#------------------------------------------------------------------------------
#$Date: 2019-07-06 06:56:35 +0300 (Sat, 06 Jul 2019) $
#$Revision: 216789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021701.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_2021701
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   difmap
_atom_sites_solution_primary     dual
_audit_creation_method
;
<i>OLEX2</i> 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.813(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1381(4)
_cell_length_b                   13.7467(8)
_cell_length_c                   10.0349(5)
_cell_measurement_reflns_used    3258
_cell_measurement_temperature    105.01(11)
_cell_measurement_theta_max      31.7020
_cell_measurement_theta_min      3.6350
_cell_volume                     842.38(9)
_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      105
_diffrn_detector_area_resol_mean 8.0013
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25288
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.489
_diffrn_reflns_theta_min         2.521
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         5823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0422P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                3966
_reflns_number_total             5823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3027sup1.cif
_cod_data_source_block           hx1_105k
_cod_database_code               2021701
_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_hkl_file
;
   0   0   2 198450. 2272.37  -2
   0   0  -2 198450. 2272.37   1
   0   0  -4 330157. 2758.38  -2
   0   0   4 330157. 2758.38   1
   0   0   6 1778.88 166.493  -2
   0   0  -6 1778.88 166.493   1
   0   0  -8 109113. 778.545  -2
   0   0   8 109113. 778.545   1
   0   0 -10 79356.8 1151.23  -2
   0   0  10 79356.8 1151.23   1
   0   0  12 3293.74 514.589  -2
   0   0 -12 3293.74 514.589   1
   0   0  14 745.966 570.016  -2
   0   0 -14 745.966 570.016   1
   0  -1   1 7899.51 85.3847  -2
   0   1  -1 7899.51 85.3847   1
   0  -1  -2 2565.16 80.2007  -2
   0   1   2 2565.16 80.2007   1
   0   1  -3 19442.4 179.018  -2
   0  -1   3 19442.4 179.018   1
   0  -1  -4 262016. 843.646  -2
   0   1   4 262016. 843.646   1
   0   1  -5 572.328 83.1557  -2
   0  -1   5 572.328 83.1557   1
   0   1  -6 55557.6 368.681  -2
   0  -1   6 55557.6 368.681   1
   0  -1  -7 6828.77 189.693  -2
   0   1   7 6828.77 189.693   1
   0  -1   8 7170.35 225.582  -2
   0   1  -8 7170.35 225.582   1
   0  -1  -9 9611.09 275.879  -2
   0   1   9 9611.09 275.879   1
   0  -1  10 47664.0 555.300  -2
   0   1 -10 47664.0 555.300   1
   0   1 -11 132.578 209.812  -2
   0  -1  11 132.578 209.812   1
   0  -1 -12-12.3214 335.858  -2
   0   1  12-12.3214 335.858   1
   0  -1 -13 4293.28 495.356  -2
   0   1  13 4293.28 495.356   1
   0   1 -14 28574.0 1301.88  -2
   0  -1  14 28574.0 1301.88   1
   0   2   0 3620.24 101.984  -2
   0  -2   0 3620.24 101.984   1
   0  -2  -1 18372.3 149.972  -2
   0   2   1 18372.3 149.972   1
   0  -2   2 76508.4 342.300  -2
   0   2  -2 76508.4 342.300   1
   0  -2  -3 15669.2 182.811  -2
   0   2   3 15669.2 182.811   1
   0   2   4 1058.78 98.3062  -2
   0  -2  -4 1058.78 98.3062   1
   0  -2   5 42093.8 431.423  -2
   0   2  -5 42093.8 431.423   1
   0   2  -6 15560.0 193.497  -2
   0  -2   6 15560.0 193.497   1
   0   2  -7 62.9787 77.5710  -2
   0  -2   7 62.9787 77.5710   1
   0  -2  -8 32636.9 423.372  -2
   0   2   8 32636.9 423.372   1
   0   2   9 3317.20 228.002  -2
   0  -2  -9 3317.20 228.002   1
   0   2 -10 1199.16 185.197  -2
   0  -2  10 1199.16 185.197   1
   0   2  11 3202.09 250.680  -2
   0  -2 -11 3202.09 250.680   1
   0  -2 -12 1824.13 253.268  -2
   0   2  12 1824.13 253.268   1
   0  -2 -13 3989.43 425.957  -2
   0   2  13 3989.43 425.957   1
   0   2 -14 20384.9 887.202  -2
   0  -2  14 20384.9 887.202   1
   0   3   1 399187. 3390.24  -2
   0  -3  -1 399187. 3390.24   1
   0  -3   2 185153. 709.994  -2
   0   3  -2 185153. 709.994   1
   0   3  -3 45557.7 293.251  -2
   0  -3   3 45557.7 293.251   1
   0   3  -4 87625.7 509.928  -2
   0  -3   4 87625.7 509.928   1
   0  -3   5 17798.9 342.667  -2
   0   3  -5 17798.9 342.667   1
   0  -3  -6 70590.1 747.333  -2
   0   3   6 70590.1 747.333   1
   0   3  -7 5431.48 215.128  -2
   0  -3   7 5431.48 215.128   1
   0   3   8 19471.9 335.229  -2
   0  -3  -8 19471.9 335.229   1
   0  -3   9 627.345 152.199  -2
   0   3  -9 627.345 152.199   1
   0  -3  10 201.809 210.186  -2
   0   3 -10 201.809 210.186   1
   0  -3  11 329.041 222.091  -2
   0   3 -11 329.041 222.091   1
   0   3 -12 4833.32 371.527  -2
   0  -3  12 4833.32 371.527   1
   0   3 -13 7606.45 484.429  -2
   0  -3  13 7606.45 484.429   1
   0  -3 -14 1018.60 401.295  -2
   0   3  14 1018.60 401.295   1
   0  -4   0 175416. 844.148  -2
   0   4   0 175416. 844.148   1
   0  -4   1 18741.9 198.274  -2
   0   4  -1 18741.9 198.274   1
   0  -4   2 32584.3 345.370  -2
   0   4  -2 32584.3 345.370   1
   0  -4   3 171558. 727.360  -2
   0   4  -3 171558. 727.360   1
   0  -4   4 76.3608 122.878  -2
   0   4  -4 76.3608 122.878   1
   0   4  -5 118444. 790.036  -2
   0  -4   5 118444. 790.036   1
   0  -4   6 39289.6 529.389  -2
   0   4  -6 39289.6 529.389   1
   0  -4   7 11699.7 331.219  -2
   0   4  -7 11699.7 331.219   1
   0  -4  -8 76795.8 759.414  -2
   0   4   8 76795.8 759.414   1
   0   4  -9 1931.97 225.059  -2
   0  -4   9 1931.97 225.059   1
   0  -4  10 990.683 229.340  -2
   0   4 -10 990.683 229.340   1
   0  -4  11 115.975 231.403  -2
   0   4 -11 115.975 231.403   1
   0  -4 -12 9092.11 395.600  -2
