#------------------------------------------------------------------------------
#$Date: 2018-12-01 06:39:49 +0200 (Sat, 01 Dec 2018) $
#$Revision: 212279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/03/1550313.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_1550313
loop_
_publ_author_name
'Stondus, Jigmat'
'Anthal, Sumati'
'Jayashree, A.'
'Narayana, B.'
'Sarojini, B. K.'
'Kant, Rajni'
_publ_section_title
;
 Polymorph of
 (<i>E</i>)-<i>N</i>'-(4-chlorobenzylidene)isonicotinohydrazide
 monohydrate
;
_journal_coeditor_code           LH4041
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x181634
_journal_paper_doi               10.1107/S2414314618016346
_journal_volume                  3
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C13 H10 Cl N3 O, H2 O'
_chemical_formula_moiety         'C13 H10 Cl N3 O, H2 O'
_chemical_formula_sum            'C13 H12 Cl N3 O2'
_chemical_formula_weight         277.71
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)isonicotinohydrazide monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4405(9)
_cell_length_b                   7.2660(14)
_cell_length_c                   28.081(4)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9680
_cell_measurement_theta_min      3.8100
_cell_volume                     1314.1(4)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2016</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3321
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.550
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.246
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 359 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.02(14)
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0492P)^2^+0.2991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                1471
_reflns_number_total             2323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4041sup1.cif
_cod_data_source_block           I
_cod_database_code               1550313
_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   5 93.6927 149.607   1
   0   0  -5 67.5013 104.282   1
   0   0  -6 14175.8 684.664   1
   0   0   6 14620.0 696.700   1
   0   0  -7 39.1718 150.727   1
   0   0   7 389.623 284.631   1
   0   0  -8 74273.2 1756.12   1
   0   0   8 74997.0 1762.96   1
   0   0  -9 558.054 301.627   1
   0   0   9 2543.59 685.991   1
   0   0  10 46513.7 1569.33   1
   0   0 -10 46993.5 1585.38   1
   0   0 -11 502.886 298.252   1
   0   0  11 1782.67 620.480   1
   0   0  12 69065.7 2114.70   1
   0   0 -12 68050.9 2074.95   1
   0   0  13 1042.04 489.631   1
   0   0  14 17006.7 1187.24   1
   0   0  15 666.242 445.393   1
   0   0  16 35692.6 1774.38   1
   0   0  17 1511.36 598.104   1
   0   0  18 6999.33 849.079   1
   0   0  19 431.171 418.060   1
   0   0  20 9407.32 1053.79   1
   0   0  21 2350.05 792.103   1
   0   0  22 106130. 3581.54   1
   0   0  23 3725.36 980.958   1
   0   0  24 31017.8 2032.21   1
   0   0  25 2123.38 772.304   1
   0   0  26 14856.7 1521.62   1
   0   0  27 194.644 418.877   1
   0   0  28-23.0125 382.516   1
   0   0  29 331.223 408.000   1
   0   0  30 1269.19 567.630   1
   0   0  31 265.693 348.243   1
   0   0  32 656.208 467.536   1
   0   0  33 277.583 388.770   1
   0   0  34 3154.82 862.834   1
   0   0  35 249.582 450.185   1
   0   0  36 543.196 439.110   1
   0   0  37-2.82379 391.449   1
   0   1  -3 53952.8 1243.10   3
   0  -1  -3 57899.6 1244.07   3
   0   1   4 6459.53 312.321   2
   0  -1  -4 5705.84 399.317   3
   0   1  -5 17566.7 819.120   1
   0   1   5 18039.1 592.151   2
   0   1   6 29753.6 842.753   2
   0   1  -6 29683.5 1096.96   1
   0   1  -7 20479.2 959.314   1
   0   1  -8 7002.87 597.826   1
   0  -1   9 88844.2 2203.97   1
   0   1  -9 89131.9 2220.23   1
   0   1   9 94292.7 2125.00   1
   0  -1  10 38557.2 1503.07   1
   0   1  10 42059.5 1521.68   1
   0   1  11 378.456 222.847   1
   0   1 -11 380.352 251.526   1
   0  -1  11 481.966 397.284   1
   0   1  12 3513.05 502.846   1
   0  -1  12 3897.98 614.289   1
   0   1  13 22520.3 1277.30   1
   0  -1  13 19740.9 1216.21   1
   0   1  14 5294.67 676.774   1
   0  -1  14 5336.97 714.937   1
   0  -1  15 2078.24 580.156   1
   0   1  15 904.859 362.525   1
   0   1  16 5075.31 713.962   1
   0  -1  16 4756.19 724.883   1
   0   1  17 5308.56 729.384   1
   0  -1  17 4966.69 718.698   1
   0  -1  18 560.296 401.008   1
   0   1  18 493.066 354.386   1
   0  -1  19 1480.59 507.393   1
   0   1  19 1586.34 497.600   1
   0   1  20 558.067 469.130   1
   0  -1  20 294.132 385.587   1
   0  -1  21 1652.75 618.689   1
   0   1  21 1851.14 573.457   1
   0   1  22 14968.9 1529.34   1
   0  -1  22 15368.5 1466.68   1
   0   1  23 68037.2 3027.99   1
   0  -1  23 58683.8 2795.59   1
   0   1  24 13779.9 1512.23   1
   0  -1  24 14325.3 1479.79   1
   0   1  25 4261.69 935.743   1
   0  -1  25 5131.91 976.480   1
   0   1  26 23669.2 1979.27   1
   0  -1  26 22927.3 1914.38   1
   0   1  27 15796.9 1635.47   1
   0  -1  27 14346.5 1607.92   1
   0   1  28 3435.15 871.473   1
   0  -1  28 4159.96 938.928   1
   0   1  29 392.115 370.053   1
   0  -1  29 1355.83 645.923   1
   0   1  30 435.360 445.472   1
   0   1  31 3880.42 878.992   1
   0   1  32 31.9441 358.959   1
   0   1  33 82.8777 377.265   1
   0   1  34-239.440 445.613   1
   0   1  35 626.872 497.668   1
   0   1  36 580.645 508.282   1
   0   2   0 58186.6 1770.20   3
   0  -2   0 58237.8 1704.66   3
   0   2  -1 88123.1 2188.98   3
   0  -2   1 93072.8 2166.67   3
   0   2   1 91317.2 2184.18   3
   0  -2  -1 88471.0 2179.61   3
   0  -2  -2 212843. 3300.66   3
   0   2  -2 208716. 3412.05   3
   0  -2   2 212960. 3244.56   3
   0   2   2 217712. 3373.44   3
   0  -2   3 970863. 6968.96   3
   0   2  -3 970472. 7300.91   3
   0  -2   4 396655. 4580.89   3
   0  -2  -4 397408. 4622.60   3
   0   2  -4 400931. 4648.75   3
   0   2   4 398942. 4644.15   3
   0  -2  -5 1758.56 199.124   2
   0   2  -5 2097.74 388.610   3
   0   2  -6 15050.7 930.396   3
   0  -2  -6 13863.4 922.441   3
   0  -2  -6 15523.1 585.976   2
   0   2  -7 75442.9 2074.85   3
   0  -2  -7 76366.0 2139.16   3
   0   2  -8 13320.9 889.295   3
   0  -2  -8 12992.4 901.919   3
   0   2  -9 26755.8 1270.80   3
   0  -2  -9 26242.1 1285.28   3
   0   2   9 27761.3 1040.40   2
   0  -2 -10 7120.88 673.654   3
   0   2 -10 6769.05 658.111   3
   0   2  10 7442.19 566.158   2
   0   2  11 1449.09 276.623   2
   0   2  12 7903.45 649.244   2
   0   2  13 1800.68 341.718   2
   0   2  14 26301.9 1516.89   1
   0   2  14 27477.0 1282.62   2
   0   2  15 16531.5 1258.64   1
   0   2  15 16912.3 1066.31   2
   0   2  16 2713.45 542.960   1
   0   2  17 11489.1 1132.23   1
   0   2  18 24035.4 1660.89   1
   0   2  19 32967.9 1961.29   1
   0   2  20 273.912 407.050   1
   0   2  21 2584.98 653.391   1
   0   2  22 531.438 654.916   1
   0   2  23 15473.1 1477.01   1
   0   2  24 10649.6 1254.74   1
   0   2  25 13364.5 1448.17   1
   0   2  26 482.125 549.994   1
   0   2  27 10604.1 1362.80   1
   0   2  28 462.528 483.468   1
   0   2  29 574.378 492.329   1
   0   2  30 406.003 437.883   1
   0   2  31 4220.93 1001.38   1
   0   2  32 330.552 468.640   1
   0   2  33 236.214 480.394   1
   0   2  34 1370.86 613.655   1
   0   2  35-27.9814 380.778   1
   0  -3   0-21.0768 351.095   3
   0  -3  -1 4141.63 653.443   3
   0  -3   1 3699.26 577.746   3
   0  -3  -2 5857.06 762.717   3
   0  -3   2 4200.83 608.183   3
   0  -3  -3 1134.10 505.841   3
   0  -3   3-198.447 483.889   3
   0  -3  -4 40430.1 1829.13   3
   0  -3   4 39411.2 1733.47   3
   0  -3  -5 13655.0 1121.67   3
   0  -3   5 11774.5 978.280   3
   0  -3  -6 4641.56 753.202   3
   0  -3  -7 17297.4 671.627   2
   0  -3  -7 17443.4 1272.83   3
   0  -3  -8 19226.3 1366.11   3
   0  -3  -8 18633.2 726.492   2
   0  -3  -9 59951.7 2331.61   3
   0  -3 -10 4380.70 691.379   3
   0  -3 -11 3744.24 666.318   3
   0  -3 -12 17300.8 1339.90   3
   0  -3 -13 40897.5 2019.30   3
   0  -3 -14 5673.25 830.426   3
   0  -3 -15 6340.03 864.302   3
   0  -3 -16 4480.93 720.974   3
   0   3  16 4922.77 650.843   2
   0  -3 -17 15941.4 1291.13   3
   0  -3 -18 4857.44 759.778   3
   0   3  18 6077.64 894.693   1
   0  -3 -19 7985.19 996.399   3
   0   3  19 7630.23 1021.07   1
   0   3  20 43131.1 2475.74   1
   0  -3 -20 42952.0 2210.36   3
   0  -3 -21-144.819 362.109   3
   0   3  21-353.948 481.671   1
   0  -3 -22 860.944 359.020   3
   0   3  22 1499.37 556.538   1
   0  -3 -23 1409.62 455.939   3
   0   3  23 1109.14 504.074   1
