#------------------------------------------------------------------------------
#$Date: 2024-10-31 05:00:46 +0200 (Thu, 31 Oct 2024) $
#$Revision: 295690 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312683.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_2312683
loop_
_publ_author_name
'Xu, Ruyi'
'Fellowes, Thomas'
'White, Jonathan M.'
_publ_section_title
;
 High-resolution structural study on pyridin-3-yl ebselen and its
 N-methylated tosylate and iodide derivatives.
;
_journal_coeditor_code           QZ3002
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              43
_journal_page_last               51
_journal_paper_doi               10.1107/S2053229623000062
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C13 H11 N2 O Se +, I -'
_chemical_formula_moiety         'C13 H11 N2 O Se +, I -'
_chemical_formula_sum            'C13 H11 I N2 O Se'
_chemical_formula_weight         417.10
_chemical_name_systematic
;
1-Methyl-3-(3-oxo-2,3-dihydro-1,2-benzoselenazol-2-yl)pyridin-1-ium iodide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                84.6180(10)
_cell_angle_beta                 82.2430(10)
_cell_angle_gamma                77.7560(10)
_cell_formula_units_Z            2
_cell_length_a                   7.09260(10)
_cell_length_b                   8.13290(10)
_cell_length_c                   11.83760(10)
_cell_measurement_reflns_used    41098
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      51.0590
_cell_measurement_theta_min      2.9960
_cell_volume                     659.695(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy diffractometer with a Dualflex HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            90106
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         51.264
_diffrn_reflns_theta_min         2.568
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.175
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.678
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         14487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.1355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                12038
_reflns_number_total             14487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qz3002.cif
_cod_data_source_block           2-MeIodide
_cod_original_cell_volume        659.696(14)
_cod_database_code               2312683
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
   0   0  -2 14581.0 605.056  34
   0   0   2 13969.5 598.025  14
   0   0  -3 4037.91 186.920  34
   0   0   3 3952.26 177.118  14
   0   0  -4 90425.8 3897.29  34
   0   0   4 87056.8 3883.20  14
   0   0  -4 95385.7 3874.08  11
   0   0  -5 38249.1 1633.56  34
   0   0   5 38668.4 1605.16  39
   0   0   5 37975.5 1616.71  14
   0   0  -5 38106.0 1603.56  11
   0   0  -6 10416.1 483.314  34
