#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:04:42 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023183.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_2023183
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_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_formula_iupac          'C10 H12 N4'
_chemical_formula_moiety         'C10 H12 N4'
_chemical_formula_sum            'C10 H12 N4'
_chemical_formula_weight         188.24
_chemical_name_systematic
;
3,5-Diamino-4-benzyl-1<i>H</i>-pyrazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 98.247(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.410(2)
_cell_length_b                   4.7271(7)
_cell_length_c                   11.4664(15)
_cell_measurement_reflns_used    7332
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.3378
_cell_measurement_theta_min      5.1342
_cell_volume                     933.9(2)
_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 0.971
_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  0.0626
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10090
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.784
_diffrn_reflns_theta_min         5.134
_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    0.685
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5428
_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    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0335P)^2^+0.2938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                1817
_reflns_number_total             1963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2305.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2023182--2023183.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023183
_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   0.858
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_file
;
  -2   0   0 348.860 28.0043   1
   2   0   0 331.963 28.8156   2
  -3   0   0 15.2879 1.62879   1
  -3   0   0 13.6866 1.51208   8
   3   0   0 8.31142 3.24135   2
   4   0   0 7436.00 608.106   2
   5   0   0 83.4587 11.5419   2
   5   0   0 87.9407 7.69669   8
  -5   0   0 89.7240 7.63592   1
  -5   0   0 84.4236 7.61672   8
   6   0   0 456.745 40.4947   2
   6   0   0 451.999 37.7644   8
   7   0   0 19.3767 2.70881   8
   7   0   0 35.6398 10.2290   2
  -7   0   0 27.2915 3.07484   1
  -7   0   0 18.1890 2.85608   8
   8   0   0 834.385 75.7117   2
  -9   0   0 101.127 9.23432   1
  -9   0   0 94.1243 9.00360   8
   9   0   0 87.5795 26.5954   2
  10   0   0 19.3318 1.69994   5
 -10   0   0 18.2053 1.72512   5
 -10   0   0 21.3461 3.12653   8
 -10   0   0 20.9864 4.88600   1
  10   0   0 9.55363 14.2293   2
 -11   0   0 54.1809 4.56117   4
 -11   0   0 63.3733 6.16662   8
 -11   0   0 44.4915 4.44070   5
  11   0   0 24.0658 19.9137   2
 -11   0   0 59.1739 6.90735   1
  12   0   0 164.489 37.3704   2
 -12   0   0 342.196 26.1552   4
 -12   0   0 340.348 27.9113   1
 -12   0   0 269.350 26.0316   5
 -12   0   0 365.578 27.8661   8
 -13   0   0 22.2037 5.06801   1
  13   0   0 -13.402 31.4631   2
  13   0   0 23.6041 2.17335   4
  13   0   0 23.0524 2.03328   5
 -13   0   0 22.6838 2.19850   4
 -14   0   0 114.278 9.00972   4
  14   0   0 109.332 8.87982   5
 -14   0   0 89.1161 12.6068   1
 -15   0   0 548.437 55.9679   1
  15   0   0 709.226 53.7067   4
 -15   0   0 700.139 53.7049   4
 -16   0   0 6.50022 7.47393   1
 -16   0   0 16.3042 1.86301   4
  16   0   0 18.7976 1.81656   4
  16   0   0 17.7395 1.61296   5
 -17   0   0 92.0275 7.17941   4
 -17   0   0 30.7347 15.0562   1
  17   0   0 89.2073 7.15234   4
 -18   0   0 25.3891 2.39263   4
 -19   0   0 129.395 10.7185   4
 -20   0   0 3.31544 0.61176   4
 -21   0   0 18.0378 1.75978   4
   0  -1   0 0.61232 0.46818   8
   0   1   0 0.34429 0.32016   6
  -1  -1   0 1.94060 0.62736   8
   1   1   0 0.66557 0.35237   6
   1   1   0 0.32260 2.11023   2
   1   1   0 1.95058 0.40030   1
  -1   1   0 0.50102 0.40426   6
  -2  -1   0 11.5449 1.57849   8
   2   1   0 11.7661 1.31558   6
   2   1   0 13.0143 1.52590   1
  -2   1   0 11.3973 1.24306   6
  -2   1   0 12.9294 1.27811   1
  -2   1   0 16.2886 3.52533   2
   2   1   0 19.4260 3.64359   2
  -3   1   0 4876.93 398.671   2
   3   1   0 4982.01 398.884   2
  -3   1   0 4764.93 397.626   1
  -4   1   0 2165.83 192.206   2
  -4   1   0 2381.69 189.836   1
   4   1   0 2418.23 191.519   2
   5  -1   0 145.572 12.6776   8
  -5  -1   0 145.659 12.9795   8
  -5   1   0 159.776 12.6764   1
   5   1   0 161.963 13.5300   8
  -5   1   0 134.151 12.4581   6
   5   1   0 166.690 15.9521   2
  -5   1   0 142.053 22.0933   2
  -6  -1   0 1454.88 116.667   1
   6  -1   0 1394.52 116.109   8
  -6   1   0 1446.25 116.054   1
   6   1   0 1366.53 118.514   2
   7  -1   0 1155.68 97.7640   8
  -7  -1   0 1140.28 98.0331   1
  -7   1   0 1264.19 97.7147   1
   7   1   0 1204.41 100.895   2
   8  -1   0 1021.76 86.8503   8
  -8  -1   0 1003.46 87.1404   1
   8  -1   0 978.915 86.0642   5
  -8  -1   0 1117.24 87.2394   8
  -8   1   0 1167.79 86.7991   1
   8   1   0 1034.51 90.5217   2
  -9  -1   0 28.3319 2.58375   5
  -9  -1   0 34.5349 4.05087   8
   9  -1   0 29.2850 2.57308   5
  -9  -1   0 31.7990 8.17015   1
   9   1   0 26.8082 10.8531   2
  -9   1   0 30.2090 3.90022   1
  10  -1   0 173.129 14.6326   5
 -10  -1   0 159.671 17.3717   1
 -10  -1   0 198.743 16.2978   8
 -10  -1   0 174.179 14.6377   5
  10   1   0 178.385 27.9223   2
 -10   1   0 168.849 14.9971   6
 -10   1   0 193.398 15.7746   1
 -11  -1   0 783.831 67.8328   1