   0   4  12 9092.11 395.600   1
   0   4 -13 1664.05 347.004  -2
   0  -4  13 1664.05 347.004   1
   0  -4 -14 6637.00 528.856  -2
   0   4  14 6637.00 528.856   1
   0  -5  -1 11361.6 170.589  -2
   0   5   1 11361.6 170.589   1
   0  -5   2 37205.4 326.459  -2
   0   5  -2 37205.4 326.459   1
   0   5   3 30500.1 322.941  -2
   0  -5  -3 30500.1 322.941   1
   0  -5  -4 255.916 105.351  -2
   0   5   4 255.916 105.351   1
   0  -5   5 8890.71 205.205  -2
   0   5  -5 8890.71 205.205   1
   0  -5   6 3696.33 204.529  -2
   0   5  -6 3696.33 204.529   1
   0  -5   7 48343.5 721.241  -2
   0   5  -7 48343.5 721.241   1
   0  -5  -8 4494.16 318.996  -2
   0   5   8 4494.16 318.996   1
   0   5  -9 955.743 224.988  -2
   0  -5   9 955.743 224.988   1
   0   5  10 2317.89 251.744  -2
   0  -5 -10 2317.89 251.744   1
   0  -5  11 14957.8 554.025  -2
   0   5 -11 14957.8 554.025   1
   0   5 -12 2203.33 301.670  -2
   0  -5  12 2203.33 301.670   1
   0  -5 -13 5981.17 444.250  -2
   0   5  13 5981.17 444.250   1
   0   5 -14 2523.97 774.682  -2
   0  -5  14 2523.97 774.682   1
   0   6   0 232576. 1074.06  -2
   0  -6   0 232576. 1074.06   1
   0  -6  -1 881.076 81.5657  -2
   0   6   1 881.076 81.5657   1
   0   6  -2 35277.2 331.710  -2
   0  -6   2 35277.2 331.710   1
   0   6  -3 163982. 759.747  -2
   0  -6   3 163982. 759.747   1
   0   6  -4 485.572 122.209  -2
   0  -6   4 485.572 122.209   1
   0   6   5 7364.41 225.853  -2
   0  -6  -5 7364.41 225.853   1
   0  -6   6 403.790 188.286  -2
   0   6  -6 403.790 188.286   1
   0  -6  -7 117014. 1041.68  -2
   0   6   7 117014. 1041.68   1
   0  -6  -8 6637.04 336.029  -2
   0   6   8 6637.04 336.029   1
   0  -6  -9 1664.40 267.943  -2
   0   6   9 1664.40 267.943   1
   0  -6 -10 450.175 200.785  -2
   0   6  10 450.175 200.785   1
   0  -6  11 5331.29 395.590  -2
   0   6 -11 5331.29 395.590   1
   0   6  12 134.914 282.245  -2
   0  -6 -12 134.914 282.245   1
   0  -6  13 5611.85 495.789  -2
   0   6 -13 5611.85 495.789   1
   0  -7   1 4777.15 139.104  -2
   0   7  -1 4777.15 139.104   1
   0  -7   2 77531.7 631.233  -2
   0   7  -2 77531.7 631.233   1
   0   7   3 56030.0 533.449  -2
   0  -7  -3 56030.0 533.449   1
   0  -7  -4 23927.8 260.908  -2
   0   7   4 23927.8 260.908   1
   0  -7  -5 53673.3 511.571  -2
   0   7   5 53673.3 511.571   1
   0  -7   6 15635.6 392.099  -2
   0   7  -6 15635.6 392.099   1
   0   7  -7 64842.0 790.033  -2
   0  -7   7 64842.0 790.033   1
   0  -7   8 12698.3 496.439  -2
   0   7  -8 12698.3 496.439   1
   0  -7   9 2563.60 319.899  -2
   0   7  -9 2563.60 319.899   1
   0  -7 -10 4809.00 339.880  -2
   0   7  10 4809.00 339.880   1
   0   7 -11 180.085 265.219  -2
   0  -7  11 180.085 265.219   1
   0   7 -12 309.153 326.028  -2
   0  -7  12 309.153 326.028   1
   0  -7  13 3898.51 506.911  -2
   0   7 -13 3898.51 506.911   1
   0   8   0 250270. 1236.03  -2
   0  -8   0 250270. 1236.03   1
   0  -8   1 94.1266 74.6286  -2
   0   8  -1 94.1266 74.6286   1
   0   8  -2 140.879 134.771  -2
   0  -8   2 140.879 134.771   1
   0   8  -3 38789.2 499.370  -2
   0  -8   3 38789.2 499.370   1
   0  -8  -4 3315.72 173.275  -2
   0   8   4 3315.72 173.275   1
   0   8  -5 1681.79 167.918  -2
   0  -8   5 1681.79 167.918   1
   0   8  -6 8849.77 412.688  -2
   0  -8   6 8849.77 412.688   1
   0   8  -7 3822.13 281.854  -2
   0  -8   7 3822.13 281.854   1
   0  -8   8 884.307 268.250  -2
   0   8  -8 884.307 268.250   1
   0  -8   9 8309.36 402.079  -2
   0   8  -9 8309.36 402.079   1
   0  -8  10 3129.71 359.200  -2
   0   8 -10 3129.71 359.200   1
   0  -8 -11 5684.43 438.624  -2
   0   8  11 5684.43 438.624   1
   0   8  12 5223.27 462.599  -2
   0  -8 -12 5223.27 462.599   1
   0   8  13 2443.56 584.047  -2
   0  -8 -13 2443.56 584.047   1
   0   9  -1 92632.4 670.989  -2
   0  -9   1 92632.4 670.989   1
   0   9   2 18512.8 403.509  -2
   0  -9  -2 18512.8 403.509   1
   0  -9   3 3698.72 226.077  -2
   0   9  -3 3698.72 226.077   1
   0   9   4 115976. 881.209  -2
   0  -9  -4 115976. 881.209   1
   0   9   5 159.067 162.852  -2
   0  -9  -5 159.067 162.852   1
   0  -9   6 111879. 986.052  -2
   0   9  -6 111879. 986.052   1
   0   9   7 631.272 275.669  -2
   0  -9  -7 631.272 275.669   1
   0   9  -8 80.5526 225.914  -2
   0  -9   8 80.5526 225.914   1
   0   9   9 38976.0 731.544  -2
   0  -9  -9 38976.0 731.544   1
   0   9  10 254.269 328.769  -2
   0  -9 -10 254.269 328.769   1
   0  -9  11 833.103 337.105  -2
   0   9 -11 833.103 337.105   1
   0   9 -12 480.246 359.499  -2
   0  -9  12 480.246 359.499   1
   0   9  13 10809.4 1649.12  -2
   0  -9 -13 10809.4 1649.12   1
   0 -10   0 4985.66 185.612  -2
   0  10   0 4985.66 185.612   1
   0  10   1 6544.78 216.768  -2
   0 -10  -1 6544.78 216.768   1
   0  10   2 19934.8 467.214  -2
   0 -10  -2 19934.8 467.214   1
   0 -10  -3 42297.7 528.933  -2
   0  10   3 42297.7 528.933   1
   0  10   4 46462.8 525.798  -2
   0 -10  -4 46462.8 525.798   1
   0 -10   5 7513.54 339.652  -2
   0  10  -5 7513.54 339.652   1
   0 -10   6 220.629 223.634  -2
   0  10  -6 220.629 223.634   1
   0  10  -7 990.207 278.909  -2
   0 -10   7 990.207 278.909   1
   0 -10  -8 48.3219 288.053  -2
   0  10   8 48.3219 288.053   1
   0  10   9 461.735 341.308  -2
   0 -10  -9 461.735 341.308   1
   0 -10  10 10303.5 555.290  -2
   0  10 -10 10303.5 555.290   1
   0  10 -11 255.428 358.780  -2
   0 -10  11 255.428 358.780   1
   0 -10  12 4273.56 500.967  -2
   0  10 -12 4273.56 500.967   1
   0  10  13 1072.44 911.653  -2
   0 -10 -13 1072.44 911.653   1
   0 -11  -1 24449.3 332.710  -2
   0  11   1 24449.3 332.710   1
   0 -11   2 23532.2 425.168  -2