   0   0   6 10495.2 449.721  39
   0   0   6 9848.93 463.036  14
   0   0  -6 10857.7 448.371  11
   0   0  -7 346.842 27.4302  26
   0   0  -7 353.257 52.3855  34
   0   0   7 354.303 43.6904  14
   0   0   8 17427.6 759.403  39
   0   0   8 16642.2 762.989  40
   0   0  -8 17646.0 762.294  38
   0   0  -8 18459.1 761.991  25
   0   0  -8 19040.4 758.031  26
   0   0  -8 18402.2 806.816  34
   0   0   8 17073.2 781.380  14
   0   0   9 50294.0 2224.98  39
   0   0  -9 53874.8 2229.71  38
   0   0   9 53865.0 2238.81  24
   0   0  -9 48781.8 2226.09  25
   0   0  -9 58480.7 2224.26  26
   0   0  -9 53584.6 2278.99  34
   0   0   9 51674.4 2251.71  14
   0   0  10 2475.53 151.530  14
   0   0 -10 2404.21 126.367  38
   0   0  10 2376.88 120.777  48
   0   0 -10 2492.54 169.886  34
   0   0 -10 2539.31 125.867  25
   0   0  10 2518.69 137.120  24
   0   0 -10 2374.39 118.582  26
   0   0  11 9237.97 454.486  14
   0   0 -11 9953.95 426.403  38
   0   0  11 9769.78 418.326  48
   0   0 -11 9897.65 479.038  34
   0   0 -11 9495.02 415.339  26
   0   0 -11 8685.33 420.955  25
   0   0  11 10063.6 438.824  24
   0   0  12 308.344 74.3573  14
   0   0 -12 401.555 55.4392  38
   0   0  12 405.238 47.9823  48
   0   0 -12 421.397 50.6333  37
   0   0 -12 452.293 81.8887  34
   0   0 -12 428.621 51.3629  25
   0   0  12 598.813 68.3772  24
   0   0 -12 452.805 45.2320  26
   0   0  13 22632.0 1041.31  14
   0   0  13 22952.9 990.828  48
   0   0 -13 22711.5 1001.92  38
   0   0 -13 22991.6 1059.97  34
   0   0 -13 23072.8 995.281  37
   0   0  13 22048.7 1015.48  24
   0   0 -13 23888.2 999.822  25
   0   0 -13 24096.7 989.083  26
   0   0  14 15.9549 75.0399  14
   0   0  14 22.8903 70.2838   7
   0   0  14 27.9257 44.1482  48
   0   0  14-6.39170 42.8991  47
   0   0  14 4.01558 63.7421  43
   0   0  14 40.9588 61.2811  24
   0   0 -14 47.3563 50.8368  41
   0   0 -14 21.7370 55.0525  38
   0   0 -14 9.45425 71.5677  34
   0   0 -14-5.61617 47.6750  37
   0   0 -14 32.4531 35.8702  26
   0   0 -14 9.52920 48.7082  25
   0   0  15 2111.00 186.693  14
   0   0  15 2586.20 175.350   7
   0   0  15 2482.01 133.090  48
   0   0  15 1940.42 151.708  43
   0   0  15 2475.07 129.817  47
   0   0 -15 2296.88 144.319  41
   0   0 -15 2454.60 150.288  38
   0   0 -15 2714.98 141.265  37
   0   0 -15 2413.04 126.779  26
   0   0 -15 2390.85 142.125  25
   0   0  15 2308.17 162.741  24
   0   0  16 1493.80 90.4088  13
   0   0  16 1821.29 169.921  14
   0   0  16 1778.53 107.694  48
   0   0  16 1672.07 102.045  47
   0   0  16 1673.80 133.956  43
   0   0  16 1441.79 146.694   7
   0   0 -16 1636.36 125.464  38
   0   0 -16 1731.61 122.454  41
   0   0 -16 1821.33 114.141  37
   0   0 -16 1658.27 117.378  25
   0   0  16 1868.31 146.619  24
   0   0  17 6050.87 368.110  14