 -11  -1   0 848.968 67.5475   8
 -11  -1   0 794.189 65.7808   5
  11   1   0 831.411 65.8405   4
 -11   1   0 792.444 65.8117   4
 -11   1   0 790.174 66.8567   1
 -11   1   0 795.326 66.1884   6
 -12  -1   0 7.16620 3.44614   8
  12  -1   0 6.69163 0.78426   5
 -12  -1   0 4.68408 8.63861   1
 -12  -1   0 3.96964 0.81052   4
 -12  -1   0 6.60824 0.85425   5
  12   1   0 6.44539 0.89772   4
 -12   1   0 5.09655 0.88834   4
  12   1   0 -0.0743 20.3135   2
 -12   1   0 4.71909 2.70392   1
 -12   1   0 6.80183 1.27564   6
 -13  -1   0 282.429 23.0539   4
  13  -1   0 292.455 22.9477   5
 -13  -1   0 284.024 22.9395   5
 -13   1   0 287.737 23.0195   4
  13   1   0 285.701 23.0311   4
  13   1   0 337.253 46.5064   2
 -13   1   0 268.197 24.5772   1
 -13   1   0 253.494 23.1374   7
 -13   1   0 277.729 23.4962   6
 -14  -1   0 523.344 40.8786   4
 -14  -1   0 511.493 40.7498   5
  14   1   0 514.875 40.8425   4
 -14   1   0 452.269 42.4466   1
  14   1   0 401.637 66.0740   2
 -14   1   0 501.154 40.8202   4
 -15  -1   0 274.669 21.6147   4
  15  -1   0 259.261 21.5878   4
 -15  -1   0 256.985 21.4647   5
  15   1   0 113.823 40.9047   2
 -15   1   0 261.086 23.9423   1
 -15   1   0 267.435 21.5583   4
  15   1   0 268.091 21.5723   4
 -16   1   0 -0.7543 4.71009   1
  16   1   0 83.1885 58.1536   2
 -17  -1   0 89.2828 7.29242   4
  17  -1   0 87.8243 7.14770   5
 -17   1   0 61.3179 12.7518   1
 -17   1   0 88.5965 7.24669   4
  17   1   0 85.9884 7.23861   4
 -18  -1   0 66.2738 5.89108   4
  18  -1   0 69.5063 5.76388   5
 -18   1   0 72.4288 5.86381   4
 -19  -1   0 0.26055 0.52303   4
 -19   1   0 -0.0004 0.58198   4
 -20  -1   0 2.80919 0.56457   4
  20   1   0 3.16322 0.44150  10
 -20   1   0 3.11974 0.51850   4
 -21  -1   0 52.6189 4.75359   4
 -21   1   0 60.0989 4.67920   4
   1  -2   0 190.774 16.7386   8
  -1   2   0 203.007 16.4751   6
  -2  -2   0 0.82636 0.86411   8
   2  -2   0 4.49857 1.16177   8
   2   2   0 -2.1556 3.13757   2
  -2   2   0 5.15154 0.95316   6
   2   2   0 0.44229 0.59246   6
   3  -2   0 256.702 21.5124  11
  -3  -2   0 256.343 21.9330   8
  -3   2   0 259.804 21.3775   6
   3   2   0 264.158 21.4855   6
   3   2   0 258.328 22.8678   2
   3   2   0 247.873 21.2990   1
   4  -2   0 137.487 12.3593   8
  -4  -2   0 157.322 12.9755   8
   4  -2   0 126.343 12.4175  11
  -4   2   0 157.424 12.2882   6
   4   2   0 147.417 12.4807   1
  -5  -2   0 3.95260 1.36506   8
   5  -2   0 4.16633 1.26329   8
   5   2   0 5.91945 6.17255   2
  -5   2   0 6.75808 1.30927   1
   5   2   0 5.33302 2.04125   1
  -5   2   0 5.06693 1.07825   6
  -5   2   0 3.84658 1.12796   1
   6  -2   0 887.269 79.0943   8
  -6  -2   0 999.773 79.9264   8
  -6  -2   0 808.946 78.6391   5
  -6   2   0 1048.02 79.1289   6
   6   2   0 991.410 79.4943   1
  -6   2   0 976.716 79.0237   1
   6   2   0 1059.27 82.4164   2
  -7  -2   0 11.9617 1.29907   5
   7  -2   0 17.1116 2.10723   8
  -7  -2   0 14.1745 2.71420   8
   7   2   0 17.7399 8.87251   2
  -7   2   0 12.8470 1.70576   6
  -7   2   0 15.0585 2.35108   1
  -8  -2   0 345.986 29.2794   5
   8  -2   0 317.564 29.2640   5
  -8  -2   0 361.229 30.8692   8
  -8   2   0 364.499 29.7191   6
  -8   2   0 390.319 29.9743   1
   8   2   0 391.341 36.0702   2
  -9  -2   0 40.5196 5.14951   8
  -9  -2   0 38.1186 3.37363   5
   9  -2   0 39.3187 3.31233   5
  -9   2   0 36.5458 3.32708   4
   9   2   0 35.5944 12.9600   2
  -9   2   0 43.1618 4.58337   1
  -9   2   0 39.4521 3.78365   6
 -10  -2   0 6.68090 2.37054   8
 -10  -2   0 8.51807 0.89945   5
  10  -2   0 8.88979 0.81071   5
 -10   2   0 4.50033 2.03744   1
 -10   2   0 5.80293 1.28625   6
 -10   2   0 4.55134 0.76558   3
 -10   2   0 5.12159 0.79674   4
  10   2   0 5.81516 0.85130   4
 -10   2   0 4.85976 0.82663   7
  10   2   0 18.6215 14.4979   2
 -11  -2   0 25.7644 2.28476   5
  11  -2   0 26.3527 2.23927   5
 -11   2   0 22.9399 2.31602   7
  11   2   0 25.7567 2.30283   4
  11   2   0 15.0668 16.1508   2
 -11   2   0 24.5859 2.24180   3
 -11   2   0 26.9327 2.98905   6
 -11   2   0 24.4196 2.26499   4
 -11   2   0 27.4132 4.16462   1
  12  -2   0 415.246 34.7114   5
 -12  -2   0 450.110 34.7336   5
 -12   2   0 395.431 34.8090   7
  12   2   0 328.980 48.1262   2
  12   2   0 434.983 34.7773   4
 -12   2   0 449.508 35.9703   1
 -12   2   0 426.105 34.7970   4
 -13  -2   0 3.59038 0.69316   5
  13  -2   0 5.61366 0.81615   5
 -13   2   0 2.22492 2.93950   1
 -13   2   0 4.01619 0.73174   7
 -13   2   0 4.91611 0.68794   3
  13   2   0 5.80161 0.81778   4
  13   2   0 5.65525 23.0872   2
 -13   2   0 4.73424 0.73250   4
 -14  -2   0 1.58785 1.40047   4
  14  -2   0 2.98828 0.56165   5
 -14  -2   0 2.60616 0.59879   5
 -14   2   0 4.31235 3.27062   1
 -14   2   0 2.30330 0.52539   3
 -14   2   0 2.68065 0.60348   4
  14   2   0 32.2712 30.4608   2
  14   2   0 2.78035 0.64427   4
 -15  -2   0 26.5601 2.15230   5
 -15  -2   0 21.4899 2.41836   4
  15   2   0 19.7161 2.50319   4
 -15   2   0 23.4377 2.06975   3
 -15   2   0 23.9569 4.70747   1
  15   2   0 44.9441 36.8586   2
 -16  -2   0 10.9175 1.48789   4
 -16   2   0 11.1892 7.42290   1
  16   2   0 36.3662 37.6434   2
 -16   2   0 13.1938 1.30840   4
  17  -2   0 57.8399 4.35761   5
 -17  -2   0 45.5856 4.44270   4
 -17  -2   0 49.3415 4.32999   5
 -17   2   0 52.6642 4.36856   4
  17   2   0 53.1233 4.42895  10
  18  -2   0 72.1665 5.39502   5
 -18  -2   0 49.3187 5.46342   4
 -18   2   0 67.4706 5.39531   4
  18   2   0 70.0534 5.46005  10
  19  -2   0 55.1089 4.25674   5