   0  11  -2 23532.2 425.168   1
   0 -11   3 32442.5 493.340  -2
   0  11  -3 32442.5 493.340   1
   0  11   4 10495.3 299.136  -2
   0 -11  -4 10495.3 299.136   1
   0 -11  -5 28652.4 494.926  -2
   0  11   5 28652.4 494.926   1
   0  11  -6 229.922 279.901  -2
   0 -11   6 229.922 279.901   1
   0 -11  -7 268.618 270.570  -2
   0  11   7 268.618 270.570   1
   0 -11  -8 19170.3 982.407  -2
   0  11   8 19170.3 982.407   1
   0 -11   9 878.309 330.824  -2
   0  11  -9 878.309 330.824   1
   0 -11 -10 1744.95 354.165  -2
   0  11  10 1744.95 354.165   1
   0 -11  11 3325.34 456.909  -2
   0  11 -11 3325.34 456.909   1
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   2   7   5 17369.6 487.890   2
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   2   9   4 36651.4 614.087   2
   2   9   5 278.927 246.598   2
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   2   9   8 71.2851 249.386   2
   2   9   9 13536.0 495.546   2
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   2   9  12 75.6508 435.354   2
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   2  10 -10 3796.20 361.892   2
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   2  10  -3 15043.0 301.641   2
   2  10  -2 4861.71 194.090   2
   2  10  -1 3816.17 187.700   2
   2  10   0 2071.06 142.570   2
   2  10   1 1926.32 140.340   2
   2  10   2 9292.34 252.050   2
   2  10   3 16270.2 383.327   2
   2  10   4 21900.1 477.825   2
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   2  11 -11 1886.18 403.346   2
   2  11 -10 1387.89 362.719   2
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   2  11  -7 324.991 309.221   2
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   2  11  -3 13532.8 313.187   2
   2 -11  -2 6604.07 238.359   2
   2  11  -1 10636.0 269.074   2
   2  11   0 67.6611 133.011   2
   2  11   1 9391.27 254.779   2
   2  11   2 11986.9 394.706   2
   2  11   3 10538.8 422.476   2
   2  11   4 4433.78 352.615   2
   2  11   5 10646.8 470.482   2
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   2  11   7 248.485 301.514   2
   2  11   8 6614.18 455.815   2
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   2  12 -11 351.151 389.402   2
   2  12 -10 1381.73 395.189   2
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   2  12  -8 1255.42 397.186   2
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   2  12  -3 4332.40 257.917   2
   2  12  -2 5713.90 240.524   2
   2  12  -1 641.469 159.127   2
   2  12   0 69655.0 667.045   2
   2  12   1 1289.79 196.364   2
   2  12   2 4704.23 324.265   2
   2  12   3 4013.98 311.169   2
   2  12   4 27641.4 819.454   2
   2  12   5 19576.2 698.156   2
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   2  13  -9 1019.52 434.996   2
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   2 -13  -5 6613.64 459.487   2
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   2  13  -3 1024.99 228.388   2
   2  13  -2 115.262 197.818   2
   2  13  -1 4666.32 258.126   2
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   2  13   1 6251.50 311.038   2
  -2  13  -2 845.778 249.306   2
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   2  13   4 3858.20 319.773   2
   2  13   5 12307.5 781.056   2
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  -2  13  -7 1208.98 414.610   2
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   2  13   9 564.033 446.744   2
   2  13  10 10423.7 726.557   2
   2  14 -10 932.558 411.697   2
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  -2  14   6 281.396 466.351   2
  -2  14   5 1226.69 459.940   2
  -2  14   4 1458.67 348.999   2
  -2  14   3 1608.13 441.556   2
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   2  14  -1 151.962 210.908   2
   2  14   0 5953.67 386.285   2
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  -2  14  -3 841.500 279.994   2
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  -2  14  -5 954.883 342.687   2
  -2  14  -6 80.1723 509.413   2
  -2  14  -7 418.205 562.027   2
  -2  14  -8 242.851 368.371   2
  -2  14  -9 6164.30 541.055   2
   2  15  -9 9023.88 1278.51   2
   2  15  -8 349.290 831.903   2
   2  15  -7 909.652 775.332   2
  -2  15   6 271.341 493.601   2
   2  15  -5 523.091 451.874   2
  -2  15   4 1152.31 458.596   2
  -2  15   3 2687.38 413.137   2
  -2  15   2-61.4954 329.319   2
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  -2  15   0 92.1012 255.838   2
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  -2  15  -2 54.4207 266.417   2
  -2  15  -3 2763.42 420.980   2
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  -2  15  -5 465.767 358.116   2
  -2  15  -6-139.334 371.967   2
  -2  15  -7 1030.12 432.543   2
   2  15   8 109.396 493.445   2
  -2 -15  -9 7083.54 1103.78   2
  -2 -16   8 9632.07 826.602   2
   2  16  -7 325.791 895.022   2
   2  16  -6 3771.69 618.566   2
  -2  16   5 382.588 388.329   2
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  -2  16   3 152.786 491.840   2
  -2  16   2 4451.76 476.349   2
  -2  16   1 2785.67 435.645   2
   2  16   0 8037.64 467.058   2
  -2  16  -1 2658.42 368.060   2
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  -2  16  -3-34.2656 311.278   2
  -2  16  -4 523.506 327.399   2
  -2  16  -5 388.247 431.762   2
  -2  16  -6 2732.58 465.142   2
   2  16   7 141.070 453.989   2
  -2 -16  -8 9921.82 1114.87   2
   2  17  -6 2717.32 933.907   2
   2  17  -5-65.6338 793.114   2
  -2  17   4 618.683 541.953   2
  -2  17   3 5237.60 684.628   2
   2  17  -2 8489.79 1144.20   2
  -2  17   1 864.633 383.847   2
  -2  17   0 92.7354 386.138   2
   2  17   1 206.973 331.877   2
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  -2  17  -3 5013.69 459.546   2
