#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:04:42 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023182.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_2023182
loop_
_publ_author_name
'Hayward, Emily R.'
'Zeller, Matthias'
'Mezei, Gellert'
_publ_section_title
;
 Chiral <i>versus</i> achiral crystal structures of
 4-benzyl-1<i>H</i>-pyrazole and its 3,5-di-amino derivative.
;
_journal_coeditor_code           VM2305
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              800
_journal_page_last               805
_journal_paper_doi               10.1107/S2056989024006182
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C10 H10 N2'
_chemical_formula_moiety         'C10 H10 N2'
_chemical_formula_sum            'C10 H10 N2'
_chemical_formula_weight         158.20
_chemical_name_systematic
;
4-Benzyl-1<i>H</i>-pyrazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 101.732(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6651(5)
_cell_length_b                   5.7566(6)
_cell_length_c                   13.2321(9)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      78.8105
_cell_measurement_theta_min      3.4101
_cell_volume                     422.51(6)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2020)
;
_computing_data_collection
;
APEX5 v2023.9-2 (Bruker, 2023)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2020)
;
_computing_molecular_graphics
'<i>CrystalMaker</i> (CrystalMaker Software, 2003)'
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b),
<i>ShelXle</i> Rev1613 (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'HELIOS multilayer Montel optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4021
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.980
_diffrn_reflns_theta_min         3.411
_diffrn_source                   'I-mu-S 3.0 microsource X-ray tube'
_diffrn_source_current           '1.1 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       plate
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.158
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 605 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1612
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0261P)^2^+0.0328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                1549
_reflns_number_total             1612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2305.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2023182--2023183.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2023182
_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   0.922
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_file
;
   1   0   0 24.3143 1.87930   7
   1   0   0 20.3517 4.56973   2
   2   0   0 45.4876 3.58351   7
   2   0   0 53.4330 9.41867   2
   3   0   0 255.585 26.1308   2
   3   0   0 270.655 18.9281   7
  -3   0   0 250.541 18.5516   4
   4   0   0 3.21064 2.21939   1
  -4   0   0 3.35420 0.51346   4
   5   0   0 1120.85 81.8440   1
  -6   0   0 16.6644 1.47241   4
   0  -1   0 0.07421 0.15601   7
   0   1   0 -1.6918 3.23770   2
   0   1   0 -0.2545 0.42834   1
   0   1   0 0.13859 0.46187   6
   1   1   0 3817.80 273.714   1
  -1   1   0 3905.45 274.165   1
   2  -1   0 29.0745 10.4019   2
   2  -1   0 32.2086 2.83544   7
   2   1   0 35.3388 3.57571   1
  -2   1   0 34.9106 4.20329   1
   2   1   0 33.1162 2.90687   1
   3  -1   0 57.5905 19.0744   2
   3  -1   0 95.0293 7.21169   7
  -3  -1   0 83.4324 6.64207   4
  -3   1   0 87.0762 9.53920   1
   3   1   0 98.0018 7.40379   1
   3   1   0 95.9295 9.80181   1
  -3   1   0 95.6213 6.69733   4
   4  -1   0 154.982 11.2354   7
  -4  -1   0 148.776 10.4956   4
   4   1   0 155.480 11.5554   1
  -4   1   0 156.410 10.5405   4
  -4   1   0 111.936 10.6656   3
   5  -1   0 115.023 12.1496   1
  -5  -1   0 121.695 8.83065   4
   5  -1   0 117.945 9.44966   7
   5   1   0 121.524 10.9441   1
  -5   1   0 127.087 8.84210   4
  -5   1   0 118.288 9.06532   3
  -6  -1   0 219.899 15.3614   4
  -6   1   0 207.202 15.2989   4
   0  -2   0 224.553 16.3067   7
   0   2   0 224.137 19.5555   2
   0   2   0 224.218 16.4387   6
   0   2   0 231.904 16.4598   1
   1   2   0 300.770 22.3106   6
  -1   2   0 318.754 22.7524   1
   2  -2   0 235.776 17.5632   4
   2  -2   0 233.737 35.6131   2
  -2   2   0 251.688 18.0093   6
   2   2   0 245.038 17.8367   6
  -2   2   0 254.277 18.8331   1
   3  -2   0 29.0579 2.91333   7
   3  -2   0 27.7285 2.22983   4
  -3   2   0 29.5376 2.75559   6
  -3   2   0 27.8883 5.72405   1
  -3   2   0 29.6622 2.24436   4
  -3   2   0 28.1604 2.48922   3
   4  -2   0 65.5093 5.56308   7
  -4  -2   0 62.8678 4.61901   4
  -4   2   0 59.8002 4.63031   4
  -4   2   0 60.4886 5.29610   3
   5  -2   0 33.0125 8.41241   1
   5  -2   0 17.1418 3.32519   7
  -5  -2   0 34.2012 2.40032   4
  -5   2   0 31.6336 2.69770   3
  -5   2   0 30.3380 2.30479   4
  -6  -2   0 82.3322 5.58059   4
  -6   2   0 68.4226 5.81728   3
   0  -3   0 0.26646 0.39386   7
   0   3   0 4.94565 1.50022   6
   0   3   0 -4.1162 7.71054   2
   0   3   0 0.67291 0.85693   1
   1  -3   0 596.094 41.6989   4
  -1   3   0 472.375 58.6703   2
   1   3   0 580.139 42.0499   6
  -1   3   0 615.236 42.5065   1
   2  -3   0 171.073 12.8731   7
   2  -3   0 164.740 12.1220   4
   2   3   0 176.153 12.6282   6
  -2   3   0 171.778 12.8160   6
  -2   3   0 154.277 12.2509   3
  -2   3   0 177.330 13.7640   1
   3  -3   0 35.4357 3.62109   7
   3  -3   0 34.5000 2.71797   4
   3   3   0 34.1778 3.52965   5
  -3   3   0 38.8712 6.47511   1
  -3   3   0 34.2757 2.94408   3
  -3   3   0 36.7147 3.47838   6
   4  -3   0 158.917 12.3016   4
  -4  -3   0 172.657 12.3050   4
   4  -3   0 174.780 13.4521   7
  -4   3   0 176.738 12.5799   3
  -5  -3   0 31.5680 2.67490   4
  -5   3   0 37.4802 2.94836   3
  -6  -3   0 15.0763 1.23323   4
  -6   3   0 14.4677 1.31659   3
   0  -4   0 371.960 31.0845   4
   0   4   0 479.008 32.0539   6
   0   4   0 462.531 31.9665   5
   1  -4   0 108.422 8.12024   7
   1  -4   0 99.2590 7.20210   4
   1  -4   0 95.0001 7.27229   8
  -1   4   0 95.7649 8.01983   5
  -1   4   0 91.2617 7.27489   3
  -1   4   0 103.422 8.17621   6
   1   4   0 101.328 8.02995   6
   1   4   0 100.473 8.04084   5
   2  -4   0 151.664 13.6697   7
   2  -4   0 185.457 12.8404   4
  -2   4   0 186.105 13.8500   6
   2   4   0 183.123 13.5666   6
   2   4   0 183.634 13.7008   5
  -2   4   0 177.158 12.9684   3
   3  -4   0 193.765 15.8684   7
  -3   4   0 191.698 15.6655   6
  -3   4   0 218.268 14.9978   3
   3   4   0 215.523 15.7368   5
  -4   4   0 -44.501 91.8764   2
  -5  -4   0 63.8122 5.51019   4
  -5   4   0 85.1718 5.62186   3
   0  -5   0 1.11305 0.39559   4
   0   5   0 0.83364 1.76045   6
   0   5   0 1.05593 1.12997   5
   1  -5   0 262.683 18.3463   4
   1   5   0 253.902 19.3463   6
  -1   5   0 259.148 19.5239   6
   1   5   0 257.111 19.2468   5
  -1   5   0 266.312 19.3042   5
  -1   5   0 235.316 18.2913   3
   2  -5   0 60.6771 4.27290   4
   2   5   0 50.6819 5.05329   6
  -2   5   0 57.4241 4.32633   3
   2   5   0 57.2353 5.11698   5
  -2   5   0 60.0033 5.22918   5
  -2   5   0 42.4646 26.2851   2
  -2   5   0 47.9994 5.27489   6
   3  -5   0 63.6339 4.75000   4
   3   5   0 61.9217 5.40334   5
  -3   5   0 61.7171 5.52891   5
  -3   5   0 63.2343 4.79509   3
  -3   5   0 79.6779 42.3259   2
   4  -5   0 61.9278 4.31811   4
  -4   5   0 43.8934 5.29227   5
  -4   5   0 69.6508 4.61061   3
  -5   5   0 0.60778 0.45383   5
  -5   5   0 1.09189 0.38055   3
   0  -6   0 349.345 25.2292   4
