 1016.04   2
  -7   1   6 437.515 967.003   2
  -7   1   5 579.228 956.421   2
  -7   1   4 120.267 306.465   2
  -7  -1   3 387.428 354.709   2
  -7  -1   2 696.608 660.749   2
  -7  -1   1 359.125 530.925   2
  -7  -1   0 345.663 544.127   2
  -7  -1  -1 2580.85 648.831   2
  -7  -1  -2 708.234 656.961   2
  -7  -1  -3-125.435 707.159   2
  -7   2   6 345.866 972.475   2
  -7   2   5-32.0772 248.529   2
  -7   2   4 191.128 284.220   2
  -7   2   3 74.4360 322.496   2
  -7  -2   2 267.505 369.025   2
  -7  -2   1-135.382 525.978   2
  -7  -2   0 2458.44 602.784   2
  -7  -2  -1 132.471 601.630   2
  -7  -2  -2 9.25603 654.488   2
  -7  -2  -3 2131.21 706.196   2
  -7   3   6 0.19515 888.833   2
  -7   3   5-12.2196 237.260   2
  -7   3   4 275.457 276.716   2
  -7   3   3 89.7259 313.154   2
  -7   3   2 1027.64 426.999   2
  -7   3   1 482.259 886.598   2
  -7  -3   0-147.157 573.703   2
  -7  -3  -1 796.254 618.520   2
  -7  -3  -2-112.546 631.927   2
  -7  -3  -3-308.290 693.250   2
  -7   4   6 687.432 272.919   2
  -7   4   5 1547.40 277.709   2
  -7   4   4 355.860 286.815   2
  -7   4   3 650.136 314.069   2
  -7   4   2 330.116 361.562   2
  -7   4   1 206.104 430.990   2
  -7   4   0 808.885 997.343   2
  -7  -4  -1 206.714 633.528   2
  -7  -4  -2-172.602 669.462   2
  -7   4  -3 1831.18 1107.72   2
  -7   5   6 856.027 296.657   2
  -7   5   5 530.365 274.944   2
  -7   5   4 6.03037 256.591   2
  -7   5   3 111.377 299.622   2
  -7   5   2 2805.91 415.194   2
  -7   5   1 1765.71 447.183   2
  -7  -5   0 107.061 368.009   2
  -7  -5  -1 1359.80 651.530   2
  -7  -5  -2-355.627 636.326   2
  -7   5  -3-93.7765 1013.50   2
  -7   6   5-11.3849 245.104   2
  -7   6   4 1096.58 295.827   2
  -7   6   3 395.118 302.064   2
  -7   6   2-53.6983 321.945   2
  -7   6   1 156.979 359.960   2
  -7   6   0 64.3715 407.257   2
  -7  -6  -1 534.022 381.940   2
  -7  -6  -2 116.079 615.609   2
  -7  -7   5-100.186 978.066   2
  -7   7   2 1432.71 365.113   2
  -7   7   1 295.997 346.502   2
  -7   7  -2 3397.08 869.210   2
;
_shelx_hkl_checksum              33114
_shelx_res_file
;
TITL exp_881_twin1_hklf4_a.res in P2(1)/n
 hx1_20k.res created by SHELXL-2016/4 at 10:32:39 on 09-Apr-2019
REM Old TITL exp_881_twin1_hklf4 in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.279, Rweak 0.025, Alpha 0.069, Orientation as input
REM Formula found by SHELXT: C10 N O4
REM Instructions for potential hydrogen bonds
CELL 0.71073 6.1156 13.7545 10.0367 90 96.516 90
ZERR 4 0.0018 0.002 0.0019 0.014 0.02 0.017
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 20 28 20 20
EQIV $1 +X,+Y,1+Z
EQIV $2 0.5-X,0.5+Y,0.5-Z
EQIV $3 0.5-X,-0.5+Y,1.5-Z
L.S. 5
PLAN  20
SIZE 0.087 0.11 0.189
TEMP -253.15
HTAB C2 O6_$3
HTAB O1 O6_$3
HTAB C2 O12_$1
HTAB N1 O12_$1
HTAB C8 O1_$2
HTAB N1 O11_$1