  -2  17  -4 855.235 483.594   2
  -2  17  -5-131.480 578.217   2
  -2  17  -6 2412.22 546.437   2
   2  18  -5 8477.86 1263.62   2
  -2  18   4 213.158 567.947   2
   2  18  -3 20169.8 1645.99   2
   2  18  -2 1011.40 844.327   2
  -2  18   1 271.908 407.027   2
  -2  18   0-132.211 408.047   2
  -2  18  -1-13.3360 346.222   2
  -2  18  -2 2114.26 409.142   2
   2  18   3 19369.1 811.458   2
  -2  18  -4-23.0792 575.479   2
   2  18   5 5126.77 794.032   2
   2  19  -2 173.440 897.918   2
   2  19  -1 2848.51 994.319   2
  -2  19   0 23.5768 426.846   2
  -2  19  -1 2003.84 481.899   2
  -2  19  -2 716.188 543.207   2
   2  19   3 153.567 749.259   2
  -2  20   0 438.357 889.322   2
  -3   0  13 463.140 538.372   2
  -3   0  11 9413.91 527.121   2
  -3   0   9 1477.09 290.550   2
  -3   0   7 16388.9 340.681   2
  -3   0   5 26153.0 322.430   2
   3   0  -3 165049. 722.766   2
  -3   0   1 1535.91 128.670   2
   3   0   1 3727.15 139.804   2
   3   0   3 122778. 738.374   2
   3   0   5 18102.1 334.702   2
   3   0   7 1647.58 270.642   2
  -3   0  -9 1227.35 368.670   2
  -3   0 -11 1190.46 511.910   2
  -4   0  12 845.671 534.842   2
  -4   0  10 28182.8 1471.89   2
   4   0  -8 31237.0 772.755   2
  -4   0   6 1251.60 136.795   2
   4   0  -4 45155.5 564.714   2
   4   0  -2 18616.3 470.070   2
   4   0   0 973111. 8189.88   2
   4   0   2 11468.2 284.657   2
   4   0   4 18084.9 357.457   2
   4   0   6 1459.24 214.077   2
   4   0   8 14849.8 522.060   2
   4   0  10 9612.36 646.733   2
   4   0  12 691.823 463.861   2
  -4   1  13 888.173 385.963   2
  -4   1  12 42.7483 344.796   2
  -4   1  11-51.6409 385.925   2
  -4   1  10 11404.7 567.602   2
  -4   1   9 1423.98 263.911   2
   4  -1  -8 2291.51 240.674   2
  -4  -1   7 430.579 163.506   2
   4   1  -6 7502.10 205.328   2
   4   1  -5 383.101 108.807   2
   4  -1  -4 30871.8 363.108   2
   4  -1  -3 2053.55 127.332   2
  -4   1   2 168.236 107.117   2
   4   1  -1 2881.08 149.014   2
   4   1   0 3080.17 113.796   2
   4   1   1 542.196 77.4775   2
   4   1   2 2007.37 122.735   2
   4   1   3 1629.22 158.177   2
   4   1   4 15337.1 257.201   2
   4   1   5 44.8990 164.980   2
   4   1   6 9666.55 270.682   2
  -4  -1  -7 2537.55 265.462   2
  -4  -1  -8 2194.14 256.309   2
   4   1   9 809.193 225.341   2
   4   1  10 13134.5 608.898   2
  -4  -1 -11 67.6761 290.147   2
  -4   1 -12-216.632 324.015   2
   4   2 -14 6010.22 1242.05   2
  -4   2  13 620.980 387.416   2
  -4   2  12 879.709 365.596   2
  -4   2  11 1113.54 341.788   2
   4   2 -10 169.314 215.242   2
   4  -2  -9 1469.56 267.545   2
   4  -2  -8 2432.01 254.653   2
  -4   2   7 52.1975 138.177   2
   4  -2  -6 2762.74 175.647   2
   4  -2  -5 7192.29 228.588   2
   4  -2  -4 840.433 116.304   2
   4  -2  -3 605.825 122.051   2
   4   2  -2 17206.4 261.570   2
   4   2  -1 465.674 64.5112   2
   4   2   0 828.339 94.8503   2
   4   2   1 2282.01 116.450   2
   4   2   2 1179.38 111.422   2
   4   2   3 2211.60 160.112   2
   4   2   4 102.668 182.983   2
   4   2   5 4108.54 240.197   2
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  -4  -2  -7 455.096 189.645   2
   4   2   8 6004.29 327.467   2
  -4  -2  -9 369.653 232.687   2
  -4   2 -10 414.665 251.252   2
  -4   2 -11 851.006 340.522   2
   4   2  12 398.885 352.807   2
  -4   3  13 4674.30 448.231   2
  -4   3  12 923.942 330.724   2
   4   3 -11 64.6558 227.346   2
  -4   3  10 22.9367 254.649   2
  -4   3   9 31.5940 247.104   2
   4  -3  -8 5880.45 314.123   2
  -4   3   7 328.237 154.894   2
  -4   3   6 11980.4 316.456   2
   4  -3  -5 3475.48 215.244   2
   4   3  -4 7048.77 231.652   2
  -4   3   3 2966.94 188.866   2
   4   3  -2 11551.8 210.983   2
   4   3  -1 35702.8 336.487   2
   4   3   0 286.875 105.352   2
   4   3   1 23596.7 279.746   2
   4   3   2 16107.7 223.252   2
   4   3   3 2430.87 160.945   2
   4   3   4 6898.59 246.090   2
   4   3   5 552.469 168.094   2
   4   3   6 4753.25 255.771   2
   4   3   7 2175.15 248.349   2
  -4  -3  -8 3248.96 281.531   2
   4   3   9 969.742 248.043   2
   4   3  10-58.8242 321.244   2
  -4   3 -11 219.504 361.581   2
   4   3  12 524.487 463.586   2
  -4   4  13 675.630 366.340   2
  -4   4  12 2495.57 360.297   2
   4   4 -11 4.11540 229.069   2
  -4   4  10 131.421 233.049   2
  -4   4   9 815.190 336.414   2
  -4   4   8 22804.9 473.700   2
  -4   4   7 2145.72 187.213   2
  -4   4   6 6535.40 278.868   2
  -4   4   5 22436.9 446.649   2
   4   4  -4 981.881 162.305   2
   4   4  -3 20463.1 329.908   2
   4   4  -2 1409.70 133.435   2
   4   4  -1 2554.02 180.701   2
   4   4   0 14165.3 257.402   2
  -4  -4  -1 526.695 109.714   2
   4   4   2 3216.03 168.992   2
   4   4   3 14266.9 293.515   2
   4   4   4 172.329 161.400   2
   4   4   5 10660.1 279.822   2
   4   4   6 3688.70 253.708   2
   4   4   7 1956.15 234.919   2
   4   4   8 18213.0 518.915   2
   4   4   9 954.488 271.307   2
   4   4  10-35.2328 282.976   2
  -4   4 -11-144.694 291.781   2
   4   4  12 4233.73 1078.62   2
  -4   5  13 1064.08 756.339   2
  -4   5  12 383.383 288.380   2
  -4   5  11 4797.89 465.940   2
  -4   5  10 596.073 283.378   2
   4   5  -9 468.958 207.398   2
  -4   5   8 1060.90 176.662   2
  -4   5   7 16253.9 391.877   2
  -4   5   6 1918.50 187.922   2
   4  -5  -5 109.060 149.877   2
  -4   5   4 61.6480 188.106   2
   4   5  -3 4938.33 212.230   2
   4   5  -2 5459.39 200.706   2
   4   5  -1 1832.26 121.142   2
   4   5   0 34.3041 102.730   2
   4   5   1 606.603 118.557   2
   4   5   2 4401.27 169.592   2
   4   5   3 5754.94 211.612   2
   4   5   4-21.2479 164.128   2
