#------------------------------------------------------------------------------
#$Date: 2024-12-24 03:55:19 +0100 (Tue, 24 Dec 2024) $
#$Revision: 296958 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023338.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_2023338
loop_
_publ_author_name
'Maimoune, Imane'
'Kariuki, Benson M.'
'El Moutaouakil Ala Allah, Abderrazzak'
'Nchioua, Intissar'
'Alsubari, Abdulsalam'
'Mague, Joel T.'
'Zarrouk, Abdelkader'
'Ramli, Youssef'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 N-(4-nitrophenyl)-2-(piperidin-1-yl)acetamide (lidocaine analogue)
;
_journal_coeditor_code           VM2309
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902401185X
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C13 H17 N3 O3'
_chemical_formula_moiety         'C13 H17 N3 O3'
_chemical_formula_sum            'C13 H17 N3 O3'
_chemical_formula_weight         263.29
_chemical_name_systematic
;
<i>N</i>-(4-Nitrophenyl)-2-(piperidin-1-yl)acetamide
;
_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-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 107.156(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2304(9)
_cell_length_b                   6.5804(3)
_cell_length_c                   13.2222(7)
_cell_measurement_reflns_used    4698
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8840
_cell_measurement_theta_min      4.0460
_cell_volume                     1349.33(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5082
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11819
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.652
_diffrn_reflns_theta_min         3.363
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPr; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3351
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0632P)^2^+0.5630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                2275
_reflns_number_total             3351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2309.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023338
_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   0.952
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_file
;
   0   0  -3 9.81336 11.1977   3
   0   0   3-18.0897 15.7820   3
   0   0   4 267.786 34.3558   3
   0   0  -4 274.253 35.0202   3
   0   0  -5 66.6631 24.4528   3
   0   0   5 66.0352 25.5723   3
   0   0  -6 2625.19 133.365   3
   0   0   6 2974.68 149.967   3
   0   0  -7 263.027 50.0410   3
   0   0   7 432.698 68.8373   3
   0   0   8 929.355 95.5410   3
   0   0  -8 780.464 81.2674   3
   0   0   9 10.4412 20.7019   3
   0   0  -9 32.1646 21.1806   3
   0   0  10 19464.2 533.938   3
   0   0 -10 19492.0 491.221   3
   0   0  11 68.9759 43.2930   3
   0   0 -11 63.7395 36.7794   3
   0   0  11-7.48995 44.6484   5
   0   0  11 34.4813 31.5489   1
   0   0 -12 37.1606 26.0442   3
   0   0  12 40.5739 39.6862   3
   0   0  13-25.8446 28.5596   3
   0   0  13-58.5453 48.6833   5
   0   0  14 105.651 44.3106   3
   0   0  14 100.897 53.0389   5
   0   0  15-30.0062 40.1515   3
   0   0  15-1.62315 35.0475   5
   0   0  16 345.187 86.7863   3
   0   0  16 229.559 78.2072   5
   0   0  17 0.92354 29.3198   5
   0  -1  -1 6.08682 6.37310   3
   0   1  -1 2.99414 4.94301   5
   0   1   1 8.24297 4.55787   4
   0  -1  -1 4.99838 5.90706   4
   0   1  -2 323920. 3920.85   5
   0  -1   2 318505. 3891.83   5
   0  -1  -2 327548. 3900.14   3
   0  -1  -3 61.8390 16.6692   3
   0  -1   3 48.4734 12.4365   3
   0   1  -3 60.7366 14.1148   3
   0   1   3 51.3767 8.28179   2
   0   1  -3 64.6474 22.0762   5
   0  -1   3 41.8945 17.5409   5
   0  -1   4 32677.3 494.147   3
   0   1   4 32447.8 449.781   2
   0   1  -4 32733.4 599.137   5
   0   1   4 33008.7 571.604   3
   0  -1  -4 31300.9 541.461   3
   0   1  -4 31862.8 501.245   3
   0  -1   5 3679.24 135.115   3
   0  -1   5 3729.10 171.768   5
   0   1   5 3874.64 172.275   3
   0   1  -5 3937.44 140.338   3
   0  -1  -5 4082.41 161.752   3
   0  -1   6 17475.4 367.098   3
   0  -1   6 17772.6 442.537   5
   0   1  -6 16613.6 363.898   3
   0   1   6 18349.1 439.503   3
   0  -1  -6 16710.1 393.781   3
   0   1   7 15.3724 23.1245   3
   0  -1  -7 11.8553 17.5479   3
   0   1  -7 15.4516 13.5266   3
   0  -1   7 27.0559 18.8249   3
   0  -1   7-2.72963 25.3967   1
   0  -1   7 47.8116 33.5038   5
   0  -1   8 16106.0 403.071   3
   0  -1   8 16863.0 472.312   1
   0  -1   8 16791.1 482.555   5
   0   1   8 16496.1 468.898   3
   0  -1  -8 17363.5 431.612   3
   0   1  -8 16792.5 398.099   3
   0  -1   9 992.867 98.3508   3
   0  -1   9 1117.25 116.815   1
   0  -1   9 997.608 119.861   5
   0  -1  -9 979.292 97.9327   3
   0   1  -9 1057.07 94.4546   3
   0   1   9 1067.96 118.052   3
   0   1  10 719.316 74.1036   2
   0  -1  10 645.936 82.8734   3
   0   1  10 706.140 104.535   3
   0  -1  10 587.992 91.8019   1
   0  -1  10 744.554 106.635   5
   0  -1 -10 736.709 90.6391   3
   0   1 -10 690.054 79.7443   3
   0   1  11 19.1435 38.6451   3
   0  -1  11 67.5258 38.0454   3
   0   1 -11 41.5064 27.4640   3
   0   1  11 35.8895 26.5503   2
   0  -1  11-14.6632 32.5078   5
   0   1  12 16610.9 430.665   2
   0  -1  12 16305.5 495.791   3
   0   1  12 16078.4 507.483   1
   0  -1  12 17279.0 587.789   5
   0   1 -12 15222.1 440.941   3
   0   1  12 16618.6 567.490   3
   0   1 -13 1.35253 18.9552   3
   0   1  13 46.1385 36.5734   3
   0  -1  13 4.83628 23.4907   3
   0  -1  13-31.2687 35.5416   5
   0   1  13-8.91178 19.6764   2
   0  -1  14-0.36556 25.4743   3
   0   1  14 48.0167 43.3508   3
   0  -1  14-46.4404 50.6235   5
   0  -1  15-35.4250 27.3891   3
   0   1  15-66.4416 54.2576   3
   0  -1  15-12.2774 29.4522   5
   0   1  15-83.4761 70.6382   5
   0   1  16-5.60612 37.8373   3
   0   1  16 120.609 60.0631   5
   0  -1  16 127.939 64.0666   5
   0   1  17 5.99392 31.7922   3
   0  -1  17 80.3355 46.7713   5
   0   1  17 51.5595 50.4565   5
   0   2   0 999999. 10689.7   1
   0  -2   0 903183. 10666.5   1
   0  -2   0 955797. 10649.0   4
   0   2  -1 2065.73 97.0252   1
   0   2   1 2345.62 75.5791   1
   0  -2   1 2169.90 92.0690   1
   0   2   1 2179.06 84.3877   5
   0   2  -1 2262.54 87.7733   5
   0   2   1 2139.66 68.0675   4
   0   2   1 2255.25 96.2615   3
   0  -2  -1 2102.98 63.6188   4
   0   2  -2 172614. 2166.00   1
   0  -2   2 165971. 2128.24   1
   0   2   2 184675. 2018.42   1
   0  -2   2 182314. 2078.55   5
   0   2  -2 171331. 2113.53   5
   0   2   2 164762. 1997.60   4
   0   2   2 170575. 2134.66   3
   0  -2   3 242.515 39.9068   1
   0  -2  -3 207.423 15.2992   2
   0  -2   3 155.683 25.2160   5
   0   2  -3 222.861 37.6178   5
   0  -2  -3 285.638 39.7134   3
   0   2   3 195.339 19.8426   4
   0   2  -4 546.778 44.4541   3
   0  -2   4 530.485 55.1193   5
   0   2  -4 500.236 63.3839   5
   0  -2  -4 515.682 57.4507   3
   0  -2  -5 81.8142 27.5014   3
   0   2  -5 78.0315 18.3595   3
   0  -2   5 87.6034 28.5954   5
   0   2  -5 82.0517 28.5160   5
   0  -2  -6 11.6857 17.9213   3
   0   2  -6-5.75167 9.61369   3
   0   2   6-1.13896 6.46832   2
   0   2  -6 4.42360 17.2189   5
   0   2   7 1083.80 58.2748   2
   0  -2   7 1185.93 106.439   5
   0  -2  -7 1015.49 98.5811   3
   0   2  -7 1057.75 79.1717   3
   0   2   7 1171.35 117.179   3
   0  -2   8 5865.63 196.557   3
   0   2   8 5515.08 157.898   2
   0  -2   8 6093.05 279.553   1
   0  -2   8 5237.93 248.613   5
   0  -2  -8 5587.13 242.556   3
   0   2   8 5820.07 281.125   3
   0   2  -8 5379.82 199.078   3
   0   2   9 438.763 45.7132   2
   0  -2  -9 475.744 70.7574   3
   0   2   9 378.250 77.5972   3
   0  -2   9 416.276 57.0380   3
   0  -2   9 475.257 81.6230   5
   0   2  -9 386.749 55.5707   3
   0  -2  10 33294.1 640.400   3
   0   2  10 32582.8 557.346   2