   0  -3 -24-504.155 439.285   3
   0   3  24-70.6010 367.778   1
   0   3  25 6276.06 1072.36   1
   0  -3 -25 4632.33 779.300   3
   0  -3 -26-34.5195 384.735   3
   0   3  26 406.502 409.816   1
   0   3  27 2707.61 781.186   1
   0   3  28 2570.67 794.958   1
   0   3  29 3899.20 945.644   1
   0   3  30 2684.24 822.726   1
   0   3  31 4574.84 1119.86   1
   0   3  32 705.050 548.521   1
   0   3  33 898.439 618.313   1
   0   3  34 18.6443 476.087   1
   0  -4   0 3513.44 655.361   3
   0  -4  -1 318.229 404.595   3
   0  -4   1-11.2269 492.630   3
   0  -4  -2 9809.97 1083.88   3
   0  -4   2 8584.40 951.429   3
   0  -4   3 14606.3 1217.61   3
   0  -4  -3 15585.2 1346.34   3
   0  -4   4 12482.6 1133.62   3
   0  -4  -4 14683.6 1336.13   3
   0  -4   5-292.135 502.861   3
   0  -4  -5 276.421 505.283   3
   0  -4  -6 1640.88 691.281   3
   0  -4   6 1373.34 521.628   3
   0  -4  -7 52866.6 2469.44   3
   0  -4  -8 54292.0 2555.13   3
   0  -4  -8 59023.4 1356.85   2
   0  -4  -9 3951.05 914.736   3
   0  -4  -9 2177.90 281.561   2
   0  -4 -10 1542.90 771.667   3
   0  -4 -11 20742.9 1664.01   3
   0  -4 -12 5579.10 985.096   3
   0  -4 -13 1215.63 733.012   3
   0  -4 -14 16017.7 1507.21   3
   0  -4 -15 8253.20 1226.78   3
   0  -4 -16 2293.24 805.933   3
   0  -4 -17 1565.15 658.727   3
   0  -4 -18 255.531 590.526   3
   0  -4 -19 7545.17 1101.28   3
   0  -4 -20 4690.26 905.345   3
   0  -4 -21 487.781 485.182   3
   0   4  21 400.011 350.855   1
   0  -4 -22 1336.12 587.664   3
   0   4  22 667.739 444.617   1
   0   4  23-113.884 456.139   1
   0  -4 -23 734.167 481.247   3
   0   4  24 1831.85 656.762   1
   0  -4 -24 1814.01 652.267   3
   0   4  25 1037.79 529.493   1
   0  -4 -25 1679.34 653.549   3
   0  -4 -26 5729.38 1032.24   3
   0   4  26 4438.47 1011.78   1
   0   4  27 523.893 451.419   1
   0   4  28 245.659 456.277   1
   0   4  29 80.3385 385.949   1
   0   4  30 123.654 405.513   1
   0   4  31 3691.94 979.882   1
   0   4  32 521.904 574.693   1
   0   4  33 771.553 691.467   1
   0  -5   0-460.416 630.024   3
   0  -5  -1 2324.54 669.867   3
   0  -5   1 1484.07 499.113   3
   0  -5   2 13439.9 1323.58   3
   0  -5  -2 14139.2 1378.82   3
   0  -5   3 2105.70 526.571   3
   0  -5  -3 3615.82 817.258   3
   0  -5   4 5440.16 847.043   3
   0  -5  -4 7940.06 1118.91   3
   0  -5   5 6049.94 915.308   3
   0  -5  -5 7818.38 1173.69   3
   0  -5   6 16044.8 1509.11   3
   0  -5  -6 19489.4 1711.19   3
   0  -5  -7 12348.7 1425.81   3
   0  -5  -8 454.619 147.483   2
   0  -5  -8 1733.52 828.788   3
   0  -5  -9 1133.48 802.308   3
   0  -5  -9 267.156 141.626   2
   0  -5 -10 4132.77 1009.71   3
   0  -5 -10 2140.18 281.968   2
   0  -5 -11 1394.24 792.786   3
   0  -5 -12 2868.02 906.077   3
   0  -5 -13 956.647 763.280   3
   0  -5 -14 13087.8 1577.07   3
   0  -5 -15 2574.85 965.223   3
   0  -5 -16 27712.6 2133.13   3
   0  -5 -17 3037.49 981.796   3
   0  -5 -18 1373.45 718.933   3
   0  -5 -19 6624.96 1198.08   3
   0  -5 -20 8767.48 1268.51   3
   0  -5 -21 2107.40 778.543   3
   0  -5 -22 5281.21 1058.10   3
   0   5  23-254.782 510.844   1
   0  -5 -23 713.341 636.158   3
   0  -5 -24 3228.86 904.434   3
   0   5  24 2025.24 682.809   1
   0  -5 -25 874.306 637.534   3
   0   5  25-181.684 454.320   1
   0   5  26-231.819 519.782   1
   0   5  27-300.670 558.168   1
   0   5  28 1958.52 743.947   1
   0   5  29-24.0517 479.432   1
   0   5  30 316.757 405.797   1
   0   5  31 979.636 658.181   1
   0  -6   0 385.218 720.481   3
   0  -6   1-1257.49 878.246   3
   0  -6  -1-111.552 676.364   3
   0  -6   2-1384.75 779.921   3
   0  -6  -2-129.390 675.604   3
   0  -6   3 1955.94 621.258   3
   0  -6  -3 2310.19 743.957   3
   0  -6  -4-172.871 631.891   3
   0  -6   4-821.969 855.466   3
   0  -6   5 6074.92 960.057   3
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   3   0  -3 13989.9 620.637   1
   3   0   3 14416.5 945.905   1
   3   0  -4 5913.02 386.721   1
   3   0   4 5044.55 646.031   1
   3   0  -5 23857.5 628.702   1
   3   0   5 25895.5 1313.23   1
   3   0  -5 25519.5 1497.14   2
   3   0   6 8027.01 869.431   1
   3   0  -6 4910.14 649.906   2
   3   0   7 15025.2 1080.90   1
   3   0  -7 14226.6 1115.09   2
   3   0   8 3872.78 681.496   1
   3   0  -8 3036.40 579.891   2
   3   0   9 24089.2 1477.94   1
   3   0  -9 25640.1 1554.12   2
   3   0 -10 18568.0 1388.47   2
   3   0  10 16328.0 623.593   3
   3   0 -11 20082.7 1457.98   2
   3   0  11 22607.2 1544.96   1
   3   0 -12 9279.06 1043.26   2
   3   0  12 7517.13 967.381   1
   3   0  13 2103.79 568.445   1
   3   0  14 585.264 495.169   1
   3   0  15 33292.3 2070.26   1
   3   0  16 4597.71 963.717   1
   3   0  17 1372.56 623.495   1
   3   0  18 3911.65 971.300   1
   3   0  19 18863.3 1747.93   1
   3   0  20 483.370 514.555   1
   3   0  21 917.244 512.164   1
   3   0  22 1524.62 627.580   1
   3   0  23 6956.35 1234.92   1
   3   0  24 14320.9 1689.32   1
   3   0  25 1372.25 686.106   1
   3   0  26 568.975 507.508   1
   3   0  27-79.8288 413.371   1
   3   0  28-105.777 433.155   1
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   3   0  30 234.981 439.538   1
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   3   0  32 1458.99 789.223   1
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   3  -1  30 145.514 405.157   1
   3  -1  29 287.187 432.327   1
   3  -1  28 1595.55 707.557   1
   3  -1  27 264.763 468.403   1
   3  -1  26 307.784 423.130   1
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   3   1 -18 2649.78 454.025   1
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   3   1 -16 980.028 305.245   1
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   3   1 -15 8724.71 743.997   1
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   3   1 -13 4098.97 463.462   1
   3  -1  12 26566.7 951.714   3
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   3   1 -12 23211.2 1051.31   1
   3   1 -11 9401.54 700.081   1
   3  -1  11 10919.8 684.819   3
   3  -1  10 3612.07 469.440   3
   3  -1  10 3819.32 683.660   1
   3  -1   9 6795.27 609.667   3
   3  -1   9 6260.20 788.429   1
   3   1  -8 13015.6 1106.90   2
   3  -1   8 12582.9 831.628   3
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   3   1  -7 6012.07 793.171   2
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   3   1  -6 4404.73 671.915   2
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   3  -1   5 1307.97 391.427   1
   3   1  -5 1001.50 369.514   2
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   3   1  -4 11913.3 963.460   2
   3   1  -3 1948.51 433.615   2
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   3   1  -2 79659.4 2399.34   2
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   3  -1   1 66984.6 1797.53   1
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   3   1  -1 65652.3 2145.19   2
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   3   1   5 1152.14 378.404   1
   3   1   6 3794.32 573.109   1
   3  -1  -6 3609.86 568.968   2
   3   1   7 5899.21 722.733   1
   3  -1  -7 5412.55 716.988   2
   3   1   8 11980.3 1052.46   1
   3  -1  -8 11912.9 1074.76   2
   3   1   9 3944.39 401.331   3
   3   1   9 5902.19 783.719   1
   3  -1  -9 5636.23 755.677   2
   3   1  10 1763.96 258.741   3
   3  -1 -10 1987.67 482.438   2
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   3   1  11 6985.58 411.374   3
   3   1  11 9573.12 1032.14   1
   3  -1 -11 9397.58 1017.24   2
   3  -1 -12 27471.5 1747.14   2
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   3  -1 -13 8913.99 1056.74   2
   3   1  13 6613.14 943.418   1
   3  -1 -14 9023.74 1088.99   2
   3   1  14 6554.15 937.025   1
   3   1  15 10511.1 1182.19   1
   3   1  16 1471.90 576.926   1
   3   1  17 2221.01 651.020   1
   3   1  18 1821.10 597.417   1
   3   1  19 1824.59 660.456   1
   3   1  20 3038.37 788.302   1
   3   1  21 481.674 496.305   1
   3   1  22 1521.36 671.226   1
   3   1  23 3057.75 849.657   1
   3   1  24 4417.56 993.013   1
   3   1  25 1994.49 745.786   1
   3   1  26 346.523 404.292   1
   3   1  27 460.901 498.973   1
   3   1  28 1477.80 718.107   1
   3   1  29-140.758 545.012   1
   3   1  30 227.012 486.059   1
   3   1  31 1175.56 685.932   1
   3   1  32-181.915 518.445   1
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   3  -2  25 642.428 539.073   1
   3  -2  24 550.688 537.740   1
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   3   2   1 10636.9 824.737   2
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   3   2   2 2282.18 398.171   2