   0   0  17 6198.84 289.673  48
   0   0  17 6387.62 288.281  54
   0   0  17 5975.61 322.990  43
   0   0  17 5854.31 283.885  47
   0   0  17 6047.09 340.085   7
   0   0 -17 6208.39 308.790  41
   0   0 -17 6254.28 313.460  38
   0   0 -17 6230.99 296.970  37
   0   0 -17 6160.30 302.716  25
   0   0  17 6069.04 332.246  24
   0   0  18 2162.42 215.030  14
   0   0  18 2273.49 136.357  48
   0   0  18 2495.99 136.132  54
   0   0 -18 2272.82 141.790  46
   0   0  18 2574.85 182.026  43
   0   0  18 2296.06 131.575  47
   0   0  18 2250.82 179.445  24
   0   0 -18 2347.01 150.602  25
   0   0 -18 2332.37 164.807  38
   0   0 -18 2305.78 161.106  41
   0   0 -18 2420.98 145.654  37
   0   0  18 2365.04 189.962   7
   0   0  19 2888.93 223.987   7
   0   0  19 3015.03 220.291  43
   0   0 -19 2866.38 170.393  46
   0   0 -19 3565.18 186.687  25
   0   0  19 3385.79 223.460  24
   0   0 -19 2833.18 191.646  41
   0   0 -19 3422.51 203.090  38
   0   0 -19 2837.46 174.621  37
   0   0  19 3142.10 261.541  14
   0   0  20 2863.25 221.017   7
   0   0  20 2950.15 215.442  43
   0   0 -20 2647.06 159.932  46
   0   0  20 2880.81 212.547  24
   0   0 -20 2954.54 195.559  38
   0   0 -20 2917.92 187.305  41
   0   0 -20 2608.42 163.195  37
   0   0  20 2896.20 264.584  14
   0   0  21 16.5875 107.808  24
   0   0  21 259.887 121.308  43
   0   0 -21 177.123 102.611  38
   0   0 -21 288.327 101.389  41
   0   0 -21 64.5089 63.0509  46
   0   0  21 132.188 116.516   7
   0   0  21 123.069 143.772  14
   0   0  22 2149.22 178.070  24
   0   0 -22 1784.26 162.487  38
   0   0 -22 1949.83 158.039  41
   0   0  22 1878.73 191.542  43
   0   0  22 1598.39 177.169   7
   0   0  22 1962.01 232.267  14
   0   0 -23 791.866 110.480  41
   0   0 -23 660.775 118.763  38
   0   0  23 418.999 138.291  43
   0   0  23 412.995 114.095  24
   0   0 -23 736.194 108.049  29
   0   0  23 511.854 130.668   7
   0   0  24 1201.45 156.447  43
   0   0 -24 950.963 124.897  41
   0   0  24 1340.91 180.541  23
   0   0 -24 1016.12 133.138  38
   0   0 -24 1393.79 125.312  29
   0   0  25 15.3157 123.210  43
   0   0  25 211.732 127.616  23
   0   0 -25 33.6895 93.8309  38
   0   0 -25 93.7861 83.3791  29
   0  -1  25 316.585 129.789  43
   0  -1  25 29.7489 129.080  23
   0   1 -25-33.4516 95.7845  38
   0   1 -25 59.9399 89.1248  29
   0   1 -24 29.8040 99.5591  38
   0   1 -24 45.0003 91.9215  29
   0  -1  24 33.4787 125.312  43
   0  -1  23 1243.70 179.556  43
   0   1 -23 1571.68 147.755  38
   0  -1  23 1406.74 209.970  14
   0  -1  23 1405.62 154.811  24
   0  -1  22 2040.56 211.371  43
   0  -1  22 2403.38 200.376   7
   0   1 -22 2511.71 177.457  41
   0   1 -22 2505.47 185.877  38
   0  -1  22 2099.43 249.721  14
   0  -1  22 2530.46 204.691  24
   0   1 -21 407.047 72.9599  46