   0  -2  10 34855.1 786.585   5
   0   2  10 33544.5 825.265   3
   0   2 -10 31587.7 632.460   3
   0   2 -11 25.7869 22.7328   3
   0  -2  11 39.2121 33.7837   3
   0   2  11 78.7205 53.9942   3
   0  -2  11 29.8213 38.9816   5
   0   2  11 29.7490 20.5606   2
   0  -2  12 220.278 52.4904   3
   0   2 -12 107.138 36.4963   3
   0  -2  12 96.4872 49.3182   5
   0   2  12 117.575 31.8604   2
   0  -2  13 102.035 38.0237   3
   0   2  13 155.147 67.2865   3
   0  -2  13 101.923 49.5843   5
   0   2  14 566.280 119.001   3
   0  -2  14 504.230 76.8959   3
   0  -2  14 484.023 99.3590   5
   0   2  15 139.392 62.0237   3
   0  -2  15 164.159 58.7720   5
   0   2  16 350.306 99.1681   3
   0  -2  16 404.961 100.179   5
   0  -2  17 114.420 57.3022   5
   0   3   0 37.4640 21.6540   3
   0  -3   0 8.88134 12.2937   1
   0   3   0 23.5074 20.5523   1
   0  -3   0 10.4784 12.6710   4
   0   3   1-3.90966 20.3339   3
   0  -3   1-3.67359 13.9792   1
   0   3  -1-38.1164 31.9222   1
   0   3   1-2.46769 15.0354   1
   0  -3  -1-14.5916 13.3102   1
   0   3   1 14.5083 14.8765   5
   0   3  -1 10.8004 15.3343   5
   0  -3   1-28.4007 21.4566   4
   0  -3  -1 26.7554 14.5997   4
   0   3  -2 115505. 1608.68   1
   0   3   2 118960. 1455.22   1
   0  -3   2 112691. 1548.05   1
   0   3  -2 116968. 1554.47   5
   0   3   2 118974. 1517.47   5
   0  -3  -2 114452. 1447.20   4
   0   3   2 118153. 1583.76   3
   0   3   3 147.056 21.0890   1
   0  -3   3 160.025 36.4465   1
   0  -3   3 244.651 41.9645   5
   0   3   3 171.592 21.0616   4
   0   3   3 148.481 29.6002   5
   0  -3  -4 5257.10 103.710   2
   0  -3   4 5915.65 187.035   5
   0   3  -4 5518.99 231.330   5
   0   3   4 5239.88 122.445   4
   0   3  -5 4237.96 148.046   3
   0   3  -5 4357.27 222.950   5
   0  -3   5 4609.45 177.687   5
   0   3   5 4368.85 120.398   4
   0   3  -6 5289.27 179.082   3
   0   3  -6 4978.03 259.326   5
   0  -3  -6 4610.32 211.314   3
   0   3   6 5631.56 160.080   4
   0  -3   7 3759.72 216.435   1
   0   3  -7 4041.20 244.275   5
   0  -3   7 3800.17 185.149   5
   0  -3  -7 3780.78 196.240   3
   0   3   7 3855.30 229.238   3
   0   3  -7 3406.72 145.970   3
   0   3  -8 160.558 33.7572   3
   0   3   8 199.531 61.2470   3
   0   3  -8 213.268 59.8540   5
   0  -3   8 221.346 55.9755   5
   0   3   9 30.2742 29.2511   3
   0   3  -9 34.6485 15.5320   3
   0  -3   9 17.3991 27.5793   5
   0   3  10 361.989 88.3832   3
   0   3 -10 255.287 44.0305   3
   0  -3  10 372.882 71.4352   5
   0   3  11 140.431 69.7937   3
   0   3 -11 111.969 33.6329   3
   0  -3  11 81.5878 45.9656   5
   0  -3  12 8116.39 361.338   5
   0   3  12 8332.21 437.921   3
   0   3  13 192.202 75.1590   3
   0  -3  13 287.246 71.9359   5
   0   3  14 350.163 96.2457   3
   0  -3  14 321.298 78.9025   5
   0   3  15 26.6849 38.0266   3
   0  -3  15 50.2348 43.3647   5
   0  -3  16 901.533 133.553   5
   0   4   0 133623. 1815.46   1
   0  -4   0 131768. 1754.17   1
   0   4   0 139505. 1779.56   5
   0  -4   0 137316. 1717.18   4
   0   4  -1 28.5989 26.0878   3
   0  -4   1 107.345 31.0449   1
   0   4  -1 21.1264 37.9904   1
   0   4   1 106.775 34.0929   1
   0   4  -1 286.113 55.4167   5
   0   4   1 348.144 53.7443   5
   0  -4  -1 60.3964 18.3491   4
   0   4   2 14769.0 316.476   1
   0   4   2 16158.1 354.420   5
   0  -4   2 15519.6 348.104   5
   0   4  -2 14984.1 373.974   5
   0  -4  -2 15028.2 301.133   4
   0   4   3 1352.64 74.8413   1
   0  -4   3 1375.73 108.051   1
   0   4   3 1478.15 98.2676   5
   0  -4   3 1464.22 94.3052   5
   0   4  -3 1276.53 105.322   5
   0   4   3 1357.88 116.216   3
   0   4   4 69.0338 27.8585   3
   0  -4   4 141.122 40.9511   1
   0   4   4 150.736 25.2946   1
   0  -4   4 221.392 42.8923   5
   0   4  -4 115.871 39.1349   5
   0   4   4 148.787 23.4284   4
   0   4   4 99.4290 28.3889   5
   0   4   5 37.9685 35.8028   3
   0  -4   5 44.7384 29.8498   1
   0  -4  -5 35.7751 6.90152   2
   0   4   5 39.6068 13.0191   1
   0   4  -5 25.3880 23.9669   5
   0  -4   5 75.5725 28.1676   5
   0   4   5 56.5394 25.5364   5
   0   4   5 38.7211 11.5495   4
   0   4  -6 159.200 32.1142   3
   0   4   6 183.825 56.7722   3
   0   4   6 194.423 27.6286   1
   0  -4   6 208.116 41.0609   5
   0   4  -6 181.999 53.1734   5
   0   4   6 215.538 25.0791   4
   0   4   7 333.866 75.1968   3
   0   4  -7 231.329 37.6601   3
   0  -4   7 317.762 51.6664   5
   0   4   7 268.024 29.8658   4
   0  -4   8 1582.95 125.597   5
   0   4   8 1687.16 174.213   3
   0   4   8 1167.70 69.5833   4
   0   4  -8 1294.48 92.2049   3
   0   4   9-1.36899 34.9679   3
   0   4  -9-3.75764 14.6599   3
   0  -4   9 35.4062 31.7047   5
   0   4   9 47.5051 16.4232   4
   0  -4  10 6803.64 291.461   5
   0   4 -10 6388.89 219.501   3
   0   4  10 7156.85 393.912   3
   0   4  11 93.7141 61.0645   3
   0  -4  11 6.13163 29.5292   5
   0   4  12 43.3447 34.2942   3
   0  -4  12 2.75049 34.6833   5
   0   4  13 260.422 95.3013   3
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   2   0  -7-11.6781 21.4239   3
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   2   0   5-7.97722 14.4690   3
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   2   0   7-32.4106 28.5462   3
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   2   0   7 7.03563 15.8340   1
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   2   1 -12 3999.83 231.668   3
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   2   1 -10 6460.40 279.883   3
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   2   1  -9 30.6716 20.3635   3
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   2  -1  -9 27.4159 21.7432   3
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   2   1  -8 1329.08 109.687   3
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   2   1  -7 248.984 47.4467   3
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   2   1  -3 3020.87 137.891   5
   2  -1  -3 2919.33 125.500   3
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   2   1  -2 168907. 2098.01   5
   2  -1  -2 167963. 2083.09   3
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   2  -1  -1 5661.52 111.115   2
   2   1  -1 5468.49 136.371   5
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   2  -1  -1 5715.29 141.812   3
   2   1   0 102151. 1344.16   5
  -2   1   0 101932. 1336.42   5
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   2  -1   0 105347. 1352.23   3
  -2   1   0 110847. 1357.42   3
  -2   1   0 97325.4 1355.58   4
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   2   1   1 3012.66 77.9011   5
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   2  -1   3 439.701 45.6404   1
   2   1   3 404.652 35.4086   2
   2   1   3 438.661 30.1096   1
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   2  -1   3 463.514 40.2897   5
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   2  -1   3 423.041 25.7189   3
   2   1   3 438.426 44.2248   3
   2   1   4 15525.3 295.661   2
   2   1   4 16160.6 286.976   1
   2  -1   4 16240.4 350.981   1
   2  -1   4 16721.5 336.946   5
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   2  -1   4 16077.9 275.137   3
   2   1   4 17219.5 354.371   3
   2   1   5 8672.49 211.584   2
   2  -1   5 9146.30 269.232   1
   2   1   5 8660.08 214.139   1
   2  -1   5 8902.60 254.511   5
   2  -1   5 8804.56 206.581   3
   2   1   5 9215.55 265.417   3
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   2  -1   6 114.875 25.9252   3
   2   1   6 154.237 40.2279   3
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   2   1   6 121.552 26.2663   1
   2  -1   6 155.734 35.9945   1
   2   1   6 157.689 28.8589   2
   2  -1   6 114.064 30.8026   5
   2   1   7 429.486 65.4756   3
   2   1   7 436.479 49.5833   2
   2  -1   7 510.076 69.4121   1