  19   2   0 49.1503 4.27208  10
 -19   2   0 48.7629 4.28026   4
  20   2   0 23.1250 2.04682  10
   0  -3   0 0.81444 1.09785   8
   0   3   0 0.60529 0.75259   6
   0   3   0 0.29232 0.37077   7
   0   3   0 0.28059 0.48534   9
  -1  -3   0 194.856 17.9649   8
   1  -3   0 199.715 17.8558   8
   1   3   0 203.644 16.8772  10
   1   3   0 209.704 17.3954   6
   1   3   0 201.434 16.7775   9
  -1   3   0 207.070 17.3339   6
   1   3   0 204.596 16.8542   7
  -1   3   0 207.292 16.7845   9
  -1   3   0 203.054 16.8419   7
  -2  -3   0 13.1106 3.95793   8
   2  -3   0 12.9849 2.28738  11
   2  -3   0 13.7378 2.53157   8
   2   3   0 12.5916 1.33868   9
   2   3   0 18.7152 2.16398   6
   2   3   0 11.9007 1.39971   7
  -2   3   0 12.3433 1.35451   9
  -2   3   0 14.3225 1.90636   6
  -2   3   0 12.6078 1.37177   7
  -2   3   0 12.0168 1.25295   3
   2   3   0 11.2986 1.30459  10
  -3  -3   0 68.0360 7.89059   8
   3  -3   0 68.7242 7.38554   8
  -3   3   0 79.6409 6.64227  10
  -3   3   0 81.4196 6.66208   7
   3   3   0 76.5519 6.59244  10
   3   3   0 98.9020 6.87326   9
   3   3   0 73.9422 6.94336   7
  -3   3   0 74.3648 6.52829   3
  -3   3   0 83.2674 7.16164   6
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  15   2  -2 44.1218 34.6050   2
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  14   2  -2 230.350 19.0182   4
 -14   2   2 225.476 18.9899   4
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  14   2  -2 239.008 43.3836   2
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  13  -2  -2 184.185 14.7924   5
 -13   2   2 178.071 14.8075   4
  13   2  -2 123.035 27.8437   2
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  13   2  -2 180.162 14.8316   4
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  12  -2  -2 17.1720 1.75517   5
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  12   2  -2 19.3583 1.81842   4
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  12   2  -2 32.2618 18.5628   2
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  11  -2  -2 75.1086 6.33291   5
  11   2  -2 75.8361 6.37373   4
 -11   2   2 74.2085 6.34455   4
 -11   2   2 77.4564 6.33417   3
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  11   2  -2 99.5325 20.2706   2
  10  -2  -2 395.809 33.9699   5
 -10  -2   2 464.192 36.8032   8
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  10   2  -2 404.682 34.0077   4
 -10   2   2 408.754 33.9758   3
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  10   2  -2 390.508 41.7044   2
   9  -2  -2 23.0675 2.08084   5
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  -9  -2   2 22.2782 2.07986   5
  -9   2   2 22.6239 2.07003   4
  -9   2   2 23.3294 2.09606   3
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   9   2  -2 21.9814 2.35917   4
   9   2  -2 24.6607 11.8105   2
  -9   2   2 19.2792 6.94999   1
   8  -2  -2 123.527 11.4224  11
  -8  -2   2 126.571 10.8944   5
   8  -2  -2 122.018 10.8768   5
  -8  -2   2 132.707 12.4328   8
  -8   2   2 121.923 13.0993   1
  -8   2   2 133.981 11.0158  10
  -8   2   2 129.934 10.8965   3
  -8   2   2 165.456 11.6177   1
   8   2  -2 154.959 18.1934   2
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  -7  -2   2 26.1725 2.61171   5
   7  -2  -2 28.9214 3.20043  11
  -7   2   2 38.9368 3.23265   6
  -7   2   2 30.6118 3.22491   1
  -7   2   2 35.4087 5.41953   1
   7   2  -2 27.6268 8.33173   2
   6  -2  -2 726.217 60.5730  11
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  -6  -2   2 776.091 61.4132   8
   6   2  -2 778.016 63.1678   2
   6   2  -2 632.446 71.5451   2
  -6   2   2 749.607 60.1566   6
  -6   2   2 783.057 60.2905   1
  -6   2   2 727.291 60.5837   1
   5  -2  -2 9.61542 1.76253  11
  -5  -2   2 9.81412 2.31835   8
   5   2  -2 13.8103 17.1260   2
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   5   2  -2 10.2678 1.55683   6
  -5   2   2 9.07360 1.45302   1
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   5   2  -2 15.2313 5.58694   2
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   4  -2  -2 64.5353 5.78033  11
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  -4   2   2 59.0463 5.16263   6
   4   2  -2 56.4212 8.73426   2
   4   2  -2 58.4902 5.37642   6
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   3  -2  -2 142.327 12.3858  11
  -3   2   2 131.027 11.7911   1
   3   2  -2 125.114 17.9886   2
  -3   2   2 144.208 11.8113   6
   3   2  -2 145.216 11.9837   6
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   3   2  -2 141.251 13.7919   2
   2  -2  -2 921.618 99.7880   8
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  -2   2   2 1309.98 99.8647   1
   2   2  -2 1249.17 101.244   2
   2   2  -2 1316.58 100.747   2
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   1   2  -2 6.97929 3.46379   2
   1   2  -2 7.24845 1.54985   6
   1   2  -2 4.72100 2.69538   2
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   0   2   2 3.57851 0.94033   1
   0   2  -2 0.68255 0.49524   6
   0   2   2 1.84937 4.24767   2
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   1   2   2 740.480 61.5916   2
   1   2   2 761.713 60.0437   1
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   2   2   2 240.958 24.3475   2
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  -3   2  -2 373.994 31.0696   1
  -3   2  -2 370.633 32.1844   2
   3   2   2 383.542 34.2353   2
   3   2   2 392.053 31.4173   1
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   4   2   2 87.7325 13.4945   2
   4   2   2 83.2778 7.79080   1