   0  -1  21 464.935 123.102   7
   0   1 -21 517.994 108.131  38
   0  -1  21 256.867 129.288  43
   0   1 -21 427.997 109.308  41
   0  -1  21 232.678 158.327  14
   0  -1  21 401.981 124.390  24
   0  -1  20 10.0537 59.0143  54
   0   1 -20 43.1306 64.3906  46
   0  -1  20 16.4299 102.290   7
   0   1 -20 47.7616 91.0462  38
   0   1 -20 5.40261 87.4587  41
   0  -1  20-110.532 119.306  43
   0  -1  20 39.6299 141.412  14
   0   1 -20 51.6608 80.6535  25
   0  -1  20-57.3282 112.515  24
   0  -1  19 907.230 86.1427  54
   0   1 -19 716.144 85.7292  46
   0  -1  19 950.630 134.628   7
   0   1 -19 947.219 114.037  38
   0   1 -19 938.171 111.028  41
   0  -1  19 911.957 131.469  24
   0   1 -19 951.767 106.766  25
   0  -1  19 850.778 166.516  14
   0  -1  18 7638.08 426.368  14
   0  -1  18 7282.41 335.342  54
   0  -1  18 6910.39 328.949  47
   0   1 -18 7060.45 336.707  46
   0   1 -18 7078.48 349.795  25
   0  -1  18 7148.46 380.356  24
   0   1 -18 7233.02 355.693  41
   0   1 -18 7089.31 359.749  38
   0   1 -18 7125.95 339.498  37
   0  -1  18 7130.52 382.728   7
   0  -1  17 7.20030 87.6836   7
   0   1 -17 4.29957 67.7871  25
   0  -1  17 117.549 90.2104  24
   0  -1  17-21.2468 58.5757  48
   0   1 -17 51.3463 57.0449  46
   0  -1  17-20.9980 57.4214  47
   0   1 -17-73.9590 81.3415  38
   0   1 -17 22.8380 75.2364  41
   0   1 -17-65.9258 62.0876  37
   0  -1  17 53.9970 108.593  14
   0  -1  16 435.631 100.934   7
   0   1 -16 682.917 65.4011  26
   0   1 -16 690.239 84.2969  25
   0   1 -16 669.370 72.5023  46
   0  -1  16 538.107 67.9178  47
   0  -1  16 640.545 70.8483  48
   0  -1  16 599.132 97.7057  24
   0   1 -16 497.484 81.9345  38
   0   1 -16 503.262 71.1418  37
   0  -1  16 583.560 120.595  14
   0  -1  15 1739.21 160.235  14
   0  -1  15 1370.52 100.952  48
   0  -1  15 1501.46 99.9901  47
   0  -1  15 1323.59 130.573   7
   0   1 -15 1525.57 115.979  38
   0   1 -15 1696.88 107.434  37
   0  -1  15 1897.66 139.721  24
   0   1 -15 1731.96 101.618  26
   0   1 -15 1522.82 112.266  25
   0  -1  14 12188.6 567.351  13
   0  -1  14 14324.6 646.136  14
   0  -1  14 13144.8 584.231  48
   0  -1  14 13669.1 582.552  47
   0  -1  14 13256.7 618.053   7
   0   1 -14 13507.1 597.874  38
   0   1 -14 14824.9 675.149  34
   0   1 -14 12962.2 587.304  37
   0   1 -14 15166.0 586.608  26
   0  -1  14 15235.5 620.676  24
   0   1 -14 12992.9 593.128  25
   0  -1  13 4728.05 266.627  14
   0  -1  13 4311.65 218.111  48
   0  -1  13 4480.10 216.116  47
   0  -1  13 4243.60 243.661   7
   0   1 -13 4567.32 228.703  38
   0   1 -13 4643.91 221.933  37
   0   1 -13 4675.18 288.494  34
   0  -1  13 4651.22 244.042  24
   0   1 -13 4505.75 226.114  25
   0   1 -13 4961.00 219.144  26
   0  -1  12 11118.6 544.120  14
   0  -1  12 10978.9 501.670  48