   3   2   3 2021.99 352.489   2
   3   2   6 3122.07 490.008   3
   3   2   7 2729.18 431.124   3
   3   2   8 9860.32 829.591   3
   3  -2  -8 11757.9 1101.28   2
   3  -2  -9 2826.47 563.032   2
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   3  -2 -10 114.843 364.629   2
   3   2  10 779.846 344.793   3
   3   2  11 31188.1 1301.97   3
   3   2  11 31466.1 1938.38   1
   3  -2 -11 31265.3 1797.17   2
   3   2  12 35526.5 2101.22   1
   3  -2 -12 35999.3 1938.92   2
   3   2  13 6188.66 504.786   3
   3   2  13 7916.02 1055.81   1
   3  -2 -13 8166.40 963.653   2
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   3  -2 -16 6601.47 963.546   2
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   3   2  17 3571.47 814.495   1
   3   2  18 3062.49 804.936   1
   3   2  19 1891.18 681.918   1
   3   2  20 3397.32 857.656   1
   3   2  21 4307.87 935.363   1
   3   2  22 2624.22 768.063   1
   3   2  23 561.561 510.735   1
   3   2  24 850.421 528.663   1
   3   2  25 610.046 553.857   1
   3   2  26 2839.39 865.618   1
   3   2  27 459.569 545.062   1
   3   2  28 3142.68 936.968   1
   3   2  29 1522.46 742.960   1
   3   2  30 721.439 622.670   1
   3   2  31 33.1038 434.788   1
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   3  -3  14 6322.10 790.901   3
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   3  -3  11 8573.14 995.257   3
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   3  -3   9 19478.8 1531.30   3
   3  -3   8 8819.59 1114.15   3
   3  -3   7 16171.6 1400.44   3
   3  -3   6 21166.1 1597.01   3
   3  -3   5 21601.4 1626.43   3
   3  -3   4 11296.9 1203.60   3
   3  -3   3 12223.7 1222.28   3
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   3  -3   2 12334.1 1223.28   3
   3  -3   1 3624.80 696.173   3
   3  -3   0 2811.25 594.192   3
   3  -3  -1 3525.57 659.313   3
   3   3   3 15714.6 1003.88   2
   3   3   4 14828.2 970.700   2
   3   3   5 25534.2 1201.03   2
   3   3   6 21646.8 1056.00   2
   3   3   7 15020.6 855.193   2
   3   3   8 8226.35 616.778   2
   3  -3 -10 1132.40 385.913   2
   3   3  11 8941.16 947.786   3
   3  -3 -11 7394.03 914.615   2
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   3  -3 -15 15936.1 1423.01   2
   3   3  15 17438.7 1713.68   1
   3  -3 -16 17698.4 1544.44   2
   3   3  16 19159.2 1823.00   1
   3   3  17 514.037 493.200   1
   3  -3 -17 2024.33 646.989   2
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   3   3  19 3330.69 909.740   1
   3   3  20 1495.33 673.430   1
   3   3  21 2591.62 837.803   1
   3   3  22-23.9061 403.725   1
   3   3  23 925.295 602.678   1
   3   3  24 1912.73 722.865   1
   3   3  25 376.756 522.158   1
   3   3  26 289.605 468.913   1
   3   3  27 2309.43 810.432   1
   3   3  28 1286.42 712.409   1
   3   3  29 382.247 517.246   1
   3   3  30 1127.18 812.813   1
   3  -4  15-754.840 566.175   3
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   3  -4  11 541.892 470.751   3
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   3  -4   9 3911.66 895.084   3
   3  -4   8 23392.6 1883.20   3
   3  -4   7 4697.37 1043.23   3
   3  -4   6 1371.02 753.434   3
   3  -4   5 2703.91 877.534   3
   3  -4   4 3193.96 980.323   3
   3  -4   3 6986.40 1177.14   3
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   3  -4  -5-868.599 911.050   3
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   3  -4 -11 796.486 332.909   2
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   3  -4 -15 358.961 372.255   2
   3  -4 -16 11902.9 1278.41   2
   3  -4 -17 973.028 512.071   2
   3  -4 -18 4090.36 839.716   2
   3   4  19 391.746 526.387   1
   3   4  20 193.176 503.018   1
   3   4  21 2220.22 828.057   1
   3   4  22 78.1551 552.808   1
   3   4  23 103.747 539.141   1
   3   4  24 1196.23 728.561   1
   3   4  25 2339.35 944.178   1
   3   4  26 736.065 574.864   1
   3   4  27 18.7571 586.161   1
   3   4  28 723.042 589.307   1
   3   4  29 516.280 687.594   1
   3  -5  15 320.245 465.374   3
   3  -5  14 563.307 400.133   3
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   3  -5  12 5433.61 1030.71   3
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   3  -5   9 4060.39 955.599   3
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   3  -5   7 13485.0 1640.64   3
   3  -5   6 4321.87 1099.47   3
   3  -5   5 21620.2 2018.29   3
   3  -5   4 4927.85 1143.98   3
   3  -5   3 7838.15 1331.64   3
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   3  -5  -1 8851.31 1460.61   3
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   3  -5  -4 3001.07 1012.03   3
   3  -5  -5 20460.5 2041.44   3
   3  -5  -6 3748.73 1071.05   3
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   3  -6  14 176.688 392.395   3
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   3  -6   7 7405.09 1331.45   3
   3  -6   6 2569.18 899.963   3
   3  -6   5 2146.60 916.077   3
   3  -6   4 7786.54 1380.64   3
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   3  -6  -4 8854.27 1565.90   3
   3  -6  -5 2034.62 1018.35   3
   3  -6  -6 3088.15 1080.89   3
   3  -6  -7 8008.82 1477.78   3
   3  -6  -8 1022.28 875.664   3
   3  -6  -9 3153.62 1155.83   3
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   3  -6 -14 1788.32 611.903   2
   3  -6 -14 1501.47 888.326   3
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   3  -6 -16 941.914 765.097   3
   3  -6 -17 1241.12 788.397   3
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   3  -6 -19 2315.13 962.918   3
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   3   6  23 740.279 1068.01   1
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   3  -6 -24 360.482 609.681   3
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   3  -7  13-334.171 594.412   3
   3  -7  12 865.010 596.549   3
   3  -7  11 1326.34 693.478   3
   3  -7  10 521.166 536.562   3
   3  -7   9 1770.31 860.891   3
   3  -7   8-42.2463 637.446   3
   3  -7   7 502.727 618.175   3
   3  -7   6 10.2914 606.710   3
   3  -7   5 22.3538 565.959   3
   3  -7   4 6732.57 1350.77   3
   3  -7   3 2832.17 1033.93   3
   3  -7   2 3491.75 1115.29   3
   3  -7   1 3664.90 1133.19   3
   3  -7   0 636.005 838.345   3
   3  -7  -1 4173.74 1253.72   3
   3  -7  -2 4820.26 1335.31   3
   3  -7  -3 4818.81 1324.37   3
   3  -7  -4 7659.33 1519.94   3
   3  -7  -5 2128.24 1024.93   3
   3  -7  -6 2652.89 1115.52   3
   3  -7  -7 3330.40 1153.99   3
   3  -7  -8 2544.43 1108.46   3
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   3  -7 -10 3370.58 1173.20   3
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   3  -8  12-132.882 651.897   3
   3  -8  11-751.579 710.513   3
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   3  -8   7 279.810 605.011   3
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   3  -8  -4 491.193 749.633   3
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   3  -8  -6 882.480 807.425   3
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   3  -8  -8 2622.86 1138.30   3
   3  -8  -9 1243.25 933.048   3
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   4   0   0 1123.34 373.675   1
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   4   0   2 29221.9 1408.11   1
   4   0  -2 28573.1 1129.80   1
   4   0   3 3165.02 610.271   1
   4   0  -3 2068.58 322.704   1
   4   0   4 7545.95 836.480   1
   4   0  -4 6790.86 489.297   1
   4   0  -4 6140.79 828.227   2
   4   0   5 14022.0 1104.99   1
   4   0  -5 13205.1 609.733   1
   4   0  -5 12632.6 1216.90   2
   4   0  -6 327.843 409.307   2
   4   0  -6 664.195 125.761   1
   4   0  -7 620.252 313.554   2
   4   0   7 2065.61 625.788   1
   4   0   8 20801.5 1513.01   1
   4   0  -8 18049.6 1451.59   2
   4   0   9 24079.0 1655.95   1
   4   0  -9 21955.3 1607.32   2
   4   0  10 697.269 558.079   1
   4   0 -10 614.220 475.755   2
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   4   0 -11 1814.07 692.264   2
   4   0 -12 28082.6 1934.69   2
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   4   0  15 5211.31 974.280   1
   4   0  16 4669.88 935.899   1
   4   0  17 90.0968 431.559   1
   4   0  18 163.017 437.324   1
   4   0  19-157.728 396.349   1
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   4   0  21 581.360 550.645   1
   4   0  22-354.239 527.211   1
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   4   0  24 209.385 445.505   1
   4   0  25-107.849 421.793   1
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   4   0  27 3571.48 960.864   1
   4   0  28 1686.79 710.241   1
