#------------------------------------------------------------------------------
#$Date: 2022-08-13 04:51:13 +0300 (Sat, 13 Aug 2022) $
#$Revision: 277237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/41/2244144.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_2244144
loop_
_publ_author_name
'Plutenko, Maksym O.'
'Shishkina, Svitlana V.'
'Shishkin, Oleg V.'
'Potaskalov, Vadim A.'
'Kalibabchuk, Valentina A.'
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and geometry optimization
 of 2-hydroxyimino-<i>N</i>-[1-(pyrazin-2-yl)ethylidene]propanohydrazide
;
_journal_coeditor_code           VM2270
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022007927
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C9 H11 N5 O2'
_chemical_formula_moiety         'C9 H11 N5 O2'
_chemical_formula_sum            'C9 H11 N5 O2'
_chemical_formula_weight         221.23
_chemical_name_systematic
;
2-hydroxyimino-<i>N</i>-[1-(pyrazin-2-yl)ethylidene]propanohydrazide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.367(2)
_cell_length_b                   4.3979(5)
_cell_length_c                   10.1424(9)
_cell_measurement_reflns_used    1825
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.4
_cell_volume                     1086.90(18)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Rigaku OD, 2019)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Rigaku OD, 2019)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Xcallibur3
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2381
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.344
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.108
_refine_diff_density_min         -0.129
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 351 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -1.7(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1540
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                1254
_reflns_number_total             1540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2270sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1086.89(18)
_cod_database_code               2244144
_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   0.924
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_file
;
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   0   0 -10 18120.0 1205.44   1
   0   0  -9 79.1146 325.418   1
   0   0  -8 4499.60 549.763   1
   0   0  -7 40.7681 309.178   1
   0   0  -6 406078. 3985.14   1
   0   0  -5-242.362 240.185   1
   0   0  -4 286266. 2677.29   1
   0   0  -3-179.089 191.540   1
   0   0  -2 999999. 3492.15   1
   0   1 -14 2724.43 729.896   1
   0   1 -13-501.098 470.010   1
   0   1 -12 277.899 423.191   1
   0  -1 -12 148.149 355.657   1
   0  -1 -11 45.2718 358.784   1
   0   1 -11-44.4061 404.407   1
   0   1 -10 2294.15 588.901   1
   0  -1 -10 1035.50 366.022   1
   0   1  -9 274.482 429.712   1
   0  -1  -9-374.765 301.257   1
   0  -1  -8 20501.7 1045.90   1
   0   1  -8 20767.0 1208.25   1
   0  -1  -7 111.561 247.900   1
   0   1  -7 134.217 345.204   1
   0   1  -6 2322.58 417.164   1
   0  -1  -6 3040.42 371.729   1
   0  -1  -5-143.916 181.184   1
   0   1  -5-176.646 263.660   1
   0   1  -4 144469. 2106.34   1
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   0   1  -3-8.39129 219.074   1
   0  -1  -2 407262. 1658.35   1
   0   1  -2 408197. 2673.64   1
   0   1  -1 185.003 131.300   1
   0  -1   0 42309.4 848.972   3
   0   1   0 41026.6 460.618   1
   0  -1   1-89.8652 153.012   3
   0  -1   4 144590. 1284.67   2
   0  -1   5 103.954 140.562   2
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   0   2 -13 313.411 544.441   1
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   0  -2  -1-27.1340 162.076   3
   0   2   0 32730.8 564.474   1
   0  -2   0 33159.5 1072.63   3
   0  -2   1 36.3410 206.027   3
   0  -2   2 12628.6 694.570   3
   0  -2   6 1140.09 179.220   2
   0   3 -12 2737.99 724.427   1
   0   3 -11-489.568 481.656   1
   0   3 -10 1157.83 540.361   1
   0   3  -9 168.650 345.448   1
   0   3  -8 13816.3 1071.97   1
   0   3  -7 50.2296 336.185   1
   0   3  -6 23665.7 1225.20   1
   0   3  -5-295.344 306.242   1
   0   3  -4 17184.9 908.603   1
   0  -3  -3-244.971 249.505   3
   0   3  -3-119.719 210.890   1
   0   3  -2 3284.23 356.505   1
   0  -3  -2 2424.55 387.648   3
   0  -3  -1 255.413 235.782   3
   0   3  -1-47.0279 135.480   1
   0  -3   0 4592.88 504.672   3
   0  -3   1 18.3555 263.492   3
   0  -3   2 3423.87 481.042   3
   0   4 -11 48.8855 421.827   1
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   0   4  -7 163.450 314.388   1
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   0   4  -4 34574.1 1311.46   1
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   0  -4  -1 215.805 240.894   3
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   0  -5  -9 361.324 325.574   3
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   0  -5   0 2902.77 584.141   3
   0  -5   1 244.159 328.732   3
   0  -5   2 1908.89 484.499   3
   0  -6  -5 254.699 343.965   3
   0  -6  -4 419.419 369.825   3
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   1   1 -11 1299.73 504.645   1
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   1  -1  -7 1690.91 383.634   1
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   1  -1  -4 13240.6 530.033   1
   1   1  -3 34789.3 934.501   1
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  -1   1  -3 34169.1 923.723   1
  -1   1  -2 125732. 1491.66   1
   1  -1  -2 127402. 940.221   1
   1   1  -2 126563. 1508.55   1
  -1   1  -1 207913. 1534.39   1
   1   1  -1 208018. 1561.98   1
   1  -1   0 8405.70 398.610   3
  -1  -1   0 8470.69 375.192   3
   1  -1   1 209033. 1963.77   3
  -1  -1   1 208714. 1885.57   3
  -1  -1   4 13028.8 340.670   2
   1  -1   4 13422.7 432.814   2
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   1  -1   5 10940.1 459.046   2
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   1   2 -11 573.313 426.616   1
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   1   2  -9-354.329 468.097   1
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   1  -2  -9 586.823 301.926   1
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   1  -2   0 6827.71 518.828   3
   1   2   0 7778.07 290.566   1
   1  -2   1-148.053 208.371   3
  -1  -2   1-23.2778 173.647   3
   1  -2   2 16877.8 812.367   3
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   1  -2   5 6309.71 389.598   2
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   1   3 -10 1411.11 558.513   1
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   1   3  -8 176.386 351.004   1
   1   3  -7 10195.8 896.338   1
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   1   3  -6 9419.69 810.434   1
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   1   3  -1 8618.50 449.782   1
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   1  -3   0 5621.28 587.496   3
   1  -3   1 8015.90 699.746   3
  -1  -3   1 8179.13 711.499   3
   1  -3   2 15072.6 941.782   3
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   1   4 -11 1016.71 513.516   1
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   1   4 -10 3623.80 703.050   1
   1   4  -9 100.298 403.770   1
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   1   4  -6 3922.04 590.491   1
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   1   4  -5 4064.47 555.395   1
   1  -4  -5 2474.60 542.688   3
  -1   4  -5 3983.36 556.065   1
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   1  -4  -4 27132.3 1511.65   3
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  -1  -4   1 1540.40 461.000   3
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   2   0 -15 2744.36 687.879   1
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   2   0  -5 71435.8 1514.57   1
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   2   1  -2 225782. 2020.31   1
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   2  -1   0 17847.9 577.780   3
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   2  -1   1 213570. 2022.86   3
   2  -1   3 95038.5 1184.67   2
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   2   3  -2 4384.50 408.808   1
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   2   3  -1 28667.5 817.087   1
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   2   3   0 54039.5 898.813   1
   2  -3   0 50170.6 1659.34   3
   2  -3   1 27527.8 1256.26   3
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   2   4  -5 4129.96 574.299   1
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   2   4  -4 11847.2 790.079   1
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   2  -6   1-651.847 536.017   3
   3   0 -15-130.712 465.115   1
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   3   0  -9 452.078 422.822   1
   3   0  -8 118.276 352.897   1
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   3   0  -7 242.415 357.818   1
   3   0  -6 119.800 259.897   1
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   3   0  -5 74.0379 271.283   1
   3   0  -4-46.5295 235.886   1
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   3   0  -3-126.834 209.033   1
   3   0   1 71.5063 78.8797   2
   3   0   2 97.6065 171.349   2