   0  -1  12 11556.6 500.500  47
   0  -1  12 11371.4 528.058   7
   0   1 -12 11302.9 510.211  38
   0   1 -12 11267.8 504.672  37
   0   1 -12 11503.1 574.481  34
   0   1 -12 10895.8 507.777  25
   0  -1  12 11730.3 525.656  24
   0   1 -12 12765.1 504.684  26
   0  -1  11 1156.18 101.794  14
   0  -1  11 943.526 86.2275   7
   0  -1  11 1054.85 67.8751  47
   0  -1  11 1001.78 68.3706  48
   0   1 -11 953.927 72.9517  38
   0   1 -11 981.939 112.678  34
   0   1 -11 1050.45 70.1934  37
   0   1 -11 1047.96 67.7949  26
   0  -1  10 23903.5 1017.18  48
   0   1 -10 24929.4 1023.10  38
   0  -1  10 23885.2 1025.30  43
   0   1 -10 23495.5 1018.22  37
   0   1 -10 24238.2 1083.91  34
   0  -1  10 23965.6 1049.00  14
   0   1 -10 24071.9 1016.39  11
   0  -1  10 22865.5 1034.77   7
   0  -1   9 16830.3 714.279  48
   0   1  -9 16470.0 717.613  38
   0  -1   9 16534.4 720.065  43
   0   1  -9 17015.4 715.663  37
   0   1  -9 16295.7 771.431  34
   0  -1   9 16468.7 741.569  14
   0   1  -9 16824.0 713.771  11
   0  -1   8 15463.7 650.838  48
   0   1  -8 15323.0 653.681  38
   0  -1   8 14811.1 655.113  43
   0   1  -8 14406.3 698.686  34
   0   1  -8 15186.4 651.497  37
   0   1  -8 15610.2 650.410  11
   0  -1   8 14971.4 672.755  14
   0   1  -7 22188.8 1011.97  34
   0  -1   7 23658.3 987.015  14
   0   1  -7 23030.9 966.800  11
   0   1  -7 22265.0 968.507  41
   0   1  -7 23166.7 969.521  38
   0  -1   6 10116.5 402.403  48
   0   1  -6 9530.83 402.125  37
   0  -1   5 59599.9 2289.38  48
   0   1  -5 55528.3 2288.54  37
   0  -1   4 12416.1 498.139   7
   0  -1   4 11065.8 492.996  48
   0   1  -4 11764.6 493.690  38
   0   1  -3 80664.5 3547.73  38
   0  -1   3 93085.5 3551.52   7
   0  -1   3 83991.4 3549.88  27
   0  -1   2 20472.1 899.318  27
   0  -1   2 22854.0 899.418  43
   0   1  -2 21096.9 898.217  38
   0  -1   1 1021.95 72.2628   9
   0  -1   0 31017.0 1319.06   8
   0   1   1 44457.4 1870.69  22
   0   1   2 33892.0 1412.03  24
   0   1   2 35926.4 1414.66  14
   0  -1  -2 32522.1 1409.91  45
   0  -1  -3 15383.1 611.928  25
   0   1   3 13657.2 614.885  24
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  -3  -9   8 1502.72 134.969  27
  -3  -9   7 1396.63 108.233  15
  -3  -9   7 1363.27 90.5843  45
  -3  -9   7 1270.38 123.864  49
   3   9  -7 1402.46 105.681  51
  -3  -9   7 1358.06 123.824  42
   3   9  -7 1164.20 101.516  31
   3   9  -7 1421.93 103.087  36
  -3  -9   7 1299.53 124.878  27
  -3  -9   6 118.612 64.9282  15
  -3  -9   6 32.2383 41.8123  45
  -3  -9   6 44.3859 72.2582  49
   3   9  -6 79.3135 55.7074  51
  -3  -9   6 46.1785 68.5025  42
   3   9  -6 71.4255 53.5705  36
   3   9  -6-20.7109 56.3610  31
  -3  -9   6 45.8924 69.8874  27
   3   9  -5 14075.5 782.113   8
  -3  -9   5 13690.1 630.575  15