   4   0  29 936.406 620.748   1
   4   0  30 1378.90 713.347   1
   4  -1  30 1440.83 722.635   1
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   4  -1  28 374.633 471.735   1
   4  -1  27 379.025 493.452   1
   4  -1  26 1316.96 603.311   1
   4  -1  25 867.288 583.179   1
   4  -1  24-62.3886 403.838   1
   4  -1  23-71.6705 377.008   1
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   4  -1  20 1932.05 694.214   1
   4  -1  19 472.526 444.653   1
   4  -1  18 4737.00 919.668   1
   4  -1  17 2743.48 752.044   1
   4  -1  16 2098.35 651.919   1
   4  -1  15 6283.95 1021.39   1
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   4   1 -14 24481.8 1046.84   1
   4  -1  14 22131.7 1734.31   1
   4  -1  13 4771.37 471.468   3
   4   1 -13 3614.38 386.372   1
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   4  -1  12 9006.95 1142.70   1
   4   1 -12 7340.75 551.494   1
   4   1 -11 29231.8 1939.09   2
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   4  -1  11 27981.7 1818.99   1
   4   1 -10 9817.22 1141.88   2
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   4  -1  10 9746.20 1100.23   1
   4   1  -9 7356.80 1005.43   2
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   4   1  -8 13791.1 1321.17   2
   4  -1   8 12194.6 1131.69   1
   4  -1   7 3037.98 617.262   1
   4   1  -7 3383.92 668.790   2
   4   1  -6 1507.71 470.803   2
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   4  -1   5 762.755 388.509   1
   4   1  -5 588.382 314.449   2
   4  -1   4 17907.2 1183.87   1
   4   1  -4 18404.9 1367.26   2
   4   1  -3 470.354 313.975   2
   4  -1   3 1687.62 446.540   1
   4   1  -2 2079.09 478.181   2
   4  -1   2 2775.34 499.628   1
   4  -1   1 2644.27 442.328   1
   4   1  -1 2086.82 476.357   2
   4  -1   0 31808.8 1319.87   1
   4  -1  -1 2887.01 410.773   1
   4   1   1 2432.39 500.002   1
   4   1   2 2639.76 480.862   1
   4   1   3 751.469 410.063   1
   4   1   4 20251.6 1345.81   1
   4   1   5 655.956 480.025   1
   4   1   6 1558.80 451.686   1
   4  -1  -6 845.670 362.812   2
   4  -1  -7 2057.84 484.268   2
   4   1   7 2545.47 570.306   1
   4   1   8 11660.3 1156.36   1
   4  -1  -8 12706.1 1254.24   2
   4   1   9 5767.41 899.624   1
   4  -1  -9 5171.58 815.457   2
   4   1  10 8976.74 1161.45   1
   4  -1 -10 7508.29 1005.39   2
   4   1  11 30574.8 1263.67   3
   4   1  11 29610.4 1972.23   1
   4  -1 -11 30806.0 1977.96   2
   4   1  12 8038.57 1089.37   1
   4   1  12 7588.74 545.896   3
   4  -1 -12 7410.82 1054.02   2
   4  -1 -13 4779.68 944.539   2
   4   1  13 4637.67 945.896   1
   4  -1 -14 23604.8 1842.25   2
   4   1  14 21960.8 1808.37   1
   4  -1 -15 5741.18 1004.26   2
   4   1  15 6145.33 1047.81   1
   4  -1 -16 2811.68 785.434   2
   4   1  16 2516.57 754.244   1
   4   1  17 2185.80 704.259   1
   4   1  18 5129.68 999.816   1
   4   1  19 324.368 438.423   1
   4   1  20 1772.14 680.309   1
   4   1  21 3050.60 852.817   1
   4   1  22 1610.84 666.932   1
   4   1  23 168.909 420.382   1
   4   1  24 470.513 510.634   1
   4   1  25 1034.13 604.028   1
   4   1  26 769.228 597.807   1
   4   1  27 691.399 563.613   1
   4   1  28 139.547 455.273   1
   4   1  29 339.364 392.936   1
   4   1  30 931.694 578.357   1
   4  -2  29 223.389 466.749   1
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   4  -2  22 958.444 610.229   1
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   4  -2  15 8015.95 1149.66   1
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   4  -2  12 10647.5 1211.01   1
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   4  -2  11 25279.3 1515.30   3
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   4  -2   8 5045.10 823.027   1
   4  -2   8 3984.54 660.145   3
   4  -2   7 281.613 356.803   1
   4  -2   7-829.518 626.929   3
   4   2  -6 1738.78 568.571   2
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   4   2  -5 7415.88 924.520   2
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   4   2  -4 11588.6 1132.10   2
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   4   2  -3 1177.15 442.962   2
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   4   2  -2 1006.57 397.574   2
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   4   2  -1 26060.4 1560.42   2
   4   2   0 2398.92 503.261   2
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   4   2   1 26644.1 1527.78   2
   4   2   2 1421.53 459.680   2
   4   2   3 771.113 238.936   2
   4   2   8 4292.87 620.758   3
   4   2   8 4159.15 733.979   1
   4  -2  -8 4998.46 827.541   2
   4   2   9 21899.2 1374.41   3
   4   2   9 20600.1 1584.49   1
   4  -2  -9 23599.3 1807.98   2
   4  -2 -10 1397.85 523.380   2
   4   2  10 788.838 533.096   1
   4   2  10 1065.78 337.714   3
   4   2  11 22579.6 1281.75   3
   4   2  11 21907.9 1750.94   1
   4  -2 -11 22448.4 1772.55   2
   4   2  12 8556.81 1160.80   1
   4  -2 -12 9848.81 1174.74   2
   4  -2 -13 3414.89 723.410   2
   4   2  13 3122.85 750.830   1
   4   2  14 5214.03 955.620   1
   4  -2 -14 5632.00 962.682   2
   4  -2 -15 9672.96 1247.29   2
   4   2  15 7354.67 1163.05   1
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   4   4  17 3685.89 1075.09   1
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   4   4  23 816.675 674.785   1
   4   4  24 936.679 708.465   1
   4   4  25 1224.02 765.389   1
   4   4  26 489.311 617.079   1
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   4  -5  10 2151.32 743.386   3
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   4  -5   8 693.812 651.372   3
   4  -5   7 1404.54 792.266   3
   4  -5   6 6966.05 1301.65   3
   4  -5   5 9398.71 1456.15   3
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   4  -5   3 4564.57 1128.56   3
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   4  -5  -4 528.158 590.308   3
   4  -5  -5 6183.03 1268.66   3
   4  -5  -6 3678.56 1032.49   3
   4  -5  -7-453.071 760.645   3
   4  -5  -8-1191.07 869.050   3
   4  -5  -9 170.980 747.189   3
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   4  -5 -15 340.217 350.801   2
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   4  -5 -16 583.349 440.025   2
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   4  -5 -17 345.177 450.252   2
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   4  -5 -18 954.939 624.548   3
   4  -5 -19 4971.18 1024.27   2
   4   5  19 6178.38 1675.65   1
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   4   5  20 61.7045 755.749   1
   4  -5 -20 1083.63 614.310   2
   4  -5 -20-504.352 754.312   3
   4   5  21 2292.19 1100.16   1
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   4   5  23-118.038 757.928   1
   4  -5 -24-2043.33 921.370   3
   4  -6  15 200.638 328.136   3
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   4  -6  12-3.09735 397.497   3
   4  -6  11 456.289 484.516   3
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   4  -6   7 979.081 802.277   3
   4  -6   6 1737.62 882.355   3
   4  -6   5 4676.24 1216.07   3
   4  -6   4 2821.36 1042.40   3
   4  -6   3 3773.69 1178.58   3
   4  -6   2 4910.67 1222.60   3
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   4  -6  -4 1852.09 947.697   3
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   4  -6  -7 1689.38 912.004   3
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   4  -7   6 1554.86 926.385   3
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   4  -7  -6 1794.10 1052.48   3
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   4  -8  14-725.584 702.325   3
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   5   0   0 303.770 295.018   1
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   5   0   5 1027.96 442.407   1
   5   0  -5 515.763 156.191   1
   5   0   6 650.315 483.948   1
   5   0  -6 45.0626 65.7804   1
   5   0   7 10063.6 1150.17   1
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   5   0  -8 11348.4 1286.86   2
   5   0   9 1508.07 685.902   1
   5   0  -9 647.205 465.870   2
   5   0  10 10431.5 1324.83   1
   5   0 -10 9399.72 1234.95   2
   5   0  11 35152.9 2278.83   1
   5   0 -11 39573.0 2463.69   2
   5   0 -12 5992.98 1126.42   2
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   5   0 -13 30869.0 2236.37   2
   5   0  13 28748.4 2187.27   1
   5   0 -14 6240.34 1107.76   2
   5   0  14 5073.57 1072.31   1
   5   0 -15 12153.4 1453.21   2
   5   0  15 11149.9 1465.45   1
   5   0  16 1481.94 670.629   1
   5   0  17 1645.42 701.547   1
   5   0  18-213.336 473.161   1