   2   1   7 404.436 50.1754   1
   2  -1   7 408.288 61.6057   5
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   2  -1   7 411.191 51.3445   3
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   3   0   7 5.16750 17.2456   1
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   3   2  11 5.20272 36.2024   3
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   3   3  -6 12146.6 340.872   3
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   3  -3   6 4494.06 224.370   1
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   3  -3   6 4632.54 174.373   5
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   3   3   8 8.50094 30.7265   3
   3  -3   8 16.1895 18.1361   5
   3   3   8 34.6565 13.1761   1
   3   3   9 34.8379 33.6781   3
   3  -3   9 13.1294 19.8837   5
   3   3   9 38.2340 15.1916   1
   3   3  10 35.0155 40.8811   3
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   3   3  10 43.5310 19.8272   1
   3   3  11 393.823 92.9891   3
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   3   3  12 83.5421 43.8673   3
   3  -3  12 75.0941 34.7783   5
   3   3  13 365.849 93.0448   3
   3  -3  13 257.679 60.7947   5
   3  -3  14 1276.40 136.430   5
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   3   4 -11 75.6348 33.4818   3
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   3   4  -9 3516.02 201.847   3
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   3   4  -8 400.760 66.3599   3
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   3   4  -5 1687.02 152.008   5
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   3   4  -4 1372.67 126.782   5
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   3  -4  -4 1293.55 105.738   3
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   4   0  -7-5.21644 20.0792   3
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   4   0   2 41234.8 580.210   1
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   4   0   2 40553.9 551.962   4
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   4   0   3 2.83943 11.0889   2
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   4   0   4 21296.9 376.634   3
   4   0   4 20875.3 367.072   4
   4   0   5-15.3966 18.3630   1
   4   0   5 10.5049 13.1140   2
   4   0   5-9.34837 17.8411   3
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   4   0   6 18323.0 419.940   2
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   4  -3   5 3542.36 189.681   1
   4   3   5 3095.65 140.983   5
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   4   3   6 11212.2 305.087   5
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   4   3   7-24.7261 38.1801   3
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   4   3   8 131.284 16.0903   1
   4  -3   8 102.181 30.5411   5
   4   3   8 99.7256 13.8666   4
   4   3   9 317.149 73.3993   3
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   6  -2   5 707.187 79.4301   1
   6   2   5 682.660 55.3344   5
   6  -2   5 746.715 49.1117   5
   6   2   5 786.157 87.2857   3
   6  -2   5 809.021 77.8898   4
   6   2   5 701.096 41.7704   4
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   6  -2   7 3139.26 128.664   5
   6   2   7 3278.86 198.963   3
   6  -2   7 3029.91 167.035   4
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   7   0   4 40.2676 8.73441   5
   7   0   4 69.2466 19.9715   4
   7   0   5-5.06716 16.1243   3
   7   0   5-3.15805 12.0198   2
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   7   0   6 4896.49 195.610   1
   7   0   6 4495.60 163.190   5
   7   0   6 4730.34 187.879   3
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   7   0   7 190.718 43.4561   3
   7   0   7 197.357 42.2164   1
   7   0   7 224.641 54.4199   2
   7   0   7 379.713 54.6331   5
   7   0   7 268.030 47.6558   4
   7   0   8 33.3253 25.7142   3
   7   0   8-16.1731 23.4233   1
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   7   1 -10 1172.78 135.639   3
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   7  -1  -9 34.8460 27.2178   3
   7   1  -9 68.3091 33.0830   3
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   7  -1  -8 581.674 88.3826   3
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   7   1  -8 606.985 90.8385   3
   7   1  -7 598.275 82.6383   3
   7  -1  -7 463.683 77.5733   3
   7   1  -6 10966.0 366.674   3
   7  -1  -6 11625.7 386.575   3
   7   1  -5 2439.88 156.526   3
   7  -1  -5 2430.27 161.336   3
   7   1  -4 4375.93 200.939   3
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   7  -1  -4 4396.90 205.912   3
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   7   1  -3 2895.52 158.942   5
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   7  -1  -3 2994.71 159.653   3
   7  -1  -2 123844. 1701.87   3
  -7   1   2 124800. 1666.05   3
  -7  -1   2 124349. 1613.97   5
   7   1  -2 124255. 1690.84   5
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   7  -1  -1 27.0849 20.1771   3
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   7  -1   0 113464. 1486.22   3
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  -7  -1   0 111794. 1550.35   2
  -7   1   0 117787. 1522.63   1
  -7   1   0 111992. 1339.76   5
   7   1   0 108928. 1438.26   5
  -7  -1   0 117217. 1360.57   5
  -7   1   0 109647. 1463.50   4
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   7  -1   1 1435.09 80.9301   3
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   7   1   2 681.240 37.2045   5
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   7  -1   2 713.721 60.0088   4
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   7   1   3 303.639 23.7338   5
   7  -1   3 276.013 39.4277   4
   7   1   3 230.548 29.4744   4
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   7  -1   4 1735.31 114.691   1
   7   1   4 1490.02 113.445   2
   7   1   4 1529.64 60.1687   5
   7  -1   4 1648.54 46.5223   5
   7  -1   4 1629.47 97.5328   4
   7   1   4 1603.03 79.1601   4
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   7   1   5 1305.99 110.482   2
   7  -1   5 1765.92 121.551   1
   7   1   5 1466.16 66.3582   5
   7  -1   5 1568.28 58.1533   5
   7   1   5 1642.33 111.109   3
   7  -1   5 1550.16 99.6207   4
   7  -1   5 1442.74 79.5035   3
   7   1   5 1479.56 77.6877   4
   7  -1   6 1640.27 132.631   2
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   7   1   6 1458.31 118.845   2
   7  -1   6 1649.47 119.202   1
   7   1   6 1585.33 93.3476   1
   7  -1   6 1483.36 71.7091   5
   7   1   6 1555.31 119.006   3
   7  -1   6 1576.59 105.868   4
   7  -1   6 1576.11 93.9778   3
   7   1   6 1487.69 82.4277   4
   7   1   7 5225.84 236.900   2
   7  -1   7 5529.62 232.840   1
   7   1   7 5169.81 189.564   1
   7  -1   7 5225.48 166.054   5
   7  -1   7 5578.15 197.209   3
   7  -1   7 5397.66 212.021   4
   7   1   7 5275.93 170.006   4
   7   1   7 5418.09 239.849   3
   7  -1   8 127.382 28.5716   3
   7   1   8 165.152 47.1516   3
   7   1   8 136.031 32.0939   1
   7  -1   8 173.212 34.0581   5
   7  -1   8 148.279 36.8365   4
   7   1   8 156.902 31.5904   4
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   7  -1   9 1527.38 106.857   5
   7  -1   9 1328.46 112.052   4
   7   1   9 1559.14 98.1376   4
   7  -1   9 1398.59 111.091   3
   7   1   9 1521.94 145.757   3
   7   1  10 2901.24 158.438   1
   7  -1  10 3031.30 162.313   5
   7   1  10 2777.02 205.523   3
   7  -1  10 3162.75 177.558   3
   7  -1  10 3108.22 179.374   4
   7   1  10 2870.21 144.336   4
   7   1  11 91.5231 41.7927   3
   7  -1  11 64.1227 27.5106   5
   7   1  11 48.6717 27.8032   5
   7  -1  11 28.0932 26.1045   4
   7   1  11 51.1686 22.6784   4
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   7  -2  -7 99.1249 35.4790   3
   7   2  -7 178.333 49.7119   3