   3   0   3 348.462 263.545   2
   3   0   4-77.5476 264.970   2
   3  -1 -14-820.202 512.552   1
   3   1 -14 1057.62 595.464   1
   3   1 -13 1407.66 580.694   1
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   3   1 -12 674.370 483.368   1
   3  -1 -12 554.760 403.520   1
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   3   1 -11 323.641 456.322   1
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   3  -1 -11 784.896 398.082   1
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   3  -1 -10 8996.23 801.280   1
   3   1 -10 10548.6 1006.97   1
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   3   1  -9-90.4195 382.883   1
   3  -1  -9-21.7986 334.282   1
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   3   1  -8 10985.8 884.208   1
   3  -1  -8 10866.7 767.282   1
   3   1  -7 4316.70 623.981   1
   3  -1  -7 3807.05 478.268   1
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   3  -1  -6 11105.1 670.050   1
   3   1  -6 11790.6 774.452   1
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   3  -1  -5 88980.1 1566.62   1
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   3   1  -5 89951.7 1856.48   1
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   3   1  -4 87806.1 1661.12   1
   3  -1  -4 88178.6 1357.67   1
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   3   1  -3 196428. 2195.98   1
   3  -1  -3 192596. 1691.20   1
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   3   1  -2 500845. 3121.65   1
   3  -1   0 308560. 2406.37   3
  -3  -1   0 305231. 2083.77   3
   3  -1   1 891872. 4178.51   3
   3  -1   3 192308. 1795.24   2
   3  -1   4 87431.1 1283.04   2
   3  -1   5 90916.4 1454.21   2
   3  -1   6 11345.2 611.263   2
   3  -1   7 4399.76 473.392   2
   3   2 -13 764.314 470.285   1
   3   2 -12 3883.37 758.445   1
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   3   2 -11 548.168 394.289   1
   3   2 -10-1031.48 548.474   1
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   3   2  -9 9275.54 914.110   1
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   3  -2  -9 9716.44 743.382   1
   3  -2  -8 409.226 230.851   1
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   3   2  -8-246.884 467.136   1
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   3  -2  -7 7616.83 559.684   1
   3   2  -7 7149.78 742.410   1
   3  -2  -6 673.432 208.767   1
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   3   2  -6 328.736 319.524   1
   3  -2  -5 9415.65 465.876   1
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   3   2  -5 8656.73 690.530   1
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   3  -2  -4 16.1946 106.329   1
   3   2  -4 9.10150 246.054   1
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   3  -2  -3 39513.2 568.159   1
   3   2  -3 39805.8 1130.03   1
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   3   2  -2 5745.88 410.501   1
   3  -2  -1 29931.3 1054.80   3
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   3   2  -1 28734.0 741.179   1
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   3  -2   0 113748. 2047.78   3
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   3  -2   1 28534.4 1040.05   3
   3  -2   2 6391.93 537.687   3
   3  -2   5 8752.63 496.354   2
   3  -2   6 548.861 175.369   2
   3  -2   7 7441.98 496.195   2
   3   3 -12 766.485 427.286   1
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   3   3 -11 264.485 419.340   1
   3   3 -10-27.4442 419.683   1
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   3   3  -9-184.670 415.441   1
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   3   3  -8 3495.94 623.791   1
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   3   3  -7 2401.69 489.037   1
   3   3  -6 53881.1 1796.24   1
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   3   3  -5 14611.0 905.146   1
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   3   3  -4 12945.3 813.861   1
   3   3  -3 2371.95 368.607   1
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  -3  -3  -3 1634.65 332.239   3
   3  -3  -2 1364.87 337.794   3
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   3   3  -2 1375.00 270.576   1
   3   3  -1 18862.8 685.311   1
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   3  -3  -1 18805.5 1041.94   3
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   3  -3   0 1433.08 343.647   3
   3   3   0 1668.11 206.858   1
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   3  -3   1 18212.3 1048.58   3
   3   3   1 16117.8 404.858   1
   3  -3   2 1755.20 367.908   3
  -3  -3   2 1402.18 385.371   3
   3  -3   3 2891.55 536.813   3
   3  -3   6 52211.7 1423.41   2
   3   4 -11 90.9334 484.227   1
   3   4 -10-838.620 565.063   1
   3   4  -9 740.771 412.527   1
   3   4  -8 2254.85 538.097   1
   3   4  -7 2314.03 453.537   1
   3   4  -6-332.104 339.653   1
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   3   4  -5 1672.55 385.668   1
   3  -4  -5 2156.23 533.640   3
   3   4  -4 5737.50 605.773   1
   3  -4  -4 4657.68 648.145   3
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   3  -4  -3 1330.41 371.122   3
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   3  -4  -2 1593.23 414.255   3
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   4  -2   5 22299.5 818.772   2
   4  -2   6 8525.39 518.727   2
   4  -2   7 1672.47 298.066   2
   4   3 -12 959.270 588.428   1
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   4   3   0 24735.0 686.771   1
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   4  -3   0 25317.5 1201.95   3
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   4   3   1 1645.57 169.000   1
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   4  -3   6 8934.49 622.854   2
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   4   4  -6 131.120 331.033   1
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   4  -4   0 3703.94 583.117   3
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   4  -4   1 3321.82 596.099   3
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   4  -4   3 728.304 437.476   3
   4  -5  -9 406.479 320.941   3
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   4  -5  -6 268.339 255.676   3
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   4  -5  -4 1377.45 496.489   3
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   4  -5  -2 3630.48 670.770   3
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   4  -6  -3 501.472 454.917   3
   4  -6  -2 91.9365 304.299   3
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   4  -6  -1-56.4866 397.386   3
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   4  -6   0-630.660 403.290   3
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   4  -6   1-112.576 390.271   3
   4  -6   2 416.549 453.601   3
   5   0 -14-504.207 499.008   1
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   5   0  -7-440.489 378.429   1
   5   0  -6-144.089 280.038   1
   5   0  -5-35.3744 257.724   1
   5   0  -4 236.344 227.059   1
   5   0  -1-11.8021 81.6947   2
   5   0   0 85.3779 88.5900   2
   5   0   1-206.699 165.544   2
   5   0   2 122.955 201.414   2
   5   0   3 480.868 288.193   2
   5   0   4 11.2916 309.557   2
   5   0   5-89.6903 307.221   2
   5  -1 -14 1589.24 542.597   1
   5   1 -14 2454.45 735.708   1
   5   1 -13 972.165 551.350   1
   5  -1 -13 1639.81 543.001   1
   5  -1 -12 2274.31 535.550   1
   5   1 -12 1975.33 568.244   1
   5  -1 -11 2625.70 557.478   1
   5   1 -11 2297.36 586.366   1
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   5  -1  -9 2218.46 484.503   1
   5   1  -9 2089.08 494.272   1
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   5   1  -8 12751.1 961.156   1
   5  -1  -8 12189.1 842.729   1
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   5   1  -7 6226.18 656.099   1
   5  -1  -7 6643.87 590.711   1
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   5  -1  -6 13614.2 738.205   1
   5   1  -6 13921.4 873.294   1
   5  -1  -5 4892.91 412.191   1
   5   1  -5 4988.05 494.891   1
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   5   1  -4 25357.1 930.501   1
   5  -1  -4 25363.2 772.501   1
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   5  -1   0 267651. 2369.39   3
   5  -1   1 88874.7 1374.01   3
   5  -1   2 169287. 1970.48   3
   5  -1   3 45122.4 974.629   2
   5  -1   4 25745.6 786.974   2
   5  -1   5 5965.70 444.794   2
   5  -1   6 13492.5 706.784   2
   5  -1   7 6250.67 613.656   2
   5  -1   8 12739.1 840.177   2
   5   2 -13 3386.16 712.911   1
   5   2 -12-35.6258 496.165   1
   5   2 -11 1922.37 556.338   1
   5   2 -10 1954.68 555.426   1
   5   2  -9 17572.8 1209.10   1
   5  -2  -9 18684.7 985.697   1
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   5   2  -8 21381.8 1260.17   1
   5  -2  -8 20848.7 979.411   1
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   5   2  -7 51485.4 1757.21   1
   5  -2  -7 51702.7 1381.30   1
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   5   2  -6 21606.4 1110.24   1
   5  -2  -6 20510.4 805.526   1
   5   2  -5 17050.5 926.129   1
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   5  -2  -5 18057.8 666.379   1
   5   2  -4 10827.1 694.163   1
   5  -2  -4 11517.6 465.888   1