   4   5   5 1769.69 222.592   2
   4   5   6 1060.82 233.411   2
   4   5   7 7978.88 345.006   2
   4   5   8 583.029 285.767   2
   4   5   9-11.0014 299.891   2
   4   5  10 163.806 307.996   2
   4   5  11 2449.68 462.439   2
   4  -5  12 360.704 708.901   2
  -4   6  12 23.5109 361.177   2
  -4   6  11 1943.43 386.396   2
  -4   6  10 730.922 290.523   2
  -4   6   9 24.8554 197.103   2
  -4   6   8 757.282 182.319   2
  -4   6   7 32937.2 492.361   2
  -4   6   6 125.246 161.788   2
  -4   6   5 499.176 154.179   2
  -4   6   4 123.576 134.019   2
   4   6  -3 19341.6 294.067   2
   4   6  -2 8004.80 227.835   2
   4   6  -1 1279.27 123.476   2
   4   6   0 16451.8 267.971   2
   4   6   1 76.7250 108.077   2
   4   6   2 1732.21 149.059   2
   4   6   3 16389.3 308.779   2
   4   6   4 10.2138 171.129   2
   4   6   5 995.216 197.872   2
   4   6   6 763.827 297.587   2
   4   6   7 23541.2 524.976   2
   4   6   8 763.192 302.922   2
   4   6   9 557.924 306.594   2
   4   6  10 26.0247 331.262   2
   4   6  11 2238.60 577.192   2
   4  -6  12 40.3203 700.626   2
   4  -7 -13 534.918 644.772   2
  -4   7  12 146.193 364.041   2
  -4   7  11-132.433 356.591   2
   4  -7 -10 1388.05 275.205   2
  -4   7   9 290.102 197.450   2
  -4   7   8 4390.02 284.696   2
  -4   7   7 14308.8 328.231   2
  -4   7   6 5794.85 272.278   2
  -4   7   5 8079.31 245.768   2
  -4   7   4 3148.71 191.336   2
  -4   7   3 7951.62 283.178   2
  -4   7   2 9146.79 311.147   2
   4   7  -1 2041.14 214.169   2
   4   7   0-26.5065 161.096   2
   4   7   1 244.940 124.363   2
   4   7   2 12944.8 285.120   2
   4   7   3 8147.38 288.680   2
   4   7   4 4016.09 233.956   2
   4  -7   5 6293.12 291.220   2
   4   7   6 1627.98 281.860   2
   4   7   7 18171.1 537.847   2
   4   7   8 1920.49 401.706   2
   4   7   9 1072.94 383.850   2
   4   7  10 1886.15 428.961   2
   4   7  11 296.796 416.446   2
   4  -8 -12 3806.54 549.969   2
   4  -8 -11 958.813 293.451   2
   4  -8 -10 1503.11 286.598   2
  -4   8   9 2355.61 247.570   2
  -4   8   8 701.818 248.409   2
  -4   8   7 1351.91 200.592   2
  -4   8   6 3849.27 234.481   2
   4   8  -5 538.070 175.499   2
  -4   8   4 662.656 176.608   2
  -4   8   3 5077.85 272.891   2
   4   8  -2 5.19952 178.754   2
   4   8  -1 440.260 195.759   2
   4   8   0 26816.9 579.935   2
  -4   8  -1 137.358 152.129   2
   4   8   2 29.3025 146.440   2
   4   8   3 6619.90 260.099   2
  -4   8  -4 485.555 205.497   2
  -4   8  -5 462.569 209.513   2
  -4   8  -6 722.614 216.882   2
  -4   8  -7 525.112 266.223   2
   4   8   8 875.101 324.019   2
   4   8   9 1177.17 412.567   2
   4   8  10 266.448 404.741   2
  -4  -8 -11 1705.32 442.436   2
  -4   9  12-287.109 494.432   2
   4  -9 -11 587.275 271.616   2
  -4   9  10 194.368 230.316   2
  -4   9   9 13417.6 441.536   2
  -4   9   8-100.590 229.239   2
  -4   9   7 1027.35 230.897   2
   4  -9  -6 25315.6 534.530   2
  -4   9   5 387.147 202.507   2
  -4   9   4 24727.2 444.426   2
   4   9  -3 162.183 296.084   2
   4  -9  -2 1834.08 290.250   2
   4   9  -1 12178.5 376.224   2
   4   9   0 1257.78 224.964   2
   4   9   1 6585.83 328.188   2
  -4   9  -2 3588.33 343.732   2
   4   9   3 230.286 176.767   2
   4   9   4 14868.8 402.024   2
   4   9   5 392.977 225.842   2
   4   9   6 22128.8 575.079   2
  -4   9  -7-73.6226 270.345   2
   4   9   8-288.663 381.282   2
   4   9   9 6130.46 563.228   2
   4   9  10 254.392 414.618   2
  -4   9 -11 137.810 763.503   2
   4 -10 -11 179.808 359.451   2
  -4  10  10 3673.50 327.104   2
  -4  10   9 256.441 271.077   2
  -4  10   8 338.466 255.517   2
  -4  10   7 322.408 303.708   2
   4  10  -6 947.670 289.622   2
   4 -10  -5 1059.06 240.960   2
  -4  10   4 4291.89 283.458   2
   4  10  -3 6362.99 503.989   2
  -4 -10   2 708.800 265.344   2
   4  10  -1 3063.46 262.718   2
  -4  10   0 1841.90 303.982   2
  -4  10  -1 981.862 328.070   2
   4  10   2 4795.38 387.425   2
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   5   0   7-365.715 645.506   2
   5   0   9-179.916 515.483   2
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   5   3   2 5968.27 262.703   2
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   5   3   5 2431.66 225.103   2
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   5   3   9 2787.54 327.254   2
   5   3  10 4927.41 510.582   2
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   5   4   1 862.776 172.862   2
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   5   6   6 267.693 264.133   2
   5   6   7 27.9838 267.848   2
   5   6   8 23776.8 725.884   2
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   5   8   2 62.6970 204.094   2
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   5   8   4 15.4222 245.942   2
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   5  11   4 2951.44 511.659   2
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   5  12   1 16691.7 748.646   2
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   5  12   4-111.863 394.517   2
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   5  13   2 8926.79 636.240   2
   5  13   3 1268.19 471.383   2
   5  13   4 5891.36 533.941   2
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   5  13   6 100.680 555.584   2
   5 -13   7 418.042 823.321   2
   5 -14  -7 2325.74 471.937   2
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   5  14  -2 5209.80 530.262   2
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   5  15  -1 2332.64 478.570   2
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   5  15   4 684.578 786.037   2
   5  16  -4 1299.62 1023.27   2