  -3  -9   5 13564.9 645.821  49
  -3  -9   5 15325.9 616.162  45
  -3  -9   5 14127.4 641.931  42
   3   9  -5 14015.9 616.326  31
   3   9  -5 12913.0 614.806  36
  -3  -9   5 13390.9 637.486  27
   3   9  -4 6501.41 460.404   8
  -3  -9   4 7093.52 347.305  15
   3   9  -4 6888.43 329.173  52
  -3  -9   4 7411.40 328.464  45
  -3  -9   4 6962.15 354.342  22
  -3  -9   4 6770.11 350.446  42
   3   9  -4 6916.31 326.205  31
   3   9  -4 6926.30 327.995  36
  -3  -9   4 7080.91 349.621  27
  -3  -9   3 2326.23 120.682  53
   3   9  -3 2666.75 143.481  52
  -3  -9   3 2176.13 159.056  42
   3   9  -3 2519.46 139.424  31
   3   9  -3 2424.61 140.296  36
  -3  -9   3 2803.57 143.586  45
   3   9  -3 2271.28 241.551   8
  -3  -9   3 2575.50 158.952  16
  -3  -9   3 2548.38 162.290  15
  -3  -9   2 1628.64 111.136  45
   3   9  -2 1689.90 110.320  36
   3   9  -2 1764.30 108.305  31
  -3  -9   2 1791.77 126.809  16
   3   9  -2 1842.81 209.593   8
  -3  -9   2 1936.58 139.255  15
   3   9  -2 1821.84 107.575  10
  -3  -9   2 1981.86 141.604  49
   3   9  -2 1778.27 111.815  51
   3   9  -2 1569.86 109.548  52
  -3  -9   2 1831.06 93.4978  53
  -3  -9   1 5513.03 255.911  45
   3   9  -1 5323.50 245.616  31
   3   9  -1 4855.52 247.507  36
   3   9  -1 4679.06 247.187  10
   3   9  -1 5448.24 373.670   8
  -3  -9   1 5015.44 263.798  16
  -3  -9   1 6371.76 293.866  15
  -3  -9   1 5433.88 279.093  49
  -3  -9   1 5017.88 233.907  53
   3   9  -1 4812.35 248.143  51
   3   9  -1 5343.96 249.717  50
   3   9  -1 5464.50 251.041  52
  -3  -9   0 18076.8 720.927  45
  -3  -9   0 17878.0 742.648  49
   3   9   0 17023.3 711.039  51
  -3  -9   0 17076.2 698.492  53
   3   9   0 16164.6 708.660  50
   3   9   0 15909.0 708.214  52
   3   9   0 15546.6 708.332  36
   3   9   0 16019.9 704.772  31
   3   9   0 12912.7 707.347  10
  -3  -9   0 15446.7 723.548  16
  -3  -9   0 16638.1 872.590   9
  -3  -9   0 20536.6 769.248  15
  -3  -9  -1 2282.14 131.513  45
   3   9   1 2251.17 119.829  52
   3   9   1 1928.10 117.976  50
   3   9   1 1898.88 118.167  51
  -3  -9  -1 1943.23 104.821  54
  -3  -9  -1 1928.14 107.490  53
  -3  -9  -1 2003.81 125.401  17
   3   9   1 1997.18 113.770  31
  -3  -9  -1 2128.42 134.087  16
  -3  -9  -1 2005.13 227.182   9
  -3  -9  -1 2443.56 170.984  15
  -3  -9  -2 3424.30 190.522  17
   3   9   2 3481.14 184.917  50
   3   9   2 3642.27 184.229  52
  -3  -9  -2 3535.01 176.186  53
   3   9   2 3623.45 185.870  51
  -3  -9  -2 3885.47 169.938  54
  -3  -9  -2 3218.76 193.383  45
  -3  -9  -2 3705.82 306.646   9
  -3  -9  -2 3722.66 200.495  16
  -3  -9  -3 627.517 70.4438  17
   3   9   3 641.183 62.6149  52
   3   9   3 599.467 61.9403  50
   3   9   3 728.909 66.0553  51
  -3  -9  -3 589.643 41.3682  54
  -3  -9  -3 555.151 55.5459  53