HTAB N7 O12_$2
HTAB N7 O13_$2
HTAB N9 O11
HTAB N9 O13
HTAB O1 N3
BOND $H
CONF
list 4
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\Hx1_20k.hkl">
REM </olex2.extras>
WGHT    0.200000
BASF   0.56873
FVAR       4.26968
O6    4    0.246746    0.792386    0.775450    11.00000    0.01395    0.00878 =
         0.01298   -0.00189   -0.00124    0.00196
N1    3    0.246598    0.625964    0.752977    11.00000    0.01252    0.00709 =
         0.00944    0.00084   -0.00173    0.00036
AFIX  43
H1    2    0.243461    0.619512    0.839971    11.00000   -1.20000
AFIX   0
N3    3    0.252995    0.539635    0.549218    11.00000    0.01148    0.00636 =
         0.01169   -0.00042   -0.00001   -0.00006
N7    3    0.256579    0.788766    0.464533    11.00000    0.01017    0.00550 =
         0.01296    0.00089   -0.00236   -0.00184
N9    3    0.262072    0.650218    0.360675    11.00000    0.01153    0.00494 =
         0.01155   -0.00057   -0.00316   -0.00027
C2    1    0.248938    0.542867    0.678442    11.00000    0.00889    0.00718 =
         0.01759   -0.00024   -0.00419    0.00024
AFIX  43
H2    2    0.247485    0.482661    0.724720    11.00000   -1.20000
AFIX   0
C4    1    0.256345    0.629359    0.493742    11.00000    0.00813    0.00972 =
         0.00978   -0.00217   -0.00273    0.00187
C5    1    0.252851    0.716877    0.559663    11.00000    0.00923    0.00663 =
         0.01533    0.00009   -0.00244    0.00089
C6    1    0.248814    0.720740    0.701480    11.00000    0.00472    0.00960 =
         0.00928    0.00026   -0.00179   -0.00046
C8    1    0.262620    0.746956    0.345330    11.00000    0.00720    0.00954 =
         0.01330    0.00095   -0.00375   -0.00147
N11   3    0.256410    0.533050    0.068011    11.00000    0.01016    0.00812 =
         0.01076   -0.00144   -0.00268   -0.00034
O11   4    0.257330    0.623667    0.054072    11.00000    0.02057    0.00432 =
         0.01461    0.00238    0.00041   -0.00051
O12   4    0.245052    0.479103   -0.034216    11.00000    0.01866    0.00910 =
         0.00935   -0.00207   -0.00143   -0.00244
O13   4    0.266790    0.496079    0.183126    11.00000    0.01944    0.00921 =
         0.00556    0.00205    0.00089    0.00162
O1    4    0.243720    0.344406    0.434867    11.00000    0.01598    0.00943 =
         0.01056    0.00237   -0.00128   -0.00088
H1A   2    0.268831    0.412069    0.443413    11.00000    0.03932
H8    2    0.261048    0.783218    0.261186    11.00000    0.02704
H1B   2    0.237102    0.320278    0.506187    11.00000    0.00713
H7    2    0.262936    0.850859    0.483649    11.00000    0.02683
H9    2    0.263022    0.605406    0.301977    11.00000    0.02597
HKLF 5
REM  exp_881_twin1_hklf4_a.res in P2(1)/n
REM R1 =  0.0938 for    2207 Fo > 4sig(Fo)  and  0.1377 for all    3467 data