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   7   2  -6 648.228 85.7628   3
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   7   2  -6 647.610 95.6739   5
   7  -2  -6 674.607 91.2849   3
   7   2  -5 70.1521 29.7778   3
   7  -2  -5 55.0433 25.1956   3
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   7   2  -5 99.5024 43.5734   5
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   7   2  -4 1008.17 105.981   5
   7  -2  -4 1064.34 101.417   3
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   7   2  -3 3535.63 184.016   5
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   7  -2  -3 3480.36 176.908   3
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   7  -2  -2 8779.11 249.256   2
   7   2  -2 9342.02 291.726   5
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   7  -2  -2 9296.50 283.216   3
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   7  -2  -1 9151.30 260.573   2
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   7   2  -1 9263.32 264.111   5
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   7  -2  -1 9055.03 261.945   3
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   7   2   0 428.584 47.2809   5
   7  -2   0 416.391 47.3042   3
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  -7  -2  -1 18675.9 428.129   2
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   7   2   1 17294.2 330.727   5
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  -7   2  -1 18441.0 391.288   4
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   7  -2   1 17234.2 333.297   3
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   7   2   2 359.621 35.2822   5
   7  -2   2 402.234 36.1428   3
  -7  -2  -2 391.118 28.0301   4
  -7  -2  -3 2144.33 128.924   2
   7  -2   3 2082.04 132.989   1
  -7   2  -3 2019.29 137.748   1
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   7  -2   3 1967.10 74.3178   5
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   7   2   3 2014.48 84.6687   5
   7  -2   3 1873.33 67.5903   3
   7  -2   3 2003.60 118.268   4
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   7  -2   4 448.441 68.1037   2
   7  -2   4 412.682 60.2216   1
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   7  -2   4 401.220 32.4418   5
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   7   2   4 448.401 39.7262   5
   7  -2   4 489.632 60.4925   4
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   7  -2   5 2616.27 171.972   2
   7  -2   5 3043.28 173.844   1
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   7   2   5 2513.92 104.003   5
   7  -2   5 2765.60 93.7322   5
   7   2   5 2603.54 159.768   3
   7  -2   5 2563.22 142.102   4
   7   2   5 2593.64 92.6846   4
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   7   2   6 4914.06 162.686   5
   7  -2   6 5352.93 144.058   5
   7   2   6 5322.73 244.686   3
   7  -2   6 5577.55 220.987   4
   7   2   6 5576.56 143.993   4
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   7   2   7 1158.15 80.0999   5
   7  -2   7 1294.97 73.1350   5
   7   2   7 1282.73 124.995   3
   7  -2   7 1458.05 116.413   4
   7   2   7 1228.77 65.8236   4
   7  -2   7 1266.52 51.0266   3
   7  -2   8 832.503 47.8548   3
   7   2   8 739.450 100.137   3
   7  -2   8 845.040 65.1698   5
   7  -2   8 753.372 87.5542   4
   7   2   8 888.816 58.9511   4
   7  -2   9 0.24219 7.85357   3
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   7   2  10 1304.33 80.9925   4
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   7   2  11 13.7357 34.0174   3
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   7  -2  12 481.052 81.8418   4
   7   2  13 239.315 75.6908   3
   7  -2  13 433.605 82.5042   4
   7   2  14 262.633 81.0721   3
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   7   3  -9 129.807 43.7025   3
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   7   3  -8 359.658 70.9065   3
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   7   3  -7 60.9200 30.1499   3
   7  -3  -7 85.0914 40.5445   3
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   7   3  -7 3.92304 31.8616   5
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   7   3  -6 1961.16 148.149   3
   7   3  -6 2001.63 177.362   5
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   7  -3  -6 2066.71 158.306   3
   7   3  -5 648.447 94.6948   5
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  -7   3   5 557.313 83.8813   3
   7  -3  -5 609.934 83.2288   3
   7   3  -4 3085.89 194.986   5
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   7  -3  -4 2946.38 173.338   3
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   7  -3  -3 6374.80 201.223   2
   7   3  -3 7062.01 282.035   5
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   7  -3  -3 6468.23 247.553   3
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   7  -3  -2 12172.2 310.011   2
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   7   3  -2 13392.9 376.583   5
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   7  -3  -2 11992.1 354.517   4
   7  -3  -2 12755.9 339.498   3
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   7   3  -1 12109.0 331.792   5
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   7  -3  -1 11935.7 304.586   3
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   7   3   0 49662.4 795.976   5
  -7   3   0 47399.9 709.946   5
   7  -3   0 47760.8 744.970   3
   7  -3   1 1216.61 103.486   2
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   7   3   1 1111.08 80.8460   5
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   7  -3   1 1212.83 65.6910   3
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   7  -3   2 37.0257 8.91907   3
   7  -3   2 14.9341 17.2038   2
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   7   3   2 26.4681 12.3723   5
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   7  -3   2 20.9014 18.9843   4
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   7  -3   3 229.391 46.9959   1
   7  -3   3 346.328 59.5538   2
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   7  -3   3 342.115 39.4901   5
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   7   3   3 266.875 35.7445   5
   7  -3   3 246.175 45.2682   4
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   7   3   4 186.930 29.4723   5
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   7  -3   4 95.6049 27.7097   4
   7  -3   4 142.474 24.8965   5
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   7   3   5 550.144 79.6684   3
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   7   3   5 445.655 48.4611   5
   7  -3   5 445.609 43.8422   5
  -7   3  -5 420.186 62.2524   5
   7  -3   5 566.776 73.1191   4
   7   3   6 271.440 63.9328   3
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   7   3   6 496.023 53.6248   5
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   7  -3   6 459.852 45.4623   5
   7  -3   6 522.358 72.2932   4
   7   3   7 74.7325 30.1424   3
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   7  -3   7 153.056 28.6404   5
   7  -3   7 90.1385 28.2710   4
   7   3   7 133.250 29.2409   5
   7  -3   8 4.79108 11.1468   5
   7  -3   8 36.3500 31.4042   4
   7   3   8 9.51063 12.8573   5
   7   3   9 363.350 81.0025   3
   7  -3   9 275.613 41.8449   5
   7  -3   9 289.676 62.6089   4
   7  -3  10 1360.00 94.2769   5
   7  -3  10 1563.14 145.613   4
   7   3  10 1473.95 174.324   3
   7   3  11 136.643 59.5042   3
   7  -3  11 126.190 44.9558   4
   7   3  12 219.370 71.6013   3
   7  -3  12 206.160 62.2362   4
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   7   4  -7 1089.08 122.231   3
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   7  -4  -5 59.3407 31.9497   3
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   7  -4  -4-8.11160 13.8827   3