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   7   0   3 8391.58 1118.54   2
   7   0   5 3148.46 897.654   2
  -7   0  -7-111.178 522.195   2
  -7   1   8 367.133 587.719   2
  -7   1   7 2852.80 813.225   2
  -7   1   6 2084.02 473.004   2
  -7   1   5 2472.82 467.632   2
  -7   1   2 1920.24 431.910   2
   7   1   2 1457.85 779.837   2
   7   1   3-63.1884 443.432   2
   7   1   4-99.1334 464.055   2
   7   1   5 1344.16 582.927   2
  -7  -1  -6 3488.06 544.493   2
  -7  -1  -7 2200.73 544.023   2
  -7  -1  -8 269.600 527.822   2
   7  -2 -10 565.546 493.707   2
  -7   2   8 326.425 641.211   2
  -7   2   7 3580.99 549.317   2
  -7  -2   5 315.492 613.942   2
  -7   2   4 511.242 554.888   2
  -7   2   3 723.624 547.007   2
   7   2   1 772.332 669.373   2
   7   2   2 439.984 436.224   2
   7   2   3 4827.70 614.624   2
   7   2   4 101.522 446.737   2
   7   2   5 412.091 504.715   2
   7   2   6 327.983 885.917   2
   7   2   7 1362.52 950.313   2
  -7   3  10 3290.65 812.955   2
  -7   3   9 4107.65 832.716   2
  -7   3   7 2524.59 746.507   2
  -7   3   2 3159.51 680.547   2
   7   3   0 58.2852 575.651   2
   7   3   1 1516.81 480.688   2
   7   3   2 1127.28 471.235   2
   7   3   3 110.288 458.338   2
   7   3   4 16.2334 467.739   2
   7   3   5 798.544 548.521   2
   7   3   6 1475.32 890.440   2
   7   3   7 397.140 940.291   2
   7   4  -8 1862.76 713.719   2
  -7   4   7 2578.60 500.186   2
   7   4  -6 1036.83 548.443   2
  -7  -4   3 2200.18 644.348   2
  -7  -4   2 701.881 588.544   2
   7   4   0 2278.20 503.946   2
   7   4   1 425.373 443.933   2
   7   4   2 138.595 459.332   2
   7   4   3 4268.55 503.496   2
   7   4   4 755.666 407.752   2
   7   4   5 778.074 424.656   2
   7   4   6-111.307 562.691   2
   7   4   7 1003.67 605.499   2
   7  -5  -9 5694.03 555.721   2
  -7   5   8-187.257 462.674   2
   7   5  -7 3961.07 756.352   2
   7   5  -6 5189.07 770.410   2
  -7  -5   2 6438.03 620.350   2
   7   5  -1 5782.56 907.566   2
   7   5   0 4.24820 353.347   2
   7   5   1 2294.43 425.838   2
   7   5   2 536.359 388.130   2
   7   5   3 357.997 398.308   2
   7   5   4 242.036 401.987   2
   7   5   5 57.9628 432.428   2
   7   5   6 3737.25 674.945   2
  -7   5  -7 1766.85 812.297   2
   7   6  -9 406.461 653.886   2
   7   6  -8 12906.2 845.086   2
   7   6  -7 216.583 408.390   2
   7   6  -6 340.084 366.998   2
   7   6  -5-111.558 650.535   2
   7   6  -4 3209.18 804.745   2
   7   6  -3 790.983 677.148   2
  -7   6   2 322.485 425.496   2
   7   6  -1 390.626 433.968   2
   7   6   0 482.916 293.761   2
   7   6   1 770.142 384.777   2
   7   6   2 32.1244 387.604   2
   7   6   3-11.5059 391.419   2
   7   6   4 5398.67 568.165   2
   7   6   5-27.9846 446.034   2
   7   6   6 159.375 584.393   2
   7   7  -9 98.1567 687.994   2
   7   7  -8 190.938 398.008   2
   7   7  -7 121.809 483.735   2
   7   7  -6 9005.71 736.384   2
   7   7  -5-63.8532 692.814   2
   7   7  -4 691.633 446.697   2
   7   7  -3-27.3075 652.427   2
   7   7  -2 5890.77 970.954   2
   7   7  -1 288.436 345.298   2
   7   7   0 715.588 375.304   2
   7   7   1 146.002 376.731   2
   7   7   2 4542.03 513.045   2
   7   7   3 305.025 407.928   2
   7   7   4 1185.05 474.070   2
   7   7   5 351.117 358.351   2
   7   7   6 2613.38 508.478   2
   7   8  -8 304.429 385.301   2
   7   8  -7 4324.51 642.140   2
  -7   8   6 552.378 370.701   2
   7   8  -5 1244.50 753.956   2
   7   8  -4-164.432 740.333   2
   7   8  -3 930.355 712.158   2
   7   8  -2 211.667 352.000   2
   7   8  -1 1708.53 507.946   2
   7   8   0 558.220 481.522   2
   7   8   1 835.108 501.715   2
   7   8   2 103.023 416.201   2
   7   8   3 630.096 430.682   2
   7   8   4-182.907 460.969   2
   7   8   5 358.094 470.523   2
   7   8   6-382.585 949.462   2
   7   9  -8-261.784 773.094   2
  -7  -9   7 5533.95 765.141   2
   7   9  -6 2102.43 548.351   2
   7   9  -5 5194.82 1026.86   2
   7   9  -4-65.7437 791.743   2
   7   9  -3 3266.43 976.104   2
   7   9  -2 2351.48 543.693   2
   7   9  -1 154.301 488.002   2
   7   9   0 44.4733 490.481   2
   7   9   1 1778.20 564.075   2
   7   9   2 1657.38 458.361   2
   7   9   3 515.069 463.856   2
   7   9   4 165.642 473.533   2
   7   9   5 1110.06 684.339   2
   7  10  -7 387.003 784.933   2
   7  10  -6 575.296 806.469   2
   7  10  -5-308.495 822.223   2
   7  10  -4 1026.79 834.113   2
   7  10  -3-213.194 885.752   2
  -7  10   2 196.158 495.724   2
   7  10  -1 898.553 528.213   2
   7  10   0 9159.10 827.102   2
  -7  10  -1 402.067 537.958   2
   7  10   2-9.45533 564.567   2
   7  10   3 1739.21 504.626   2
   7  10   4 232.384 640.539   2
  -7  11   7-343.348 692.661   2
  -7  11   6 5577.32 584.741   2
   7  11  -5 64.7994 916.367   2
   7  11  -4 1532.58 971.717   2
   7  11  -3 4868.85 1103.87   2
   7  11  -2 671.410 407.168   2
   7  11  -1 1992.99 605.936   2
  -7  11   0 61.2647 414.601   2
   7  11   1 878.292 610.741   2
   7  11   2 2959.12 702.215   2
   7  11   3 1492.76 915.086   2
   7  11   4 208.747 908.723   2
  -7  12   3 3140.81 844.177   2
  -7  12   2 777.880 443.631   2
  -7  12   1 7921.40 763.653   2
  -7  12   0 1799.19 795.057   2
  -7  12  -1 9432.38 1155.13   2
  -7  13   1 1041.97 739.940   2
   8   0  -8 6292.89 1177.26   2
  -8   0   6 996.456 627.794   2
  -8   0   4 6668.06 814.576   2
  -8   0   2 1668.45 712.391   2
  -8   0   0 79761.0 1989.40   2
   8   0   2 2471.16 696.143   2
   8   0   4 1438.49 735.596   2
   8   1   2 541.089 645.999   2
   8   1   3 331.344 620.450   2
   8   1   4 651.302 403.100   2
  -8   1  -5-406.063 626.434   2
  -8   2   6 664.750 697.009   2
  -8  -2   4 41.3311 691.491   2