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   5   1 -12 5227.54 1081.15   2
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   5  -1  11 22445.3 1370.14   3
   5  -1  11 25230.2 1869.31   1
   5   1 -10 32202.6 2179.90   2
   5  -1  10 32901.9 1728.68   3
   5  -1  10 27799.9 1922.01   1
   5  -1   9 2590.77 722.564   1
   5   1  -9 1238.51 250.527   1
   5  -1   8 7500.21 970.510   1
   5   1  -8 9369.56 1173.32   2
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   5   1  -7 3317.44 740.028   2
   5   1  -7 2090.96 332.647   1
   5   1  -6 3690.60 454.257   1
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   5   1  -6 4410.67 804.031   2
   5   1  -5 750.374 379.405   2
   5   1  -5 838.293 253.740   1
   5  -1   5 1328.61 448.414   1
   5   1  -4 165.293 331.610   2
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   5  -1   4 665.701 346.170   1
   5   1  -3 983.607 391.480   2
   5   1  -3 1732.28 383.974   1
   5  -1   3 2017.81 481.756   1
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   5   1  -2 2617.48 602.499   2
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   5   1  -1-418.595 418.461   2
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   5   1  -1-181.013 261.286   1
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   5   1   0 291.819 230.319   1
   5   1   0-125.876 399.801   2
   5   1   1-84.5810 257.747   1
   5  -1  -1 50.9930 202.351   1
   5   1   2 3123.03 595.158   1
   5   1   3 1689.21 475.388   1
   5   1   4 782.752 391.575   1
   5   1   5 1337.96 492.024   1
   5  -1  -6 3412.94 763.502   2
   5   1   6 4638.03 799.889   1
   5  -1  -7 1947.24 485.945   2
   5   1   7 2688.01 700.986   1
   5   1   8 7534.44 1032.42   1
   5  -1  -8 6974.11 1076.41   2
   5  -1  -9 984.411 466.132   2
   5   1   9 3296.10 820.321   1
   5   1  10 29823.4 2085.97   1
   5  -1 -10 29284.0 2205.22   2
   5   1  11 26723.6 1978.96   1
   5  -1 -11 27893.6 2140.77   2
   5  -1 -12 2181.90 754.644   2
   5   1  12 3986.05 995.967   1
   5   1  13 24830.6 2038.15   1
   5  -1 -13 25229.8 2086.19   2
   5  -1 -14 30732.6 2355.04   2
   5   1  14 29054.1 2211.51   1
   5  -1 -15 6078.00 1116.52   2
   5   1  15 5321.20 1085.78   1
   5  -1 -16 2036.06 723.780   2
   5   1  16 1074.90 619.623   1
   5  -1 -17 1488.74 688.023   2
   5   1  17 391.232 478.147   1
   5   1  18 153.221 405.343   1
   5   1  19 11.5000 408.316   1
   5   1  20 1355.63 630.703   1
   5   1  21 431.268 467.127   1
   5   1  22 127.871 395.748   1
   5   1  23 764.518 589.264   1
   5   1  24 1413.17 730.411   1
   5   1  25 1063.98 678.234   1
   5   1  26-222.132 519.816   1
   5   1  27 251.869 518.032   1
   5  -2  27 101.204 427.463   1
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   5  -2  25 308.616 535.483   1
   5  -2  24 379.750 483.762   1
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   5  -2  22 1554.32 745.935   1
   5  -2  21 544.070 478.885   1
   5  -2  20 403.492 423.626   1
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   5  -2  17 5762.17 1067.25   1
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   5  -2  13-264.025 422.390   1
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   5  -2  12 3006.43 596.498   3
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   5  -2  11 3389.18 697.220   3
   5  -2  10 3643.72 735.500   3
   5  -2  10 3584.87 788.890   1
   5  -2   9 13618.2 1405.23   1
   5  -2   9 15746.7 1419.40   3
   5   2  -8 12609.4 1428.55   2
   5  -2   8 12541.7 1331.86   1
   5  -2   8 12614.1 1264.80   3
   5   2  -7 7861.64 1148.70   2
   5  -2   7 6134.05 850.122   3
   5   2  -6 1844.64 678.115   2
   5   2  -5 8016.73 1078.57   2
   5   2  -4 1317.31 543.393   2
   5   2  -3 3916.80 726.285   2
   5   2  -2 2072.24 565.548   2
   5   2  -1 3663.50 686.713   2
   5   2   0 4980.42 771.718   2
   5   2   1 4431.07 733.497   2
   5   2   2 2266.06 512.312   2
   5   2   3 2793.02 555.386   2
   5   2   3 4402.32 719.358   1
   5   2   4 534.298 356.309   1
   5   2   4 349.141 269.719   2
   5   2   5 5354.40 852.584   1
   5   2   6 665.702 481.524   1
   5   2   7 6530.62 991.654   1
   5   2   8 11216.2 1313.82   1
   5  -2  -8 13602.3 1631.46   2
   5   2   9 12976.9 1434.70   1
   5  -2  -9 14298.3 1655.49   2
   5  -2 -10 3521.31 849.009   2
   5   2  10 3741.11 810.202   1
   5  -2 -11 1659.28 630.360   2
   5   2  11 1160.60 497.552   1
   5  -2 -12 4129.09 910.509   2
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   5  -3  12 3181.55 688.407   3
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   5   3   6 3678.43 650.115   2
   5   3   7 7055.54 856.019   2
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   5   4  18-540.215 590.418   1
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   5  -4 -21 1893.79 742.260   2
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   5   4  22 654.032 658.431   1
   5   4  23 377.730 571.730   1
   5  -5  12 218.770 405.430   3
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   5  -5  10 874.172 652.653   3
   5  -5   9 794.820 624.514   3
   5  -5   8 1704.96 744.110   3
   5  -5   7 923.763 628.897   3
   5  -5   6 4531.72 1089.89   3
   5  -5   5 2142.08 833.429   3
   5  -5   4 2019.81 885.849   3
   5  -5   3 5671.73 1238.18   3
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   5  -5  -4-36.7733 638.977   3
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   5  -5  -6 4967.66 1185.74   3
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   5  -5 -13 12.2824 451.390   2
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   5  -5 -16 535.874 512.717   2
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   5  -5 -17 2353.49 805.893   2
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   5  -5 -20 828.031 612.860   2
   5  -5 -21 1756.19 743.191   2
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   5  -6  10 915.180 637.734   3
   5  -6   9 295.266 544.748   3
   5  -6   8 607.740 643.496   3
   5  -6   7 913.429 801.344   3
   5  -6   6 2574.55 1054.24   3
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   5  -6   4 985.345 802.010   3
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   5  -7  -3 3121.68 1188.28   3
   5  -7  -4 3025.50 1199.06   3
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   5  -7  -6 1449.80 1027.09   3
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   5  -7 -10-114.177 741.453   2
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   6   0   0 14766.8 1144.69   1
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   6   0  -1 130.414 220.086   1
   6   0   2 66.4726 193.001   1
   6   0  -2-604.838 535.837   2
   6   0  -3 29.1678 439.749   2
   6   0   3 1100.25 418.800   1
   6   0  -4 1028.58 486.587   2
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   6   0  -5 3660.50 818.707   2
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   6   0  -6 652.441 401.537   2
   6   0   6 937.179 486.359   1
   6   0  -7 723.717 454.502   2
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   6   0  -8 952.855 525.173   2
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   6   0 -12 3183.33 902.942   2
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   6   1  -9 802.341 547.628   2
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   6   1  -8 3648.24 841.093   2
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   6   1  -7 2628.38 728.819   2
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   6   1  -6 1366.95 557.836   2
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   6   1  -5 1808.53 585.185   2
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   6   1  -4 1484.70 526.935   2
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   6   1  -3 3763.11 806.842   2
   6   1  -2 978.089 473.866   2
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   6   1  -2 1522.87 374.332   1
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   6   1  -1 612.718 267.955   1
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   6   1   0 846.724 340.420   1
   6   1   1 544.982 294.707   1
   6   1   1 601.312 333.972   2
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   6   1   3 5125.27 825.334   1
   6   1   4 2278.66 574.971   1
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   6   1  12 4969.78 1000.60   1
   6  -1 -12 5356.23 1103.30   2
   6   1  13 856.333 551.163   1
   6  -1 -13 935.925 570.887   2
   6   1  14 679.866 527.874   1
   6  -1 -14 1645.70 741.116   2
   6  -1 -15 5205.74 1114.30   2
   6   1  15 2973.84 863.025   1