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   5   2   2 521.646 45.0457   2
  -5   2  -2 495.798 44.0643   2
   5   2   2 479.792 41.1307   1
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   6  -2   2 1069.50 108.940   5
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   6   2   2 1432.76 113.993   2
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   7  -2   2 245.445 23.1219   5
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   7   2   2 267.761 31.0120   2
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   8  -2   2 101.314 8.31178   5
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  -8   2  -2 99.5844 8.35586   3
  -8   2  -2 132.269 30.0908   2
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   8   2   2 121.504 20.0788   2
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   9  -2   2 45.1176 3.78687   5
   9   2   2 35.6435 15.8223   2
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  -9   2  -2 43.8621 3.81516   3
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  14   2   2 63.4485 35.2830   2
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  15   2   2 189.791 65.4181   2
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  15   2   2 283.371 23.0241  10
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  13   3  -2 172.865 29.1762   2
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   9   3  -2 344.892 34.7774   2
  -9   3   2 351.539 27.0707   3
   9   3  -2 283.181 27.2414   9
  -9   3   2 335.185 27.1355  10
   9   3  -2 342.185 27.1549  10
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   8   3  -2 140.636 11.7479   4
   8   3  -2 147.463 11.8819  10
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   8   3  -2 165.531 20.5982   2
   8   3  -2 122.256 11.8047   9
   8   3  -2 149.466 30.9850   2
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   7  -3  -2 91.3620 9.67951   5
   7   3  -2 110.823 16.5056   2
   7   3  -2 113.205 9.65354   4
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   7   3  -2 118.804 9.75417   9
  -7   3   2 110.667 9.78061   9
   7   3  -2 126.601 9.92120   7
   7   3  -2 117.883 21.5209   2
  -7   3   2 121.320 9.84938   7
   7   3  -2 122.236 9.78908  10
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   6   3  -2 274.522 20.9581   7
   6   3  -2 216.683 20.7008   4
   6   3  -2 259.811 20.8311  10
   6   3  -2 256.709 20.8144   9
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   6   3  -2 245.133 24.5539   2
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   6   3  -2 243.425 22.9679   2
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   5   3  -2 23.6776 2.15055   7
   5   3  -2 22.3254 2.01169  10
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   4   3  -2 2.78626 0.82848  10
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   4   3  -2 3.73070 1.31085   6
   4   3  -2 4.44954 0.71277   9
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   3   3  -2 289.861 23.1882   9
   3   3  -2 287.764 23.8390   6
   3   3  -2 262.598 23.1214  10
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   2   3  -2 47.1159 6.75386   6
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   1   3  -2 121.334 9.75848   7
   1   3  -2 103.977 9.43283   3
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   1   3  -2 124.237 10.3582   6
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   0   3  -2 21.8569 2.23792   7
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   1   3   2 86.2232 7.43697   7
   1   3   2 76.3789 7.51515  10
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  -1   3  -2 94.0134 7.76908   7
   1   3   2 91.6933 7.74784   9
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   2  -3   2 365.776 30.6401   8
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   2   3   2 351.635 28.9589   9
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  -2   3  -2 396.702 29.0740   3
  -2   3  -2 353.137 28.9823   7
   2   3   2 331.046 29.1129   7
   2   3   2 351.625 28.9298  10
   3  -3   2 208.630 17.3288   8
  -3  -3  -2 166.649 15.2318   5
  -3  -3  -2 174.371 16.7986   8
  -3   3  -2 189.793 15.3357   7
  -3   3  -2 184.134 15.2200   3
   3   3   2 195.096 15.2946  10
  -3   3  -2 189.489 15.2664   9
   3   3   2 173.360 15.3740   7
   3   3   2 184.103 15.3011   9
  -4  -3  -2 280.581 28.1433   5
  -4  -3  -2 313.286 29.8892   8
  -4   3  -2 365.957 28.3292   7
  -4   3  -2 354.551 28.2385   9
   4   3   2 342.779 28.2783   9
   4   3   2 371.339 28.2852  10
  -4   3  -2 355.388 28.2077   3
  -4   3  -2 369.249 28.9304   6
  -5  -3  -2 264.029 22.0701   5
  -5  -3  -2 236.301 23.8288   8
   5   3   2 271.740 26.1550   2
  -5   3  -2 276.490 22.7678   6
   5   3   2 260.169 22.4284   1
   5   3   2 262.110 22.1339   9
  -5   3  -2 275.008 22.1777   7
  -5   3  -2 279.651 22.0919   9
   5   3   2 287.009 22.1447  10
  -5   3  -2 273.657 22.0645   3
  -6  -3  -2 179.075 14.5690   5
  -6  -3  -2 147.965 16.5880   8
   6   3   2 165.489 15.4758   1
  -6   3  -2 182.897 14.6159   9
  -6   3  -2 185.468 14.6022   3
  -6   3  -2 183.286 15.3280   6
   6   3   2 162.690 22.1540   2
  -6   3  -2 181.651 14.7115   7
   6   3   2 174.949 14.6842   9
   6   3   2 190.417 14.6821  10
  -7  -3  -2 71.2656 5.79599   5
   7  -3   2 62.7428 5.71670   5
  -7   3  -2 71.7266 6.56464   6
   7   3   2 70.9233 15.9652   2
  -7   3  -2 70.2065 5.80586   9
  -7   3  -2 71.1068 5.91791   7
   7   3   2 78.2836 5.98360  10
   7   3   2 62.7278 8.50881   1
  -7   3  -2 60.7493 5.84427   3
   8  -3   2 7.09248 1.29268   5