  -3  -9  -3 712.733 75.0650  45
  -3  -9  -4 21952.8 1057.06   9
   3   9   4 20053.4 886.966  51
  -3  -9  -4 22390.0 885.767  53
  -3  -9  -4 19615.4 900.293  45
  -3  -9  -4 19735.7 894.697  17
   3   9   4 19456.6 885.551  36
  -3  -9  -4 18878.2 900.637  28
  -3  -9  -5 869.162 74.8137  53
  -3  -9  -5 1040.94 94.4696  45
  -3  -9  -5 808.623 84.2354  17
   3   9   5 900.860 78.2781  40
  -3  -9  -5 1068.04 63.4897  38
  -3  -9  -5 1173.65 106.014  15
  -3  -9  -5 952.384 94.2221  28
  -3  -9  -6 12890.9 592.561  53
  -3  -9  -6 13803.7 613.030  45
   3   9   6 12519.8 590.436  40
  -3  -9  -6 14393.5 581.508  38
  -3  -9  -6 12500.5 601.436  17
  -3  -9  -6 15203.1 620.914  15
  -3  -9  -6 13017.6 610.229  28
  -3  -9  -7 2257.97 130.568  53
   3   9   7 2124.94 127.946  40
  -3  -9  -7 2250.30 115.597  38
  -3  -9  -7 2123.06 138.992  17
  -3  -9  -7 2210.87 230.151   8
  -3  -9  -7 2161.16 143.604  15
  -3  -9  -7 2157.05 146.020  28
   3   9   8 4590.90 243.770  50
  -3  -9  -8 4980.33 256.567  17
   3   9   8 4750.77 242.365  40
  -3  -9  -8 5160.01 232.550  38
  -3  -9  -8 4727.37 366.518   8
  -3  -9  -8 5425.55 260.384  15
  -3  -9  -8 5083.77 263.653  28
   3   9   9 1898.85 126.732  50
  -3  -9  -9 1879.18 144.778  45
  -3  -9  -9 1792.07 128.496  17
   3   9   9 1822.37 119.414  40
  -3  -9  -9 1989.52 108.809  38
  -3  -9  -9 1652.99 213.315   8
  -3  -9  -9 1836.78 126.537  15
  -3  -9  -9 1823.50 139.620  28
   3   9  10 3738.01 211.387  50
   3   9  10 4309.41 208.327  43
  -3  -9 -10 4217.59 237.087  45
  -3  -9 -10 3967.51 223.314  17
  -3  -9 -10 3836.04 189.709  41
   3   9  10 4271.42 211.055  40
  -3  -9 -10 4192.08 199.328  38
  -3  -9 -10 3963.92 215.038  15
  -3  -9 -10 4081.55 231.417  28
   3   9  11 4484.66 250.335  50
   3   9  11 4963.98 243.136  43
  -3  -9 -11 5631.40 280.211  45
  -3  -9 -11 4724.05 261.278  17
   3   9  11 5117.44 248.644  40
  -3  -9 -11 4946.66 237.183  38
  -3  -9 -11 4808.77 227.716  41
  -3  -9 -11 4815.64 248.555  15
  -3  -9 -11 4967.59 271.289  28
   3   9  12 308.985 82.3362  50
  -3  -9 -12 308.578 89.7455  45
   3   9  12 342.287 72.3670  43
  -3  -9 -12 371.591 50.7056  41
  -3  -9 -12 285.276 59.9333  38
   3   9  12 248.137 75.0947  40
  -3  -9 -12 359.100 67.5147  15
  -3  -9 -12 344.331 83.6984  17
  -3  -9 -12 305.892 89.1192  28
   3   9  13 4905.97 259.091  40
  -3  -9 -13 5057.26 236.775  41
  -3  -9 -13 4960.16 247.795  38
  -3  -9 -13 5078.37 277.785  17
  -3  -9 -13 5171.83 290.248  45
   3   9  13 4909.60 250.310  43
  -3  -9 -13 5145.22 250.353  15
  -3  -9 -14 1113.29 98.5396  38
   3   9  14 1276.54 113.482  40
  -3  -9 -14 1037.90 124.904  17
  -3  -9 -14 1292.49 94.5418  15
  -3  -9 -14 1126.46 135.745  45
   3   9  14 1220.17 103.833  43
   3   9  15 6746.02 337.777  40