   5   2  -3 69316.4 1498.98   1
   5   2  -2 110117. 1730.19   1
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   5  -2  -1 35378.6 1185.03   3
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   5  -2   0 197841. 2752.99   3
   5  -2   1 36380.4 1188.59   3
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   5  -2   2 107065. 2068.98   3
   5  -2   5 16916.3 746.983   2
   5  -2   6 22665.4 877.504   2
   5  -2   7 52975.3 1384.57   2
   5   3 -12 178.974 476.663   1
   5   3 -11-489.924 478.741   1
   5   3 -10 1081.99 473.880   1
   5   3  -9 322.529 382.044   1
   5   3  -8 276.809 369.419   1
   5   3  -7 1498.56 462.388   1
   5   3  -6 6113.14 657.063   1
   5   3  -5 3193.88 469.998   1
   5   3  -4 2100.02 379.951   1
   5   3  -3 1722.89 327.985   1
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   5   3  -2 9256.38 568.301   1
   5  -3  -2 10198.7 799.721   3
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   5  -3  -1 361.573 231.008   3
   5   3  -1 488.683 213.823   1
   5   3   0 1343.34 209.084   1
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   5  -3   0 1348.47 354.156   3
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   5   3   1 509.332 127.046   1
   5  -3   2 9664.25 815.901   3
   5  -3   3 1159.05 390.720   3
   5  -3   6 5520.29 516.679   2
   5   4 -11 992.349 512.615   1
   5   4 -10-431.601 460.360   1
   5   4  -9 781.526 410.319   1
   5   4  -8 3699.66 651.427   1
   5   4  -7 1396.27 417.031   1
   5   4  -6 1140.05 391.425   1
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   5   4  -5 1997.39 433.272   1
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   5  -4  -4 2500.75 503.485   3
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   5   4  -4 3175.83 468.661   1
   5  -4  -3 259.239 274.012   3
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   5  -4  -2-10.4675 289.078   3
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   5  -4  -1 649.770 252.027   3
   5  -4   0 4119.21 618.598   3
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   5  -4   1 750.422 396.603   3
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   5  -4   2-210.909 353.345   3
   5  -4   3 300.357 314.391   3
   5  -5  -8 563.674 443.910   3
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   5  -5  -7 829.763 437.940   3
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   5  -5  -6 314.251 274.360   3
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   5  -5  -5 2071.02 542.302   3
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   5  -5  -4 1215.75 406.871   3
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   5  -5  -3 3571.56 691.840   3
   5  -5  -2 626.491 385.930   3
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   5  -5  -1 3489.13 674.387   3
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   5  -5   0 400.652 315.790   3
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   5  -5   1 3043.70 609.046   3
   5  -5   2 1207.97 443.989   3
   5  -6  -4 584.166 461.336   3
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   5  -6  -3 203.976 252.838   3
   5  -6  -2-215.751 377.458   3
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   5  -6  -1-331.883 376.064   3
   5  -6   0-51.4059 355.281   3
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   5  -6   1 434.477 311.299   3
   5  -6   2 481.930 477.710   3
   6   0 -14 1201.13 593.473   1
   6   0 -13 3559.90 745.621   1
   6   0 -12 1986.82 555.464   1
   6   0 -11 1521.27 543.535   1
   6   0 -10 8603.31 859.849   1
   6   0  -9 9220.78 845.627   1
   6   0  -8 3126.43 527.037   1
   6   0  -7 9743.53 749.071   1
   6   0  -6 3435.76 433.580   1
   6   0  -5 1661.23 326.151   1
   6   0  -1 369510. 2061.88   2
   6   0   0 46383.4 798.474   2
   6   0   1 370656. 2532.69   2
   6   0   2 126478. 1654.39   2
   6   0   3 338488. 2985.93   2
   6   0   4 140692. 2184.43   2
   6   0   5 2155.02 417.921   2
   6   0   6 2721.21 528.361   2
   6   1 -14-120.695 511.722   1
   6  -1 -14-102.450 427.592   1
   6  -1 -13 517.015 425.225   1
   6   1 -13 647.621 517.994   1
   6   1 -12 1126.42 509.096   1
   6  -1 -12 1523.15 477.656   1
   6  -1 -11 626.735 344.372   1
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   6   1  -8 6308.31 706.623   1
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   6  -1  -5 60682.6 1356.95   1
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   6  -1   4 14947.1 650.151   2
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   6  -1   6 6301.12 540.071   2
   6  -1   7 11164.1 774.006   2
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   6  -5  -2 301.597 321.949   3
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   6  -6   1 118.135 395.807   3
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   7   0 -14 18.7942 471.161   1
   7   0 -13 427.459 456.491   1
   7   0 -12-534.689 461.073   1
   7   0 -11 858.848 470.298   1
   7   0 -10 59.5094 395.658   1
   7   0  -9 84.9917 362.625   1
   7   0  -8 611.464 447.693   1
   7   0  -7-121.002 330.482   1
   7   0  -6 154.385 286.749   1
   7   0  -5-23.4595 249.336   1
   7   0  -1 128.122 115.864   2
   7   0   0 139.617 157.289   2
   7   0   1 273.150 223.432   2
   7   0   2-89.2463 239.368   2
   7   0   3-269.574 248.577   2
   7   0   4-141.306 316.418   2
   7   0   5-218.347 379.941   2
   7   0   6 119.710 415.242   2
   7   1 -14 842.979 573.205   1
   7  -1 -13 463.739 411.367   1
   7   1 -13 867.756 530.824   1
   7  -1 -12 954.003 489.004   1
   7   1 -12 455.097 442.002   1
   7   1 -11 3020.72 675.866   1
   7  -1 -11 1992.60 542.726   1
   7  -1 -10 4859.03 612.556   1
   7   1 -10 5324.76 722.493   1
   7   1  -9 18117.3 1171.71   1
   7  -1  -9 17853.9 1089.54   1
   7   1  -8 6949.27 715.944   1
   7  -1  -8 6376.31 626.851   1
   7  -1  -7 5465.54 577.542   1
   7   1  -7 5269.86 661.712   1
   7   1  -6 39719.0 1401.33   1
   7  -1  -6 41355.4 1262.43   1
   7   1  -5 6227.24 568.993   1
   7  -1  -5 6094.68 469.778   1
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   7  -1   0 88535.6 1424.93   3
   7  -1   1 109389. 1572.88   3
   7  -1   2 17149.0 663.392   2
   7  -1   2 16143.2 640.696   3
   7  -1   3 32452.6 925.854   2
   7  -1   4 16212.2 699.260   2
   7  -1   5 6111.55 502.262   2
   7  -1   6 41310.2 1283.26   2
   7  -1   7 5945.72 625.665   2
   7  -1   8 6440.47 731.867   2
   7  -1   9 16070.6 1006.30   2
   7   2 -13 1497.37 619.219   1
   7   2 -12 1753.57 586.147   1
   7   2 -11 46.5770 410.751   1
   7   2 -10 4653.06 764.069   1
   7  -2  -9 4083.12 512.436   1
   7   2  -9 3349.15 628.209   1
   7  -2  -8 22454.4 1047.55   1
   7   2  -8 22594.6 1313.37   1
   7   2  -7 5806.82 668.125   1
   7  -2  -7 4799.91 462.648   1
   7  -2  -6 55004.7 1351.28   1
   7   2  -6 55919.7 1763.15   1
   7  -2  -5 21230.4 755.799   1
   7   2  -5 20797.8 1028.50   1
   7   2  -4 1518.42 356.427   1
   7   2  -3 71278.7 1605.25   1
  -7  -2  -2 78107.2 1518.42   3
  -7  -2  -1 125938. 1920.23   3
   7  -2  -1 126940. 2268.65   3
   7  -2   0 72545.3 1718.53   3
  -7  -2   0 74228.7 1473.29   3
   7  -2   1 122963. 2196.00   3
   7  -2   2 79180.5 1814.01   3
   7  -2   3 69224.0 1720.65   3
   7  -2   5 19340.0 856.017   2
   7  -2   6 53070.3 1439.69   2
   7  -2   7 5557.31 518.381   2
   7  -2   8 22010.1 1020.60   2
   7   3 -12 1761.16 638.010   1
   7   3 -11 369.883 384.447   1
   7   3 -10 1396.85 574.762   1
   7   3  -9 898.115 497.931   1
   7   3  -8 1613.24 482.590   1
   7   3  -7 1123.41 397.852   1
   7   3  -6 4916.40 643.696   1
   7   3  -5 3641.31 512.008   1
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   7   3  -4 2842.37 457.318   1
   7   3  -3 2083.76 394.307   1
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   7  -3  -2 1945.07 416.412   3
   7   3  -2 1459.93 298.169   1
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   7  -3  -1 1292.52 339.743   3
   7   3  -1 1702.71 303.561   1
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   7  -3   0 10202.0 803.083   3
   7  -3   1 1465.02 325.430   3
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   7  -3   2 1729.23 440.304   3
   7  -3   3 2573.53 459.920   3
   7  -3   6 3519.15 447.299   2
   7  -3   7 1261.79 305.758   2
   7   4 -11 66.6376 416.700   1
   7   4 -10 514.102 468.698   1
   7   4  -9-323.468 398.574   1
   7   4  -8 1966.19 523.193   1
   7   4  -7 1530.62 475.144   1
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   7   4  -6-152.264 343.328   1
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   7   4  -5 1583.08 429.886   1
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   7  -4  -4 1292.29 400.229   3
   7   4  -4 1333.56 379.588   1
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   7  -4  -3 425.798 281.291   3
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   7  -4  -2 245.509 229.982   3
   7  -4  -1 998.430 353.312   3
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   7  -4   0 4567.67 643.058   3
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   7  -4   1 731.382 355.633   3
   7  -4   2 240.118 401.775   3
   7  -4   3 96.9456 312.430   3
   7  -5  -8 225.653 338.978   3
   7  -5  -7 1633.58 540.244   3