   0   6   0 357.414 26.0284   5
   1  -6   0 67.0145 4.70315   4
  -1  -6   0 58.3603 4.63693   4
  -1   6   0 63.7888 5.46533   5
   1   6   0 62.7641 5.39046   5
   2  -6   0 1.61741 0.41603   4
   2   6   0 2.16930 0.92879   5
  -2   6   0 2.02714 1.04490   5
   3  -6   0 67.6284 4.97766   4
  -3   6   0 67.4598 5.47053   5
  -4   6   0 19.7630 1.82836   5
   0   7   0 0.07942 0.41750   5
  -1   7   0 7.37618 0.98234   5
  -6   0   1 113.317 8.27594   4
   5   0  -1 13.5075 3.63332   1
  -5   0   1 11.4475 1.22446   4
   4   0  -1 4.41369 0.97734   7
  -4   0   1 3.10543 0.51466   4
   3   0  -1 382.519 34.3861   2
   2   0  -1 740.736 56.7506   2
   1   0  -1 4015.73 286.549   2
   0   0  -1 445.272 32.6721   2
   1   0   1 235.373 19.5332   2
   2   0   1 48.0932 3.77664   7
  -2   0  -1 48.6316 5.46745   1
   2   0   1 47.7551 9.33086   2
  -4   0  -1 0.19009 0.29183   4
   4   0   1 -1.4496 3.21878   1
   4   0   1 0.12084 0.55122   7
  -5   0  -1 75.8712 5.77971   4
   5   0   1 80.6075 8.51811   1
  -6   0  -1 26.3068 2.09693   4
  -6  -1   1 30.5466 2.35195   4
  -6   1   1 27.9522 2.29120   4
   5  -1  -1 69.4208 5.93425   7
  -5  -1   1 73.3199 5.32158   4
  -5   1   1 73.2421 5.33176   4
  -5   1   1 67.8904 5.58795   3
   4  -1  -1 110.128 25.8691   2
   4  -1  -1 137.335 10.1163   7
  -4  -1   1 133.104 9.40380   4
  -4   1   1 118.184 9.76779   6
  -4   1   1 132.368 9.43504   4
  -3   1   1 267.906 17.6521   4
  -3   1   1 220.195 19.6445   1
   2  -1  -1 930.808 70.1419   2
   2   1  -1 886.536 64.1525   1
   2   1  -1 890.646 66.2477   2
  -2   1   1 895.170 64.7077   1
   1  -1  -1 1257.76 93.4663   2
  -1   1   1 1268.06 90.1021   1
   0   1  -1 439.911 34.1294   2
   0   1   1 472.500 32.7197   1
   1  -1   1 1221.45 91.0135   2
   1   1   1 1215.56 86.9901   1
  -1   1  -1 1260.19 87.3671   1
   1   1   1 1200.59 87.0806   1
   2  -1   1 1344.70 101.843   2
   2   1   1 1333.99 95.8905   1
   2   1   1 1350.05 95.6157   1
   3  -1   1 988.477 77.1839   2
  -3  -1  -1 880.426 66.5956   4
  -3   1  -1 963.641 68.3247   1
   3   1   1 909.524 67.9359   1
   3   1   1 986.284 67.3068   1
  -3   1  -1 922.228 66.7639   6
   4  -1   1 86.2763 6.68524   7
  -4  -1  -1 80.8234 5.90522   4
  -4   1  -1 67.4502 6.08988   3
   4   1   1 83.1929 7.19526   1
  -4   1  -1 84.0866 5.94183   4
  -5  -1  -1 37.1659 2.76033   4
   5  -1   1 33.6981 3.36402   7
   5  -1   1 33.4644 5.94552   1
  -5   1  -1 36.8072 2.74801   4
  -5   1  -1 26.5296 3.62757   3
   5   1   1 34.0181 5.00843   1
  -6  -1  -1 5.19049 0.66495   4
  -6   1  -1 3.43018 0.58600   4
  -6  -2   1 20.8539 1.63554   4
  -6   2   1 17.7948 1.76960   3
   5  -2  -1 83.7970 7.63190   7
  -5  -2   1 94.0910 6.78152   4
   5  -2  -1 89.5052 13.5980   1
  -5   2   1 108.211 7.43411   3
  -5   2   1 84.6335 6.72232   4
   4  -2  -1 7.70091 1.60778   7
   4  -2  -1 41.4859 37.6614   2
  -4  -2   1 6.66883 0.77223   4
  -4   2   1 8.45456 1.87331   6
  -4   2   1 7.01009 1.19262   3
  -4   2   1 6.01900 0.80279   4
  -4   2   1 7.39621 8.16215   1
   3  -2  -1 852.980 79.9396   2
  -3   2   1 881.811 62.9908   1
   3   2  -1 851.830 62.2492   5
  -3   2   1 852.645 61.1488   4
   2  -2  -1 57.1737 4.64416   7
   2  -2  -1 53.9790 4.10652   4
   2  -2  -1 56.3722 22.2715   2
  -2   2   1 58.9672 5.75813   1
  -1   2   1 951.913 68.2835   1
   0  -2  -1 4.51595 0.65883   7
   0  -2   1 4.24985 0.62380   7
   0   2   1 5.26186 1.06349   1
   0   2  -1 -3.6185 6.30140   2
   0   2   1 -1.4108 6.47852   2
   0   2  -1 5.16127 0.89105   6
   0   2  -1 4.26196 0.87801   1
   0   2   1 6.36102 0.94057   6
   1  -2   1 157.478 11.8480   7
  -1   2  -1 159.001 11.8521   6
  -1   2  -1 166.163 12.2701   1
   1   2   1 161.846 11.7900   6
   2  -2   1 183.610 14.3915   4
   2  -2   1 176.003 30.5575   2
   2  -2   1 198.869 14.9202   7
  -2   2  -1 209.504 14.8045   6
  -2   2  -1 214.115 15.7241   1
   2   2   1 205.661 14.6290   6
   3  -2   1 19.8652 1.55757   4
   3  -2   1 23.1547 3.39062   7
  -3  -2  -1 15.4402 1.47801   4
   3  -2   1 10.9369 26.3312   2
  -3   2  -1 18.6911 1.53324   4
  -3   2  -1 18.3531 1.74867   3
  -3   2  -1 21.3201 4.35101   1
  -3   2  -1 20.1149 1.96943   6
   4  -2   1 246.858 18.5550   7
  -4  -2  -1 250.310 17.6298   4
   4  -2   1 248.225 21.2330   1
  -4   2  -1 233.557 17.6096   4
  -4   2  -1 243.580 94.6344   2
  -4   2  -1 250.248 17.8859   3
   5  -2   1 12.3275 2.07988   7
  -5  -2  -1 11.9345 1.18580   4
   5  -2   1 10.2122 10.8131   1
  -5   2  -1 11.1151 1.24195   4
  -5   2  -1 12.5198 1.51997   3
  -6  -2  -1 7.41136 0.92185   4
  -6   2  -1 6.53332 0.91195   3
  -6  -3   1 17.1369 1.66864   4
  -6   3   1 19.7742 1.69346   3
  -5  -3   1 2.34961 0.48160   4
  -5   3   1 2.46039 0.74782   3
  -4  -3   1 11.1085 1.11662   4
   4  -3  -1 10.0578 1.99125   7
   4  -3  -1 10.3792 1.25756   4
  -4   3   1 8.97403 1.98922   6
  -4   3   1 9.85147 7.44248   1
  -4   3   1 11.9895 1.47940   3
   3  -3  -1 8.38713 1.60552   7
   3  -3  -1 7.76021 0.85558   4
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   2   3  -1 333.431 23.2797   6
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   2   3   1 361.616 26.1410   6
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   4   0  -2 518.837 48.0127   2
   4   0  -2 536.804 38.0640   7
   3   0  -2 41.7319 3.45344   7
   3   0  -2 43.1987 11.6261   2
   2   0  -2 1564.61 115.090   2
   1   0  -2 3504.77 250.606   2
   0   0   2 18.8612 1.80336   1
   0   0   2 19.8430 1.55585   7
   0   0  -2 19.6698 4.41760   2
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   2   0   2 -0.0204 0.96814   1
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   3   0   2 550.074 39.0664   1
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   4   0   2 48.6187 6.00197   1
   4   0   2 52.6164 4.39129   7
   5   0   2 52.9513 7.41939   1
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   5  -1  -2 365.790 27.6416   7
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   5   1  -2 416.643 28.1330   1
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   4  -1  -2 418.407 47.2418   2
   4  -1  -2 441.429 31.5987   7
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   3  -1  -2 40.5724 3.43656   7
   3   1  -2 33.5926 8.40218   2
   3   1  -2 36.5315 4.90192   1
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   2  -1  -2 83.0108 6.30621   7
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   2   1  -2 80.8036 9.67466   2
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   2   1  -2 84.5307 6.44286   1
   1  -1  -2 2605.30 184.340   2
   1   1  -2 2397.53 180.419   1
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   1   1  -2 2563.17 181.458   2
   0   1   2 9999.99 701.355   1
   0   1  -2 9786.32 702.768   2
   1   1   2 4449.79 315.640   1
   2   1   2 265.077 20.3953   1
   2   1   2 249.511 18.4695   7
   2   1   2 261.333 18.8223   1
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   3  -1   2 61.5294 6.35669   1
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   3   1   2 62.6319 5.31292   1
   3   1   2 56.7185 4.46219   7
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   4  -1   2 114.466 11.0169   1
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   4   1   2 124.096 9.70852   1
   5  -1   2 36.9767 4.66587   7
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   5  -1   2 31.3555 6.42869   1
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   5   1   2 43.7075 5.54207   1