REM    157 parameters refined using      0 restraints
END
WGHT      0.2000      0.0000
REM Highest difference peak  0.760,  deepest hole -0.720,  1-sigma level  0.199
Q1    1   0.1758  0.7587  0.4570  11.00000  0.05    0.76
Q2    1   0.1703  0.6565  0.7504  11.00000  0.05    0.75
Q3    1   0.3645  0.8629  0.2211  11.00000  0.05    0.66
Q4    1   0.3215  0.5830  0.7174  11.00000  0.05    0.59
Q5    1   0.3179  0.6582  0.3662  11.00000  0.05    0.56
Q6    1   0.1550  0.3925  0.4897  11.00000  0.05    0.55
Q7    1   0.3354  0.8181  0.7245  11.00000  0.05    0.54
Q8    1   0.1907  0.8220  0.6824  11.00000  0.05    0.54
Q9    1   0.3143  0.4987  0.2014  11.00000  0.05    0.53
Q10   1   0.3205  0.7364  0.6472  11.00000  0.05    0.53
Q11   1   0.1472  0.8010  0.1810  11.00000  0.05    0.53
Q12   1   0.3098  0.7993  0.4583  11.00000  0.05    0.52
Q13   1   0.3428  0.5033  0.6389  11.00000  0.05    0.52
Q14   1   0.1504  0.4950  0.7154  11.00000  0.05    0.51
Q15   1   0.1783  0.7487  0.6179  11.00000  0.05    0.51
Q16   1   0.1583  0.8236  0.7765  11.00000  0.05    0.51
Q17   1   0.3126  0.6553  0.1615  11.00000  0.05    0.50
Q18   1   0.1707  0.5071  0.5856  11.00000  0.05    0.49
Q19   1   0.3363  0.7541  0.7198  11.00000  0.05    0.49
Q20   1   0.1370  0.4999  0.8224  11.00000  0.05    0.49
;
_shelx_res_checksum              51405
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
O O6 0.2467(6) 0.7924(2) 0.7755(3) 0.0121(9) Uani d 1
N N1 0.2466(7) 0.6260(3) 0.7530(4) 0.0099(9) Uani d 1
H H1 0.243461 0.619512 0.839971 0.012 Uiso calc 1
N N3 0.2530(7) 0.5396(3) 0.5492(4) 0.0099(9) Uani d 1
N N7 0.2566(7) 0.7888(3) 0.4645(4) 0.0098(9) Uani d 1
N N9 0.2621(7) 0.6502(3) 0.3607(4) 0.0097(9) Uani d 1
C C2 0.2489(8) 0.5429(4) 0.6784(5) 0.0117(11) Uani d 1
H H2 0.247485 0.482661 0.724720 0.014 Uiso calc 1
C C4 0.2563(8) 0.6294(3) 0.4937(5) 0.0095(10) Uani d 1
C C5 0.2529(8) 0.7169(3) 0.5597(5) 0.0107(11) Uani d 1
C C6 0.2488(8) 0.7207(3) 0.7015(5) 0.0081(10) Uani d 1
C C8 0.2626(8) 0.7470(4) 0.3453(5) 0.0104(11) Uani d 1
N N11 0.2564(7) 0.5331(3) 0.0680(4) 0.0100(9) Uani d 1
O O11 0.2573(6) 0.6237(2) 0.0541(3) 0.0133(9) Uani d 1
O O12 0.2451(6) 0.4791(2) -0.0342(3) 0.0126(9) Uani d 1
O O13 0.2668(6) 0.4961(2) 0.1831(3) 0.0114(8) Uani d 1
O O1 0.2437(6) 0.3444(3) 0.4349(4) 0.0122(8) Uani d 1
H H1A 0.269(11) 0.412(6) 0.443(6) 0.04(2) Uiso d 1
H H8 0.261(11) 0.783(5) 0.261(7) 0.027(17) Uiso d 1
H H1B 0.237(9) 0.320(4) 0.506(6) 0.007(14) Uiso d 1
H H7 0.263(10) 0.851(5) 0.484(6) 0.027(17) Uiso d 1
H H9 0.263(11) 0.605(5) 0.302(7) 0.026(17) Uiso d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O6 0.0139(19) 0.0088(17) 0.0130(19) 0.0020(14) -0.0012(15) -0.0019(13)
N1 0.013(2) 0.007(2) 0.0094(18) 0.0004(16) -0.0017(16) 0.0008(16)
N3 0.011(2) 0.0064(18) 0.012(2) -0.0001(16) 0.0000(17) -0.0004(16)