   7  -5  -6-152.523 379.794   3
   7  -5  -5 1480.90 544.870   3
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   7  -5  -4 1400.39 448.385   3
   7  -5  -3 1864.12 518.684   3
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   7  -5  -2 1558.70 519.816   3
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   7  -5  -1-11.7728 277.522   3
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   7  -5   0 1636.34 539.428   3
   7  -5   1-71.8374 313.925   3
   7  -5   2 1708.13 495.097   3
   7  -5   3 1865.28 594.983   3
   7  -6  -3 657.118 471.624   3
   7  -6  -2 215.454 384.893   3
   7  -6  -1 1229.84 613.057   3
   7  -6   0 137.607 360.837   3
   7  -6   1 558.190 399.962   3
   7  -6   2 1215.63 533.914   3
   8   0 -14-991.571 604.124   1
   8   0 -13 1417.80 584.441   1
   8   0 -12 322.405 441.440   1
   8   0 -11 9849.84 957.734   1
   8   0 -10 2554.93 557.515   1
   8   0  -9 485.426 428.143   1
   8   0  -8 22527.7 1202.00   1
   8   0  -7 4300.40 580.314   1
   8   0  -6 7562.08 630.068   1
   8   0  -2 45662.5 820.231   2
   8   0  -1 44423.8 848.581   2
   8   0   0 83160.0 1255.75   2
   8   0   1 44332.0 1002.43   2
   8   0   1 43820.0 563.061   3
   8   0   2 45520.8 1119.43   2
   8   0   3 45681.2 1219.93   2
   8   0   4 85586.1 1803.04   2
   8   0   5 5202.03 618.853   2
   8   0   6 8722.37 801.864   2
   8   1 -14-361.008 451.435   1
   8  -1 -13-858.037 471.626   1
   8   1 -13-153.652 495.872   1
   8   1 -12 700.738 460.779   1
   8  -1 -12 764.564 471.806   1
   8  -1 -11 1030.20 449.900   1
   8   1 -11 683.829 462.707   1
   8  -1 -10 8284.88 825.621   1
   8   1 -10 7809.47 882.307   1
   8  -1  -9 477.520 323.127   1
   8   1  -9 1017.40 438.876   1
   8  -1  -8 37576.1 1441.58   1
   8   1  -8 37275.5 1593.10   1
   8  -1  -7 1647.06 407.475   1
   8   1  -7 1100.38 403.653   1
   8   1  -6 24643.9 1126.59   1
   8  -1  -6 23688.9 994.962   1
   8   1  -5 6251.71 588.726   1
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   8  -1   0 74224.3 1342.70   3
   8  -1   1 65011.1 1242.62   3
   8  -1   2 63615.1 1310.34   2
   8  -1   2 61072.6 1249.67   3
   8  -1   3 5538.58 421.866   2
   8  -1   4 76009.8 1551.15   2
   8  -1   5 5532.35 504.998   2
   8  -1   6 23818.7 1028.73   2
   8  -1   7 1094.58 396.176   2
   8  -1   8 35947.6 1462.13   2
   8  -1   9 1490.89 529.955   2
   8   2 -13 1135.05 611.418   1
   8   2 -12 255.617 481.548   1
   8   2 -11 4783.69 801.094   1
   8   2 -10 2651.56 630.022   1
   8   2  -9 767.239 470.549   1
   8   2  -8 879.466 433.814   1
   8  -2  -8 139.860 224.422   1
   8  -2  -7 559.896 269.748   1
   8   2  -7 298.237 384.618   1
   8  -2  -6 2951.22 371.046   1
   8   2  -6 3620.12 543.053   1
   8   2  -5 5694.01 588.220   1
   8  -2  -5 5772.73 423.602   1
   8   2  -4 46571.0 1414.15   1
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   8  -2  -1 9828.66 664.602   3
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   8  -2   0 90.0533 164.427   3
   8  -2   1 9180.00 631.913   3
   8  -2   2 66592.8 1677.79   3
   8  -2   3 12787.5 780.891   3
   8  -2   4 44806.1 1317.29   2
   8  -2   5 6334.65 520.678   2
   8  -2   6 3034.28 400.972   2
   8  -2   7 100.042 273.061   2
   8  -2   8 44.2629 307.794   2
   8   3 -12 3100.16 778.952   1
   8   3 -11-397.069 453.865   1
   8   3 -10 392.337 439.607   1
   8   3  -9 1339.65 453.191   1
   8   3  -8 6632.21 829.203   1
   8   3  -7 3199.55 570.173   1
   8   3  -6 1666.20 463.326   1
   8   3  -5 2583.38 460.552   1
   8   3  -4 555.670 327.767   1
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   8   3  -3 17742.9 883.521   1
  -8  -3  -3 18069.1 955.836   3
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   8  -3  -2 20249.0 1165.50   3
   8   3  -2 20452.4 878.829   1
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   8  -3  -1 2965.83 480.227   3
   8  -3   0 10543.3 826.087   3
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   8  -3   1 3310.05 507.394   3
   8  -3   2 19741.7 1146.50   3
   8  -3   3 16559.9 1040.13   3
   8  -3   6 734.038 253.175   2
   8  -3   7 2760.76 431.566   2
   8   4 -11-353.803 544.994   1
   8   4 -10 643.975 449.459   1
   8   4  -9 459.529 435.855   1
   8   4  -8 3793.82 646.654   1
   8   4  -7 965.959 379.248   1
  -8  -4  -6 416.811 278.036   3
   8   4  -6 210.196 299.181   1
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   8   4  -5 497.710 339.737   1
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   8  -4  -4 1623.99 512.591   3
   8   4  -4 1620.61 387.716   1
   8  -4  -3 249.087 246.962   3
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  -8  -4  -2 698.043 302.564   3
   8  -4  -2 649.018 317.554   3
  -8  -4  -1 2868.00 509.275   3
   8  -4  -1 3409.11 559.785   3
  -8  -4   0 574.060 264.150   3
   8  -4   0 697.747 336.205   3
   8  -4   1 3287.59 561.347   3
   8  -4   2 65.5495 337.514   3
   8  -4   3 385.260 336.500   3
   8  -4   6 57.9575 197.071   2
   8  -5  -8 891.110 461.270   3
   8  -5  -7 230.558 312.679   3
   8  -5  -6 3008.66 708.507   3
   8  -5  -5 344.214 331.050   3
   8  -5  -4 514.104 309.556   3
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   8  -5  -3 1587.21 523.025   3
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   8  -5  -2 528.822 294.566   3
   8  -5  -1 1160.33 393.254   3
  -8  -5  -1 1939.28 512.939   3
   8  -5   0 149.053 354.321   3
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   8  -5   1 1367.37 400.835   3
   8  -5   2-4.12932 345.559   3
   8  -5   3 125.196 381.038   3
   8  -6  -3 577.418 469.118   3
   8  -6  -2 398.588 431.134   3
   8  -6  -1 464.052 472.177   3
   8  -6   0 1032.43 466.758   3
   8  -6   1-288.051 324.122   3
   8  -6   2-168.510 351.559   3
   9   0 -14-309.509 538.229   1
   9   0 -13-61.5527 492.365   1
   9   0 -12 781.022 448.942   1
   9   0 -11 224.012 426.960   1
   9   0 -10-437.600 387.387   1
   9   0  -9 693.850 449.298   1
   9   0  -8 59.1176 392.724   1
   9   0  -7-718.929 410.236   1
   9   0  -6-235.737 310.350   1
   9   0  -2 24.7351 105.723   2
   9   0  -1 67.5344 142.254   2
   9   0   0 461.622 202.125   2
   9   0   1 151.874 213.372   2
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   9   0   2 44.6885 238.988   2
   9   0   3-315.397 260.804   2
   9   0   4 580.830 338.486   2
   9   0   5-314.039 426.884   2
   9   0   6-517.181 474.496   2
   9   0   7-113.691 537.146   2
   9   1 -14 1006.46 633.556   1
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   9   1 -12-959.560 559.773   1
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   9   1 -11 3823.17 738.580   1
   9   1 -10 4936.82 712.371   1
   9  -1 -10 5364.63 687.382   1
   9  -1  -9 17963.1 1101.14   1
   9   1  -9 16453.3 1128.83   1
   9   1  -8 23069.8 1275.28   1
   9  -1  -8 22461.1 1135.55   1
   9   1  -7 48069.6 1658.84   1
   9  -1  -7 45005.0 1507.23   1
   9   1  -6 9210.98 762.358   1
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   9   1  -5 2377.64 440.315   1
   9   1  -1 78349.0 1396.68   2
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   9   1   0 4440.60 466.634   2
   9  -1   1 79569.7 1398.27   3
   9   1   1 79330.3 1662.89   2
   9  -1   2 111834. 1791.85   2
   9  -1   2 109742. 1698.47   3
   9  -1   3 168607. 2271.82   2
   9  -1   4 12703.1 671.741   2
   9  -1   5 2917.24 431.775   2
   9  -1   6 10234.6 738.385   2
   9  -1   7 45991.9 1559.52   2
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  10   0   6 95243.0 2345.23   2
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  10   1  -7 34262.5 1450.32   1
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  10   1  -6 5947.38 638.296   1
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  10   1   0 24611.5 922.866   2
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  10  -1   3 30537.4 1016.33   2
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  10  -1   6 5176.48 601.738   2
  10  -1   7 34079.8 1386.66   2
  10  -1   8 10301.5 897.360   2
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  10  -2   4 3046.17 404.700   2
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  11   0   6-1159.18 579.954   2
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  11   1   1 24019.6 1032.63   2
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  11  -1   2 51756.3 1316.34   2
  11  -1   2 49853.7 1189.27   3
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  11  -1   4 628.294 302.817   2
  11  -1   5 6432.78 609.629   2
  11  -1   6 1978.19 469.997   2
  11  -1   7 17005.2 1039.85   2
  11  -1   8 9497.26 872.681   2
  11  -1   9 834.012 511.471   2
  11  -1  10 3035.35 614.592   2
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  11  -2   4 9127.20 661.288   2
  11  -2   5-8.74245 237.374   2
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  11  -2   7 431.903 295.248   2
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  12   0 -14 1125.31 536.661   1
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  12   0 -11 2290.90 610.573   1
  12   0 -10 9925.14 976.349   1
  12   0  -9 757.672 449.341   1
  12   0  -8 158880. 3268.47   1
  12   0  -7 39076.5 1529.06   1
  12   0  -6 146793. 1663.00   2