  -8  -3  -2 14.2996 1.45425   5
   8   3   2 14.6054 1.45939  10
  -8   3  -2 13.9452 1.41339   3
  -8   3  -2 13.6176 2.13591   6
  -8   3  -2 15.9619 1.50413   7
   8   3   2 14.2157 16.0064   2
  -8   3  -2 12.4594 1.34375   9
  -9  -3  -2 1352.04 99.4888   5
  -9   3  -2 1246.51 99.4480   3
   9   3   2 1233.58 106.872   2
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   7   2   3 170.583 24.3900   2
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   8   0 -12 375.314 30.0405   4
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   7   0 -12 170.761 13.2064   4
   7   0 -12 148.398 13.1257   9
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   5   0 -12 88.3843 7.43619   4
   4   0 -12 228.253 18.8252   4
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   8  -1 -12 9.48614 1.13262   4
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   7  -1 -12 63.1908 5.38472   4
   7   1 -12 67.4191 5.37575   4
   7   1 -12 60.2146 5.29084   9
   6  -1 -12 45.1660 3.59163   4
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   6   1 -12 44.5191 3.55477   4
   6   1 -12 32.8892 3.65286   9
   5  -1 -12 22.0413 2.53745   4
   5   1 -12 27.4643 2.38664   4
   5   1 -12 27.5631 2.32438   9
   4  -1 -12 8.04747 1.16664   4
   4   1 -12 5.51129 0.89669   4
   4   1 -12 6.09659 0.81526   9
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   3  -1 -12 156.582 11.6252   4
   3   1 -12 128.338 11.5001   9
   3   1 -12 129.229 11.5121   4
   2  -1 -12 162.706 12.6116   4
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   2   1 -12 149.228 12.5404   4
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  -3   1 -12 70.9933 6.29063   4
  -4  -1 -12 23.8786 2.24619   4
  -4   1 -12 25.1833 2.17671   9
  -4   1 -12 24.2194 2.21221   4
  -5  -1 -12 5.64249 0.88455   4
  -5   1 -12 6.79483 0.80905   4
  -5   1 -12 7.17007 0.76144   9
  -6  -1 -12 0.49850 0.48631   4
  -6   1 -12 0.10461 0.26668   9
  -6   1 -12 0.16709 0.28713   4
  -7  -1 -12 3.98456 0.63060   4
  -7   1 -12 4.13480 0.58417   4
  -7   1 -12 4.60879 0.50203   9
  -8  -1 -12 19.9084 1.94366   4
  -8   1 -12 22.9715 1.85926   4
  -9   1 -12 15.0612 1.30989   4
 -12   2  12 101.963 8.36201   3
 -11   2  12 3.03733 0.44909   4
  11   2 -12 3.05044 0.42651   4
 -11   2  12 2.95314 0.43757   3
 -10   2  12 32.6944 2.92593   4
 -10   2  12 34.1195 2.88626   3
  10   2 -12 36.2149 2.93730   4
  -9   2  12 119.098 9.37664   3
   9   2 -12 113.908 9.39397   4
  -9   2  12 109.203 9.38451   4
  -8   2  12 20.9580 1.78940   3
  -8   2  12 20.2754 1.81612   4
   8   2 -12 20.4129 1.81609   4
  -7  -2  12 19.8499 1.67565   5
   7   2 -12 15.9597 1.60092   9
  -7   2  12 19.2597 1.59599   3
  -7   2  12 17.6803 1.63816   4
   7   2 -12 18.2767 1.64334   4
  -6  -2  12 8.42896 0.94953   5
  -6   2  12 8.58141 0.91981   4
   6   2 -12 7.13031 0.83271   9
   6   2 -12 9.17132 0.93017   4
  -6   2  12 8.52600 0.83915   3
  -5  -2  12 11.5177 1.21738   5
   5  -2 -12 10.8386 1.13012   5
   5   2 -12 11.3367 1.12815   4
  -5   2  12 11.2124 1.04798   3
   5   2 -12 11.0116 1.09253   9
   4  -2 -12 5.52410 0.72790   5
  -4  -2  12 4.58608 0.84924   5
  -4   2  12 5.61180 0.61290   3
   4   2 -12 5.06323 0.67337   9
   4   2 -12 4.58503 0.70892   4
  -3  -2  12 70.6373 5.19536   5
   3  -2 -12 56.9551 5.02623   5
   3   2 -12 57.2040 5.05563   9
   3   2 -12 57.8579 5.05166   4
   2  -2 -12 55.5678 4.97471   5
   2   2 -12 60.9823 5.01762   4
   2   2 -12 62.3549 5.03225   9
   1  -2 -12 16.5980 1.67160   5
   1   2 -12 19.4379 1.68023   9
   1   2 -12 16.7641 1.62001   4
   0   2 -12 97.0558 8.08592   4
   0   2 -12 98.2071 8.11045   9
   1  -2  12 0.47724 0.36399   5
  -1   2 -12 0.58983 0.42341   4
  -1   2 -12 0.27943 0.36452   9
   2  -2  12 354.062 30.1661   5
  -2   2 -12 364.575 30.1658   4
  -2   2 -12 387.639 30.2024   9
   3  -2  12 115.637 10.3531   5
  -3   2 -12 123.152 10.3039   4
  -3   2 -12 136.918 10.3469   9
  -4   2 -12 0.96737 0.33508   9
  -5   2 -12 0.66286 0.32895   9
  -6   2 -12 8.44535 0.86194   9
   5   3 -12 14.8516 1.36147   9
   4   3 -12 54.6524 4.53616   9
   3   3 -12 53.0547 4.41517   9
  -2  -3  12 56.3280 4.62893   5
   2   3 -12 53.3018 4.56388   9
  -1  -3  12 2.45279 0.56774   5
   1   3 -12 2.07906 0.40293   9
   0   3 -12 38.6472 3.24738   9
  -1   3 -12 8.19858 0.78977   9
  -2   3 -12 31.5767 2.65139   9
  -3   3 -12 37.7361 3.14239   9
  12   0 -13 0.07565 0.13894   4
 -12   0  13 0.10089 0.30931   4
 -11   0  13 0.40116 0.40416   4
  11   0 -13 0.46424 0.39210   4
 -10   0  13 0.17219 0.32085   4
  10   0 -13 0.01953 0.37513   4
   9   0 -13 0.12677 0.41267   4
  -9   0  13 0.08401 0.39560   4
  -8   0  13 0.11890 0.35966   4
   8   0 -13 0.13640 0.38297   4
  -7   0  13 0.06080 0.35720   4
   7   0 -13 0.10592 0.29523   4
   7   0 -13 0.12891 0.21126   9
  -6   0  13 -0.3641 0.32252   4
   6   0 -13 -0.0064 0.24087   9
   6   0 -13 -0.1151 0.35856   4
   5   0 -13 0.30731 0.31099   9
   5   0 -13 0.04498 0.31457   4
   4   0 -13 0.22000 0.37877   4
   3   0 -13 0.13887 0.40842   4
   2   0 -13 0.58787 0.37777   4
   1   0 -13 -0.0651 0.34251   4
   0   0 -13 0.04793 0.34351   4
  -1   0 -13 0.12712 0.37759   4
  -2   0 -13 -0.0363 0.35630   4
  -3   0 -13 0.17170 0.32607   4
  -4   0 -13 -0.1073 0.29239   4
  -4   0 -13 0.18200 0.22590   9
  -5   0 -13 -0.0223 0.32341   4
  -5   0 -13 0.06932 0.22979   9
  -6   0 -13 -0.1991 0.23004   4
  -6   0 -13 -0.0204 0.28583   9
  -7   0 -13 -0.0530 0.17881   4
 -12   1  13 3.36058 0.47070   4
  12   1 -13 3.14630 0.47427   4