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   7   4  -4 28.1782 27.8996   5
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   7   4  -3 4509.66 238.851   5
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   7  -4  -3 4106.87 194.080   3
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   7   4  -2 2758.36 174.163   5
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   7  -4  -2 2361.06 135.628   3
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   7   4  -1 363.550 60.9261   5
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   7   4   3 805.753 73.0959   5
   7  -4   3 760.665 83.7882   4
   7   4   4 415.004 79.6170   3
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   7  -4   4 519.508 57.9466   5
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   7   4   4 520.120 58.8417   5
   7  -4   4 493.656 71.7593   4
   7   4   5 124.455 47.0341   3
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   7   4   5 66.1630 23.8427   5
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   7  -4   5 87.2088 37.0179   4
   7  -4   5 68.4928 24.7742   5
   7   4   6 370.813 77.5825   3
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   7   4   6 261.827 43.7094   5
   7  -4   6 256.623 54.5053   4
   7  -4   6 262.826 40.5226   5
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   7  -4   7 1432.21 95.8869   5
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   7   4   7 1447.78 153.932   3
   7  -4   7 1374.06 128.328   4
   7   4   8-17.5438 40.5285   3
   7  -4   8 2.52405 15.0509   5
   7  -4   8 24.4490 32.6578   4
   7   4   9 808.607 130.479   3
   7  -4   9 674.809 69.6367   5
   7  -4   9 875.347 108.442   4
   7   4  10 112.888 52.5105   3
   7  -4  10 185.853 52.1045   4
   7   4  11 20.5464 35.1465   3
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   7   4  12 247.368 80.9126   3
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   7  -5  -4 432.014 68.8944   3
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   7  -5  -3 1750.44 126.238   3
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   7  -5  -3 1645.15 141.454   4
   7  -5  -2 2255.06 135.860   2
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   7  -5  -2 2394.10 138.008   3
   7  -5  -2 2501.70 170.996   4
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   7  -5  -1 5710.76 235.895   2
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   7  -5  -1 5994.35 265.226   4
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   7  -5   2 152.419 43.9387   4
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   7  -5   3-6.27875 26.3721   4
   7   5   4 50.5084 44.9804   3
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   7  -5   4 21.9064 25.9833   4
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   7  -5   5 1047.51 93.9416   5
   7   5   5 923.082 127.389   3
   7  -5   5 991.279 110.428   4
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   7   5   6 534.238 99.7688   3
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   7  -5   6 490.803 64.9955   5
   7  -5   6 448.274 77.9602   4
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   7   5   7 5.56204 30.3862   3
   7  -5   7-32.8345 29.9721   4
   7  -5   7-6.79222 18.8061   5
   7   5   8 31.7124 36.4269   3
   7  -5   8 51.7654 37.1529   4
   7  -5   8 40.1655 21.3575   5
   7  -5   9 59.4369 27.2015   5
   7  -5   9 53.3601 34.5421   4
   7   5  10 386.732 109.064   3
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  -7   6   4 37.2989 22.6618   3
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   7  -6  -4 49.6978 18.6195   2
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   7  -6  -3 334.297 51.4616   2
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   7  -6  -3 304.659 63.2808   4
   7  -6  -2 1063.93 98.3922   2
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   8  -2   3 528.895 41.4315   3
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   8   2   3 519.626 42.4619   5
   8  -2   3 467.851 58.8601   4
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   8  -2   4 3381.93 99.1485   3
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   8  -2   4 3586.49 188.894   1
   8  -2   4 3517.00 100.463   5
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   8   6   2 26.6291 41.1638   3
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   8   6   4 31.7462 33.6238   3
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   8   6   6 68.6938 45.4355   3
   8  -6   6 56.9894 35.7203   4
   8   6   7 291.033 92.1988   3
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   9  -1  -6 11649.0 409.913   3
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   9  -1   3 857.167 95.0805   2
   9   1   3 794.999 42.1099   5
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   9   1   3 833.422 68.9165   4
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   9   1   4 3023.94 81.5715   5
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   9   1   4 3136.98 135.878   4
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   9   1   7 26.1112 20.0909   4
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   9   1   8 3148.18 201.076   3
   9  -1   8 3278.32 175.616   4
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   9   1   9 112.990 40.7614   3
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   9   2  -5 550.310 86.7000   5
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   9  -2   6 6849.00 150.263   3
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   9  -2   6 7308.77 149.747   5
   9   2   6 6947.57 179.991   5
   9   2   6 7095.22 297.702   3
   9  -2   6 7611.50 272.926   4
   9   2   6 7061.02 197.420   4
   9  -2   7 5424.79 123.941   3
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   9  -2   7 5852.08 138.320   5
   9   2   7 5833.39 168.025   5
   9  -2   7 5469.00 130.169   3
   9   2   7 6349.54 290.311   3
   9  -2   7 5908.02 248.347   4
   9   2   7 5966.60 181.088   4
   9  -2   8 1592.95 71.4382   5
   9   2   8 1493.93 146.693   3
   9  -2   8 1598.07 131.048   4
   9   2   8 1715.35 94.6017   4
   9   2   9-10.0577 30.8485   3
   9  -2   9 6.24802 23.6242   4
   9   2  10 244.534 70.5518   3
   9  -2  10 237.453 54.4771   4
   9   2  11 62.4483 41.1816   3
   9  -2  11 82.9403 37.5847   4
   9   2  12 397.055 94.2959   3
   9  -2  12 325.725 69.3955   4
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   9   3  -6 2072.65 167.300   3
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   9   3  -6 2014.68 189.940   5
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   9  -3  -6 2176.18 175.664   3
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   9  -3  -5 152.829 44.0102   3
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   9   3  -5 123.205 49.6865   5
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 -18   2   6 54.8259 34.9263   5
 -18  -2   6-4.56797 16.0814   5
 -18   2   5 186.839 56.5755   2
 -18  -2   5 104.447 42.2450   2
 -18  -2   5 158.394 36.0249   5
 -18   2   4-2.24908 30.2654   1
 -18   2   4 7.46196 26.8683   2
 -18  -2   4 54.7204 40.8425   2
 -18  -2   4 5.66358 13.7682   5
 -18   2   3 171.091 61.0252   1
 -18   2   3 199.388 61.1507   2
 -18  -2   3 203.119 65.5242   2
 -18   2   2-5.56402 29.4988   1
 -18   2   2-74.7348 45.6795   2
 -18  -2   2 59.5043 51.8392   2
 -18  -2   1 43.5666 28.9188   1
 -18   2   1 15.0009 27.5603   2
 -18  -2   1 24.4557 36.9820   2
 -18   2   1-14.7988 30.3511   1
 -18  -2   0-6.10702 18.6868   1
 -18   2   0 18.4777 24.3811   1
 -18  -2   0 19.0323 37.9774   2
 -18   2  -1-28.7320 31.1400   1
 -18  -2  -1-36.4694 44.9377   2
 -18  -2  -2 111.835 56.2555   2
 -18   2  -2 263.413 74.6756   1
 -18   2  -3 56.2084 46.1889   1
 -18   2  -4 1344.96 171.669   1