  12   0  -5 14376.5 543.209   2
  12   0  -4 93627.7 1413.19   2
  12   0  -3 388.835 151.554   2
  12   0  -2 375280. 3029.40   2
  12   0  -1 146786. 1957.21   2
  12   0   0 785.954 251.425   2
  12   0   1 144960. 2198.44   2
  12   0   1 145941. 1198.13   3
  12   0   2 375707. 3699.80   2
  12   0   3 1068.25 396.374   2
  12   0   4 93995.2 2148.18   2
  12   0   5 14258.5 1005.66   2
  12   0   6 144575. 3057.09   2
  12   0   7 37670.4 1658.44   2
  12  -1 -13 844.047 495.374   1
  12   1 -13 113.106 472.254   1
  12  -1 -12-359.543 483.073   1
  12   1 -12-57.6279 480.881   1
  12   1 -11 313.311 541.867   1
  12  -1 -11 528.076 381.015   1
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  12  -1 -10 2135.56 528.205   1
  12  -1  -9 868.359 382.622   1
  12   1  -9 1385.66 536.687   1
  12   1  -8 2081.65 540.734   1
  12  -1  -8 2637.92 508.493   1
  12   1  -7 6740.95 761.977   1
  12  -1  -7 7461.12 670.642   1
  12   1  -4 14849.8 581.395   2
  12   1  -3 6893.51 471.608   2
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  12   1   1 35521.5 1254.16   2
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  13   0 -14 446.520 437.457   1
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  13   0   1 336.444 329.233   2
  13   0   2-222.827 368.549   2
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  13   0   4 316.756 437.219   2
  13   0   5-83.5555 480.794   2
  13   0   6-148.876 558.119   2
  13   0   7 1203.04 648.347   2
  13   0   8 429.715 575.460   2
  13  -1 -13 1499.32 615.765   1
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  13   1 -12 1464.82 603.647   1
  13  -1 -11 723.533 421.951   1
  13   1 -11 1291.20 517.794   1
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  13   1  -9 6617.43 824.586   1
  13   1  -8 834.388 446.800   1
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  13   1  -7 7592.60 787.931   1
  13  -1  -7 6748.73 652.196   1
  13   1  -4 4243.70 399.596   2
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  13   1   0 6960.93 647.735   2
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  13   1   2 6003.59 687.749   2
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  13   1   3 40470.1 1568.70   2
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  13  -1   6 1533.96 476.075   2
  13  -1   7 6184.48 749.748   2
  13  -1   8 287.229 484.772   2
  13  -1   9 6782.09 912.552   2
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  13   2 -12 609.670 625.222   1
  13   2 -11 1902.17 635.565   1
  13   2 -10 955.169 496.488   1
  13   2  -9 701.183 465.232   1
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  13   2  -7 3241.83 544.173   1
  13   2  -6-374.641 439.154   1
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  13  -2   3 165.429 230.936   2
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  13  -2   5 7630.41 678.434   2
  13  -2   6 611.882 332.454   2
  13  -2   7 3376.93 510.188   2
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  13   3  -8 50.6815 400.943   1
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  13   3  -5 1861.39 487.196   1
  13   3  -4 772.533 381.681   1
  13  -3  -2 304.687 242.937   3
  13  -3  -1 18679.4 1152.12   3
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  13  -3   3 1817.60 408.448   3
  13  -3   4 798.588 315.884   2
  13  -3   5 1510.60 427.476   2
  13  -3   6 1710.96 392.680   2
  13  -3   7 306.719 279.699   2
  13  -3   8 161.434 282.383   2
  13   4 -10-281.374 456.731   1
  13   4  -9-109.047 383.539   1
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  13   4  -7 839.746 479.490   1
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  13  -4   3-36.3341 294.251   3
  13  -4   5 289.737 256.326   2
  13  -4   6 664.034 339.885   2
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  13  -5  -6 430.015 397.423   3
  13  -5  -5 655.403 506.287   3
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  13  -5  -3-177.765 286.018   3
  13  -5  -2-382.922 352.808   3
  13  -5  -1 440.712 425.595   3
  13  -5   0 310.512 287.627   3
  13  -5   1 410.030 359.677   3
  13  -5   2-585.693 428.112   3
  13  -5   3 479.990 369.183   3
  14   0 -13-140.884 447.988   1
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  14   0  -5 23008.0 756.706   2
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  14   0  -3 107917. 1740.84   2
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  14   0  -1 19438.1 824.007   2
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  14   0   1 19756.8 911.956   2
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  14   0   2 13223.0 822.338   2
  14   0   3 107610. 2280.69   2
  14   0   4 13560.6 964.055   2
  14   0   5 23104.5 1270.85   2
  14   0   6 11927.6 1067.74   2
  14   0   7 24066.8 1446.26   2
  14   0   8 3879.62 786.699   2
  14  -1 -13-65.0940 564.034   1
  14   1 -13 1327.40 645.420   1
  14   1 -12 285.141 457.659   1
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  14  -1 -11 848.799 507.832   1
  14   1 -11 636.581 563.644   1
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  14   1 -10 919.732 511.560   1
  14  -1  -9 2721.60 579.116   1
  14   1  -9 1760.11 563.344   1
  14   1  -8 7316.79 852.579   1
  14  -1  -8 5728.51 649.671   1
  14   1  -7 543.470 388.005   1
  14   1  -4 6914.73 521.963   2
  14   1  -3 2879.55 428.980   2
  14   1  -2 11541.7 719.240   2
  14   1  -1 10700.8 738.679   2
  14   1   0 5623.27 637.010   2
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  14   1   1 11518.0 859.264   2
  14  -1   1 10265.9 670.884   2
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  14   1   2 12119.9 934.718   2
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  14  -1   3 2623.18 458.664   2
  14   1   3 2269.70 685.779   2
  14   1   4 6469.39 838.474   2
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  14  -1   5 22565.6 1147.34   2
  14  -1   6 6740.76 748.845   2
  14  -1   7 863.788 513.875   2
  14  -1   8 5720.10 786.624   2
  14  -1   9 3118.59 719.611   2
  14  -1  10 1531.62 585.973   2
  14   2 -12 38.9815 476.053   1
  14   2 -11 364.220 415.638   1
  14   2 -10-69.6064 423.544   1
  14   2  -9 874.832 477.842   1
  14   2  -8 756.477 486.767   1
  14  -2  -8 240.132 309.417   1
  14  -2  -7 4177.62 516.213   1
  14   2  -7 5182.54 740.393   1
  14   2  -6 1561.33 488.440   1
  14  -2  -1 20775.1 1032.50   3
  14  -2   0 15875.2 901.417   3
  14  -2   1 20183.5 983.688   3
  14  -2   2 1461.66 324.340   3
  14  -2   3 16100.7 932.999   2
  14  -2   3 16200.5 912.194   3
  14  -2   4 1361.25 353.129   2
  14  -2   5 6.47931 286.702   2
  14  -2   6 1498.38 415.804   2
  14  -2   7 4006.66 578.669   2
  14  -2   8 5.82675 366.838   2
  14  -2   9 1257.42 500.057   2
  14   3 -11 2113.62 645.902   1
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  14   3  -9 1102.30 516.133   1
  14   3  -8 3093.49 643.510   1
  14   3  -7 5775.54 767.060   1
  14   3  -6 1409.08 474.496   1
  14   3  -5 5779.45 724.950   1
  14  -3  -3 9746.60 886.663   3
  14  -3  -2 12817.6 986.163   3
  14  -3  -1 37031.2 1636.69   3
  14  -3   0 4257.18 608.193   3
  14  -3   1 35986.6 1561.41   3
  14  -3   2 11142.1 905.220   3
  14  -3   3 8099.53 770.918   3
  14  -3   4 2710.40 505.231   2
  14  -3   5 4969.67 608.748   2
  14  -3   6 1633.70 377.726   2
  14  -3   7 4549.57 616.264   2
  14  -3   8 2748.74 561.601   2
  14   4 -10 1100.70 596.149   1
  14   4  -9 251.744 446.887   1
  14   4  -8 2476.39 612.362   1
  14   4  -7 3329.88 652.977   1
  14   4  -6 121.395 403.089   1
  14  -4  -5 2503.90 588.671   3
  14   4  -5 2679.34 586.425   1
  14   4  -4 2186.70 495.458   1
  14  -4  -4 2334.88 518.215   3
  14  -4  -3 586.323 301.703   3
  14   4  -3 360.013 298.208   1
  14  -4  -2 2129.35 528.997   3
  14  -4  -1-333.049 369.661   3
  14  -4   0 2450.20 527.136   3
  14  -4   1 16.4265 284.634   3
  14  -4   2 2759.72 558.184   3
  14  -4   3 443.930 314.045   3
  14  -4   5 2137.45 498.198   2
  14  -4   6 1267.78 424.998   2
  14  -4   7 1511.42 440.560   2
  14  -5  -6 182.229 340.885   3
  14  -5  -5 857.558 464.796   3
  14  -5  -4-38.1557 301.674   3
  14  -5  -3 655.712 367.869   3
  14  -5  -2 411.044 351.495   3
  14  -5  -1 400.472 396.260   3
  14  -5   0 215.453 303.602   3
  14  -5   1-98.7285 339.287   3
  14  -5   2 681.781 439.106   3
  14  -5   3 97.1604 344.552   3
  14  -5   5 107.528 297.754   2
  15   0 -13 486.439 544.969   1
  15   0 -12 855.730 524.559   1
  15   0 -11-394.129 493.708   1
  15   0 -10-657.194 431.216   1
  15   0  -9-37.1917 388.985   1
  15   0  -8 284.638 424.322   1
  15   0  -5 97.4667 150.665   2
  15   0  -4-239.873 172.057   2
  15   0  -3-18.6865 178.660   2
  15   0  -2-25.8241 184.308   2
  15   0  -1 139.317 223.054   2
  15   0   0 203.655 247.676   2
  15   0   0-26.8982 70.9106   3
  15   0   1 26.3134 323.485   2
  15   0   1 2.69186 79.7746   3
  15   0   2-347.280 379.546   2
  15   0   3 441.187 431.351   2
  15   0   4 347.995 507.566   2
  15   0   5-368.893 523.965   2
  15   0   6-418.756 627.905   2
  15   0   7 773.665 662.760   2
  15   0   8 63.1843 582.390   2
  15  -1 -13-78.3380 543.938   1
  15   1 -13 2446.83 717.681   1
  15   1 -12 150.571 519.119   1