   6   1  16 817.264 553.260   1
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   6   1  17 213.005 401.067   1
   6  -1 -17 779.227 633.923   2
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   6  -1 -18 1286.95 705.441   2
   6   1  19 676.424 573.613   1
   6   1  20 1432.68 695.254   1
   6   1  21 503.379 553.737   1
   6   1  22 161.056 462.163   1
   6   1  23 2920.82 1014.69   1
   6   1  24 944.570 771.788   1
   6  -2  24 1665.33 825.524   1
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   6  -2  11 924.840 570.134   1
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   6   2  -9 1943.15 678.022   2
   6   2  -8 3059.99 821.494   2
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   6   2  -7 4528.33 917.093   2
   6   2  -6 512.281 430.581   2
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   6   2   1 403.085 319.368   2
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   6   2   3 3453.58 738.051   2
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   6   2   4 613.600 380.231   2
   6   2   4 1303.97 537.645   1
   6   2   5 697.045 412.843   1
   6   2   5 218.881 268.588   2
   6   2   6 19.1434 322.741   1
   6  -2  -7 5410.61 1216.76   2
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   6  -2  -8 2801.17 872.035   2
   6   2   8 2866.84 763.719   1
   6  -2  -9-301.563 632.062   2
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   6  -2 -11 279.694 470.425   2
   6   2  11 624.743 487.741   1
   6  -2 -12 2891.54 900.493   2
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   6  -2 -15 2371.19 856.902   2
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   6  -2 -16 4664.96 1115.87   2
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   6  -2 -18 1609.44 736.258   2
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   6   2  22 1427.65 743.544   1
   6   2  23 827.611 646.136   1
   6  -3   9 3429.93 841.819   3
   6  -3   8 2140.18 688.694   3
   6  -3   7 499.406 413.128   3
   6  -3   6 717.441 403.140   3
   6  -3   5-368.060 558.177   3
   6   3  -4 9904.39 1289.74   2
   6  -3   4 4564.43 914.048   3
   6   3  -3 1096.95 653.613   2
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   6   3  -1 2361.79 734.348   2
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   6   3   2 1426.77 496.521   2
   6   3   3 294.330 332.018   2
   6   3   4 8927.98 1265.83   1
   6   3   4 9867.18 1163.52   2
   6   3   5 97.9530 372.353   1
   6   3   5 3.20028 245.724   2
   6   3   6 1618.84 604.522   1
   6   3   6 1577.17 498.564   2
   6   3   7 1152.59 459.206   2
   6   3   7 706.551 484.559   1
   6   3   8 2008.34 696.114   1
   6  -3  -8 3745.68 1102.09   2
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   6  -3  -9 5060.41 1242.81   2
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   6  -3 -10 4923.71 1243.97   2
   6   3  10 2939.24 868.336   1
   6  -3 -11-252.169 514.271   2
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   6   3  12 4787.18 1071.26   1
   6  -3 -12 7725.06 1440.53   2
   6  -3 -13 752.948 584.704   2
   6   3  13 182.822 462.361   1
   6  -3 -14 1703.36 713.771   2
   6   3  14 1164.53 622.606   1
   6  -3 -15 1901.90 758.064   2
   6   3  15 1368.26 719.486   1
   6  -3 -16 3332.96 959.306   2
   6   3  16 1371.17 703.461   1
   6  -3 -17 1305.05 718.049   2
   6   3  17 145.246 499.602   1
   6  -3 -18 2429.01 872.784   2
   6   3  18 1800.63 813.157   1
   6  -3 -19 1540.88 743.479   2
   6   3  19 729.426 649.875   1
   6  -3 -20 4182.11 1105.21   2
   6   3  20 4145.09 1163.22   1
   6   3  21 179.744 485.226   1
   6  -4   9 2497.64 881.849   3
   6  -4   8 1957.95 802.042   3
   6  -4   7 5466.79 1193.38   3
   6  -4   6 624.343 600.415   3
   6  -4   5 346.857 433.816   3
   6  -4   4 375.237 398.654   3
   6  -4   3-329.889 531.174   3
   6  -4   2 370.481 469.333   3
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   6  -4   0-655.596 681.883   3
   6  -4  -1-460.546 724.096   3
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   6  -4  -9 1530.01 876.129   2
   6  -4 -10-228.107 668.553   2
   6   4  10-181.929 494.386   1
   6  -4 -11-310.949 696.459   2
   6   4  11-276.404 495.854   1
   6  -4 -12 129.077 472.710   2
   6   4  12 13.0090 449.384   1
   6  -4 -13-128.323 613.469   2
   6   4  13-484.266 613.167   1
   6  -4 -14 664.221 483.051   2
   6   4  14 253.939 441.882   1
   6  -4 -15 412.557 414.877   2
   6   4  15 263.339 523.721   1
   6  -4 -16 7.34631 447.414   2
   6   4  16-168.063 527.996   1
   6  -4 -17 1577.09 777.437   2
   6   4  17 847.729 772.679   1
   6  -4 -18 825.586 712.174   2
   6   4  18 368.061 685.852   1
   6  -4 -19 7089.02 1408.32   2
   6   4  19 6210.64 1556.14   1
   6  -4 -20 1155.68 682.388   2
   6  -5   8 2097.63 863.488   3
   6  -5   7 2481.98 902.451   3
   6  -5   6 1107.25 686.638   3
   6  -5   5 1444.17 747.351   3
   6  -5   4 1648.10 817.912   3
   6  -5   3 997.925 771.103   3
   6  -5   2 763.561 694.208   3
   6  -5   1 1230.04 693.187   3
   6  -5   0 1050.14 736.081   3
   6  -5  -1 1054.38 731.539   3
   6  -5  -2-363.784 716.473   3
   6  -5  -3 1099.12 726.532   3
   6  -5  -4 784.614 567.797   3
   6  -5  -5 389.985 596.286   3
   6  -5  -6-266.642 725.187   3
   6  -5  -7 821.818 651.621   3
   6  -5  -8-209.079 714.319   3
   6  -5  -9-437.105 800.783   3
   6  -5  -9 867.132 757.843   2
   6  -5 -10-235.782 776.208   2
   6  -5 -11-414.915 787.026   2
   6  -5 -12-583.019 769.340   2
   6   5  12-144.914 648.028   1
   6  -5 -12-1592.33 1044.30   3
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   6  -5 -13-200.757 563.356   2
   6   5  14-220.736 624.462   1
   6  -5 -14-17.8166 487.577   2
   6   5  15 2692.57 1145.86   1
   6  -5 -15 2955.25 1030.78   2
   6   5  16 1924.18 1013.68   1
   6  -5 -16 1852.83 866.844   2
   6  -5 -17 1856.71 836.823   2
   6  -6   8 767.976 820.153   3
   6  -6   7 1027.09 816.074   3
   6  -6   6 1113.42 880.063   3
   6  -6   5 2388.51 1026.85   3
   6  -6   4 2160.03 1071.36   3
   6  -6   3 2063.71 1005.31   3
   6  -6   2 1694.38 1009.94   3
   6  -6   1 2023.57 1002.59   3
   6  -6   0 1208.76 845.142   3
   6  -6  -1 1558.44 996.349   3
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   6  -6  -3 615.387 792.511   3
   6  -6  -4 1552.06 847.969   3
   6  -6  -5 1116.88 827.440   3
   6  -6  -6 520.117 645.166   3
   6  -6  -7-162.902 627.781   3
   6  -6 -10-1043.98 952.266   2
   6  -6 -11-518.412 971.309   2
   6  -6 -12-454.224 769.641   2
   6  -6 -13 936.351 843.609   2
   6  -7   7 0.30528 656.036   3
   6  -7   6 527.325 814.513   3
   6  -7   5 438.800 810.655   3
   6  -7   4 990.483 889.580   3
   7   0   0-299.975 433.193   2
   7   0  -1-313.806 489.224   2
   7   0  -2 571.228 400.312   2
   7   0  -3 11.0581 389.184   2
   7   0  -4-101.987 363.687   2
   7   0  -5 226.952 403.586   2
   7   0  -6 1138.78 558.360   2
   7   0  -7-144.198 439.553   2
   7   0  -8 251.450 389.040   2
   7   0   8 90.2330 319.990   1
   7   0  -9 1624.23 683.757   2
   7   0   9 951.066 485.235   1
   7   0 -10 117.193 383.869   2
   7   0  10 100.854 309.313   1
   7   0 -11 1594.73 759.136   2
   7   0  11 1106.33 543.915   1
   7   0 -12 1053.88 627.031   2
   7   0  12 486.535 448.006   1
   7   0 -13 1358.54 725.717   2
   7   0  13 512.571 478.067   1
   7   0 -14 1893.14 784.798   2
   7   0  14 1167.46 598.880   1
   7   0 -15 2035.90 820.877   2
   7   0  15 120.508 369.436   1
   7   0  16 131.733 362.710   1
   7   0  17 970.155 633.050   1
   7   0  18 1187.03 623.815   1
   7   0  19-13.4196 372.099   1
   7   0  20 148.709 442.574   1
   7   0  21 396.243 513.189   1
   7  -1  21 270.672 516.320   1
   7  -1  20 124.707 438.486   1
   7  -1  19 550.705 532.463   1
   7  -1  18 390.351 514.524   1
   7  -1  17 283.906 453.402   1
   7  -1  16 382.596 459.484   1
   7  -1  15 832.463 531.700   1
   7  -1  14 824.108 578.687   1
   7  -1  13 698.035 488.952   1
   7  -1  12 1118.69 522.401   1
   7   1 -12 2256.71 797.663   2
   7  -1  11 542.017 425.553   1
   7   1 -11 1389.29 737.462   2
   7  -1  10 523.438 386.674   1
   7   1 -10 1411.68 678.447   2
   7   1  -9 341.262 404.165   2
   7   1  -8 1024.78 569.356   2
   7   1  -7 244.334 366.606   2
   7   1  -6 111.053 315.317   2
   7   1  -5 302.954 392.732   2
   7   1  -4 29.5880 341.433   2
   7   1  -3 2224.05 707.194   2
   7   1  -2 2798.66 785.942   2
   7   1  -1 351.908 423.943   2
   7   1   0 3239.80 820.485   2
   7   1   1 409.377 418.427   2