N7 0.010(2) 0.0055(18) 0.013(2) -0.0018(16) -0.0024(17) 0.0009(15)
N9 0.012(2) 0.0049(19) 0.012(2) -0.0003(16) -0.0032(17) -0.0006(16)
C2 0.009(3) 0.007(2) 0.018(3) 0.0002(18) -0.004(2) -0.0002(19)
C4 0.008(3) 0.010(2) 0.010(2) 0.0019(19) -0.003(2) -0.0022(17)
C5 0.009(2) 0.007(2) 0.015(3) 0.0009(19) -0.002(2) 0.0001(18)
C6 0.005(2) 0.010(2) 0.009(2) -0.0005(17) -0.0018(19) 0.0003(17)
C8 0.007(3) 0.010(2) 0.013(2) -0.0015(18) -0.0037(19) 0.0009(19)
N11 0.010(2) 0.0081(19) 0.011(2) -0.0003(17) -0.0027(17) -0.0014(15)
O11 0.021(2) 0.0043(16) 0.0146(18) -0.0005(15) 0.0004(15) 0.0024(13)
O12 0.019(2) 0.0091(16) 0.0093(18) -0.0024(16) -0.0014(16) -0.0021(13)
O13 0.0194(19) 0.0092(17) 0.0056(18) 0.0016(14) 0.0009(14) 0.0020(13)
O1 0.016(2) 0.0094(18) 0.0106(18) -0.0009(15) -0.0013(15) 0.0024(14)
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 N1 H1 117.5
C2 N1 C6 125.0(4)
C6 N1 H1 117.5
C2 N3 C4 112.4(4)
C5 N7 H7 124(4)
C8 N7 C5 108.5(4)
C8 N7 H7 128(4)
C4 N9 H9 122(4)
C8 N9 C4 108.7(4)
C8 N9 H9 130(4)
N1 C2 H2 117.4
N3 C2 N1 125.2(5)
N3 C2 H2 117.4
N3 C4 N9 126.5(4)
N3 C4 C5 126.7(5)
N9 C4 C5 106.8(4)
N7 C5 C6 131.9(4)
C4 C5 N7 107.0(4)
C4 C5 C6 121.0(4)
O6 C6 N1 121.3(4)
O6 C6 C5 129.2(4)
N1 C6 C5 109.6(4)
N7 C8 N9 109.0(4)
N7 C8 H8 124(4)
N9 C8 H8 127(4)
O11 N11 O12 119.6(4)
O11 N11 O13 120.3(4)
O13 N11 O12 120.1(4)
H1A O1 H1B 111(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O6 C6 1.235(6)
N1 H1 0.8800
N1 C2 1.367(6)
N1 C6 1.403(6)
N3 C2 1.301(6)
N3 C4 1.355(6)
N7 C5 1.377(6)
N7 C8 1.332(7)
N7 H7 0.88(6)
N9 C4 1.370(6)
N9 C8 1.340(6)
N9 H9 0.85(7)
C2 H2 0.9500
C4 C5 1.375(6)
C5 C6 1.427(7)
C8 H8 0.98(6)
N11 O11 1.254(5)
N11 O12 1.262(5)
N11 O13 1.257(5)
O1 H1A 0.95(8)
O1 H1B 0.79(6)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O12_$1 1_556 0.88 2.31 2.941(5) 128.9
N1 H1 O11_$1 1_556 0.88 2.14 3.015(5) 171.9
O1 H1A N3 . 0.95(8) 2.06(7) 2.918(5) 150(6)
N7 H7 O13_$2 2 0.88(6) 2.60(7) 3.209(5) 128(5)
N7 H7 O12_$2 2 0.88(6) 1.84(6) 2.710(5) 174(6)
C2 H2 O12_$1 1_556 0.95 2.42 3.017(6) 120.5
C2 H2 O6_$3 2_546 0.95 2.62 3.476(6) 150.5
N9 H9 O11 . 0.85(7) 2.50(6) 3.096(5) 128(5)
N9 H9 O13 . 0.85(7) 1.92(7) 2.772(5) 175(6)
C8 H8 O1_$2 2 0.98(6) 2.14(7) 3.112(6) 173(5)
O1 H1B O6_$3 2_546 0.79(6) 2.22(6) 2.988(5) 164(5)
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
N3 C4 C5 N7 -179.5(5)
N3 C4 C5 C6 1.1(8)
N7 C5 C6 O6 0.3(10)
N7 C5 C6 N1 -179.9(5)
N9 C4 C5 N7 0.0(6)
N9 C4 C5 C6 -179.4(5)
C2 N1 C6 O6 -179.9(5)
C2 N1 C6 C5 0.3(7)
C2 N3 C4 N9 179.6(5)
C2 N3 C4 C5 -0.9(8)
C4 N3 C2 N1 0.4(7)
C4 N9 C8 N7 -0.2(6)
C4 C5 C6 O6 179.5(5)
C4 C5 C6 N1 -0.7(7)
C5 N7 C8 N9 0.2(6)
C6 N1 C2 N3 -0.2(8)
C8 N7 C5 C4 -0.1(6)
C8 N7 C5 C6 179.1(5)
C8 N9 C4 N3 179.7(5)
C8 N9 C4 C5 0.1(6)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.431(4)
2 0.569(4)

_cod_database_fobs_code 2021705