  15  -1 -12 29.2546 414.505   1
  15  -1 -11 3166.82 684.597   1
  15   1 -11 1901.01 616.874   1
  15  -1 -10 428.591 430.803   1
  15   1 -10 186.912 445.550   1
  15   1  -9 1250.93 524.259   1
  15  -1  -9 1911.60 507.801   1
  15   1  -8 4959.62 720.784   1
  15  -1  -8 4685.99 622.225   1
  15   1  -7 20684.7 1279.50   1
  15   1  -4 3239.72 430.366   2
  15   1  -3 2957.79 457.690   2
  15   1  -2 15916.9 864.145   2
  15  -1  -1 3855.45 429.768   2
  15   1  -1 4147.62 567.592   2
  15   1   0 25800.9 1170.38   2
  15  -1   0 26396.9 1048.61   2
  15  -1   0 25128.9 917.302   3
  15  -1   1 4315.31 373.898   3
  15  -1   1 4243.41 485.563   2
  15   1   1 4758.73 645.261   2
  15   1   2 16560.7 1089.80   2
  15  -1   2 16323.3 890.388   2
  15  -1   2 16688.7 730.266   3
  15  -1   3 2722.10 459.215   2
  15   1   3 2651.93 683.427   2
  15  -1   4 3390.60 511.141   2
  15   1   4 3033.34 744.200   2
  15  -1   5 53767.0 1799.72   2
  15  -1   6 16954.8 1101.04   2
  15  -1   7 20292.3 1267.26   2
  15  -1   8 5163.17 798.454   2
  15  -1   9 1181.32 605.020   2
  15  -1  10 223.872 501.643   2
  15   2 -12-963.808 677.563   1
  15   2 -11 591.351 553.135   1
  15   2 -10 237.983 484.968   1
  15   2  -9 377.593 487.437   1
  15   2  -8 2048.82 601.086   1
  15  -2  -8 2145.75 449.468   1
  15   2  -7 2884.20 644.037   1
  15  -2  -7 2662.40 477.735   1
  15   2  -6 41.2160 436.464   1
  15  -2  -1 4771.18 529.302   3
  15  -2   0 73.6080 198.887   3
  15  -2   1 5363.27 544.510   3
  15  -2   2 10347.6 741.548   3
  15  -2   2 10793.7 799.775   2
  15  -2   3 514.289 274.315   3
  15  -2   3 701.650 317.848   2
  15  -2   4 1334.97 412.147   2
  15  -2   5-0.23638 286.353   2
  15  -2   6 276.244 297.239   2
  15  -2   7 1719.89 477.325   2
  15  -2   8 1496.03 493.115   2
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  15   3  -9 2216.70 692.132   1
  15   3  -8 1342.67 475.157   1
  15   3  -7 242.374 384.140   1
  15   3  -6 965.650 444.287   1
  15   3  -5 898.127 456.386   1
  15  -3  -3 1634.21 411.525   3
  15  -3  -2 20477.5 1229.60   3
  15  -3  -1 9054.45 852.087   3
  15  -3   0 24772.2 1337.13   3
  15  -3   1 9407.15 842.073   3
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  27   0   2 232.625 576.550   2
  27   0   3 565.128 676.421   2
  27   0   4-7.60353 665.696   2
  27   0   5 957.436 678.732   2
  27   0   6 972.150 866.862   2
  27   0   7-373.033 686.788   2
  27   0   8-376.616 845.738   2
  27  -1 -10 562.375 565.578   1
  27  -1  -9-42.3945 427.813   1
  27   1  -9 234.229 505.453   1
  27  -1  -4 270.363 321.224   2
  27  -1  -3 1602.48 470.234   2
  27  -1  -2 484.981 414.089   2
  27   1  -2-895.414 640.087   2
  27  -1  -1 1837.12 519.877   2
  27   1  -1 2499.72 733.069   2
  27  -1   0 3547.13 702.388   2
  27   1   0 2706.96 807.505   2
  27  -1   1 2851.87 636.848   2
  27   1   1 1337.23 676.673   2
  27  -1   2-342.451 432.565   2
  27   1   2 900.842 674.685   2
  27   1   3 2138.25 804.901   2
  27  -1   3 2830.57 690.659   2
  27   1   4 180.273 673.476   2
  27  -1   4-564.542 517.361   2
  27   1   5 1348.85 805.737   2
  27  -1   5 667.287 566.147   2
  27  -1   6 4437.94 934.149   2
  27  -1   7-1294.54 784.301   2
  27  -1   8 1993.43 754.691   2
  27  -1   9 74.5399 784.389   2
  27  -2  -5 470.882 400.661   2
  27  -2  -4 792.627 414.718   2
  27  -2  -3-271.746 310.050   2
  27  -2  -2-187.343 306.696   2
  27  -2  -1 487.595 347.910   2
  27  -2   0 137.828 368.176   2
  27  -2   1 441.020 392.272   2
  27  -2   2 184.413 425.595   2
  27  -2   3 37.6238 383.426   2
  27  -2   4 1365.43 587.999   2
  27  -2   5 666.161 535.015   2
  27  -2   6 549.146 495.667   2
  27  -2   7 463.299 587.856   2
  27  -2   8-237.019 558.403   2
  27  -3  -6 1803.31 622.563   3
  27  -3  -6 1250.64 481.849   2
  27  -3  -5 1101.31 485.240   2
  27  -3  -4 1385.74 538.604   2
  27  -3  -3-92.6527 447.271   2
  27  -3  -2 2162.55 629.384   2
  27  -3  -1 351.201 447.090   2
  27  -3   0-56.8587 397.739   2
  27  -3   1-326.513 372.318   2
  27  -3   2 2228.72 653.662   2
  27  -3   3-87.4916 417.943   2
  27  -3   4 422.476 377.970   2
  27  -3   5 911.128 495.151   2
  27  -3   6 531.050 481.582   2
  27  -4  -5-411.160 380.261   3
  27  -4  -4 543.227 351.734   3
  27  -4  -3-162.935 256.608   3
  27  -4  -2 17.1320 380.754   2
  27  -4  -1 946.841 455.798   2
  27  -4   0 246.139 393.380   2
  28   0  -3 3384.39 616.073   2
  28   0  -2 225.172 390.894   2
  28   0  -1 1150.94 480.585   2
  28   0   0 10303.1 1041.57   2
  28   0   1 1826.06 621.417   2
  28   0   2 429.602 574.576   2
  28   0   3 4926.01 919.526   2
  28   0   4-213.270 604.283   2
  28   0   5 290.134 709.798   2
  28   0   6 1297.52 790.883   2
  28   0   7 1647.44 943.923   2
  28   0   8-680.659 795.687   2
  28  -1  -4 714.348 329.039   2
  28  -1  -3 753.504 427.631   2
  28  -1  -2 2302.35 579.505   2
  28   1  -2 1760.88 621.937   2
  28  -1  -1 705.426 435.179   2
  28   1  -1 764.429 603.322   2
  28  -1   0 3256.57 658.767   2
  28   1   0 4172.27 847.914   2
  28  -1   1 1250.97 558.079   2
  28   1   1 2090.23 734.759   2
  28   1   2 1747.34 708.734   2
  28  -1   2 2643.75 638.216   2
  28   1   3 1104.88 659.990   2
  28  -1   3 783.499 477.743   2
  28   1   4 2187.84 905.610   2
  28  -1   4 1138.99 641.941   2
  28   1   5 80.7877 733.122   2
  28  -1   5 1307.84 676.421   2
  28  -1   6 979.993 687.413   2
  28  -1   7 486.375 701.226   2
  28  -1   8 1011.76 772.210   2
  28  -2  -5-63.7929 310.945   2
  28  -2  -4 876.606 422.815   2
  28  -2  -3 888.703 417.694   2
  28  -2  -2 362.173 316.133   2
  28  -2  -1 478.981 459.940   2
  28  -2   0 20.1980 406.787   2
  28  -2   1-162.569 460.157   2
  28  -2   2 1503.49 549.402   2
  28  -2   3 636.095 543.425   2
  28  -2   4 1053.84 571.586   2
  28  -2   5 182.428 464.597   2
  28  -2   6 295.334 553.635   2
  28  -2   7-1084.38 696.390   2
  28  -3  -5-481.114 403.901   2
  28  -3  -4 90.5010 361.117   2
  28  -3  -3 282.640 418.573   2
  28  -3  -2 459.348 440.702   2
  28  -3  -1-203.304 427.451   2
  28  -3   0 162.573 380.752   2
  28  -3   1 352.980 398.413   2
  28  -3   2 265.722 428.983   2
  28  -3   3 479.717 437.981   2
  28  -3   4 372.834 495.637   2
  28  -3   5-78.5720 542.081   2
  29   0  -3 116.553 438.690   2
  29   0  -2-96.5054 421.454   2
  29   0  -1 187.899 441.509   2
  29   0   0 338.584 514.206   2
  29   0   1-897.061 617.352   2
  29   0   2-1050.67 624.402   2
  29   0   3 546.635 665.023   2
  29   0   4 1361.08 832.284   2
  29   0   5 248.555 751.170   2
  29   0   6-1160.37 872.101   2
  29   0   7-1216.58 762.337   2
  29   0   8 540.402 825.572   2
  29  -1  -4 3028.94 584.059   2
  29  -1  -3-297.911 364.873   2
  29  -1  -2 3742.42 696.553   2
  29   1  -2 1558.10 657.248   2
  29  -1  -1 97.6420 391.225   2
  29   1  -1 500.702 630.088   2
  29  -1   0 2977.38 685.634   2
  29   1   0 3365.41 860.478   2
  29   1   1 694.212 692.899   2
  29  -1   1 94.8429 426.833   2
  29   1   2 2290.43 804.723   2
  29  -1   2 2385.13 653.588   2
  29   1   3 386.794 721.136   2
  29  -1   3 39.0247 529.373   2
  29   1   4 2835.70 846.296   2
  29  -1   4 2883.13 773.534   2
  29  -1   5 1111.75 653.335   2
  29  -1   6 284.121 589.686   2
  29  -1   7-298.042 634.802   2
  29  -2  -4 1439.22 499.148   2
  29  -2  -3 1436.49 487.652   2
  29  -2  -2 1027.99 517.770   2
  29  -2  -1 523.504 443.014   2
  29  -2   0 639.759 439.150   2
  29  -2   1 522.366 520.114   2
  29  -2   2 240.369 464.265   2
  29  -2   3 664.904 533.154   2
  29  -2   4 943.929 566.679   2
  29  -2   5 570.998 531.080   2
  29  -2   6 1520.88 709.989   2
  29  -3  -5 512.297 439.380   2
  29  -3  -4 1195.21 541.862   2
  29  -3  -3-363.438 450.819   2
  29  -3  -2 362.278 386.712   2
  29  -3  -1 411.594 351.532   2
  29  -3   0 524.151 427.803   2
  29  -3   1 163.441 356.188   2
  29  -3   2 1162.68 562.003   2
  29  -3   3-192.325 421.122   2
  29  -3   4 292.344 499.503   2
  30   0  -2 279.633 477.371   2
  30   0  -1-109.800 484.309   2
  30   0   0 209.065 500.031   2
  30   0   1 159.653 535.905   2
  30   0   2 253.735 620.153   2
  30   0   3 482.689 686.361   2
  30   0   4 2123.17 845.908   2
  30   0   5 508.108 800.527   2
  30   0   6 425.177 791.816   2
  30   0   7 246.603 873.379   2
  30  -1  -3 584.066 402.046   2
  30  -1  -2 916.420 518.952   2
  30  -1  -1 811.053 466.459   2
  30   1  -1-448.670 649.378   2
  30  -1   0 1082.80 590.065   2
  30   1   0-167.391 682.876   2
  30   1   1 1131.80 669.897   2
  30  -1   1 835.833 617.380   2
  30   1   2-1063.12 782.717   2
  30  -1   2 1143.02 538.385   2
  30   1   3-343.205 652.536   2
  30  -1   3 658.129 558.162   2
  30   1   4-1780.34 878.395   2
  30  -1   4-798.915 709.621   2
  30  -1   5-525.416 676.541   2
  30  -1   6 1525.89 878.648   2
  30  -1   7 876.830 783.198   2
  30  -2  -4 0.40621 380.634   2
  30  -2  -3 908.196 517.328   2
  30  -2  -2 651.386 520.137   2
  30  -2  -1 823.405 507.287   2
  30  -2   0-17.7584 419.417   2
  30  -2   1-54.3173 467.860   2
  30  -2   2 1297.65 648.949   2
  30  -2   3 1697.80 649.447   2
  30  -2   4-80.6557 486.426   2
  30  -2   5 6.39907 523.171   2
  30  -3  -5-453.389 468.247   2