 -18  -3  11-20.2475 42.2091   5
 -18  -3  10 25.1959 22.6114   5
 -18   3   9 23.9434 22.6324   2
 -18  -3   9 91.5825 40.3656   5
 -18   3   8 53.1531 37.6936   2
 -18  -3   8 63.7386 32.5402   5
 -18   3   7 38.8860 35.0459   2
 -18  -3   7 53.5569 27.3407   5
 -18   3   6-26.1145 35.5068   2
 -18  -3   6-14.8077 17.9318   5
 -18   3   5 35.7332 31.2218   2
 -18   3   5 49.4551 50.1876   1
 -18  -3   5 89.3272 58.9512   2
 -18  -3   5 73.7385 29.8825   5
 -18   3   4 28.5950 40.5739   1
 -18   3   4-17.8262 30.5612   2
 -18  -3   4 1.75217 37.4171   2
 -18  -3   4 10.1833 13.8265   5
 -18   3   3 80.8005 39.4893   1
 -18  -3   3 90.4718 48.6081   2
 -18  -3   2 450.157 100.385   2
 -18   3   2 432.772 95.8320   1
 -18   3   1 3.36287 36.8059   1
 -18  -3   1 21.8750 36.9494   2
 -18   3   0 180.462 66.1452   1
 -18  -3   0 204.054 72.0177   2
 -18  -3  -1 271.975 83.9572   2
 -18   3  -1 293.181 82.5277   1
 -18  -4  10-79.9267 39.6503   5
 -18  -4   9 47.3686 34.6359   5
 -18  -4   8-16.6310 22.0198   5
 -18  -4   7-1.15952 14.3696   5
 -18  -4   6 29.6432 22.0094   5
 -18  -4   5-16.4784 21.7425   5
 -18  -5   8 100.879 41.8057   5
 -18  -5   7 2.15389 18.9202   5
 -18  -5   6-80.8173 34.7016   5
 -18  -5   5 40.4053 29.7991   5
 -19   0  13-93.9474 52.7571   2
 -19   0  13-75.2204 52.6966   5
 -19   0  12-66.9965 51.0757   2
 -19   0  12 16.4697 32.1300   5
 -19   0  11-34.5492 31.9174   2
 -19   0  11 1.31165 30.8871   5
 -19   0  10 23.4035 38.9201   2
 -19   0  10 25.6060 32.8927   5
 -19   0   9-25.9435 40.2462   2
 -19   0   9-8.92573 33.0529   5
 -19   0   8 326.358 81.4907   2
 -19   0   8 206.428 62.2393   5
 -19   0   7-20.6307 31.0984   2
 -19   0   7 34.2795 30.4889   5
 -19   0   6 367.570 87.9283   2
 -19   0   5 16.7953 38.3605   2
 -19   0   4 394.204 91.6902   2
 -19   0   3-33.8819 40.0070   2
 -19   0   2 3.69117 34.0866   2
 -19   0   2 3.49536 29.3584   1
 -19   0   1 19.5261 24.3556   1
 -19   0   1-3.32036 34.5184   2
 -19   0   0 968.069 144.077   2
 -19   0   0 656.718 100.104   1
 -19   0  -1-64.0563 37.5747   1
 -19   0  -1 9.76627 40.9079   2
 -19   0  -2 89.8726 46.0442   1
 -19   0  -3 41.6038 36.3204   1
 -19   1  13 36.9024 33.8346   5
 -19   1  12 100.473 45.5858   2
 -19   1  12 94.2713 55.2621   5
 -19  -1  12 112.270 54.7968   5
 -19   1  11 68.0476 43.1552   2
 -19   1  11-19.2667 33.5233   5
 -19  -1  11 14.5817 26.1119   5
 -19  -1  10 264.320 78.2524   2
 -19   1  10 412.617 88.9218   2
 -19  -1  10 328.608 82.3858   5
 -19   1  10 352.791 91.5836   5
 -19   1   9 22.2280 33.7739   2
 -19  -1   9 21.5078 29.0209   2
 -19  -1   9 65.7603 40.0777   5
 -19   1   9 14.1175 27.0269   5
 -19   1   8 24.1836 37.2215   2
 -19  -1   8-11.9507 40.4060   2
 -19  -1   8 66.8547 37.1398   5
 -19   1   8 85.9314 43.8692   5
 -19   1   7-42.5975 43.4219   2
 -19  -1   7-5.59847 38.4674   2
 -19  -1   7 77.6788 35.0103   5
 -19   1   7 12.9944 22.2629   5
 -19   1   6-22.7511 36.5623   2
 -19  -1   6 17.9938 26.1475   2
 -19  -1   6-11.8178 16.6550   5
 -19   1   5 19.7685 34.4070   2
 -19  -1   5 67.3136 38.5456   2
 -19   1   4 247.000 74.7788   2
 -19  -1   4 247.685 77.3482   2
 -19   1   3 131.473 55.2758   1
 -19   1   3 88.1620 51.6611   2
 -19  -1   3 113.990 60.9894   2
 -19  -1   2 8.87231 25.8115   1
 -19   1   2 5.74296 30.6852   2
 -19  -1   2-12.8317 37.0030   2
 -19   1   2 33.7953 32.2575   1
 -19   1   1 9.04034 37.2855   1
 -19  -1   1 109.640 58.4052   2
 -19  -1   1 22.3668 26.7785   1
 -19   1   0 567.330 115.967   2
 -19   1   0 611.035 106.240   1
 -19  -1   0 587.777 116.143   2
 -19  -1   0 567.421 89.7538   1
 -19   1  -1 42.6952 35.5543   1
 -19  -1  -1 49.0969 36.7706   1
 -19   1  -2 677.663 114.579   1
 -19   1  -3 30.9120 38.0616   1
 -19   1  -4 110.321 59.0156   1
 -19  -2  12 13.4866 29.8990   5
 -19   2  12 23.6096 45.2729   5
 -19  -2  11 109.421 48.7666   5
 -19   2  11 2.01828 27.1074   5
 -19   2  10 72.8914 39.9605   2
 -19  -2  10 8.21443 25.0078   5
 -19   2  10 35.4547 41.4511   5
 -19   2   9 1.74172 22.1343   2
 -19   2   9 19.1161 43.0581   5
 -19  -2   9-42.0251 34.5022   5
 -19  -2   8 101.021 55.3966   2
 -19   2   8 88.7578 45.4187   2
 -19   2   8 104.043 49.7415   5
 -19  -2   8 134.066 44.3583   5
 -19   2   7-20.5090 34.3802   2
 -19  -2   7 12.0138 45.4031   2
 -19  -2   7-12.5961 18.8412   5
 -19   2   6-34.5850 39.6463   2
 -19  -2   6 43.3575 36.1782   2
 -19  -2   6-6.10964 13.9120   5
 -19   2   5-31.1038 39.1393   2
 -19  -2   5 84.2882 53.2403   2
 -19   2   4 49.3373 46.0559   1
 -19   2   4 1.20338 28.0118   2
 -19  -2   4-5.21137 52.7652   2
 -19   2   3 69.9134 51.1089   2
 -19  -2   3 46.4547 46.9261   2
 -19   2   3 44.4177 46.0327   1
 -19   2   2-17.2537 35.9924   1
 -19   2   2-11.6551 35.0227   2
 -19  -2   2-35.1025 36.1308   2
 -19   2   1-15.8616 38.4938   1
 -19  -2   1 56.7404 48.2671   2
 -19  -2   1-3.74700 25.0275   1
 -19   2   0 339.975 85.9547   1
 -19   2  -1 34.6489 42.4729   1
 -19   2  -2 193.010 66.2238   1
 -19  -3  11-35.2150 36.7577   5
 -19  -3  10-57.8725 35.8952   5
 -19  -3   9-22.9731 25.8079   5
 -19   3   8 79.9466 43.6592   2
 -19  -3   8 155.166 47.6470   5
 -19   3   7 1.25073 25.7947   2
 -19  -3   7 11.0059 17.6609   5
 -19   3   6-32.6604 42.0636   2
 -19   3   5-68.5873 45.8725   2
 -19   3   5 65.7950 44.4019   1
 -19   3   4 175.135 64.6115   1
 -19   3   3 104.472 63.8061   1
 -19  -4   9 37.3886 29.0909   5
 -19  -4   8 52.3377 33.9156   5
 -19  -4   7 21.4711 23.8222   5
 -20   0  12 176.897 66.5185   2
 -20   0  12 192.282 73.4540   5
 -20   0  11 45.9759 40.1494   2
 -20   0  11-74.1460 47.1048   5
 -20   0  10 141.254 61.4979   2
 -20   0  10 79.5517 47.3769   5
 -20   0   9 23.6351 40.8314   2
 -20   0   9 12.3681 30.0151   5
 -20   0   8 67.8539 47.4291   2
 -20   0   7 29.3720 35.2910   2
 -20   0   6 580.311 115.096   2
 -20   0   5 42.1182 55.4330   2
 -20   0   4 83.9337 51.9140   2
 -20   0   3-53.3596 46.5407   1
 -20   0   3-34.0628 42.5711   2
 -20   0   2 118.450 58.3184   2
 -20   0   2 77.4187 38.7265   1
 -20   0   1 1.06055 27.5573   1
 -20   0   0 1250.15 148.513   1
 -20   0  -1 38.2539 33.1328   1
 -20   0  -2 216.775 69.8790   1
 -20   1  12 49.0280 46.5060   2
 -20   1  12-53.9447 43.5132   5
 -20  -1  12 39.4348 37.1876   5
 -20   1  11 36.6609 40.5355   2
 -20  -1  11-1.67265 31.0034   5
 -20   1  11-18.6662 30.8730   5
 -20   1  10 92.1027 54.5820   2
 -20  -1  10 44.5302 42.0991   5
 -20   1  10-50.7537 41.9180   5
 -20   1   9 16.5444 25.7828   2
 -20  -1   9-39.6860 40.0867   2
 -20  -1   9 10.9651 36.8749   5
 -20   1   8 161.682 63.5929   2
 -20  -1   8 85.1460 42.9713   2
 -20   1   7 65.6855 48.1523   2
 -20  -1   7 50.7678 43.4307   2
 -20   1   6 35.9527 34.9152   2
 -20  -1   6-15.3537 34.9305   2
 -20   1   5 21.1536 31.7144   2
 -20  -1   5 55.8031 50.8574   2
 -20   1   4 27.2482 26.5525   1
 -20   1   4 26.2030 36.5360   2
 -20  -1   4 73.2270 51.9949   2
 -20   1   3 0.15219 30.4654   1
 -20   1   3-13.0849 37.2405   2
 -20  -1   3 21.5557 45.8111   2
 -20   1   2 23.7363 39.2863   1
 -20   1   2 27.6369 37.6247   2
 -20  -1   2 75.7103 34.3311   1
 -20  -1   1-12.2539 22.0245   1
 -20   1   1 38.7498 35.4549   1
 -20   1   0 49.7775 42.0950   1
 -20  -1   0 21.5790 29.6983   1
 -20   1  -1 6.46846 31.4105   1
 -20   1  -2 467.161 98.4561   1
 -20   1  -3 105.196 56.4658   1
 -20   2  12 29.5847 40.5569   5
 -20  -2  11 171.426 61.0828   5
 -20   2  11-34.5090 39.8012   5
 -20   2  10 127.815 58.2565   2
 -20  -2  10 80.6854 43.3298   5
 -20   2   9 20.2276 35.2733   2
 -20  -2   9-31.2067 27.3046   5
 -20   2   8-5.19786 30.0096   2
 -20   2   7 21.1619 29.0542   2
 -20   2   6 138.113 57.2846   2
 -20   2   5 36.3863 40.0576   2
 -20   2   5 31.6792 44.0750   1
 -20   2   4 37.3837 38.1796   1