   7   1   2 2276.79 703.671   2
   7   1   3 2554.67 726.517   2
   7  -1  -3 3612.20 1013.00   2
   7  -1  -4-26.4600 447.092   2
   7  -1  -5 332.925 433.260   2
   7  -1  -6-340.633 497.386   2
   7   1   7 427.473 392.977   1
   7  -1  -7-296.111 590.874   2
   7   1   8 1581.72 625.361   1
   7  -1  -8 771.964 565.768   2
   7   1   9 523.972 465.682   1
   7  -1  -9-278.436 550.183   2
   7   1  10 845.934 530.145   1
   7  -1 -10 146.628 433.311   2
   7   1  11 612.025 482.776   1
   7  -1 -11 501.193 601.565   2
   7   1  12 1147.43 579.745   1
   7  -1 -12 1547.23 749.391   2
   7   1  13 927.748 600.770   1
   7  -1 -13 840.888 603.740   2
   7   1  14 1215.62 670.824   1
   7  -1 -14 1146.92 651.795   2
   7   1  15 675.524 533.296   1
   7  -1 -15 1477.61 706.411   2
   7   1  16 332.012 484.354   1
   7  -1 -16 1543.16 747.603   2
   7  -1 -17 1025.91 728.077   2
   7   1  17 434.715 540.836   1
   7   1  18 427.382 559.449   1
   7   1  19 1406.47 754.443   1
   7   1  20-143.067 455.611   1
   7   2  -9 1754.24 685.810   2
   7   2  -8 648.378 539.547   2
   7   2  -7 1274.75 582.750   2
   7   2  -6 710.163 504.661   2
   7   2  -5 405.740 435.451   2
   7   2  -4 465.197 442.796   2
   7   2  -3 357.671 400.955   2
   7   2  -2 189.571 336.031   2
   7   2  -1 316.893 372.998   2
   7   2   0 31.8140 279.152   2
   7   2   1 413.326 373.244   2
   7   2   2-324.882 389.873   2
   7   2   3 108.053 286.208   2
   7   2   4-24.8693 342.784   2
   7   2   5-97.1275 409.998   2
   7   2   5 221.459 355.443   1
   7  -2  -5-281.671 682.348   2
   7  -2  -6 151.798 607.107   2
   7   2   6 14.3859 316.878   2
   7   2   6 512.848 424.605   1
   7   2   7 159.451 347.713   2
   7  -2  -7 449.761 557.352   2
   7   2   7 783.377 520.688   1
   7  -2  -8 168.478 517.296   2
   7   2   8 212.312 369.752   1
   7   2   8 99.6450 351.494   2
   7  -2  -9 359.474 548.799   2
   7   2   9 630.571 476.635   1
   7  -2 -10 1126.42 733.819   2
   7   2  10 619.258 518.066   1
   7  -2 -11 1133.99 658.545   2
   7   2  11 988.803 592.258   1
   7  -2 -12 227.291 370.230   2
   7   2  12 292.449 403.449   1
   7  -2 -13 797.028 584.831   2
   7   2  13 609.076 534.076   1
   7  -2 -14 330.526 472.490   2
   7   2  14 533.383 518.103   1
   7  -2 -15 1977.09 909.506   2
   7   2  15 1118.35 647.627   1
   7   2  16 152.799 513.029   1
   7   2  17 40.2119 422.990   1
   7   2  18 469.669 559.327   1
   7   2  19 124.233 498.558   1
   7  -3   5 655.527 430.034   3
   7   3  -4 1654.16 637.469   2
   7  -3   4-580.574 486.712   3
   7   3  -3 1017.05 555.566   2
   7  -3   3-1143.48 585.395   3
   7   3  -2 1353.96 623.257   2
   7   3  -1 544.333 419.125   2
   7   3   0 420.918 422.447   2
   7   3   1 218.415 412.334   2
   7   3   2 1553.01 571.065   2
   7   3   3 878.001 492.137   2
   7   3   5 1332.56 617.213   1
   7   3   6 2719.14 841.227   1
   7  -3  -6 2576.34 990.202   2
   7  -3  -7 6.52306 658.558   2
   7   3   7 875.136 588.295   1
   7  -3  -8 841.142 658.528   2
   7   3   8 1107.87 587.624   1
   7  -3  -9 1256.64 810.284   2
   7   3   9 799.936 557.439   1
   7  -3 -10 176.030 560.170   2
   7   3  10-16.5023 360.707   1
   7  -3 -11-319.037 608.864   2
   7   3  11-97.9588 410.630   1
   7  -3 -12 370.329 598.672   2
   7   3  12 418.550 485.669   1
   7  -3 -13 1131.60 761.383   2
   7   3  13 928.460 630.291   1
   7   3  14 1132.66 679.514   1
   7   3  15-0.78442 401.424   1
   7   3  16 1076.89 689.146   1
   7   3  17 83.0188 465.605   1
   7  -4   4-749.573 617.590   3
   7  -4   3-789.414 647.220   3
   7  -4   2-490.906 580.643   3
   7  -4   1-1753.05 804.449   3
   7  -4  -1-1667.84 797.192   3
   7  -4  -2-1231.59 875.706   3
   7   4   4-51.0935 331.743   1
   7   4   5 213.559 401.379   1
   7   4   6 2014.86 799.871   1
   7   4   7 114.301 426.780   1
   7  -4  -7 590.839 826.859   2
   7  -4  -8-632.783 954.180   2
   7   4   8 29.8071 366.082   1
   7  -4  -9-283.707 839.514   2
   7   4   9 111.006 381.234   1
   7   4  10 5.69408 426.672   1
   7   4  11-517.813 542.548   1
   7   4  12 223.225 500.785   1
   7   4  13-1.42014 400.919   1
   7   4  14-3.51816 471.033   1
   7   4  15-216.636 484.848   1
   7  -5   4 737.203 798.427   3
   7  -5   3 521.672 722.305   3
   7  -5   2 311.007 658.836   3
   7  -5   1-109.803 543.552   3
   7  -5   0 107.588 552.012   3
   7  -5  -1-1042.82 747.451   3
   7  -5  -2-549.238 654.419   3
   7  -5  -3-1122.60 783.562   3
   7  -5  -4-983.284 774.547   3
   7  -5  -5 3030.32 1042.68   3
   7   5   7 211.949 418.426   1
   7   5   8 102.055 386.244   1
   7   5   9-692.496 574.395   1
   7   5  10 430.924 584.693   1
   7   5  11 102.396 459.951   1
   7  -6   3 1423.68 1018.94   3
   8   0   0 699.826 527.682   2
   8   0   1-888.360 570.802   2
   8   0  -1-360.281 453.407   2
   8   0   2-780.597 563.801   2
   8   0  -2 62.0032 338.335   2
   8   0  -3-381.035 464.504   2
   8   0   3-347.627 445.068   2
   8   0  -4 413.214 483.789   2
   8   0  -5 228.914 375.833   2
   8   0  -6 47.1791 367.994   2
   8   0  -7 68.2035 428.368   2
   8   0  -8 95.3479 406.921   2
   8   1  -9 2712.53 908.454   2
   8   1  -8 542.737 547.775   2
   8   1  -7 300.312 437.403   2
   8   1  -6 93.2024 362.989   2
   8   1  -5 429.468 502.718   2
   8   1  -4 72.6657 359.067   2
   8   1  -3 38.6319 317.119   2
   8   1  -2 103.436 383.496   2
   8   1  -1 1620.87 709.010   2
   8   1   0 110.575 449.872   2
   8  -1   0-553.998 551.813   2
   8  -1  -1 2407.08 893.651   2
   8   1   1 2092.54 783.482   2
   8  -1  -2-777.241 591.665   2
   8   1   2-457.761 466.681   2
   8  -1  -3-1128.86 700.013   2
   8   1   3-500.399 478.135   2
   8   1   4 9.59208 424.854   2
   8  -1  -4 268.826 394.973   2
   8   1   5-523.808 490.049   2
   8  -1  -5-687.225 614.398   2
   8   1   6-926.027 582.781   2
   8   2  -8 948.363 658.570   2
   8   2  -7 438.244 557.806   2
   8   2  -6 707.897 569.806   2
   8   2  -5 767.646 577.076   2
   8   2  -4 757.672 569.519   2
   8   2  -3 565.396 505.507   2
   8   2  -2 255.828 421.757   2
   8   2  -1 224.565 389.018   2
   8   2   0 223.638 388.047   2
   8   2   1-148.420 340.890   2
   8   2   2-2.36934 305.391   2
   8   2   3-349.141 401.113   2
   8   2   4 405.958 431.874   2
   8  -4   0-1365.33 799.052   3
   8  -4  -1-1507.76 820.032   3
   8  -4  -2-1693.97 864.722   3
   0   0   0    0.00    0.00   0
TITL RKBN-164 in P2(1)2(1)2(1)
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 0.71073   6.440491   7.266020  28.081369  90.0000  90.0000  90.0000
ZERR    3.00   0.000944   0.001354   0.003711   0.0000   0.0000   0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM  x+1/2,-y+1/2,-z
SFAC C H N O
UNIT 66.00 60.00 9.00 12.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              8197
_shelx_res_file
;
TITL RKBN-164 in P2(1)2(1)2(1)
    shelx.res
    created by SHELXL-2018/3 at 13:03:14 on 17-Nov-2018
CELL  0.71073   6.4405   7.2660  28.0814   90.000   90.000   90.000
ZERR     4.00   0.0009   0.0014   0.0037    0.000    0.000    0.000
LATT  -1
SYMM  1/2 - X, - Y, 1/2 + Z
SYMM  1/2 + X, 1/2 - Y, - Z
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    CL
UNIT  52 48 12 8 4
MERG   2
OMIT    -3.00  52.00
FMAP   2
PLAN   20
ACTA
BOND   $H
CONF
L.S.   4
WGHT    0.049200    0.299100
EXTI    0.007133
FVAR       6.11641
CL1   5    0.700458    0.785014    0.114740    11.00000    0.09990    0.06031 =
         0.05148    0.00576    0.02596   -0.01305
O1    4    0.831671    1.326461   -0.169370    11.00000    0.03838    0.09472 =
         0.05657    0.01894    0.00436   -0.00166
O2    4    1.525834    1.097361   -0.121649    11.00000    0.03715    0.06620 =
         0.04345   -0.00475    0.00635   -0.00785
N1    3    1.002392    1.180692   -0.090434    11.00000    0.03581    0.04524 =
         0.03469    0.00168    0.00850    0.00104
N2    3    1.117909    1.233089   -0.129551    11.00000    0.03011    0.04590 =
         0.03787    0.00629    0.00732    0.00089
AFIX  43
H2    2    1.251082    1.224610   -0.129120    11.00000   -1.20000
AFIX   0
N3    3    1.383844    1.396317   -0.293998    11.00000    0.06139    0.06801 =
         0.03707    0.00832    0.00105   -0.00639
C1    1    1.020345    1.296990   -0.167996    11.00000    0.03359    0.04539 =
         0.04278    0.00562    0.00621   -0.00916
C2    1    1.151460    1.331981   -0.210957    11.00000    0.03346    0.04495 =
         0.03427    0.00732    0.00003   -0.00105
C3    1    1.068305    1.299402   -0.255599    11.00000    0.04342    0.06728 =