  -8  -2   0 748.674 620.629   2
   8   2   2-182.222 707.118   2
   8   2   3 227.412 538.164   2
   8   2   4-184.797 558.494   2
  -8   3   1 2937.37 757.297   2
   8   3   0 293.845 695.501   2
   8   3   1 1123.68 763.925   2
   8   3   2 1314.25 555.921   2
   8   3   3 293.114 551.179   2
   8   3   4 860.944 590.129   2
  -8   3  -6 240.139 611.060   2
   8   4  -1 208.440 715.563   2
   8   4   0 559.171 781.822   2
   8   4   1 179.433 527.325   2
   8   4   2 26.5771 526.520   2
   8   4   3 1048.67 582.736   2
   8   4   4 409.343 539.113   2
  -8   5   5-63.2720 693.244   2
   8   5  -3 1296.35 801.456   2
   8   5  -2 1374.91 545.970   2
   8   5  -1 220.014 747.436   2
   8   5   0 346.775 732.153   2
   8   5   1 40.5881 506.655   2
   8   5   2 673.251 584.576   2
   8   5   3 1268.70 607.549   2
   8   5   4 69.7222 641.200   2
   8   6  -6 392.262 820.531   2
   8   6  -5 58.8527 783.075   2
   8   6  -4 598.567 789.321   2
   8   6  -3 3910.24 929.923   2
   8   6  -2 1370.51 809.528   2
   8   6  -1 939.758 816.191   2
   8   6   0 861.704 418.855   2
  -8  -6  -1 436.265 473.769   2
   8   6   2 76.8751 581.635   2
   8   6   3 1099.89 642.813   2
   8   6   4-126.381 679.454   2
   8   7  -5 1096.68 865.334   2
   8   7  -4 370.097 818.039   2
  -8   7   3 966.927 545.688   2
   8   7  -2 1529.92 819.620   2
   8   7  -1-48.1601 545.809   2
   8   7   0-151.059 892.511   2
   8   7   1 419.472 866.494   2
   8   7   2 1864.43 972.031   2
   8   7   3 1377.16 952.474   2
  -8   8   4-126.263 730.140   2
   8   8  -2 267.559 855.846   2
   8   8  -1-2.68169 868.759   2
   8   8   0 2863.94 1109.17   2
  -8   8  -1 714.639 655.279   2
   8   8   3 445.148 949.081   2
;
_shelx_hkl_checksum              68465
_shelx_res_file
;
TITL exp_656_13_105_00_twin1_hklf4_a.res in P2(1)/n
 hx1_105k.res created by SHELXL-2016/4 at 20:29:45 on 08-Apr-2019
REM Old TITL exp_656_13_105_00_twin1_hklf4 in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.237, Rweak 0.073, Alpha 0.092, Orientation as input
REM Formula found by SHELXT: C9 N O5
REM Instructions for potential hydrogen bonds
CELL 0.71073 6.1381 13.7467 10.0349 90 95.813 90
ZERR 4 0.0004 0.0008 0.0005 0 0.005 0
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. 50 0 0
PLAN  20
TEMP 105.01(11)
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
HTAB
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\hx1_105k.hkl">
REM </olex2.extras>
WGHT    0.042200
BASF   0.50446
FVAR       9.17942
O6    4    0.247376    0.791733    0.775110    11.00000    0.02715    0.01374 =
         0.01572   -0.00340    0.00284    0.00017
N1    3    0.247002    0.625353    0.752541    11.00000    0.02279    0.01326 =
         0.01248    0.00100    0.00245    0.00056
H1    2    0.245730    0.617569    0.849604    11.00000   -1.20000
N3    3    0.253324    0.539131    0.548922    11.00000    0.01992    0.01102 =
         0.01539   -0.00010    0.00178   -0.00005
N7    3    0.255770    0.788455    0.464806    11.00000    0.01941    0.01181 =
         0.01460    0.00075    0.00234   -0.00059
H7    2    0.254691    0.854953    0.482876    11.00000    0.03611
N9    3    0.261423    0.649793    0.360952    11.00000    0.01936    0.01465 =
         0.01267   -0.00163    0.00253   -0.00016
H9    2    0.263548    0.606217    0.299453    11.00000    0.03497
C2    1    0.248848    0.542337    0.679325    11.00000    0.02088    0.01138 =
         0.01717   -0.00006    0.00145   -0.00017
H2    2    0.249297    0.483569    0.728322    11.00000   -1.20000
C4    1    0.255233    0.629317    0.494449    11.00000    0.01398    0.01462 =
         0.01239   -0.00059    0.00145    0.00009
C5    1    0.251566    0.716263    0.559808    11.00000    0.01473    0.01233 =
         0.01390    0.00074    0.00198   -0.00033
C6    1    0.247888    0.720090    0.701596    11.00000    0.01539    0.01305 =
         0.01496    0.00027    0.00169    0.00047
C8    1    0.261139    0.746519    0.345730    11.00000    0.01760    0.01664 =
         0.01534    0.00045    0.00296   -0.00029
H8    2    0.262476    0.783460    0.257463    11.00000    0.03017
N11   3    0.255495    0.533246    0.068571    11.00000    0.02375    0.01392 =
         0.01276   -0.00038    0.00191    0.00117
O11   4    0.255540    0.623159    0.054308    11.00000    0.03988    0.00957 =
         0.01920    0.00098    0.00319    0.00054
O12   4    0.245705    0.479029   -0.033414    11.00000    0.03606    0.01502 =
         0.01192   -0.00210    0.00336   -0.00028
O13   4    0.264262    0.495517    0.182625    11.00000    0.03757    0.01692 =
         0.01061    0.00247    0.00274    0.00161
O1    4    0.244206    0.343882    0.434225    11.00000    0.02630    0.01366 =
         0.01728   -0.00112    0.00299   -0.00069
H1A   2    0.246173    0.312983    0.509517    11.00000    0.04209
H1B   2    0.244860    0.405631    0.455976    11.00000    0.04383
HKLF 5
REM  exp_656_13_105_00_twin1_hklf4_a.res in P2(1)/n
REM R1 =  0.0387 for    3966 Fo > 4sig(Fo)  and  0.0623 for all    5823 data
REM    163 parameters refined using      0 restraints
END
WGHT      0.0422      0.0000
REM Instructions for potential hydrogen bonds
HTAB N1 N11_$1
HTAB N1 O11_$1
HTAB N1 O12_$1
HTAB N7 N11_$2
HTAB N7 O12_$2
HTAB N7 O13_$2
HTAB N9 N11
HTAB N9 O11
HTAB N9 O13
HTAB C2 O6_$3
HTAB C2 O12_$1
HTAB C8 O1_$2
HTAB O1 O6_$3
HTAB O1 N3
REM Highest difference peak  0.396,  deepest hole -0.326,  1-sigma level  0.058
Q1    1   0.2638  0.6662  0.5427  11.00000  0.05    0.40
Q2    1   0.2654  0.6392  0.4308  11.00000  0.05    0.33
Q3    1   0.2767  0.7318  0.6324  11.00000  0.05    0.30
Q4    1   0.2484  0.5540  0.6145  11.00000  0.05    0.29