 -20   2   4 128.970 60.1211   2
 -20   2   3 39.9069 46.7345   2
 -20   2   3-4.51097 30.8958   1
 -20  -2   2 420.712 82.1294   1
 -20   2   2 405.413 94.7511   1
 -20  -3  10 49.4502 30.6667   5
 -20  -3   9-18.7692 18.8363   5
 -20   3   8 11.1358 29.0737   2
 -20   3   7-19.5546 33.0297   2
 -20   3   6-51.5561 50.5014   2
 -20   3   5 78.0066 48.6569   2
 -21   0   3 5.26725 30.9781   1
 -21   0   2 5.15436 30.9675   1
 -21   0   1-25.0700 35.2914   1
 -21   0   0 219.451 66.9744   1
 -21   0  -1-52.3404 41.1419   1
 -21   1  10 35.6401 36.7051   2
 -21   1   9 59.7371 47.2174   2
 -21   1   8 144.105 57.3299   2
 -21   1   7-18.7189 35.5933   2
 -21   1   6 390.211 99.1257   2
 -21   1   4 15.5071 35.3279   1
 -21  -1   3-50.5166 40.0778   1
 -21   1   3-77.7270 59.2335   1
 -21   1   2-73.1492 46.5452   1
 -21  -1   2-48.0274 45.2886   1
 -21   1   1-32.8882 38.8358   1
 -21  -1   1-43.5192 35.7750   1
 -21   2   9-68.7044 44.5742   2
 -21   2   8-42.1595 37.7959   2
 -21   2   7 53.2789 46.5812   2
 -21   2   6-10.7371 33.6800   2
 -21   3   7-79.4529 47.5054   2
 -22  -1   3 11.5206 33.7547   1
   0   0   0    0.00    0.00   0
;
_shelx_hkl_checksum              8494
_shelx_res_file
;
TITL bmk2353 in P2(1)/c
    bmk2353.res
    created by SHELXL-2019/1 at 09:59:59 on 28-Jul-2024
CELL  0.71073  16.2304   6.5804  13.2222   90.000  107.156   90.000
ZERR     4.00   0.0009   0.0003   0.0007    0.000    0.006    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  52 68 12 12
MERG   2
FMAP   2
PLAN   5
SIZE     0.160   0.160   0.530
ACTA 54
CONF
HTAB N2 N1
EQIV $1 x, -y+3/2, z-1/2
HTAB C13 O1_$1
BOND   $H
TEMP 20
MPLA C11 N3 O2 O3
MPLA C8 > C13
MPLA C8 N2 C7 O1
LIST   4
L.S.   4
DFIX 0.91 0.01 N2 H2
WGHT    0.063200    0.563000
FVAR       5.23240
O1    4    0.340828    0.760890    0.556022    11.00000    0.07734    0.09295 =
         0.03572    0.00133    0.00349   -0.00176
O2    4    0.751149    0.707583    0.491348    11.00000    0.05739    0.09657 =
         0.09382    0.00621   -0.00408   -0.00266
O3    4    0.711897    0.689665    0.320981    11.00000    0.07475    0.15471 =
         0.09762    0.00162    0.03240    0.00099
N1    3    0.177498    0.780868    0.302350    11.00000    0.05046    0.06338 =
         0.03690   -0.00334    0.00775    0.00291
N2    3    0.347535    0.776749    0.386081    11.00000    0.05356    0.06735 =
         0.03434   -0.00001    0.00082    0.00032
H2    2    0.311344    0.793762    0.319853    11.00000   -1.50000
N3    3    0.695670    0.707292    0.404833    11.00000    0.06104    0.07010 =
         0.07980    0.00253    0.01081   -0.00344
C1    1    0.152232    0.574507    0.269457    11.00000    0.07312    0.06211 =
         0.04943    0.00511    0.00790   -0.00041
AFIX  23
H1A   2    0.103397    0.535977    0.293408    11.00000   -1.20000
H1B   2    0.199494    0.482909    0.301768    11.00000   -1.20000
AFIX   0
C2    1    0.128198    0.554996    0.150263    11.00000    0.09347    0.06709 =
         0.05068   -0.00923    0.00532   -0.00337
AFIX  23
H2A   2    0.178609    0.580913    0.127050    11.00000   -1.20000
H2B   2    0.108885    0.417421    0.129819    11.00000   -1.20000
AFIX   0
C3    1    0.057488    0.703070    0.096595    11.00000    0.05998    0.09344 =
         0.04772    0.00268    0.00264   -0.01077
AFIX  23
H3A   2    0.047410    0.698021    0.020587    11.00000   -1.20000
H3B   2    0.004423    0.665403    0.111393    11.00000   -1.20000
AFIX   0
C4    1    0.082909    0.914483    0.135990    11.00000    0.07685    0.07637 =
         0.05624    0.01332    0.00669    0.01263
AFIX  23
H4A   2    0.034863    1.005917    0.106948    11.00000   -1.20000
H4B   2    0.130725    0.959234    0.111583    11.00000   -1.20000
AFIX   0
C5    1    0.108814    0.924201    0.255224    11.00000    0.07839    0.06841 =
         0.05965   -0.00088    0.01218    0.01685
AFIX  23
H5A   2    0.128024    1.060726    0.278232    11.00000   -1.20000
H5B   2    0.059199    0.893836    0.279295    11.00000   -1.20000
AFIX   0
C6    1    0.209498    0.798712    0.417147    11.00000    0.06716    0.08200 =
         0.03966   -0.00776    0.01321    0.00383
AFIX  23
H6A   2    0.181932    0.695836    0.448581    11.00000   -1.20000
H6B   2    0.193088    0.930527    0.437812    11.00000   -1.20000
AFIX   0
C7    1    0.306091    0.775480    0.461031    11.00000    0.06523    0.05468 =
         0.03644   -0.00302    0.00672   -0.00215
C8    1    0.435262    0.759277    0.395978    11.00000    0.05504    0.04277 =
         0.03907   -0.00077    0.00119   -0.00231
C9    1    0.499235    0.752541    0.493287    11.00000    0.06010    0.06171 =
         0.03801    0.00019   -0.00009   -0.00294
AFIX  43
H9    2    0.484448    0.759105    0.556019    11.00000   -1.20000
AFIX   0
C10   1    0.584354    0.736121    0.495816    11.00000    0.05970    0.05613 =
         0.04915    0.00146   -0.00575   -0.00298
AFIX  43
H10   2    0.627409    0.731472    0.560310    11.00000   -1.20000
AFIX   0
C11   1    0.605348    0.726670    0.403037    11.00000    0.05566    0.04598 =
         0.05904    0.00203    0.00520   -0.00272
C12   1    0.543065    0.733275    0.306455    11.00000    0.06820    0.07485 =
         0.04707    0.00118    0.01052   -0.00110
AFIX  43
H12   2    0.558375    0.726652    0.244073    11.00000   -1.20000
AFIX   0
C13   1    0.458403    0.749694    0.303351    11.00000    0.05892    0.07072 =
         0.03829   -0.00013    0.00104    0.00040
AFIX  43
H13   2    0.415929    0.754475    0.238376    11.00000   -1.20000
AFIX   0
HKLF 4
REM  bmk2353 in P2(1)/c
REM wR2 = 0.1799, GooF = S = 1.058, Restrained GooF = 1.057 for all data
REM R1 = 0.0585 for 2275 Fo > 4sig(Fo) and 0.0833 for all 3351 data
REM 175 parameters refined using 1 restraints
END
WGHT      0.0632      0.5629
REM Highest difference peak  0.141,  deepest hole -0.213,  1-sigma level  0.040
Q1    1   0.1390  0.9054  0.1335  11.00000  0.05    0.14
Q2    1   0.1064  0.5941  0.2860  11.00000  0.05    0.14
Q3    1   0.0770  0.5817  0.1434  11.00000  0.05    0.14
Q4    1   0.2277  0.9938  0.4377  11.00000  0.05    0.14
Q5    1   0.3969  0.7701  0.5788  11.00000  0.05    0.13
;
_shelx_res_checksum              96426
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
O O1 0.34083(11) 0.7609(2) 0.55602(11) 0.0715(5) Uani d 1 . .
O O2 0.75115(11) 0.7076(3) 0.49135(16) 0.0883(6) Uani d 1 . .
O O3 0.71190(13) 0.6897(4) 0.32098(19) 0.1075(7) Uani d 1 . .
N N1 0.17750(10) 0.7809(2) 0.30235(12) 0.0514(4) Uani d 1 . .
N N2 0.34754(11) 0.7767(3) 0.38608(12) 0.0544(4) Uani d 1 . .
H H2 0.3113(14) 0.794(4) 0.3199(11) 0.082 Uiso d 1 . .
N N3 0.69567(13) 0.7073(3) 0.40483(19) 0.0725(6) Uani d 1 . .
C C1 0.15223(15) 0.5745(3) 0.26946(15) 0.0637(6) Uani d 1 . .
H H1A 0.103397 0.535977 0.293408 0.076 Uiso calc 1 . .
H H1B 0.199494 0.482909 0.301768 0.076 Uiso calc 1 . .
C C2 0.12820(17) 0.5550(4) 0.15026(17) 0.0738(7) Uani d 1 . .
H H2A 0.178609 0.580913 0.127050 0.089 Uiso calc 1 . .
H H2B 0.108885 0.417421 0.129819 0.089 Uiso calc 1 . .
C C3 0.05749(15) 0.7031(4) 0.09660(17) 0.0699(6) Uani d 1 . .
H H3A 0.047410 0.698021 0.020587 0.084 Uiso calc 1 . .
H H3B 0.004423 0.665403 0.111393 0.084 Uiso calc 1 . .
C C4 0.08291(16) 0.9145(4) 0.13599(17) 0.0726(7) Uani d 1 . .
H H4A 0.034863 1.005917 0.106948 0.087 Uiso calc 1 . .
H H4B 0.130725 0.959234 0.111583 0.087 Uiso calc 1 . .
C C5 0.10881(16) 0.9242(4) 0.25522(17) 0.0706(6) Uani d 1 . .
H H5A 0.128024 1.060726 0.278232 0.085 Uiso calc 1 . .
H H5B 0.059199 0.893836 0.279295 0.085 Uiso calc 1 . .
C C6 0.20950(14) 0.7987(4) 0.41715(15) 0.0635(6) Uani d 1 . .
H H6A 0.181932 0.695836 0.448581 0.076 Uiso calc 1 . .
H H6B 0.193088 0.930527 0.437812 0.076 Uiso calc 1 . .
C C7 0.30609(14) 0.7755(3) 0.46103(14) 0.0539(5) Uani d 1 . .