  30  -3  -4 153.262 360.909   2
  30  -3  -3-56.1128 383.039   2
  30  -3  -2-84.8807 394.067   2
  30  -3  -1-303.022 384.886   2
  30  -3   0 1148.03 557.766   2
  30  -3   1-339.901 455.110   2
  30  -3   2 96.2303 424.123   2
  31   0  -2 276.072 484.159   2
  31   0  -1-2.84569 524.114   2
  31   0   0-10.2613 537.592   2
  31   0   1 246.013 557.497   2
  31   0   2 734.885 716.049   2
  31   0   3 132.234 657.809   2
  31   0   4 717.585 758.342   2
  31   0   5 128.085 729.764   2
  31   0   6-1943.33 927.503   2
  31  -1  -3 296.343 439.017   2
  31  -1  -2 538.256 447.834   2
  31  -1  -1 1200.86 602.599   2
  31   1  -1-545.708 650.293   2
  31   1   0 196.265 673.485   2
  31  -1   0 580.224 505.081   2
  31   1   1-339.436 711.668   2
  31  -1   1 2307.08 683.288   2
  31   1   2 1026.15 805.152   2
  31  -1   2 1053.10 562.780   2
  31   1   3-2204.35 873.263   2
  31  -1   3 560.905 539.912   2
  31   1   4 1555.58 850.266   2
  31  -1   4-66.4369 623.435   2
  31  -1   5 143.213 579.631   2
  31  -1   6-942.320 724.146   2
  31  -2  -4 497.988 399.277   2
  31  -2  -3 748.426 435.964   2
  31  -2  -2 1359.66 553.727   2
  31  -2  -1 1007.22 469.456   2
  31  -2   0 265.474 474.983   2
  31  -2   1 1865.59 674.326   2
  31  -2   2 1430.60 649.480   2
  31  -2   3 1207.61 534.463   2
  31  -2   4 379.744 549.636   2
  31  -3  -4 994.096 494.619   2
  31  -3  -3-305.710 378.264   2
  31  -3  -2 136.665 396.954   2
  31  -3  -1-185.482 460.597   2
  31  -3   0 247.407 435.078   2
  32   0  -2 726.275 583.915   2
  32   0  -1 854.755 634.266   2
  32   0   0 606.319 580.871   2
  32   0   1 246.014 591.019   2
  32   0   2 303.324 695.980   2
  32   0   3 2217.18 861.715   2
  32   0   4 1332.07 726.855   2
  32   0   5 698.105 679.221   2
  32  -1  -3 1512.77 589.662   2
  32  -1  -2-627.420 532.656   2
  32   1  -1 1237.04 724.836   2
  32  -1  -1 860.171 595.933   2
  32   1   0 864.407 785.249   2
  32  -1   0 54.0201 501.456   2
  32   1   1 2871.98 880.656   2
  32  -1   1 1216.95 674.154   2
  32   1   2 168.381 769.415   2
  32  -1   2-777.767 602.965   2
  32   1   3-392.110 720.877   2
  32  -1   3 88.2132 604.729   2
  32   1   4 1994.05 921.265   2
  32  -1   4 373.658 680.228   2
  32  -1   5 1354.77 728.941   2
  32  -2  -4 618.621 453.484   2
  32  -2  -3 711.603 531.893   2
  32  -2  -2 292.451 499.574   2
  32  -2  -1-455.681 479.553   2
  32  -2   0 712.003 588.942   2
  32  -2   1 800.220 474.397   2
  32  -2   2 352.503 445.047   2
  32  -2   3 542.794 497.816   2
  33   0  -2-924.658 662.695   2
  33   0  -1 903.594 649.519   2
  33   0   0 124.958 654.893   2
  33   0   1 1034.86 739.454   2
  33   0   2-1392.39 804.505   2
  33   0   3 644.568 766.970   2
  33   0   4-308.195 726.872   2
  33  -1  -3 416.441 461.442   2
  33  -1  -2 142.214 495.723   2
  33   1  -1 1093.88 669.513   2
  33  -1  -1 596.127 580.620   2
  33   1   0 816.198 676.239   2
  33  -1   0 486.246 557.173   2
  33   1   1-1065.15 764.821   2
  33  -1   1-1290.60 712.078   2
  33   1   2-2970.81 1050.79   2
  33  -1   2 365.572 608.235   2
  33   1   3-482.764 748.151   2
  33  -1   3 571.436 666.554   2
  33  -1   4 916.070 760.796   2
  33  -2  -3 511.498 497.202   2
  33  -2  -2 1437.40 553.436   2
  33  -2  -1 423.857 484.317   2
  33  -2   0 2165.05 705.487   2
  33  -2   1 33.9200 556.498   2
  33  -2   2 1513.21 653.103   2
  34   0  -1-56.7002 610.995   2
  34   0   0 226.503 711.129   2
  34   0   1 562.410 651.174   2
  34   0   2 637.157 699.976   2
  34   0   3 1410.66 776.217   2
  34  -1  -2-179.556 491.691   2
  34  -1  -1 701.801 530.466   2
  34   1   0-1154.88 785.910   2
  34  -1   0 1340.50 661.564   2
  34   1   1 657.843 856.996   2
  34  -1   1 441.178 641.171   2
  34   1   2 1839.94 948.217   2
  34  -1   2 177.588 597.852   2
  34   1   3 2898.31 965.631   2
  34  -1   3 2024.94 828.289   2
  34  -2  -3 72.0090 423.362   2
  34  -2  -2-2.59019 433.760   2
  34  -2  -1 1990.32 696.647   2
  34  -2   0-370.994 579.406   2
  35   0  -1 1504.42 762.512   2
  35   0   0 687.736 753.826   2
  35   0   1 1441.11 847.210   2
  35   0   2 16.0495 762.030   2
  35  -1  -2-328.855 576.424   2
  35  -1  -1 715.356 655.942   2
  35   1   0 501.194 728.628   2
  35  -1   0 408.934 623.928   2
  35   1   1-559.350 796.331   2
  35  -1   1 3072.15 928.780   2
  35   1   2 267.151 761.962   2
  36   0  -1-315.795 616.811   2
  36   0   0 263.874 686.167   2
  36   0   1 876.502 820.095   2
  36  -1  -2-237.840 545.656   2
  36  -1  -1-189.402 587.320   2
  36   1   0 1077.23 715.698   2
  36   1   1 373.301 734.247   2
   0   0   0    0.00    0.00   0
TITL friz1 in Pca2(1)
REM Pca2(1) (#29, found as Pc2(1)b in cab setting)
CELL 0.71073  24.366763   4.397918  10.142438  90.0000  90.0000  90.0000
ZERR    4.00   0.001994   0.000519   0.000910   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z+1/2
SYMM  x+1/2,-y, z
SYMM -x+1/2, y, z+1/2
SFAC C H N O
UNIT 40.00 40.00 16.00 16.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              27014
_shelx_res_file
;
TITL friz1 in Pca2(1)
    friz1.res
    created by SHELXL-2016/6 at 21:26:14 on 01-Jun-2022
CELL 0.71073 24.366763 4.397918 10.142438 90 90 90
ZERR 4 0.001994 0.000519 0.00091 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-X,+Y,0.5+Z
SYMM 0.5+X,-Y,+Z
SFAC C H N O
UNIT 36 44 20 8
L.S. 4
PLAN  5
SIZE 0.8 0.4 0.1
TEMP 20
CONF
bond $h
MORE -1
fmap 2
acta
OMIT -2 50
REM <olex2.extras>
REM <HklSrc "%.\\friz1.hkl">
REM </olex2.extras>
WGHT    0.043900
FVAR      10.55850
O1    4    0.762866    0.302599    0.389327    11.00000    0.06159    0.06334 =
         0.04076   -0.01885    0.00649   -0.00858
N1    3    0.544063   -0.236449    0.578992    11.00000    0.05931    0.08558 =
         0.05078   -0.00005   -0.00017   -0.01951
C1    1    0.583601   -0.118584    0.505367    11.00000    0.04496    0.05680 =
         0.04263   -0.00264   -0.00172   -0.00261
O2    4    0.801137    0.976930    0.717786    11.00000    0.05795    0.06178 =
         0.05156   -0.02770   -0.00326   -0.00398
AFIX 147
H2    2    0.785835    1.067394    0.778171    11.00000   -1.50000
AFIX   0
C2    1    0.585758   -0.179555    0.372060    11.00000    0.06503    0.09400 =
         0.04983   -0.01132    0.00416   -0.03059
AFIX  43
H2A   2    0.613875   -0.093141    0.322655    11.00000   -1.20000
AFIX   0
N2    3    0.549793   -0.354743    0.311396    11.00000    0.07705    0.10750 =
         0.05616   -0.01610   -0.00347   -0.03255
N3    3    0.664287    0.168218    0.499574    11.00000    0.04549    0.04626 =
         0.04216   -0.00966   -0.00150   -0.00356
C3    1    0.510417   -0.469300    0.386483    11.00000    0.06058    0.08409 =
         0.07079   -0.00223   -0.01708   -0.02250
AFIX  43
H3    2    0.483903   -0.592846    0.348009    11.00000   -1.20000
AFIX   0
N4    3    0.702251    0.356163    0.556828    11.00000    0.04994    0.04953 =
         0.03774   -0.01586    0.00219   -0.00443
AFIX   3
H4    2    0.696761    0.411873    0.635489    11.00000   -1.20000
AFIX   0
C4    1    0.507556   -0.412379    0.517116    11.00000    0.06268    0.10341 =
         0.06358    0.01056   -0.00598   -0.03156
AFIX  43
H4A   2    0.479179   -0.498671    0.565696    11.00000   -1.20000
AFIX   0
N5    3    0.764232    0.782385    0.657780    11.00000    0.05375    0.04274 =
         0.03753   -0.01118   -0.00379    0.00008
C5    1    0.624268    0.078805    0.571305    11.00000    0.04816    0.05272 =
         0.03921   -0.00589   -0.00164    0.00118
C6    1    0.617253    0.154780    0.715432    11.00000    0.06911    0.09066 =
         0.04235   -0.01069    0.00467   -0.01248
AFIX 137
H6A   2    0.648915    0.087367    0.763582    11.00000   -1.50000
H6B   2    0.585142    0.054609    0.748914    11.00000   -1.50000
H6C   2    0.613240    0.370690    0.725479    11.00000   -1.50000
AFIX   0
C7    1    0.749465    0.414600    0.495591    11.00000    0.04924    0.03819 =
         0.03423   -0.00743    0.00107    0.00173
C8    1    0.786986    0.630328    0.565414    11.00000    0.04807    0.04323 =
         0.03496   -0.00527    0.00205   -0.00026
C9    1    0.845495    0.647482    0.526391    11.00000    0.05553    0.08004 =
         0.06167   -0.03035    0.01415   -0.01232
AFIX 137
H9A   2    0.853496    0.847820    0.494094    11.00000   -1.50000
H9B   2    0.852677    0.501055    0.458348    11.00000   -1.50000
H9C   2    0.868223    0.604687    0.601444    11.00000   -1.50000
AFIX   0
HKLF 4
REM  friz1 in Pca2(1)
REM R1 =  0.0372 for    1254 Fo > 4sig(Fo)  and  0.0510 for all    1540 data
REM    148 parameters refined using      1 restraints
END
WGHT      0.0439      0.0000
REM Highest difference peak  0.108,  deepest hole -0.129,  1-sigma level  0.028
Q1    1   0.7217  0.7795  0.6674  11.00000  0.05    0.11
Q2    1   0.8677  0.8341  0.5778  11.00000  0.05    0.10
Q3    1   0.7273  0.8231  0.6211  11.00000  0.05    0.10
Q4    1   0.8428  0.6876  0.4185  11.00000  0.05    0.10
Q5    1   0.5240 -0.0679  0.6196  11.00000  0.05    0.09
;
_shelx_res_checksum              51212
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, 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
O O1 0.76287(9) 0.3026(5) 0.3893(2) 0.0552(6) Uani d 1 . .