Q5    1   0.2569  0.6729  0.7362  11.00000  0.05    0.27
Q6    1   0.2461  0.5808  0.5232  11.00000  0.05    0.26
Q7    1   0.2690  0.5879  0.7127  11.00000  0.05    0.26
Q8    1   0.3049  0.7640  0.4135  11.00000  0.05    0.25
Q9    1   0.2432  0.7748  0.3986  11.00000  0.05    0.24
Q10   1   0.2240  0.4854 -0.0944  11.00000  0.05    0.24
Q11   1   0.2424  0.4996  0.4891  11.00000  0.05    0.24
Q12   1   0.2613  0.6983  0.3549  11.00000  0.05    0.23
Q13   1   0.2837  0.6407  0.1331  11.00000  0.05    0.22
Q14   1   0.2324  0.7829  0.7022  11.00000  0.05    0.22
Q15   1   0.2672  0.7580  0.7431  11.00000  0.05    0.21
Q16   1   0.2602  0.7547  0.5199  11.00000  0.05    0.20
Q17   1   0.2564  0.7413  0.7757  11.00000  0.05    0.20
Q18   1   0.4097  0.8833  0.5439  11.00000  0.05    0.20
Q19   1   0.2159  0.6255  0.7853  11.00000  0.05    0.19
Q20   1   0.2828  0.5207  0.2377  11.00000  0.05    0.19
;
_shelx_res_checksum              22573
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 0.24738(14) 0.79173(6) 0.77511(8) 0.0188(2) Uani d 1
N N1 0.24700(17) 0.62535(7) 0.75254(10) 0.0161(2) Uani d 1
H H1 0.246(2) 0.6176(10) 0.8496(15) 0.019 Uiso d 1
N N3 0.25332(17) 0.53913(7) 0.54892(10) 0.0154(2) Uani d 1
N N7 0.25577(17) 0.78846(7) 0.46481(10) 0.0152(2) Uani d 1
H H7 0.255(2) 0.8550(12) 0.4829(17) 0.036(5) Uiso d 1
N N9 0.26142(17) 0.64979(8) 0.36095(10) 0.0155(2) Uani d 1
H H9 0.264(3) 0.6062(12) 0.2995(18) 0.035(5) Uiso d 1
C C2 0.2488(2) 0.54234(9) 0.67932(12) 0.0165(3) Uani d 1
H H2 0.249(2) 0.4836(10) 0.7283(14) 0.020 Uiso d 1
C C4 0.25523(18) 0.62932(9) 0.49445(11) 0.0137(2) Uani d 1
C C5 0.25157(19) 0.71626(8) 0.55981(12) 0.0136(2) Uani d 1
C C6 0.24789(19) 0.72009(8) 0.70160(12) 0.0145(2) Uani d 1
C C8 0.2611(2) 0.74652(9) 0.34573(13) 0.0164(2) Uani d 1
H H8 0.262(2) 0.7835(11) 0.2575(16) 0.030(4) Uiso d 1
N N11 0.25550(18) 0.53325(8) 0.06857(10) 0.0168(2) Uani d 1
O O11 0.25554(16) 0.62316(6) 0.05431(9) 0.0229(2) Uani d 1
O O12 0.24570(16) 0.47903(6) -0.03341(8) 0.0209(2) Uani d 1
O O13 0.26426(16) 0.49552(6) 0.18263(8) 0.0217(2) Uani d 1
O O1 0.24421(16) 0.34388(7) 0.43422(10) 0.0190(2) Uani d 1
H H1A 0.246(3) 0.3130(13) 0.510(2) 0.042(5) Uiso d 1
H H1B 0.245(3) 0.4056(15) 0.4560(17) 0.044(5) 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 0.0271(5) 0.0137(4) 0.0157(4) 0.0002(4) 0.0028(3) -0.0034(3)
N1 0.0228(5) 0.0133(5) 0.0125(4) 0.0006(4) 0.0024(4) 0.0010(4)
N3 0.0199(5) 0.0110(4) 0.0154(5) 0.0000(4) 0.0018(4) -0.0001(4)
N7 0.0194(5) 0.0118(4) 0.0146(5) -0.0006(4) 0.0023(4) 0.0007(4)
N9 0.0194(5) 0.0146(5) 0.0127(5) -0.0002(4) 0.0025(4) -0.0016(4)
C2 0.0209(7) 0.0114(5) 0.0172(6) -0.0002(5) 0.0015(5) -0.0001(5)
C4 0.0140(6) 0.0146(5) 0.0124(5) 0.0001(5) 0.0015(4) -0.0006(4)
C5 0.0147(5) 0.0123(5) 0.0139(5) -0.0003(5) 0.0020(4) 0.0007(4)
C6 0.0154(6) 0.0130(5) 0.0150(5) 0.0005(5) 0.0017(4) 0.0003(5)
C8 0.0176(6) 0.0166(6) 0.0153(6) -0.0003(5) 0.0030(4) 0.0005(5)
N11 0.0237(5) 0.0139(5) 0.0128(5) 0.0012(4) 0.0019(4) -0.0004(4)
O11 0.0399(5) 0.0096(4) 0.0192(5) 0.0005(4) 0.0032(4) 0.0010(4)
O12 0.0361(5) 0.0150(4) 0.0119(4) -0.0003(4) 0.0034(4) -0.0021(3)
O13 0.0376(5) 0.0169(4) 0.0106(4) 0.0016(4) 0.0027(4) 0.0025(4)
O1 0.0263(5) 0.0137(4) 0.0173(4) -0.0007(4) 0.0030(4) -0.0011(4)
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
0 -1 -1 0.0420
0 -1 1 0.0749
0 1 -1 0.0749
0 1 1 0.0420
-1 0 0 0.0498
1 0 0 0.0498
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 N1 H1 116.6(9)
C2 N1 C6 125.73(11)
C6 N1 H1 117.7(9)
C2 N3 C4 111.92(10)
C5 N7 H7 124.8(10)
C8 N7 H7 127.0(10)
C8 N7 C5 108.25(10)
C4 N9 H9 124.1(11)
C8 N9 H9 127.5(11)
C8 N9 C4 108.37(10)
N1 C2 H2 115.9(8)
N3 C2 N1 124.74(11)
N3 C2 H2 119.4(8)
N3 C4 N9 125.67(11)
N3 C4 C5 127.30(11)
C5 C4 N9 107.02(11)
N7 C5 C6 131.82(11)
C4 C5 N7 107.21(10)
C4 C5 C6 120.96(11)
O6 C6 N1 121.70(11)
O6 C6 C5 128.96(11)
N1 C6 C5 109.34(10)
N7 C8 N9 109.14(11)
N7 C8 H8 124.5(9)
N9 C8 H8 126.3(9)
O11 N11 O12 119.58(10)
O11 N11 O13 121.06(10)
O13 N11 O12 119.36(10)
H1A O1 H1B 105.0(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O6 C6 1.2307(14)
N1 H1 0.981(14)
N1 C2 1.3579(16)
N1 C6 1.3993(15)
N3 C2 1.3124(16)
N3 C4 1.3554(14)
N7 H7 0.932(16)
N7 C5 1.3782(15)
N7 C8 1.3301(16)
N9 H9 0.861(18)
N9 C4 1.3732(15)
N9 C8 1.3384(16)
C2 H2 0.946(14)
C4 C5 1.3646(16)
C5 C6 1.4263(17)
C8 H8 1.022(16)
N11 O11 1.2443(13)
N11 O12 1.2625(12)
N11 O13 1.2527(12)
O1 H1A 0.866(19)
O1 H1B 0.88(2)
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 0.981(14) 2.237(14) 2.9433(13) 127.9(11)
N1 H1 O11_$1 1_556 0.981(14) 2.050(15) 3.0235(14) 171.3(12)
N7 H7 O12_$2 2 0.932(16) 1.780(16) 2.7090(14) 174.7(16)
N7 H7 O13_$2 2 0.932(16) 2.543(16) 3.2046(13) 128.2(13)
N9 H9 O11 . 0.861(18) 2.467(18) 3.0954(13) 130.5(14)
N9 H9 O13 . 0.861(18) 1.921(18) 2.7761(14) 171.7(16)
C2 H2 O6_$3 2_546 0.946(14) 2.637(14) 3.4750(15) 147.9(11)
C2 H2 O12_$1 1_556 0.946(14) 2.394(14) 3.0131(15) 122.8(10)
C8 H8 O1_$2 2 1.022(16) 2.092(16) 3.1090(16) 173.4(13)
O1 H1A O6_$3 2_546 0.866(19) 2.18(2) 2.9990(13) 158.3(16)
O1 H1B N3 . 0.88(2) 2.06(2) 2.9187(14) 167.5(16)
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 179.93(12)
N3 C4 C5 C6 0.8(2)
N7 C5 C6 O6 0.1(2)
N7 C5 C6 N1 -179.29(13)
N9 C4 C5 N7 -0.05(13)
N9 C4 C5 C6 -179.13(11)
C2 N1 C6 O6 -179.56(12)
C2 N1 C6 C5 -0.13(16)
C2 N3 C4 N9 179.50(11)
C2 N3 C4 C5 -0.47(18)
C4 N3 C2 N1 -0.20(17)
C4 N9 C8 N7 0.22(14)
C4 C5 C6 O6 178.90(13)
C4 C5 C6 N1 -0.47(16)
C5 N7 C8 N9 -0.25(15)
C6 N1 C2 N3 0.5(2)
C8 N7 C5 C4 0.18(14)
C8 N7 C5 C6 179.12(13)
C8 N9 C4 N3 179.92(12)
C8 N9 C4 C5 -0.10(13)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4955(9)
2 0.5045(9)

_cod_database_fobs_code 2021701