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   3   2  -2 131.595 10.4942   5
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   2  -2  -2 167.292 11.7049   4
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   0   2  -2 352.617 27.5231   2
   0   2   2 370.768 25.3285   1
   0   2   2 305.263 30.2521   2
   0   2  -2 344.044 29.2648   2
   1   2   2 459.738 38.4498   2
   1   2   2 506.805 34.8423   1
   1   2   2 481.041 34.7600   6
   2  -2   2 523.949 38.8138   4
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   2   2   2 546.638 39.3368   1
   2   2   2 543.254 38.9729   6
   2   2   2 547.065 39.1272   1
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   3  -2   2 13.5081 1.39386   4
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   3   2   2 16.7544 2.34263   1
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   4  -2   2 324.407 28.3075   1
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   2   3   2 117.332 8.80248   6
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   2   4   2 4.69266 1.35999   5
   2   4   2 8.53655 1.93485   6
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   3   5  -2 37.9594 3.80226   5
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   2   5  -2 84.9454 7.41166   6
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   0   5  -2 87.6671 7.79485   6
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   1   5   2 229.974 18.1940   6
   1   5   2 247.441 18.0892   5
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   2  -5   2 42.9335 3.27141   4
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   2   5   2 40.5908 4.01434   5
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   3   6  -2 65.8991 5.36383   5
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   2  -6  -2 62.3145 4.79603   4
   2   6  -2 62.5302 5.45959   5
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   4   0  -3 199.990 14.9445   7
   4   0  -3 224.645 27.0934   2
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   3   0  -3 17.9385 9.49139   2
   3   0  -3 17.0721 1.67495   7
  -2   0   3 196.338 14.5428   7
   2   0  -3 206.140 19.7545   2
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   1   0  -3 5853.00 413.959   2
   0   0  -3 482.375 37.8135   2
   0   0   3 502.109 35.4224   1
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   1   0   3 12.6640 1.97680   1
   1   0   3 12.5377 1.24770   7
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   2   0   3 233.226 16.8373   1
  -2   0  -3 215.394 16.1499   4
   2   0   3 226.465 16.3726   7
   3   0   3 694.030 50.4575   1
   4   0   3 55.0695 4.58824   7
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   4   0   3 50.8577 6.41163   1
   5   0   3 7.91396 3.96132   1
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   5  -1  -3 308.055 69.3103   2
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   5   1  -3 166.388 12.7731   1
  -5   1   3 159.660 11.5189   4
  -5   1   3 150.465 12.0412   3
   4  -1  -3 230.044 16.8216   7
  -4  -1   3 222.399 16.1273   4
   4  -1  -3 188.734 32.5017   2
   4   1  -3 220.692 19.5675   1
  -4   1   3 230.008 16.1578   4
   3  -1  -3 235.859 27.0797   2
  -3  -1   3 164.986 13.6925   4
   3  -1  -3 199.100 14.1775   7
   3   1  -3 200.485 14.6334   1
   3   1  -3 228.192 19.8553   2
  -3   1   3 197.565 13.6421   4
  -3   1   3 163.728 16.1688   1
   2  -1  -3 738.970 60.5222   2
   2   1  -3 738.186 53.6793   1
  -2   1   3 756.202 54.4245   1
   2   1  -3 769.035 56.4606   2
   1  -1  -3 1741.64 124.817   2
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   1   1  -3 1681.29 121.936   2
   1   1  -3 1604.45 120.325   1
   0  -1  -3 1489.52 110.023   2
   0   1  -3 1480.10 107.839   2
   1  -1   3 1915.02 133.654   1
  -1   1  -3 1863.11 137.533   2
   1   1   3 1846.10 133.363   1
   2  -1   3 364.259 25.4110   4
   2  -1   3 374.424 26.4915   1
   2   1   3 380.809 26.1478   1
   2   1   3 344.536 26.9268   1
  -2   1  -3 314.614 25.3179   4
   2   1   3 344.438 25.5492   7
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   3  -1   3 265.493 26.3765   4
   3  -1   3 402.710 28.1049   1
   3  -1   3 415.491 27.2030   7
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   3   1   3 400.739 27.3719   1
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   3   1   3 382.484 26.6584   7
   4  -1   3 224.151 16.2918   7
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   4  -1   3 216.043 17.9242   1
   4   1   3 226.895 16.8024   1
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   5  -1   3 27.8207 6.79804   1
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  -5   1  -3 38.1036 2.86261   4
   5   1   3 33.2923 5.70965   1
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  -6   2   3 1.56014 0.61165   3
   5  -2  -3 32.8068 3.50418   7
   5  -2  -3 28.0632 54.2436   2
  -5  -2   3 36.6126 2.71936   4
  -5   2   3 33.2585 2.67714   4
   4  -2  -3 20.6843 2.56939   7
   4  -2  -3 2.61618 36.7575   2
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  -4   2   3 20.4694 2.04617   3
  -4   2   3 19.2196 1.68451   4
  -4   2   3 26.3984 11.3939   1
   3  -2  -3 152.024 11.0215   8
   3  -2  -3 161.400 31.6621   2
   3  -2  -3 164.751 11.7761   7
   3  -2  -3 147.032 10.9561   4
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   3   2  -3 154.514 11.8175   5
  -3   2   3 146.331 11.2088   3
  -3   2   3 150.266 10.9759   4
   2  -2  -3 191.219 14.1446   4
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   2  -2  -3 205.931 14.7447   7
   2  -2  -3 169.079 29.2285   2
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   2   2  -3 206.254 14.6165   6
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   0   2  -3 97.0686 14.9801   2
   0   2   3 90.4223 6.65155   7
   0   2  -3 84.1141 7.31911   6
   0   2   3 89.4744 6.77727   6
   0   2   3 90.5537 16.3276   2
   0   2   3 89.9881 7.10816   1
   0   2  -3 85.5324 11.1357   2
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   1   2   3 1416.16 106.161   2
   1   2   3 1511.41 101.480   1
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   2   2   3 903.537 62.9287   1
   2   2   3 930.030 62.6053   1
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   3  -2   3 3.90636 1.14900   7
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   3  -2   3 2.50515 0.46440   4
   3   2   3 3.95935 3.80293   1
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   3   2   3 3.70870 1.58126   1
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   4  -2   3 102.455 8.24924   7
   4  -2   3 96.3596 13.7033   1
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   4  -3  -3 153.670 9.45975   4
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  -4   3   3 108.610 10.0824   6
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   3  -3  -3 62.4743 4.75348   4
   3  -3  -3 66.6819 4.84572   8
   3  -3  -3 66.1566 5.72294   7
   3   3  -3 64.5218 5.69131   5
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   2  -3  -3 80.4587 6.98873   7
   2  -3  -3 84.2537 6.32941   8
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   2   3  -3 92.1504 6.93813   6
   2   3  -3 89.6143 7.10693   5
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   0   3  -3 111.488 16.6783   2
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   0   3  -3 156.669 14.0224   2
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   1   3   3 245.544 17.5422   6
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   1   3   3 250.540 17.5640   1