C C8 0.43526(12) 0.7593(3) 0.39598(14) 0.0484(4) Uani d 1 . .
C C9 0.49923(14) 0.7525(3) 0.49329(16) 0.0564(5) Uani d 1 . .
H H9 0.484448 0.759105 0.556019 0.068 Uiso calc 1 . .
C C10 0.58435(14) 0.7361(3) 0.49582(17) 0.0597(5) Uani d 1 . .
H H10 0.627409 0.731472 0.560310 0.072 Uiso calc 1 . .
C C11 0.60535(13) 0.7267(3) 0.40304(17) 0.0561(5) Uani d 1 . .
C C12 0.54306(15) 0.7333(3) 0.30645(17) 0.0648(6) Uani d 1 . .
H H12 0.558375 0.726652 0.244073 0.078 Uiso calc 1 . .
C C13 0.45840(14) 0.7497(3) 0.30335(15) 0.0588(5) Uani d 1 . .
H H13 0.415929 0.754475 0.238376 0.071 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 0.0773(10) 0.0929(12) 0.0357(7) -0.0018(8) 0.0035(7) 0.0013(7)
O2 0.0574(9) 0.0966(13) 0.0938(14) -0.0027(8) -0.0041(9) 0.0062(10)
O3 0.0747(12) 0.155(2) 0.0976(16) 0.0010(12) 0.0324(11) 0.0016(14)
N1 0.0505(8) 0.0634(10) 0.0369(8) 0.0029(7) 0.0078(6) -0.0033(7)
N2 0.0536(9) 0.0673(10) 0.0343(8) 0.0003(8) 0.0008(7) 0.0000(7)
N3 0.0610(11) 0.0701(12) 0.0798(14) -0.0034(9) 0.0108(10) 0.0025(10)
C1 0.0731(14) 0.0621(13) 0.0494(11) -0.0004(10) 0.0079(10) 0.0051(9)
C2 0.0935(17) 0.0671(14) 0.0507(12) -0.0034(12) 0.0053(11) -0.0092(10)
C3 0.0600(12) 0.0934(17) 0.0477(11) -0.0108(12) 0.0026(9) 0.0027(11)
C4 0.0769(15) 0.0764(15) 0.0562(12) 0.0126(12) 0.0067(11) 0.0133(11)
C5 0.0784(15) 0.0684(14) 0.0596(13) 0.0169(11) 0.0122(11) -0.0009(11)
C6 0.0672(13) 0.0820(15) 0.0397(10) 0.0038(11) 0.0132(9) -0.0078(10)
C7 0.0652(12) 0.0547(11) 0.0364(9) -0.0022(9) 0.0067(8) -0.0030(8)
C8 0.0550(11) 0.0428(9) 0.0391(9) -0.0023(8) 0.0012(8) -0.0008(7)
C9 0.0601(11) 0.0617(12) 0.0380(9) -0.0029(9) -0.0001(8) 0.0002(8)
C10 0.0597(12) 0.0561(11) 0.0491(11) -0.0030(9) -0.0058(9) 0.0015(9)
C11 0.0557(11) 0.0460(10) 0.0590(12) -0.0027(8) 0.0052(9) 0.0020(8)
C12 0.0682(14) 0.0749(14) 0.0471(11) -0.0011(11) 0.0105(10) 0.0012(10)
C13 0.0589(12) 0.0707(13) 0.0383(9) 0.0004(9) 0.0010(8) -0.0001(9)
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 C5 . . 111.50(17) ?
C1 N1 C6 . . 111.77(17) ?
C5 N1 C6 . . 112.78(16) ?
C7 N2 C8 . . 130.18(16) ?
C7 N2 H2 . . 112.8(17) ?
C8 N2 H2 . . 117.0(17) ?
O3 N3 O2 . . 123.5(2) ?
O3 N3 C11 . . 118.5(2) ?
O2 N3 C11 . . 118.0(2) ?
N1 C1 C2 . . 110.83(17) ?
N1 C1 H1A . . 109.5 ?
C2 C1 H1A . . 109.5 ?
N1 C1 H1B . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 108.1 ?
C3 C2 C1 . . 111.1(2) ?
C3 C2 H2A . . 109.4 ?
C1 C2 H2A . . 109.4 ?
C3 C2 H2B . . 109.4 ?
C1 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
C4 C3 C2 . . 109.97(18) ?
C4 C3 H3A . . 109.7 ?
C2 C3 H3A . . 109.7 ?
C4 C3 H3B . . 109.7 ?
C2 C3 H3B . . 109.7 ?
H3A C3 H3B . . 108.2 ?
C3 C4 C5 . . 111.44(19) ?
C3 C4 H4A . . 109.3 ?
C5 C4 H4A . . 109.3 ?
C3 C4 H4B . . 109.3 ?
C5 C4 H4B . . 109.3 ?
H4A C4 H4B . . 108.0 ?
N1 C5 C4 . . 111.27(18) ?
N1 C5 H5A . . 109.4 ?
C4 C5 H5A . . 109.4 ?
N1 C5 H5B . . 109.4 ?
C4 C5 H5B . . 109.4 ?
H5A C5 H5B . . 108.0 ?
N1 C6 C7 . . 113.75(17) ?
N1 C6 H6A . . 108.8 ?
C7 C6 H6A . . 108.8 ?
N1 C6 H6B . . 108.8 ?
C7 C6 H6B . . 108.8 ?
H6A C6 H6B . . 107.7 ?
O1 C7 N2 . . 125.2(2) ?
O1 C7 C6 . . 121.1(2) ?
N2 C7 C6 . . 113.72(16) ?
C13 C8 C9 . . 119.5(2) ?
C13 C8 N2 . . 117.15(16) ?
C9 C8 N2 . . 123.38(19) ?
C10 C9 C8 . . 119.6(2) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
C11 C10 C9 . . 119.71(18) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C10 C11 C12 . . 121.4(2) ?
C10 C11 N3 . . 120.15(19) ?
C12 C11 N3 . . 118.4(2) ?
C13 C12 C11 . . 119.2(2) ?
C13 C12 H12 . . 120.4 ?
C11 C12 H12 . . 120.4 ?
C12 C13 C8 . . 120.65(18) ?
C12 C13 H13 . . 119.7 ?
C8 C13 H13 . . 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 . 1.219(2) ?
O2 N3 . 1.230(3) ?
O3 N3 . 1.218(3) ?
N1 C1 . 1.448(3) ?
N1 C5 . 1.453(3) ?
N1 C6 . 1.457(2) ?
N2 C7 . 1.352(3) ?
N2 C8 . 1.396(3) ?
N2 H2 . 0.906(10) ?
N3 C11 . 1.465(3) ?
C1 C2 . 1.513(3) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.513(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.500(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.508(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.510(3) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C8 C13 . 1.384(3) ?
C8 C9 . 1.395(2) ?
C9 C10 . 1.376(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.368(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.376(3) ?
C12 C13 . 1.367(3) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
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 . 0.906(10) 2.12(2) 2.653(2) 117(2) yes
C13 H13 O1 4_575 0.93 2.36 3.265(2) 164 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
C5 N1 C1 C2 . . . . 58.7(2) ?
C6 N1 C1 C2 . . . . -174.01(19) ?
N1 C1 C2 C3 . . . . -56.4(3) ?
C1 C2 C3 C4 . . . . 53.3(3) ?
C2 C3 C4 C5 . . . . -53.0(3) ?
C1 N1 C5 C4 . . . . -58.5(3) ?
C6 N1 C5 C4 . . . . 174.8(2) ?
C3 C4 C5 N1 . . . . 55.8(3) ?
C1 N1 C6 C7 . . . . 92.8(2) ?
C5 N1 C6 C7 . . . . -140.7(2) ?
C8 N2 C7 O1 . . . . 1.2(3) ?
C8 N2 C7 C6 . . . . 179.99(19) ?
N1 C6 C7 O1 . . . . -170.56(18) ?
N1 C6 C7 N2 . . . . 10.6(3) ?
C7 N2 C8 C13 . . . . 175.02(19) ?
C7 N2 C8 C9 . . . . -5.4(3) ?
C13 C8 C9 C10 . . . . -0.1(3) ?
N2 C8 C9 C10 . . . . -179.68(18) ?
C8 C9 C10 C11 . . . . 0.0(3) ?
C9 C10 C11 C12 . . . . 0.0(3) ?
C9 C10 C11 N3 . . . . -179.44(18) ?
O3 N3 C11 C10 . . . . 176.6(2) ?
O2 N3 C11 C10 . . . . -2.7(3) ?
O3 N3 C11 C12 . . . . -2.9(3) ?
O2 N3 C11 C12 . . . . 177.9(2) ?
C10 C11 C12 C13 . . . . 0.0(3) ?
N3 C11 C12 C13 . . . . 179.48(19) ?
C11 C12 C13 C8 . . . . -0.1(3) ?
C9 C8 C13 C12 . . . . 0.2(3) ?
N2 C8 C13 C12 . . . . 179.75(19) ?