 -12   1  13 3.74033 0.43139   3
  11   1 -13 60.6611 4.96441   4
 -11   1  13 63.8367 4.93865   3
 -11   1  13 55.2113 4.94830   4
 -10   1  13 144.278 9.74860   3
  10   1 -13 106.340 9.81295   4
 -10   1  13 104.488 9.76427   4
   9  -1 -13 -0.2836 0.37483   4
  -9   1  13 0.25379 0.28209   4
   9   1 -13 0.51479 0.29255   4
  -8  -1  13 0.40082 0.50770   4
   8  -1 -13 0.68467 0.28421   4
   8   1 -13 1.20098 0.35483   4
  -8   1  13 2.04540 0.40220   4
   7  -1 -13 30.5165 2.76084   4
  -7  -1  13 28.0961 2.73524   4
   7   1 -13 33.6995 2.73738   4
  -7   1  13 33.9102 2.73065   4
  -6  -1  13 72.6526 6.52422   4
   6  -1 -13 79.0585 6.57469   4
   6   1 -13 75.5552 6.58031   9
  -6   1  13 79.7026 6.52816   4
   6   1 -13 85.6267 6.55543   4
  -5  -1  13 0.31228 0.37034   4
   5  -1 -13 0.33565 0.43093   4
   5   1 -13 -0.0211 0.36331   4
   5   1 -13 0.22239 0.26631   9
  -4  -1  13 1.44819 0.43033   4
   4  -1 -13 1.68096 0.46717   4
   4   1 -13 2.28444 0.39663   9
   4   1 -13 1.92516 0.43192   4
   3  -1 -13 37.3501 3.45687   4
   3   1 -13 41.2747 3.42228   9
   3   1 -13 41.7381 3.45525   4
   2  -1 -13 27.4925 2.70629   4
   2   1 -13 32.7634 2.67841   9
   2   1 -13 31.8710 2.70057   4
   1  -1 -13 77.2325 7.03889   4
   1   1 -13 91.2023 7.02854   9
   1   1 -13 84.3121 7.02655   4
   0  -1 -13 23.2609 2.22766   4
   0   1 -13 25.6242 2.19237   9
   0   1 -13 25.4615 2.21219   4
  -1  -1 -13 17.1134 2.15709   4
  -1   1 -13 27.1397 2.07228   9
  -1   1 -13 24.5034 2.07831   4
  -2  -1 -13 58.7331 5.33123   4
  -2   1 -13 67.6012 5.31009   9
  -2   1 -13 64.1527 5.31468   4
  -3  -1 -13 26.3270 2.42489   4
  -3   1 -13 29.7212 2.40027   9
  -3   1 -13 27.5122 2.40124   4
  -4  -1 -13 0.04981 0.32611   4
  -4   1 -13 0.07649 0.29996   9
  -4   1 -13 -0.0671 0.29694   4
  -5  -1 -13 8.07629 0.84794   4
  -5   1 -13 7.99875 0.77289   4
  -5   1 -13 7.94516 0.74037   9
  -6   1 -13 0.80963 0.27266   4
  -8   2  13 39.6467 3.31222   4
   7   2 -13 4.01261 0.50985   4
  -7   2  13 4.66044 0.51208   4
   6   2 -13 13.0854 1.14364   4
  -6   2  13 12.6739 1.17438   4
   5   2 -13 25.1856 1.88681   4
  -5   2  13 19.3769 1.96607   4
   5   2 -13 21.1991 1.87851   9
  -4   2  13 53.0386 4.17309   4
   4   2 -13 45.5477 4.14734   9
   4   2 -13 51.1733 4.14486   4
   3   2 -13 35.8550 2.86963   4
   3   2 -13 32.1705 2.97968   9
   2   2 -13 1.68581 0.29600   4
   2   2 -13 2.55619 0.44776   9
   1   2 -13 0.10004 0.26876   9
   1   2 -13 0.14092 0.19811   4
   0   2 -13 5.89254 0.77616   9
  -1   2 -13 2.60674 0.44559   9
  -2   2 -13 13.0820 1.17058   9
  -3   2 -13 24.5209 2.06852   9
  -8   0  14 6.12673 0.63420   4
   8   0 -14 5.00062 0.65834   4
   7   0 -14 12.1389 0.99802   4
  -7   0  14 8.90814 0.94442   4
   6   0 -14 58.8474 4.52578   4
  -6   0  14 49.5768 4.50277   4
  -5   0  14 0.15490 0.26997   4
   5   0 -14 0.10368 0.26509   4
   4   0 -14 12.3699 1.11709   9
  -4   0  14 11.8417 1.16193   4
   4   0 -14 13.6906 1.20650   4
   3   0 -14 0.66176 0.32539   4
  -3   0  14 0.19233 0.24416   4
   3   0 -14 0.82418 0.26839   9
   2   0 -14 16.9278 1.53548   9
   2   0 -14 18.3160 1.59387   4
   1   0 -14 42.5923 3.53992   9
   1   0 -14 41.7334 3.56263   4
   0   0 -14 4.68766 0.55276   9
   0   0 -14 5.19220 0.62553   4
  -1   0 -14 5.30065 0.62072   4
  -1   0 -14 5.52924 0.58745   9
  -2   0 -14 4.59219 0.48685   9
  -2   0 -14 4.44273 0.54437   4
  -3   0 -14 14.7661 1.21041   9
  -3   0 -14 12.3994 1.19786   4
  -8   1  14 2.11033 0.30418   4
   8   1 -14 1.52935 0.27543   4
  -7   1  14 108.848 8.91932   4
   7   1 -14 108.485 8.91937   4
   6   1 -14 0.05872 0.23864   4
  -6   1  14 0.08306 0.19071   4
  -5   1  14 34.8946 3.12050   4
   5   1 -14 39.7895 3.14085   4
  -4   1  14 22.9541 1.86308   4
   4   1 -14 19.9591 1.84768   9
   4   1 -14 21.7406 1.85401   4
   3  -1 -14 14.8178 1.33617   9
   3   1 -14 14.4320 1.30283   9
  -3   1  14 15.2016 1.33531   4
   3   1 -14 15.4293 1.33128   4
   2   1 -14 0.99529 0.27976   4
   2   1 -14 1.33444 0.26165   9
   1   1 -14 25.7292 2.09014   9
   1   1 -14 23.3046 2.08616   4
   0   1 -14 34.0563 2.67027   9
   0   1 -14 29.4219 2.65649   4
  -1  -1 -14 1.75490 0.31236   9
  -1   1 -14 1.66429 0.27338   4
  -1   1 -14 1.65921 0.29394   9
  -2  -1 -14 61.8947 4.69761   9
  -2   1 -14 51.5132 4.67635   9
   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  0.5428
 _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 1.54186   17.401    4.734   11.469   90.003   98.221   90.041
)
;
_shelx_hkl_checksum              82258
_shelx_res_file
;
TITL P21c_a.res in P2(1)/c
    Mezei147_0m.res
    created by SHELXL-2019/3 at 15:18:17 on 01-Jun-2024
REM Old TITL P21c in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.145, Rweak 0.004, Alpha 0.030
REM <I/s>   0.600 for  242 systematic absences,  Orientation as input
REM Formula found by SHELXT:  C10 N4
CELL  1.54178  17.4095    4.7271   11.4664   90.0000   98.2471   90.0000
ZERR    4.000   0.0022    0.0007    0.0015    0.0000    0.0058    0.0000
LATT  1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C H N
UNIT 40 48 16
TEMP -123.150
SIZE 0.23 0.21 0.11
L.S. 10
BOND $H
ACTA
CONF
HTAB
EQIV $1 -x+1, y+1/2, -z+1/2
HTAB N2 N1_$1
EQIV $2 -x+1, -y+1, -z+1
HTAB N3 N1_$2
EQIV $3 x, -y+1/2, z+1/2
HTAB N3 N4_$3
EQIV $4 x, -y+3/2, z-1/2
HTAB N4 N3_$4
LIST 4
FMAP 2
PLAN 20
WGHT    0.033500    0.293800
FVAR       0.98801
N1    3    0.453880    0.614825    0.345033    11.00000    0.02491    0.02665 =
         0.02162    0.00209    0.00537    0.00113