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   2  -3   3 207.486 13.9508   4
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   2   3   3 199.901 14.2473   6
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   3  -3   3 42.7181 4.31080   7
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   3  -3   3 45.5139 3.41456   4
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   4  -3   3 115.066 8.62173   4
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   4  -3   3 109.865 9.66589   7
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   4  -4  -3 140.544 10.2410   4
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   3  -4  -3 177.624 12.8583   4
   3  -4  -3 154.771 13.9130   7
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  -3   4   3 185.384 13.0853   3
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   3   4  -3 186.144 13.9600   5
   2  -4  -3 26.3112 2.02365   4
   2  -4  -3 25.9507 2.11311   8
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   2   4  -3 24.9117 2.84524   6
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   1  -4  -3 287.259 20.8529   4
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   1   4  -3 313.535 21.7582   6
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   1   4  -3 305.078 21.8050   5
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   0   4   3 37.1343 3.28510   3
   0   4  -3 43.2626 4.09799   5
   0   4   3 50.2757 18.0493   2
   0   4   3 42.3366 4.01118   5
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   2  -4   3 663.167 51.3849   7
   2   4   3 736.942 51.0825   5
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   3  -4   3 40.6476 3.11783   4
   3  -4   3 32.9785 4.04196   7
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   4  -4   3 18.0351 1.56129   4
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   3  -5  -3 74.4058 5.20565   4
   3   5  -3 67.8718 6.03665   5
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   2   5  -3 80.9453 7.16300   6
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   2   5  -3 85.0452 7.17471   5
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   0   5   3 214.587 17.6481   6
   0   5  -3 225.015 17.7230   6
   0   5   3 237.822 17.4632   5
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   1   5   3 51.6903 5.23636   6
   1   5   3 62.1553 5.16710   5
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   2   5   3 19.8542 2.28480   5
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   3  -6  -3 16.1539 1.32828   4
   3   6  -3 15.3321 1.76643   5
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   2  -6  -3 87.4719 6.34027   4
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   2   6  -3 85.4464 7.04269   5
   1  -6  -3 37.6718 2.78560   4
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   1   6  -3 38.1174 3.57599   5
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   0  -6  -3 23.2355 1.75269   4
   0  -6   3 19.5882 1.75017   4
   0   6  -3 21.1589 2.52858   5
   0   6   3 21.3550 2.73723   5
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   2  -6   3 80.4212 5.72116   4
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   3  -6   3 41.2297 2.93400   4
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   1   7  -3 15.3060 1.51881   5
   0   7  -3 10.7348 1.21577   5
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  -6   0   4 35.9424 2.82081   4
  -5   0   4 91.4493 6.65380   4
   5   0  -4 61.5523 21.3752   2
  -4   0   4 126.133 9.27545   4
   4   0  -4 129.542 9.64999   7
   3   0  -4 663.245 54.8139   2
   2   0  -4 598.825 47.7606   2
   1   0  -4 6879.59 490.958   2
   0   0  -4 569.983 44.2832   2
   0   0   4 567.446 40.9026   1
  -1   0  -4 208.348 24.5449   2
   1   0   4 222.924 16.4465   1
   1   0   4 223.437 16.0879   7
  -2   0  -4 1028.21 91.8223   2
   2   0   4 1187.17 80.8854   1
   3   0   4 16.3090 2.21418   7
   3   0   4 12.0244 2.78710   1
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   4   1  -4 70.6950 13.5741   2
   4   1  -4 62.2025 8.33907   1
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   3   1  -4 56.7411 11.2767   2
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   2  -1  -4 1341.03 104.771   2
   2   1  -4 1421.00 101.432   2
   2   1  -4 1371.09 98.2730   1
   1  -1  -4 894.623 64.0336   2
   1   1  -4 847.753 60.3710   2
   1   1  -4 720.631 58.3846   1
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   4  -1   4 329.962 26.1079   1
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   1   0   5 55.8525 4.48268   7
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   2   0   5 6.44028 2.00785   1
   2   0   5 6.58981 1.14124   7
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   3   0   5 50.1193 4.07111   7
   3   0   5 46.0177 5.72248   1
   4   0   5 8.44733 3.87820   1
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   5  -1  -5 169.716 38.5111   2
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   4   1  -5 19.2374 11.5957   2
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   3  -1  -5 265.353 18.5689   7
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   3  -1  -5 259.051 32.2144   2
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   3   1  -5 270.705 25.0132   2
   3   1  -5 254.205 19.2165   1
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   2  -1  -5 72.6419 5.73134   7
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   2  -1  -5 68.9672 15.7310   2
   2   1  -5 75.1184 6.46812   1
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   2   1  -5 71.3725 5.35162   7
   2   1  -5 75.0531 11.6328   2
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   1   1  -5 747.059 56.7710   1
   1   1  -5 821.063 59.9627   2
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   0   1   5 63.4830 4.90348   7
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   1  -1   5 320.289 22.4972   1
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   1   1   5 300.564 21.4917   7
   1   1   5 311.673 21.9756   1
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   2  -1   5 512.493 37.1295   1
   2  -1   5 490.822 35.7040   4
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   2   1   5 519.029 36.6476   1
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   2   1   5 513.305 36.0976   7
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   3  -1   5 77.1935 6.14377   7
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   3  -1   5 72.6486 8.47038   1
   3   1   5 74.7231 6.99211   1
   3   1   5 72.5592 5.71935   7
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   4  -1   5 17.6392 7.18593   1
   4  -1   5 17.4486 2.33312   7
   4   1   5 12.4683 5.37685   1
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   5  -2  -5 380.538 24.4511   7
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   5  -2  -5 312.512 66.7779   2
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   2   1  -6 1364.55 101.867   1
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   2   1  -6 1457.98 106.487   2
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   1   1   6 383.109 27.6117   1
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   1   1   6 371.507 27.0109   7
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   3   2   6 609.076 44.2724   1
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   2  -3  -6 259.610 19.6054   7
   2  -3  -6 267.227 18.6245   4
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   2   3  -6 261.178 19.4716   5