  -3  -9 -15 6488.95 320.185  38
  -3  -9 -15 6649.15 353.181  17
   3   9  15 6788.67 323.530  43
   3   9  16 294.966 85.0165  43
  -3  -9 -16 100.724 95.6585  17
  -3  -9 -16 250.115 75.2878  29
  -3  -9 -16 159.472 71.2743  38
   3   9  16 182.296 75.3161  39
   3   9  16 212.473 97.9876  40
   3   9  17 1227.73 116.837  43
  -3  -9 -17 1024.92 137.652  17
  -3  -9 -17 1423.20 113.151  29
   3   9  17 1270.15 106.514  39
  -3  -9 -17 1128.47 111.337  38
   3   9  17 1025.57 131.411  40
   3   9  18 146.752 83.0144  43
   3   9  18 56.8028 67.0828  39
  -3  -9 -18-46.2965 74.3303  38
   3   9  18 108.796 105.398  40
  -3  -9 -18-42.9286 106.520  17
  -3  -9 -18 27.7757 70.1739  29
   3   9  19 3242.26 236.308  40
  -3  -9 -19 3984.75 218.358  38
  -3  -9 -19 3928.92 251.819  17
   3   9  19 4149.97 224.599  43
  -3  -9 -20 456.298 87.4177  38
   3   9  20 447.378 118.745  40
   3   9  20 468.261 96.5856  43
  -3  -9 -20 460.183 118.694  17
  -3  -9 -21 186.168 78.6020  38
   3   9  21 173.553 91.9021  43
  -3  -9 -21 63.3518 99.2480  17
  -3  -9 -22 182.033 77.3117  38
   3   9  22 161.526 86.1216  43
  -3  -9 -22 148.423 99.3289  17
   3   9  23 1426.19 117.528  13
  -3  -9 -23 1562.30 143.225  17
   3  10 -19 403.406 83.6334  52
  -3 -10  19 511.665 101.015  54
   3  10 -19 528.062 98.1654  25
  -3 -10  18 987.363 159.727  24
   3  10 -18 518.521 108.418  31
  -3 -10  18 706.237 134.329  14
   3  10 -18 552.461 95.6713  52
   3  10 -18 729.447 84.0939  51
  -3 -10  18 797.185 113.082  54
  -3 -10  18 962.245 119.837  49
  -3 -10  17 579.144 141.584  24
   3  10 -17 569.609 102.326  52
   3  10 -17 471.342 84.2666  51
  -3 -10  17 643.409 117.125  54
  -3 -10  17 492.251 111.074  49
   3  10 -17 675.824 112.448  31
  -3 -10  17 636.030 129.926  14
  -3 -10  16 1038.12 116.046  42
   3  10 -16 854.669 115.734  52
   3  10 -16 953.225 103.995  51
  -3 -10  16 995.240 125.938  54
  -3 -10  16 1255.49 139.251  49
   3  10 -16 971.664 124.991  31
   3  10 -16 896.622 93.8310  36
   3  10 -16 1264.71 120.115  11
  -3 -10  16 866.688 146.076  14
  -3 -10  15 693.413 105.487  42
  -3 -10  15 577.983 122.125  49
   3  10 -15 371.241 87.3289  51
  -3 -10  15 628.086 115.619  54
   3  10 -15 552.306 109.377  31
   3  10 -15 516.331 81.4038  36
  -3 -10  15 431.092 126.471  14
   3  10 -15 748.717 107.380  11
  -3 -10  14 931.806 125.047  42
   3  10 -14 1094.18 111.495  51
  -3 -10  14 1301.91 147.576  49
   3  10 -14 1134.47 128.822  31
   3  10 -14 1101.80 104.521  36
  -3 -10  14 1265.79 158.150  14
   3  10 -14 1172.26 123.750  11
  -3 -10  13 157.889 92.6823  42
   3  10 -13 99.4678 79.1997  51
  -3 -10  13 7.90644 100.925  49
   3  10 -13 168.253 91.0253  31
   3  10 -13 94.8930 69.0091  36
  -3 -10  13 217.001 110.823  14
   3  10 -13 50.4147 86.3112  11
  -3 -10  12