N2    3    0.426880    0.737360    0.237323    11.00000    0.02519    0.02644 =
         0.02249    0.00417    0.00699   -0.00125
H2    2    0.457631    0.858671    0.206075    11.00000   -1.50000
N3    3    0.399601    0.296011    0.470015    11.00000    0.02795    0.02647 =
         0.01924    0.00258    0.00356   -0.00164
H3A   2    0.446505    0.288461    0.514174    11.00000   -1.50000
H3B   2    0.373893    0.129038    0.465118    11.00000   -1.50000
N4    3    0.320680    0.719679    0.080533    11.00000    0.02922    0.02697 =
         0.02031    0.00285    0.00574    0.00138
H4A   2    0.342065    0.875858    0.052686    11.00000   -1.50000
H4B   2    0.268516    0.736000    0.077354    11.00000   -1.50000
C1    1    0.396459    0.440528    0.363625    11.00000    0.02513    0.02156 =
         0.01862   -0.00199    0.00662    0.00226
C2    1    0.333936    0.443452    0.270594    11.00000    0.02474    0.02201 =
         0.01870   -0.00123    0.00606    0.00104
C3    1    0.356733    0.638268    0.191570    11.00000    0.02518    0.02200 =
         0.01940   -0.00167    0.00743    0.00234
C4    1    0.261298    0.268277    0.258263    11.00000    0.02873    0.02451 =
         0.01907   -0.00183    0.00440   -0.00306
AFIX  23
H4C   2    0.273491    0.083850    0.297498    11.00000   -1.20000
H4D   2    0.244323    0.230743    0.173545    11.00000   -1.20000
AFIX   0
C5    1    0.194605    0.403475    0.309787    11.00000    0.02317    0.02541 =
         0.02326   -0.00237    0.00216   -0.00578
C6    1    0.181207    0.337145    0.423208    11.00000    0.03011    0.03829 =
         0.02217   -0.00206    0.00325   -0.00116
AFIX  43
H6    2    0.213624    0.203060    0.468164    11.00000   -1.20000
AFIX   0
C7    1    0.121111    0.463891    0.471961    11.00000    0.03207    0.04877 =
         0.02962   -0.00913    0.00898   -0.00665
AFIX  43
H7    2    0.112630    0.415162    0.549475    11.00000   -1.20000
AFIX   0
C8    1    0.073837    0.659913    0.408186    11.00000    0.02694    0.04080 =
         0.05674   -0.01239    0.01445   -0.00308
AFIX  43
H8    2    0.033299    0.748953    0.441860    11.00000   -1.20000
AFIX   0
C9    1    0.085948    0.726185    0.294308    11.00000    0.03015    0.04030 =
         0.06486    0.01190    0.00797    0.00554
AFIX  43
H9    2    0.053343    0.859940    0.249479    11.00000   -1.20000
AFIX   0
C10   1    0.145622    0.597267    0.245914    11.00000    0.03063    0.03920 =
         0.03813    0.01150    0.00616    0.00000
AFIX  43
H10   2    0.153077    0.642532    0.167597    11.00000   -1.20000
REM #####
AFIX   0
HKLF 4
REM  P21c_a.res in P2(1)/c
REM wR2 = 0.0952, GooF = S = 1.026, Restrained GooF = 1.026 for all data
REM R1 = 0.0376 for 1817 Fo > 4sig(Fo) and 0.0430 for all 1963 data
REM 142 parameters refined using 0 restraints
END
WGHT      0.0338      0.2882
REM Instructions for potential hydrogen bonds
HTAB N2 N1_$1
HTAB N3 N1_$2
HTAB N3 N4_$3
HTAB N4 N3_$4
REM Highest difference peak  0.212,  deepest hole -0.204,  1-sigma level  0.039
Q1    1   0.3406  0.5279  0.2256  11.00000  0.05    0.21
Q2    1   0.2277  0.3466  0.2845  11.00000  0.05    0.20
Q3    1   0.1800  0.3299  0.3542  11.00000  0.05    0.19
Q4    1   0.3692  0.3799  0.3090  11.00000  0.05    0.18
Q5    1   0.2982  0.3712  0.2646  11.00000  0.05    0.17
Q6    1   0.3385  0.6794  0.1382  11.00000  0.05    0.15
Q7    1   0.1989  0.4301  0.3727  11.00000  0.05    0.14
Q8    1   0.1568  0.4327  0.4464  11.00000  0.05    0.13
Q9    1   0.1086  0.5793  0.4273  11.00000  0.05    0.13
Q10   1   0.4908  0.7466  0.3989  11.00000  0.05    0.13
Q11   1   0.1679  0.4871  0.2785  11.00000  0.05    0.13
Q12   1   0.5098  0.5679  0.3271  11.00000  0.05    0.13
Q13   1   0.3393  0.5902  0.0374  11.00000  0.05    0.13
Q14   1   0.2081  0.0915  0.4559  11.00000  0.05    0.12
Q15   1   0.2832  0.5623  0.0394  11.00000  0.05    0.12
Q16   1   0.3949  0.3853  0.4157  11.00000  0.05    0.12
Q17   1   0.0681  0.6332  0.3382  11.00000  0.05    0.12
Q18   1   0.1343  0.7132  0.2850  11.00000  0.05    0.12
Q19   1   0.5172  0.0772  0.5191  11.00000  0.05    0.11
Q20   1   0.0993  0.7557  0.3640  11.00000  0.05    0.11
;
_shelx_res_checksum              92014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.45388(5) 0.6148(2) 0.34503(8) 0.0242(2) Uani d 1 . .
N N2 0.42688(6) 0.7374(2) 0.23732(8) 0.0244(2) Uani d 1 . .
H H2 0.4576(9) 0.859(3) 0.2061(14) 0.037 Uiso d 1 . .
N N3 0.39960(6) 0.2960(2) 0.47002(8) 0.0245(2) Uani d 1 . .
H H3A 0.4465(10) 0.288(3) 0.5142(14) 0.037 Uiso d 1 . .
H H3B 0.3739(9) 0.129(4) 0.4651(14) 0.037 Uiso d 1 . .
N N4 0.32068(6) 0.7197(2) 0.08053(8) 0.0253(2) Uani d 1 . .
H H4A 0.3421(9) 0.876(4) 0.0527(14) 0.038 Uiso d 1 . .
H H4B 0.2685(10) 0.736(3) 0.0774(14) 0.038 Uiso d 1 . .
C C1 0.39646(6) 0.4405(2) 0.36362(9) 0.0214(2) Uani d 1 . .
C C2 0.33394(6) 0.4435(2) 0.27059(9) 0.0215(2) Uani d 1 . .
C C3 0.35673(6) 0.6383(2) 0.19157(9) 0.0218(2) Uani d 1 . .
C C4 0.26130(6) 0.2683(2) 0.25826(9) 0.0240(2) Uani d 1 . .
H H4C 0.273491 0.083850 0.297498 0.029 Uiso calc 1 . .
H H4D 0.244323 0.230743 0.173545 0.029 Uiso calc 1 . .
C C5 0.19460(6) 0.4035(2) 0.30979(9) 0.0241(2) Uani d 1 . .
C C6 0.18121(7) 0.3371(3) 0.42321(10) 0.0302(3) Uani d 1 . .
H H6 0.213624 0.203060 0.468164 0.036 Uiso calc 1 . .
C C7 0.12111(7) 0.4639(3) 0.47196(11) 0.0364(3) Uani d 1 . .
H H7 0.112630 0.415162 0.549475 0.044 Uiso calc 1 . .
C C8 0.07384(8) 0.6599(3) 0.40819(14) 0.0407(3) Uani d 1 . .
H H8 0.033299 0.748953 0.441860 0.049 Uiso calc 1 . .