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   1   3   6 237.450 18.0469   1
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   3   0  -7 47.1954 15.8470   2
   3   0  -7 66.7037 5.01460   7
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   0   0   7 111.683 8.29025   4
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   1   0   7 41.9453 2.92030   4
   1   0   7 38.8181 3.45610   7
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   2   0   7 45.9451 6.18135   1
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   3   0   7 102.533 7.90957   7
   3   0   7 90.6534 9.99083   1
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   5  -1  -7 89.5792 38.0598   2
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   4  -1  -7 6.77463 25.9902   2
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   4   1  -7 8.23572 12.9993   2
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   3  -1  -7 183.475 29.8201   2
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   3  -1  -7 170.628 12.5489   7
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   3   1  -7 166.786 22.5043   2
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   2  -1  -7 331.271 23.2683   4
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   2  -1  -7 275.965 37.5611   2
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   2   1  -7 319.384 30.8106   2
   2   1  -7 342.068 23.5752   7
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   1   1  -7 113.670 16.8984   2
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   0  -1   7 256.474 19.1127   4
   0  -1  -7 259.049 19.0744   4
   0  -1   7 272.985 21.2551   1
   0  -1   7 260.400 19.6148   7
   0   1   7 282.834 19.6979   7
   0   1  -7 294.487 27.8624   2
   1  -1   7 207.390 15.4874   7
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   1  -1   7 209.783 14.8930   4
   1  -1   7 213.236 16.9833   1
   1   1   7 204.311 16.2246   1
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   1   1   7 213.530 15.4388   7
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   2  -1   7 97.8674 10.5073   1
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   2  -1   7 97.8931 7.19665   4
   2   1   7 101.421 7.81592   7
   2   1   7 99.4205 9.02176   1
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   3  -1   7 58.0180 5.30518   7
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   3   1   7 45.1937 4.10796   7
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   3   1   7 43.7610 6.47383   1
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   4   1   7 2.69370 4.05648   1
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   4  -2  -7 -8.0964 48.9407   2
   4  -2  -7 57.0038 5.36008   7
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   3  -2  -7 108.613 42.8964   2
   3  -2  -7 135.581 10.1974   4
   3  -2  -7 143.599 10.2992   8
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   3  -2  -7 148.086 11.2353   7
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   3   2  -7 148.685 11.2054   5
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   2  -2  -7 211.299 47.7737   2
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   2  -2  -7 163.552 12.5349   3
   2  -2  -7 168.924 13.1500   7
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   2  -2  -7 171.036 12.3792   8
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   2   2  -7 158.039 18.8133   2
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   2   2  -7 175.476 13.1070   5
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   2   2  -7 163.382 12.3914   3
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   1  -2  -7 64.7430 41.1874   2
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   1   2  -7 5.23243 8.34397   2
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   1   2  -7 6.43439 1.03736   7
   0  -2   7 503.713 36.8047   4
   0  -2  -7 508.161 36.8066   8
   0   2   7 513.894 38.2465   1
   0   2   7 561.172 37.4680   7
   0   2  -7 477.679 36.8427   3
   0   2  -7 555.593 44.5315   2
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   1   2   7 145.064 10.5677   7
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   1   2   7 126.747 11.5054   1
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   2  -2   7 108.258 8.71770   7
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   2   2   7 107.524 8.14731   7
   2   2   7 97.6463 9.53813   1
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   3  -2   7 234.103 17.4243   4
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   3  -2   7 246.140 18.5440   7
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   4  -3  -7 231.914 18.8179   7
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   3  -3  -7 161.293 12.1970   8
   3  -3  -7 198.934 14.6821   7
   3  -3  -7 168.765 12.3356   4
   3   3  -7 175.696 13.1898   5
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  -2  -3   7 132.445 10.0186   4
   2  -3  -7 138.349 10.0245   4
   2  -3  -7 144.140 10.1124   8
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   2   3  -7 139.983 10.8940   5
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   1  -3  -7 81.9994 5.86091   4
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   1  -3  -7 83.3646 6.83336   7
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  -1   3   7 78.0728 6.06074   3
   1   3  -7 98.2020 15.1230   2
   1   3  -7 79.4812 6.62716   6
   1   3  -7 72.3743 5.82408   3
   1   3  -7 82.9896 6.61663   5
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   0  -3  -7 66.5216 4.93937   8
   0  -3   7 65.5715 4.93968   4
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   0  -3  -7 68.7720 5.79687   7
   0  -3   7 71.4217 5.84320   7
   0   3  -7 62.4793 4.92791   3
   0   3   7 65.6938 5.58874   6
   0   3   7 68.7452 7.16547   1
   0   3  -7 59.4039 5.50904   5
   0   3   7 65.5655 5.37828   7
   0   3  -7 77.3215 15.7960   2
   0   3  -7 68.4028 5.62842   6
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   1   3   7 154.196 11.8617   1
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   2  -3   7 123.281 10.6384   7
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   2   3   7 138.101 11.2992   1
   3  -3   7 126.354 9.22104   4
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   3  -3   7 132.212 10.4645   7
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  -5   4   7 13.8263 1.23146   3
  -5   4   7 10.4749 1.27979   5
  -4   4   7 4.16058 1.58549   5
  -4   4   7 5.06702 0.94359   3
   3  -4  -7 37.0728 2.91420   4
   3  -4  -7 37.4469 3.02028   8
   3  -4  -7 35.6540 4.06309   7
  -3   4   7 43.4984 3.44085   3
  -3   4   7 39.2530 4.37606   6
  -3   4   7 21.2382 7.80161   1
   3   4  -7 38.8659 3.99224   5
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   2  -4  -7 70.2795 5.08150   4
   2  -4  -7 74.7009 5.17621   8
   2  -4  -7 58.9697 6.13451   7
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  -1  -1 -12 172.995 12.1039   8
  -1   1 -12 173.453 12.2557   3
   1   1  12 177.505 14.3699   7
  -1   1 -12 163.573 12.0392   8
  -2  -1 -12 76.0861 5.26248   8
  -2  -1 -12 67.0285 5.39336   3
  -2   1 -12 72.0716 5.20411   8
  -2   1 -12 69.1155 5.36998   3
  -3  -1 -12 18.0095 1.39864   8
  -3   1 -12 16.7126 1.35348   8
  -3   1 -12 17.7460 1.48950   3
  -5  -2  12 4.62521 0.56035   4
  -4  -2  12 132.879 9.63821   4
  -4   2  12 132.827 9.82901   3
   3  -2 -12 34.7233 2.53950   8
  -3  -2  12 28.9147 2.73089   4