N N1 0.54406(13) -0.2364(8) 0.5790(3) 0.0652(9) Uani d 1 . .
C C1 0.58360(13) -0.1186(7) 0.5054(3) 0.0481(9) Uani d 1 . .
O O2 0.80114(8) 0.9769(6) 0.7178(3) 0.0571(6) Uani d 1 . .
H H2 0.785835 1.067394 0.778171 0.086 Uiso calc 1 . .
C C2 0.58576(16) -0.1796(10) 0.3721(4) 0.0696(12) Uani d 1 . .
H H2A 0.613875 -0.093141 0.322655 0.084 Uiso calc 1 . .
N N2 0.54979(15) -0.3547(9) 0.3114(3) 0.0802(11) Uani d 1 . .
N N3 0.66429(11) 0.1682(6) 0.4996(3) 0.0446(6) Uani d 1 . .
C C3 0.51042(17) -0.4693(10) 0.3865(5) 0.0718(13) Uani d 1 . .
H H3 0.483903 -0.592846 0.348009 0.086 Uiso calc 1 . .
N N4 0.70225(10) 0.3562(6) 0.5568(3) 0.0457(7) Uani d 1 . .
H H4 0.696761 0.411873 0.635489 0.055 Uiso d 1 . .
C C4 0.50756(17) -0.4124(11) 0.5171(4) 0.0766(13) Uani d 1 . .
H H4A 0.479179 -0.498671 0.565696 0.092 Uiso calc 1 . .
N N5 0.76423(10) 0.7824(5) 0.6578(3) 0.0447(7) Uani d 1 . .
C C5 0.62427(13) 0.0788(7) 0.5713(3) 0.0467(8) Uani d 1 . .
C C6 0.61725(16) 0.1548(10) 0.7154(4) 0.0674(10) Uani d 1 . .
H H6A 0.648915 0.087367 0.763582 0.101 Uiso calc 1 . .
H H6B 0.585142 0.054609 0.748914 0.101 Uiso calc 1 . .
H H6C 0.613240 0.370690 0.725479 0.101 Uiso calc 1 . .
C C7 0.74946(14) 0.4146(6) 0.4956(3) 0.0406(7) Uani d 1 . .
C C8 0.78699(12) 0.6303(7) 0.5654(3) 0.0421(7) Uani d 1 . .
C C9 0.84549(13) 0.6475(9) 0.5264(4) 0.0657(11) Uani d 1 . .
H H9A 0.853496 0.847820 0.494094 0.099 Uiso calc 1 . .
H H9B 0.852677 0.501055 0.458348 0.099 Uiso calc 1 . .
H H9C 0.868223 0.604687 0.601444 0.099 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
O1 0.0616(13) 0.0633(14) 0.0408(14) -0.0086(12) 0.0065(12) -0.0188(13)
N1 0.0593(18) 0.086(2) 0.0508(18) -0.0195(17) -0.0002(17) 0.0000(18)
C1 0.0450(18) 0.0568(19) 0.043(2) -0.0026(16) -0.0017(17) -0.0026(18)
O2 0.0580(13) 0.0618(14) 0.0516(14) -0.0040(12) -0.0033(13) -0.0277(12)
C2 0.065(2) 0.094(3) 0.050(3) -0.031(2) 0.004(2) -0.011(2)
N2 0.077(2) 0.107(3) 0.056(2) -0.033(2) -0.003(2) -0.016(2)
N3 0.0455(14) 0.0463(14) 0.0422(14) -0.0036(13) -0.0015(14) -0.0097(13)
C3 0.061(2) 0.084(3) 0.071(3) -0.022(2) -0.017(2) -0.002(3)
N4 0.0499(15) 0.0495(15) 0.0377(14) -0.0044(13) 0.0022(15) -0.0159(13)
C4 0.063(2) 0.103(3) 0.064(3) -0.032(2) -0.006(2) 0.011(3)
N5 0.0538(17) 0.0427(13) 0.0375(16) 0.0001(13) -0.0038(14) -0.0112(13)
C5 0.0482(18) 0.0527(18) 0.0392(18) 0.0012(16) -0.0016(18) -0.0059(16)
C6 0.069(2) 0.091(3) 0.042(2) -0.012(2) 0.005(2) -0.011(2)
C7 0.0492(17) 0.0382(15) 0.0342(19) 0.0017(14) 0.0011(16) -0.0074(16)
C8 0.0481(16) 0.0432(15) 0.0350(17) -0.0003(14) 0.0021(16) -0.0053(16)
C9 0.0555(19) 0.080(2) 0.062(3) -0.0123(19) 0.014(2) -0.030(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C4 . . 116.5(3) ?
N1 C1 C2 . . 120.3(3) ?
N1 C1 C5 . . 117.6(3) ?
C2 C1 C5 . . 122.2(3) ?
N5 O2 H2 . . 109.5 ?
C1 C2 H2A . . 118.5 ?
N2 C2 C1 . . 123.1(4) ?
N2 C2 H2A . . 118.5 ?
C2 N2 C3 . . 115.8(4) ?
C5 N3 N4 . . 117.4(3) ?
N2 C3 H3 . . 119.0 ?
N2 C3 C4 . . 122.1(4) ?
C4 C3 H3 . . 119.0 ?
N3 N4 H4 . . 117.9 ?
C7 N4 N3 . . 120.1(3) ?
C7 N4 H4 . . 121.4 ?
N1 C4 C3 . . 122.3(4) ?
N1 C4 H4A . . 118.9 ?
C3 C4 H4A . . 118.9 ?
C8 N5 O2 . . 111.4(2) ?
C1 C5 C6 . . 119.5(3) ?
N3 C5 C1 . . 115.8(3) ?
N3 C5 C6 . . 124.7(3) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6B . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
O1 C7 N4 . . 124.1(3) ?
O1 C7 C8 . . 120.5(3) ?
N4 C7 C8 . . 115.4(3) ?
N5 C8 C7 . . 114.4(3) ?
N5 C8 C9 . . 125.9(3) ?
C9 C8 C7 . . 119.6(3) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
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
O1 C7 . 1.229(4) ?
N1 C1 . 1.325(4) ?
N1 C4 . 1.336(5) ?
C1 C2 . 1.379(5) ?
C1 C5 . 1.477(4) ?
O2 H2 . 0.8200 ?
O2 N5 . 1.382(3) ?
C2 H2A . 0.9300 ?
C2 N2 . 1.319(5) ?
N2 C3 . 1.325(5) ?
N3 N4 . 1.370(3) ?
N3 C5 . 1.279(4) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.350(6) ?
N4 H4 . 0.8452 ?
N4 C7 . 1.332(4) ?
C4 H4A . 0.9300 ?
N5 C8 . 1.278(4) ?
C5 C6 . 1.509(5) ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 C8 . 1.496(4) ?
C8 C9 . 1.482(5) ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
O2 H2 O1 1_555 1_555 3_665 0.82 1.94 2.741(3) 167 yes
C2 H2A O2 1_555 1_555 3_644 0.93 2.35 3.243(5) 161 yes
C4 H4A N2 1_555 1_555 2_645 0.93 2.67 3.451(6) 142 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
O1 C7 C8 N5 . . . . 165.1(3) ?
O1 C7 C8 C9 . . . . -16.1(5) ?
N1 C1 C2 N2 . . . . -0.3(7) ?
N1 C1 C5 N3 . . . . 174.5(3) ?
N1 C1 C5 C6 . . . . -4.0(5) ?
C1 N1 C4 C3 . . . . 0.1(6) ?
C1 C2 N2 C3 . . . . 0.6(6) ?
O2 N5 C8 C7 . . . . -179.9(3) ?
O2 N5 C8 C9 . . . . 1.4(5) ?
C2 C1 C5 N3 . . . . -5.8(5) ?
C2 C1 C5 C6 . . . . 175.6(4) ?
C2 N2 C3 C4 . . . . -0.5(7) ?
N2 C3 C4 N1 . . . . 0.2(8) ?
N3 N4 C7 O1 . . . . -2.1(5) ?
N3 N4 C7 C8 . . . . 178.2(2) ?
N4 N3 C5 C1 . . . . 178.8(2) ?
N4 N3 C5 C6 . . . . -2.7(5) ?
N4 C7 C8 N5 . . . . -15.2(4) ?
N4 C7 C8 C9 . . . . 163.6(3) ?
C4 N1 C1 C2 . . . . -0.1(6) ?
C4 N1 C1 C5 . . . . 179.5(3) ?
C5 C1 C2 N2 . . . . -179.9(3) ?
C5 N3 N4 C7 . . . . 168.4(3) ?

_cod_database_fobs_code 2244144