C C9 0.08595(8) 0.7262(3) 0.29431(15) 0.0450(4) Uani d 1 . .
H H9 0.053343 0.859940 0.249479 0.054 Uiso calc 1 . .
C C10 0.14562(7) 0.5973(3) 0.24591(12) 0.0359(3) Uani d 1 . .
H H10 0.153077 0.642532 0.167597 0.043 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 0.0249(5) 0.0267(5) 0.0216(4) 0.0011(4) 0.0054(4) 0.0021(3)
N2 0.0252(5) 0.0264(5) 0.0225(4) -0.0012(4) 0.0070(4) 0.0042(3)
N3 0.0280(5) 0.0265(5) 0.0192(4) -0.0016(4) 0.0036(4) 0.0026(4)
N4 0.0292(5) 0.0270(5) 0.0203(4) 0.0014(4) 0.0057(4) 0.0028(3)
C1 0.0251(5) 0.0216(5) 0.0186(5) 0.0023(4) 0.0066(4) -0.0020(4)
C2 0.0247(5) 0.0220(5) 0.0187(5) 0.0010(4) 0.0061(4) -0.0012(4)
C3 0.0252(5) 0.0220(5) 0.0194(5) 0.0023(4) 0.0074(4) -0.0017(4)
C4 0.0287(6) 0.0245(5) 0.0191(5) -0.0031(4) 0.0044(4) -0.0018(4)
C5 0.0232(5) 0.0254(5) 0.0233(5) -0.0058(4) 0.0022(4) -0.0024(4)
C6 0.0301(6) 0.0383(6) 0.0222(5) -0.0012(5) 0.0032(4) -0.0021(5)
C7 0.0321(6) 0.0488(7) 0.0296(6) -0.0066(5) 0.0090(5) -0.0091(5)
C8 0.0269(6) 0.0408(7) 0.0567(8) -0.0031(5) 0.0144(6) -0.0124(6)
C9 0.0302(7) 0.0403(7) 0.0649(10) 0.0055(5) 0.0080(6) 0.0119(7)
C10 0.0306(6) 0.0392(7) 0.0381(7) 0.0000(5) 0.0062(5) 0.0115(5)
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 . . 103.56(9) ?
C3 N2 N1 . . 112.10(9) ?
C3 N2 H2 . . 129.1(10) ?
N1 N2 H2 . . 118.7(10) ?
C1 N3 H3A . . 115.6(10) ?
C1 N3 H3B . . 114.6(10) ?
H3A N3 H3B . . 113.7(14) ?
C3 N4 H4A . . 113.2(10) ?
C3 N4 H4B . . 112.2(10) ?
H4A N4 H4B . . 112.1(14) ?
N1 C1 N3 . . 120.41(10) ?
N1 C1 C2 . . 112.78(9) ?
N3 C1 C2 . . 126.62(10) ?
C3 C2 C1 . . 103.77(9) ?
C3 C2 C4 . . 128.31(10) ?
C1 C2 C4 . . 127.88(10) ?
N2 C3 C2 . . 107.78(9) ?
N2 C3 N4 . . 121.81(10) ?
C2 C3 N4 . . 130.32(10) ?
C2 C4 C5 . . 114.35(9) ?
C2 C4 H4C . . 108.7 ?
C5 C4 H4C . . 108.7 ?
C2 C4 H4D . . 108.7 ?
C5 C4 H4D . . 108.7 ?
H4C C4 H4D . . 107.6 ?
C10 C5 C6 . . 118.05(11) ?
C10 C5 C4 . . 121.30(10) ?
C6 C5 C4 . . 120.66(10) ?
C5 C6 C7 . . 121.06(12) ?
C5 C6 H6 . . 119.5 ?
C7 C6 H6 . . 119.5 ?
C8 C7 C6 . . 120.20(12) ?
C8 C7 H7 . . 119.9 ?
C6 C7 H7 . . 119.9 ?
C7 C8 C9 . . 119.43(12) ?
C7 C8 H8 . . 120.3 ?
C9 C8 H8 . . 120.3 ?
C10 C9 C8 . . 120.05(13) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C5 C10 C9 . . 121.20(12) ?
C5 C10 H10 . . 119.4 ?
C9 C10 H10 . . 119.4 ?
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 . 1.3360(14) ?
N1 N2 . 1.3839(13) ?
N2 C3 . 1.3425(15) ?
N2 H2 . 0.894(16) ?
N3 C1 . 1.3924(13) ?
N3 H3A . 0.898(17) ?
N3 H3B . 0.905(17) ?
N4 C3 . 1.3906(14) ?
N4 H4A . 0.905(17) ?
N4 H4B . 0.907(17) ?
C1 C2 . 1.4106(15) ?
C2 C3 . 1.3892(14) ?
C2 C4 . 1.5012(15) ?
C4 C5 . 1.5174(15) ?
C4 H4C . 0.9900 ?
C4 H4D . 0.9900 ?
C5 C10 . 1.3869(17) ?
C5 C6 . 1.3896(15) ?
C6 C7 . 1.3906(17) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.378(2) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.388(2) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.3871(19) ?
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
N2 H2 N1 2_655 0.894(16) 2.108(16) 2.9912(13) 169.7(14) yes
N3 H3A N1 3_666 0.898(17) 2.240(17) 3.1032(14) 161.0(13) yes
N3 H3B N4 4_566 0.905(17) 2.383(16) 3.1521(14) 142.8(13) yes
N4 H4A N3 4_575 0.905(17) 2.140(18) 3.0388(14) 171.7(14) 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 . . . . -1.02(11) ?
N2 N1 C1 N3 . . . . -174.26(9) ?
N2 N1 C1 C2 . . . . 0.95(11) ?
N1 C1 C2 C3 . . . . -0.55(12) ?
N3 C1 C2 C3 . . . . 174.30(10) ?
N1 C1 C2 C4 . . . . 177.35(10) ?
N3 C1 C2 C4 . . . . -7.80(17) ?
N1 N2 C3 C2 . . . . 0.72(12) ?
N1 N2 C3 N4 . . . . -176.05(9) ?
C1 C2 C3 N2 . . . . -0.11(11) ?
C4 C2 C3 N2 . . . . -178.00(10) ?
C1 C2 C3 N4 . . . . 176.29(10) ?
C4 C2 C3 N4 . . . . -1.60(18) ?
C3 C2 C4 C5 . . . . -92.03(13) ?
C1 C2 C4 C5 . . . . 90.56(13) ?
C2 C4 C5 C10 . . . . 83.88(13) ?
C2 C4 C5 C6 . . . . -95.73(12) ?
C10 C5 C6 C7 . . . . -0.83(18) ?
C4 C5 C6 C7 . . . . 178.80(11) ?
C5 C6 C7 C8 . . . . -0.36(19) ?
C6 C7 C8 C9 . . . . 1.0(2) ?
C7 C8 C9 C10 . . . . -0.5(2) ?
C6 C5 C10 C9 . . . . 1.34(19) ?
C4 C5 C10 C9 . . . . -178.28(12) ?
C8 C9 C10 C5 . . . . -0.7(2) ?