  -3   2  12 32.8687 2.88724   3
  -2  -2  12 9.82472 1.02952   4
   2  -2 -12 8.72664 0.96939   8
   2  -2 -12 8.44261 1.79877   7
   2   2 -12 8.85562 0.99244   3
  -2   2  12 8.33373 1.98646   7
  -2   2  12 9.49932 1.43508   3
   2   2 -12 10.8735 21.9283   2
   1  -2 -12 42.2987 3.87384   4
   1  -2 -12 57.6277 4.15054   8
   1  -2 -12 52.5280 4.20194   3
  -1  -2  12 53.6866 4.00073   4
  -1  -2  12 48.1150 5.34276   7
   1  -2 -12 53.5876 5.24187   7
  -1   2  12 18.7849 10.5114   1
   1   2 -12 28.1418 24.6670   2
   1   2 -12 59.5178 4.22599   3
  -1   2  12 64.3623 6.13637   7
   0  -2 -12 61.4369 5.89145   7
   0  -2 -12 66.3436 4.83018   8
   0  -2  12 65.9507 4.82331   4
   0  -2 -12 65.5179 5.03434   3
   0  -2 -12 63.4995 4.73400   4
   0   2  12 48.7536 11.0120   1
   0   2 -12 53.6484 31.1388   2
   0   2 -12 65.9489 4.90891   3
  -1  -2 -12 138.485 9.54930   8
  -1  -2 -12 127.577 10.1897   3
  -1  -2 -12 130.410 9.46200   4
   1  -2  12 126.607 9.48698   4
  -1   2 -12 132.956 9.64014   3
  -2  -2 -12 18.7291 1.45247   8
  -2  -2 -12 13.3397 1.40744   4
  -2   2 -12 18.7865 1.56605   3
  -3  -2 -12 6.99494 0.68370   8
  -3   2 -12 7.88996 0.92727   3
  -4  -3  12 75.9771 5.21981   4
  -4   3  12 65.9259 5.33083   3
   3  -3 -12 0.24736 0.29911   8
  -3  -3  12 0.35590 0.30059   4
  -3   3  12 0.75964 0.56988   3
  -2  -3  12 14.6905 1.35369   4
   2  -3 -12 14.8825 1.34703   8
  -2   3  12 15.0369 1.61850   3
   1  -3 -12 22.1208 1.80917   8
  -1  -3  12 21.9754 1.81588   4
   1  -3 -12 20.0427 1.69632   4
  -1   3  12 21.6340 2.03792   3
   1   3 -12 21.6884 1.72873   3
   0  -3  12 182.428 12.7686   4
   0  -3 -12 181.538 12.7715   8
   0  -3 -12 172.066 12.6902   4
   0   3 -12 175.783 12.7575   3
   0   3  12 172.545 12.8888   3
  -1  -3 -12 12.1564 1.11772   8
   1  -3  12 12.1551 1.10023   4
  -1  -3 -12 11.4365 1.04134   4
  -1   3 -12 12.5358 1.15373   3
  -2  -3 -12 34.2620 2.60901   8
  -2  -3 -12 31.7377 2.56223   4
  -2   3 -12 37.9042 2.66275   3
  -4   4  12 21.1695 1.69135   3
  -3  -4  12 26.2079 2.06741   4
   3  -4 -12 25.5665 2.03019   8
  -3   4  12 28.0114 2.17377   3
   2  -4 -12 23.0976 1.92522   8
  -2  -4  12 24.8588 1.95408   4
  -2   4  12 25.6518 2.07719   3
  -1  -4  12 34.1187 2.44064   4
   1  -4 -12 30.1772 2.41330   8
   1  -4 -12 29.5313 2.33391   4
  -1   4  12 31.1742 2.50408   3
   0  -4 -12 1.61289 0.36444   8
   0  -4 -12 0.87309 0.25769   4
   0   4  12 1.31175 0.41784   3
  -1  -4 -12 31.3205 2.50549   4
  -1  -4 -12 30.0593 2.53536   8
   1  -4  12 38.3783 2.61256   4
   2  -5 -12 48.7382 3.56202   8
   1  -5 -12 23.1088 1.76382   8
  -4   0  13 1.77833 0.38493   4
  -3   0  13 30.9164 2.44137   4
   2   0 -13 373.687 26.2009   3
   2   0 -13 245.988 59.5825   2
  -2   0  13 387.766 26.3726   3
  -2   0  13 357.288 26.0238   4
   2   0 -13 351.627 25.9790   8
  -1   0  13 66.8840 6.39889   7
   1   0 -13 74.8147 5.31580   3
   1   0 -13 66.1613 53.6523   2
   1   0 -13 60.4467 5.87671   7
  -1   0  13 68.0873 5.06839   4
   1   0 -13 71.6142 5.06886   8
   0   0 -13 159.232 84.1863   2
  -1   0 -13 59.1459 4.65250   3
  -1   0 -13 61.9877 4.49634   8
  -2   0 -13 1.16389 0.28447   8
  -2   0 -13 0.85455 0.35598   3
  -3   0 -13 23.7405 1.76063   8
  -5  -1  13 0.95564 0.36727   4
  -4  -1  13 15.0140 1.32236   4
  -4   1  13 15.2282 1.81160   3
   3  -1 -13 4.51482 0.66178   8
  -3  -1  13 5.43666 0.74071   4
  -3   1  13 7.06493 1.26161   3
   2  -1 -13 71.8594 5.41710   8
   2  -1 -13 26.9557 124.682   2
   2  -1 -13 72.8957 5.63289   3
  -2  -1  13 75.5446 5.47072   4
  -2   1  13 75.7699 5.79233   3
   2   1 -13 3.96716 53.4481   2
   2   1 -13 72.4585 5.54308   3
  -1  -1  13 116.566 8.88249   4
   1  -1 -13 117.703 8.87147   8
   1  -1 -13 120.665 9.08000   3
   1   1 -13 117.839 9.00089   3
  -1   1  13 149.000 12.1425   7
   1   1 -13 133.360 41.4674   2
   0  -1 -13 13.1361 1.40182   3
   0  -1  13 11.9108 1.20094   4
   0  -1 -13 12.7847 1.18016   8
   0   1 -13 12.6045 1.07977   8
   0   1 -13 -15.201 47.3061   2
   0   1 -13 14.0058 1.36114   3
  -1  -1 -13 73.3664 5.58991   8
  -1  -1 -13 77.3057 5.76007   3
  -1   1 -13 74.5144 5.71517   3
  -1   1 -13 78.7215 5.59264   8
  -2  -1 -13 2.32705 0.39568   8
  -2  -1 -13 1.00160 0.43935   3
  -2   1 -13 1.37425 0.40385   3
  -2   1 -13 2.23923 0.31340   8
  -3  -1 -13 2.13327 0.26247   8
  -3   1 -13 1.46263 0.27884   3
  -4  -2  13 74.8745 5.34177   4
  -4   2  13 69.2165 5.66577   3
  -3  -2  13 38.0856 2.94828   4
  -2  -2  13 90.1113 6.28565   4
   2  -2 -13 84.6071 6.24461   8
  -2   2  13 82.3126 6.51199   3
   2   2 -13 83.0294 6.24641   3
   1  -2 -13 9.79246 0.98714   8
   1  -2 -13 9.51391 1.21483   3
  -1  -2  13 9.46111 1.02455   4
   1   2 -13 1.47942 35.7276   2
  -1   2  13 9.54230 1.33453   3
   1   2 -13 9.89324 1.02708   3
   0  -2 -13 9.21443 1.25171   3
   0  -2  13 6.82552 0.83701   4
   0  -2 -13 7.68449 0.82992   8
   0   2 -13 7.20268 0.89746   3
  -1  -2 -13 35.6415 2.75597   8
  -1  -2 -13 35.6336 2.98778   3
  -1   2 -13 36.5919 2.83859   3
  -2  -2 -13 16.4223 1.37976   8
  -2   2 -13 18.3388 1.47857   3
  -4  -3  13 73.5949 5.43706   4
  -4   3  13 75.7355 5.50517   3
  -3  -3  13 17.7058 1.41600   4
   3  -3 -13 15.8959 1.32652   8
  -3   3  13 16.1135 1.57309   3
   2  -3 -13 14.1219 1.56627   8
  -2  -3  13 22.1735 1.57924   4
   1  -3 -13 39.9936 2.99473   8
  -1  -3  13 40.4471 3.01169   4
  -1   3  13 38.4169 3.17609   3
   1   3 -13 38.1174 2.88013   3
   0  -3 -13 1.04297 0.36766   8
   0  -3  13 0.95777 0.32070   4
   0  -3 -13 0.42429 0.41632   4
   0   3 -13 1.25316 0.33656   3
   0   3  13 1.48320 0.79396   3
  -1  -3 -13 43.8486 3.29330   8
  -1   3 -13 45.2607 3.30418   3
   1   3  13 43.4276 3.35514   3
  -2  -3 -13 21.1198 1.62527   8
  -2   3 -13 21.9330 1.62600   3
  -3   4  13 33.0752 2.49926   3
  -2  -4  13 4.37121 0.53252   4
   2  -4 -13 3.33748 0.43975   8
  -2   4  13 3.71979 0.59994   3
  -1  -4  13 9.33890 0.85733   4
   1  -4 -13 9.74985 0.84744   8
  -1   4  13 8.86659 0.91609   3
   0  -4  13 9.46824 0.89102   4
   0  -4 -13 11.0135 0.93747   8
  -1  -4 -13 41.0232 3.05239   8
  -4   0  14 34.8789 2.66920   4
  -3   0  14 7.22277 0.82252   4
  -2   0  14 3.08958 0.90013   3
  -2   0  14 2.58537 0.43985   4
   2   0 -14 3.34625 0.63045   3
   1   0 -14 1.72648 0.51984   3
   1   0 -14 1.91532 0.43914   8
   0   0 -14 459.299 32.7310   8
  -1   0 -14 157.410 10.8460   8
  -1   0 -14 144.679 10.9712   3
  -2   0 -14 1.97909 0.27150   8
  -2   0 -14 1.64830 0.38170   3
  -4  -1  14 61.6249 4.51959   4
  -3  -1  14 31.2766 2.33318   4
  -3   1  14 28.0496 2.55823   3
  -2  -1  14 4.32609 0.63628   4
   2  -1 -14 4.34632 0.63883   8
   2  -1 -14 4.84544 0.78979   3
  -2   1  14 1.06119 0.87977   3
   2   1 -14 4.29963 0.71089   3
   1  -1 -14 140.027 9.85365   8
  -1  -1  14 132.760 9.84588   4
   1  -1 -14 128.441 10.0078   3
   1   1 -14 144.607 9.99484   3
   0  -1 -14 93.7682 6.98381   3
   0  -1 -14 89.8694 6.61841   8
   0   1 -14 89.2043 6.72956   3
  -1  -1 -14 19.2972 1.45456   8
  -1  -1 -14 15.8775 1.56936   3
  -1   1 -14 18.6124 1.57155   3
  -2  -1 -14 21.9968 1.94689   8
  -2   1 -14 29.6562 2.10268   3
  -4   2  14 2.75694 0.63808   3
   3  -2 -14 8.88729 0.81894   8
  -3  -2  14 11.6311 1.08638   4
  -3   2  14 10.3928 1.17527   3
  -2  -2  14 89.8598 6.36539   4
   2  -2 -14 85.8603 6.31606   8
  -2   2  14 84.9004 6.54025   3
  -1  -2  14 9.27591 0.93568   4
   1  -2 -14 10.3293 1.00938   8
   1  -2 -14 9.28539 1.08104   3
   1   2 -14 9.22682 1.24264   3
  -1   2  14 9.25404 1.69436   3
   0  -2 -14 15.9372 1.34015   8
   0  -2 -14 14.7040 1.61225   3
   0  -2  14 15.4415 1.30791   4
   0   2 -14 17.8836 1.43364   3
  -1  -2 -14 4.35392 0.51221   8
  -1   2 -14 5.03786 0.60580   3
  -2  -2 -14 21.8889 1.57329   8
   2   2  14 17.8170 1.66010   3
  -2   2 -14 23.2570 1.61660   3
  -3  -3  14 1.07950 0.30044   4
  -3   3  14 2.00595 0.47001   3
   2  -3 -14 7.34317 0.69748   8
  -2  -3  14 8.26243 0.77909   4
  -2   3  14 7.35697 0.93552   3
  -1  -3  14 109.009 7.68519   4
   1  -3 -14 106.583 7.66962   8
  -1   3  14 102.919 7.77300   3
   0  -3 -14 2.09110 0.34637   8
   0   3  14 2.15518 0.47967   3
  -1  -3 -14 52.9034 3.85177   8
   1  -4 -14 4.73498 0.45974   8
  -2   0  15 4.38179 0.88103   3
  -1   0  15 87.0333 6.84649   3
   1   0 -15 95.6142 6.78138   3
   0   0 -15 0.42841 0.34641   3
  -1   0 -15 28.0160 2.34665   3
  -3  -1  15 45.8391 3.77562   4
  -3   1  15 56.6314 4.10009   3
  -2  -1  15 26.4449 2.01388   4
  -2   1  15 25.9391 2.25966   3
   1  -1 -15 39.3405 2.92192   8
   1  -1 -15 35.6761 3.07153   3
   1   1 -15 39.8565 3.05574   3
  -1   1  15 44.2055 3.26033   3
   0  -1 -15 24.5435 2.03077   3
   0  -1 -15 23.9321 1.87173   8
   0   1 -15 25.7451 2.00753   3
  -1  -1 -15 26.7268 1.98433   3
  -1  -1 -15 23.8575 1.76709   8
  -1   1 -15 20.5714 1.96153   3
  -3  -2  15 28.6109 2.30673   4
  -3   2  15 31.7851 2.41228   3
   2  -2 -15 21.5988 1.67811   8
  -2  -2  15 23.3489 1.77000   4
  -2   2  15 22.9007 1.93345   3
   1  -2 -15 8.09922 0.73784   8
   1   2 -15 8.82830 0.79074   3
  -1   2  15 8.30836 1.01779   3
   0  -2 -15 32.4346 2.31705   8
   0   2 -15 29.8744 2.33983   3
   0   2  15 28.7693 2.41121   3
  -1  -2 -15 21.4018 1.62223   8
   1   2  15 21.1560 1.68738   3
  -1   2 -15 22.6608 1.64861   3
  -2   3  15 37.0583 2.78281   3
   1  -3 -15 16.4344 1.24522   8
  -1   3  15 16.3577 1.34174   3
   0  -3 -15 5.45818 0.48127   8
   1   0 -16 74.5018 5.46616   3
   0   0  16 10.3424 1.13344   3
   0   0 -16 10.8169 0.96380   3
  -2   1  16 16.1332 1.53493   3
   1   1 -16 30.8181 2.19393   3
  -1   1  16 24.6310 2.20664   3
   0   1 -16 145.968 9.69170   3
   0   1  16 123.712 9.71881   3
  -1   2  16 27.4295 2.16868   3
   0   0   0    0.00    0.00   0
 _exptl_absorpt_process_details
)
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
)
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.7543
 _exptl_absorpt_correction_T_min  0.6050
 _exptl_special_details
)
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 1.54187    5.663    5.759   13.230   90.019  101.751   89.971
)
;
_shelx_hkl_checksum              13967
_shelx_res_file
;
TITL Mezei148_0m_a.res in P2(1)
    Mezei148_0m.res
    created by SHELXL-2019/3 at 16:28:32 on 01-Jun-2024
REM Old TITL Mezei148_0m in P2(1)
REM SHELXT solution in P2(1): R1 0.115, Rweak 0.033, Alpha 0.001
REM <I/s>   0.491 for    2 systematic absences,  Orientation as input
REM Flack x = -0.726 ( 0.826 ) from   142 Parsons' quotients
REM Formula found by SHELXT:  C10 N2
CELL  1.54178   5.6651   5.7566  13.2321   90.000  101.732   90.000
ZERR    2.000   0.0005   0.0006   0.0009    0.000    0.004    0.000
LATT -1
SYMM -X, 1/2+Y, -Z
SFAC C H N
UNIT 20 20 4
OMIT -4 3 7
TEMP -123.150
SIZE 0.14 0.13 0.09
L.S. 10
BOND $H
ACTA
CONF
HTAB
EQIV $1 -x, y-1/2, -z+1
HTAB N1 N2_$1
LIST 4
FMAP 2
PLAN 20
WGHT    0.026100    0.032800
FVAR       1.79024
N1    3    0.206720    0.103487    0.576818    11.00000    0.03131    0.02510 =
         0.03231   -0.00048    0.00500   -0.00071
H1N   2    0.096519   -0.008881    0.555782    11.00000   -1.50000
N2    3    0.181005    0.307780    0.525112    11.00000    0.03246    0.02795 =
         0.03032    0.00118    0.00520    0.00296
C1    1    0.414555    0.096157    0.648005    11.00000    0.03458    0.02484 =
         0.02823    0.00145    0.00344    0.00218
AFIX  43
H1    2    0.469928   -0.030094    0.692813    11.00000   -1.20000
AFIX   0
C2    1    0.531897    0.304618    0.643997    11.00000    0.02980    0.02797 =
         0.02704   -0.00283    0.00691    0.00149
C3    1    0.377009    0.429008    0.566703    11.00000    0.03305    0.02363 =
         0.03212    0.00031    0.00823    0.00139
AFIX  43
H3    2    0.408236    0.582314    0.546294    11.00000   -1.20000
AFIX   0
C4    1    0.777463    0.374875    0.701787    11.00000    0.02866    0.03438 =
         0.03604   -0.00393    0.00448    0.00254
AFIX  23
H4A   2    0.872243    0.428501    0.651089    11.00000   -1.20000
H4B   2    0.858928    0.235376    0.736236    11.00000   -1.20000
AFIX   0
C5    1    0.784573    0.562646    0.782123    11.00000    0.02634    0.02987 =
         0.02693    0.00353   -0.00040    0.00135
C6    1    0.968409    0.727245    0.796197    11.00000    0.02899    0.03646 =
         0.03584    0.00598    0.00327   -0.00187
AFIX  43
H6    2    1.083272    0.724351    0.752955    11.00000   -1.20000
AFIX   0
C7    1    0.986209    0.895036    0.872289    11.00000    0.03981    0.03410 =
         0.04429    0.00114   -0.00472   -0.00835
AFIX  43
H7    2    1.113464    1.005361    0.881061    11.00000   -1.20000
AFIX   0
C8    1    0.820565    0.903137    0.935418    11.00000    0.04615    0.03856 =
         0.03939   -0.00932   -0.00522    0.00398
AFIX  43
H8    2    0.833562    1.017860    0.987870    11.00000   -1.20000
AFIX   0
C9    1    0.634935    0.742282    0.921598    11.00000    0.03703    0.04567 =
         0.03368   -0.00400    0.00619    0.00482
AFIX  43
H9    2    0.518731    0.748123    0.964163    11.00000   -1.20000
AFIX   0
C10   1    0.617717    0.572665    0.845947    11.00000    0.02942    0.03484 =
         0.03316    0.00075    0.00325   -0.00194
AFIX  43
H10   2    0.490632    0.462217    0.837655    11.00000   -1.20000
REM #####
AFIX   0
HKLF 4
REM  Mezei148_0m_a.res in P2(1)
REM wR2 = 0.0843, GooF = S = 1.080, Restrained GooF = 1.080 for all data
REM R1 = 0.0320 for 1549 Fo > 4sig(Fo) and 0.0369 for all 1612 data
REM 112 parameters refined using 1 restraints
END
WGHT      0.0258      0.0329
REM Instructions for potential hydrogen bonds
HTAB N1 N2_$1
REM Highest difference peak  0.145,  deepest hole -0.158,  1-sigma level  0.034
Q1    1   0.7744  0.4765  0.7406  11.00000  0.05    0.14
Q2    1   0.1272  0.3412  0.4559  11.00000  0.05    0.12
Q3    1   0.2770  0.4192  0.4123  11.00000  0.05    0.12
Q4    1   0.3774  0.0498  0.5820  11.00000  0.05    0.11
Q5    1   0.9845  0.8358  0.9394  11.00000  0.05    0.11
Q6    1   0.6248  0.5958  0.7775  11.00000  0.05    0.10
Q7    1   0.4481 -0.0639  0.6633  11.00000  0.05    0.10
Q8    1   1.0068  0.7798  0.7145  11.00000  0.05    0.10
Q9    1   0.4203  0.7471  0.5454  11.00000  0.05    0.10
Q10   1   0.4257  0.2501  0.6860  11.00000  0.05    0.10
Q11   1   0.8866  0.5561  0.5742  11.00000  0.05    0.09
Q12   1   0.5855  0.6707  0.6210  11.00000  0.05    0.09
Q13   1   1.2169  0.7655  0.6443  11.00000  0.05    0.09
Q14   1   0.8040  0.2816  0.7936  11.00000  0.05    0.09
Q15   1   0.3906  0.3688  0.6597  11.00000  0.05    0.09
Q16   1   0.8075  1.2325  0.9198  11.00000  0.05    0.09
Q17   1   0.6208  0.3395  0.6754  11.00000  0.05    0.09
Q18   1   1.2085  0.9500  0.9530  11.00000  0.05    0.09
Q19   1   0.5407 -0.2126  0.7333  11.00000  0.05    0.09
Q20   1   0.9013  0.8990  1.0169  11.00000  0.05    0.09
;
_shelx_res_checksum              78909
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.2067(3) 0.1035(3) 0.57682(11) 0.0298(3) Uani d 1 . .
H H1N 0.097(4) -0.009(4) 0.5558(18) 0.045 Uiso d 1 . .
N N2 0.1810(3) 0.3078(3) 0.52511(10) 0.0304(3) Uani d 1 . .
C C1 0.4146(3) 0.0962(3) 0.64801(12) 0.0296(4) Uani d 1 . .
H H1 0.469928 -0.030094 0.692813 0.036 Uiso calc 1 . .
C C2 0.5319(3) 0.3046(3) 0.64400(12) 0.0281(4) Uani d 1 . .
C C3 0.3770(3) 0.4290(3) 0.56670(13) 0.0294(4) Uani d 1 . .
H H3 0.408236 0.582314 0.546294 0.035 Uiso calc 1 . .
C C4 0.7775(3) 0.3749(3) 0.70179(14) 0.0333(4) Uani d 1 . .
H H4A 0.872243 0.428501 0.651089 0.040 Uiso calc 1 . .
H H4B 0.858928 0.235376 0.736236 0.040 Uiso calc 1 . .
C C5 0.7846(3) 0.5626(3) 0.78212(12) 0.0285(4) Uani d 1 . .
C C6 0.9684(3) 0.7272(3) 0.79620(14) 0.0342(4) Uani d 1 . .
H H6 1.083272 0.724351 0.752955 0.041 Uiso calc 1 . .
C C7 0.9862(4) 0.8950(4) 0.87229(15) 0.0413(5) Uani d 1 . .
H H7 1.113464 1.005361 0.881061 0.050 Uiso calc 1 . .
C C8 0.8206(4) 0.9031(4) 0.93542(15) 0.0433(5) Uani d 1 . .
H H8 0.833562 1.017860 0.987870 0.052 Uiso calc 1 . .
C C9 0.6349(3) 0.7423(4) 0.92160(14) 0.0389(5) Uani d 1 . .
H H9 0.518731 0.748123 0.964163 0.047 Uiso calc 1 . .
C C10 0.6177(3) 0.5727(3) 0.84595(13) 0.0329(4) Uani d 1 . .
H H10 0.490632 0.462217 0.837655 0.039 Uiso calc 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
N1 0.0313(7) 0.0251(7) 0.0323(7) -0.0007(6) 0.0050(6) -0.0005(6)
N2 0.0325(7) 0.0279(7) 0.0303(7) 0.0030(6) 0.0052(6) 0.0012(6)
C1 0.0346(9) 0.0248(8) 0.0282(7) 0.0022(7) 0.0034(6) 0.0014(6)
C2 0.0298(8) 0.0280(8) 0.0270(7) 0.0015(7) 0.0069(6) -0.0028(7)
C3 0.0330(9) 0.0236(8) 0.0321(8) 0.0014(7) 0.0082(6) 0.0003(6)
C4 0.0287(9) 0.0344(10) 0.0360(8) 0.0025(7) 0.0045(7) -0.0039(7)
C5 0.0263(8) 0.0299(9) 0.0269(7) 0.0013(7) -0.0004(6) 0.0035(6)
C6 0.0290(9) 0.0365(9) 0.0358(9) -0.0019(8) 0.0033(7) 0.0060(7)
C7 0.0398(11) 0.0341(9) 0.0443(10) -0.0084(8) -0.0047(8) 0.0011(8)
C8 0.0461(12) 0.0386(10) 0.0394(10) 0.0040(9) -0.0052(8) -0.0093(8)
C9 0.0370(10) 0.0457(12) 0.0337(9) 0.0048(9) 0.0062(7) -0.0040(8)
C10 0.0294(8) 0.0348(9) 0.0332(8) -0.0019(7) 0.0033(6) 0.0008(7)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 N2 . . 111.63(14) ?
C1 N1 H1N . . 130.0(15) ?
N2 N1 H1N . . 118.0(15) ?
C3 N2 N1 . . 104.56(13) ?
N1 C1 C2 . . 107.75(15) ?
N1 C1 H1 . . 126.1 ?
C2 C1 H1 . . 126.1 ?
C1 C2 C3 . . 103.75(15) ?
C1 C2 C4 . . 128.29(16) ?
C3 C2 C4 . . 127.76(17) ?
N2 C3 C2 . . 112.30(15) ?
N2 C3 H3 . . 123.8 ?
C2 C3 H3 . . 123.8 ?
C2 C4 C5 . . 116.15(15) ?
C2 C4 H4A . . 108.2 ?
C5 C4 H4A . . 108.2 ?
C2 C4 H4B . . 108.2 ?
C5 C4 H4B . . 108.2 ?
H4A C4 H4B . . 107.4 ?
C10 C5 C6 . . 118.22(16) ?
C10 C5 C4 . . 122.19(15) ?
C6 C5 C4 . . 119.55(16) ?
C7 C6 C5 . . 120.94(18) ?
C7 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
C8 C7 C6 . . 120.44(19) ?
C8 C7 H7 . . 119.8 ?
C6 C7 H7 . . 119.8 ?
C7 C8 C9 . . 119.31(18) ?
C7 C8 H8 . . 120.3 ?
C9 C8 H8 . . 120.3 ?
C8 C9 C10 . . 120.38(18) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C9 C10 C5 . . 120.69(17) ?
C9 C10 H10 . . 119.7 ?
C5 C10 H10 . . 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.351(2) ?
N1 N2 . 1.353(2) ?
N1 H1N . 0.90(2) ?
N2 C3 . 1.332(2) ?
C1 C2 . 1.378(3) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.401(2) ?
C2 C4 . 1.500(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.511(2) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C10 . 1.391(3) ?
C5 C6 . 1.392(2) ?
C6 C7 . 1.384(3) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.378(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.385(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.388(3) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
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
_geom_hbond_publ_flag
N1 H1N N2 2_546 0.90(2) 2.01(2) 2.887(2) 163(2) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 N2 C3 . . . . -0.69(18) ?
N2 N1 C1 C2 . . . . 0.29(19) ?
N1 C1 C2 C3 . . . . 0.21(18) ?
N1 C1 C2 C4 . . . . -174.91(16) ?
N1 N2 C3 C2 . . . . 0.84(18) ?
C1 C2 C3 N2 . . . . -0.67(19) ?
C4 C2 C3 N2 . . . . 174.49(15) ?
C1 C2 C4 C5 . . . . -112.26(19) ?
C3 C2 C4 C5 . . . . 73.7(2) ?
C2 C4 C5 C10 . . . . 39.2(2) ?
C2 C4 C5 C6 . . . . -143.18(17) ?
C10 C5 C6 C7 . . . . 0.6(3) ?
C4 C5 C6 C7 . . . . -177.05(16) ?
C5 C6 C7 C8 . . . . -0.4(3) ?
C6 C7 C8 C9 . . . . -0.4(3) ?
C7 C8 C9 C10 . . . . 0.9(3) ?
C8 C9 C10 C5 . . . . -0.7(3) ?
C6 C5 C10 C9 . . . . -0.1(3) ?
C4 C5 C10 C9 . . . . 177.52(16) ?