         0.04731    0.00274   -0.00479   -0.01360
AFIX  43
H3    2    0.933810    1.254560   -0.258866    11.00000   -1.20000
AFIX   0
C4    1    1.189107    1.334826   -0.295261    11.00000    0.06348    0.08305 =
         0.03862    0.00299   -0.01133   -0.00906
AFIX  43
H4    2    1.130033    1.314197   -0.325006    11.00000   -1.20000
AFIX   0
C5    1    1.459739    1.425186   -0.250566    11.00000    0.04402    0.05430 =
         0.04558    0.00991    0.00470   -0.01096
AFIX  43
H5    2    1.593842    1.471847   -0.248316    11.00000   -1.20000
AFIX   0
C6    1    1.355361    1.391413   -0.208740    11.00000    0.03991    0.05077 =
         0.03760    0.00329   -0.00347   -0.00491
AFIX  43
H6    2    1.420595    1.408204   -0.179516    11.00000   -1.20000
AFIX   0
C7    1    1.105318    1.131988   -0.053857    11.00000    0.03581    0.03760 =
         0.04169   -0.00353    0.00830   -0.00082
AFIX  43
H7    2    1.248760    1.146679   -0.053660    11.00000   -1.20000
AFIX   0
C8    1    1.002888    1.053742   -0.012328    11.00000    0.03484    0.03056 =
         0.03519   -0.00465    0.00669   -0.00170
C9    1    1.106364    1.038085    0.030814    11.00000    0.04699    0.04498 =
         0.04091   -0.00282   -0.00148   -0.00029
AFIX  43
H9    2    1.240781    1.083767    0.033398    11.00000   -1.20000
AFIX   0
C10   1    1.015748    0.956928    0.069852    11.00000    0.06301    0.04195 =
         0.03417   -0.00308    0.00575    0.00092
AFIX  43
H10   2    1.087477    0.947944    0.098500    11.00000   -1.20000
AFIX   0
C11   1    0.815452    0.888699    0.065739    11.00000    0.05710    0.03481 =
         0.03979   -0.00074    0.02009    0.00051
C12   1    0.707705    0.905489    0.024159    11.00000    0.04097    0.04165 =
         0.05125   -0.00381    0.00523   -0.01074
AFIX  43
H12   2    0.571976    0.862446    0.022230    11.00000   -1.20000
AFIX   0
C13   1    0.799288    0.986093   -0.015059    11.00000    0.04600    0.03647 =
         0.03864    0.00333    0.00002   -0.00426
AFIX  43
H13   2    0.725653    0.995608   -0.043441    11.00000   -1.20000
AFIX   0
H1O   2    1.626313    1.161125   -0.123764    11.00000    0.05729
H2O   2    1.531407    1.017002   -0.143933    11.00000    0.10282
HKLF 4
REM  RKBN-164 in P2(1)2(1)2(1)
REM wR2 = 0.1475, GooF = S = 1.016, Restrained GooF = 1.016 for all data
REM R1 = 0.0666 for 1471 Fo > 4sig(Fo) and 0.1153 for all 2323 data
REM 181 parameters refined using 0 restraints
END
WGHT      0.0494      0.3084
REM Highest difference peak  0.229,  deepest hole -0.246,  1-sigma level  0.053
Q1    1   0.7215  0.9584  0.0489  11.00000  0.05    0.19
Q2    1   0.4989  0.8730  0.1416  11.00000  0.05    0.18
Q3    1   1.1871  1.0977 -0.0572  11.00000  0.05    0.18
Q4    1   0.8109  0.8786  0.1488  11.00000  0.05    0.18
Q5    1   0.8199  0.8234  0.0418  11.00000  0.05    0.18
Q6    1   1.3332  1.0116 -0.1348  11.00000  0.05    0.18
Q7    1   0.8074  0.8732  0.0882  11.00000  0.05    0.17
Q8    1   1.4589  1.4418 -0.3209  11.00000  0.05    0.17
Q9    1   0.8798  1.2975 -0.0980  11.00000  0.05    0.17
Q10   1   0.8471  1.2561 -0.2480  11.00000  0.05    0.16
Q11   1   1.0455  0.7693  0.0919  11.00000  0.05    0.16
Q12   1   1.2166  1.1398 -0.1335  11.00000  0.05    0.16
Q13   1   0.6366  1.0773 -0.0473  11.00000  0.05    0.16
Q14   1   1.0267  1.1522 -0.1497  11.00000  0.05    0.16
Q15   1   1.5516  1.3068 -0.3130  11.00000  0.05    0.16
Q16   1   1.6317  1.5011 -0.2321  11.00000  0.05    0.16
Q17   1   0.5737  0.6968  0.1444  11.00000  0.05    0.16
Q18   1   1.4941  1.1108  0.0031  11.00000  0.05    0.16
Q19   1   1.2694  1.5851 -0.1792  11.00000  0.05    0.16
Q20   1   0.4820  0.8706  0.0817  11.00000  0.05    0.16
;
_shelx_res_checksum              67645
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Cl Cl1 0.7005(3) 0.7850(3) 0.11474(6) 0.0706(7) Uani d 1
O O1 0.8317(7) 1.3265(8) -0.16937(15) 0.0632(16) Uani d 1
O O2 1.5258(8) 1.0974(9) -0.12165(18) 0.0489(13) Uani d 1
N N1 1.0024(8) 1.1807(7) -0.09043(16) 0.0386(13) Uani d 1
N N2 1.1179(7) 1.2331(8) -0.12955(15) 0.0380(14) Uani d 1
H H2 1.251082 1.224610 -0.129120 0.046 Uiso calc 1
N N3 1.3838(9) 1.3963(9) -0.29400(19) 0.0555(17) Uani d 1
C C1 1.0203(10) 1.2970(10) -0.1680(2) 0.0406(16) Uani d 1
C C2 1.1515(9) 1.3320(9) -0.2110(2) 0.0376(16) Uani d 1
C C3 1.0683(10) 1.2994(11) -0.2556(2) 0.0527(19) Uani d 1
H H3 0.933810 1.254560 -0.258866 0.063 Uiso calc 1
C C4 1.1891(12) 1.3348(11) -0.2953(2) 0.062(2) Uani d 1
H H4 1.130033 1.314197 -0.325006 0.074 Uiso calc 1
C C5 1.4597(10) 1.4252(10) -0.2506(2) 0.0480(18) Uani d 1
H H5 1.593842 1.471847 -0.248316 0.058 Uiso calc 1
C C6 1.3554(9) 1.3914(10) -0.2087(2) 0.0428(17) Uani d 1
H H6 1.420595 1.408204 -0.179516 0.051 Uiso calc 1
C C7 1.1053(10) 1.1320(9) -0.0539(2) 0.0384(16) Uani d 1
H H7 1.248760 1.146679 -0.053660 0.046 Uiso calc 1
C C8 1.0029(9) 1.0537(9) -0.01233(19) 0.0335(15) Uani d 1
C C9 1.1064(10) 1.0381(10) 0.0308(2) 0.0443(17) Uani d 1
H H9 1.240781 1.083767 0.033398 0.053 Uiso calc 1
C C10 1.0157(12) 0.9569(10) 0.0699(2) 0.0464(18) Uani d 1
H H10 1.087477 0.947944 0.098500 0.056 Uiso calc 1
C C11 0.8155(11) 0.8887(9) 0.0657(2) 0.0439(17) Uani d 1
C C12 0.7077(10) 0.9055(9) 0.0242(2) 0.0446(17) Uani d 1
H H12 0.571976 0.862446 0.022230 0.054 Uiso calc 1
C C13 0.7993(10) 0.9861(9) -0.0151(2) 0.0404(16) Uani d 1
H H13 0.725653 0.995608 -0.043441 0.048 Uiso calc 1
H H1O 1.626(11) 1.161(10) -0.124(2) 0.06(3) Uiso d 1
H H2O 1.531(15) 1.017(12) -0.144(3) 0.10(4) Uiso d 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
Cl1 0.0999(15) 0.0603(13) 0.0515(10) -0.0130(13) 0.0260(11) 0.0058(10)
O1 0.038(3) 0.095(5) 0.057(3) -0.002(3) 0.004(2) 0.019(3)
O2 0.037(3) 0.066(4) 0.043(3) -0.008(3) 0.006(2) -0.005(3)
N1 0.036(3) 0.045(4) 0.035(3) 0.001(3) 0.008(2) 0.002(3)
N2 0.030(2) 0.046(4) 0.038(3) 0.001(3) 0.007(2) 0.006(3)
N3 0.061(4) 0.068(5) 0.037(3) -0.006(4) 0.001(3) 0.008(3)
C1 0.034(3) 0.045(4) 0.043(4) -0.009(4) 0.006(3) 0.006(3)
C2 0.033(3) 0.045(5) 0.034(3) -0.001(3) 0.000(3) 0.007(3)
C3 0.043(4) 0.067(5) 0.047(4) -0.014(4) -0.005(3) 0.003(4)
C4 0.063(5) 0.083(7) 0.039(4) -0.009(5) -0.011(4) 0.003(4)
C5 0.044(4) 0.054(5) 0.046(4) -0.011(4) 0.005(4) 0.010(4)
C6 0.040(4) 0.051(5) 0.038(3) -0.005(4) -0.003(3) 0.003(3)
C7 0.036(3) 0.038(4) 0.042(3) -0.001(3) 0.008(3) -0.004(3)
C8 0.035(3) 0.031(4) 0.035(3) -0.002(3) 0.007(3) -0.005(3)
C9 0.047(4) 0.045(4) 0.041(4) 0.000(3) -0.001(3) -0.003(3)
C10 0.063(4) 0.042(4) 0.034(4) 0.001(4) 0.006(4) -0.003(3)
C11 0.057(4) 0.035(4) 0.040(4) 0.001(4) 0.020(4) -0.001(3)
C12 0.041(3) 0.042(4) 0.051(4) -0.011(4) 0.005(4) -0.004(3)
C13 0.046(4) 0.036(4) 0.039(3) -0.004(4) 0.000(3) 0.003(3)
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'
Cl Cl 0.1484 0.1585 '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
H1O O2 H2O 108(8)
C7 N1 N2 116.0(5)
C1 N2 N1 119.1(4)
C1 N2 H2 120.4
N1 N2 H2 120.4
C5 N3 C4 115.0(6)
O1 C1 N2 123.4(5)
O1 C1 C2 120.1(6)
N2 C1 C2 116.5(5)
C6 C2 C3 117.5(6)
C6 C2 C1 123.6(5)
C3 C2 C1 118.9(5)
C4 C3 C2 118.7(6)
C4 C3 H3 120.7
C2 C3 H3 120.7
N3 C4 C3 124.8(6)
N3 C4 H4 117.6
C3 C4 H4 117.6
N3 C5 C6 125.1(6)
N3 C5 H5 117.4
C6 C5 H5 117.4
C5 C6 C2 118.8(6)
C5 C6 H6 120.6
C2 C6 H6 120.6
N1 C7 C8 121.3(5)
N1 C7 H7 119.4
C8 C7 H7 119.4
C9 C8 C13 117.9(6)
C9 C8 C7 120.9(6)
C13 C8 C7 121.1(5)
C10 C9 C8 121.8(6)
C10 C9 H9 119.1
C8 C9 H9 119.1
C9 C10 C11 118.8(7)
C9 C10 H10 120.6
C11 C10 H10 120.6
C12 C11 C10 120.8(6)
C12 C11 Cl1 120.0(5)
C10 C11 Cl1 119.1(5)
C11 C12 C13 120.3(6)
C11 C12 H12 119.9
C13 C12 H12 119.9
C12 C13 C8 120.3(6)
C12 C13 H13 119.8
C8 C13 H13 119.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C11 1.735(6)
O1 C1 1.234(7)
O2 H1O 0.80(7)
O2 H2O 0.86(8)
N1 C7 1.273(7)
N1 N2 1.380(6)
N2 C1 1.333(7)
N2 H2 0.8600
N3 C5 1.331(8)
N3 C4 1.332(8)
C1 C2 1.494(8)
C2 C6 1.384(8)
C2 C3 1.384(8)
C3 C4 1.383(9)
C3 H3 0.9300
C4 H4 0.9300
C5 C6 1.375(8)
C5 H5 0.9300
C6 H6 0.9300
C7 C8 1.455(8)
C7 H7 0.9300
C8 C9 1.387(8)
C8 C13 1.402(8)
C9 C10 1.375(8)
C9 H9 0.9300
C10 C11 1.387(9)
C10 H10 0.9300
C11 C12 1.364(8)
C12 C13 1.380(8)
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
O2 H1O O1 1_655 0.80(7) 2.19(7) 2.907(7) 149(6) y
N2 H2 O2 1_555 0.86 2.01 2.814(7) 156 y
O2 H2O N3 4_844 0.87(8) 2.02(9) 2.841(8) 158(8) y
C4 H4 Cl1 2_674 0.93 2.81 3.667(7) 153 y
C5 H5 Cg1 4_745 0.93 2.98 3.6350(7) 129 y
C12 H12 Cg2 3_465 0.93 2.99 3.6489(7) 129 y
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
C7 N1 N2 C1 -175.7(6)
N1 N2 C1 O1 6.1(11)
N1 N2 C1 C2 -173.5(6)
O1 C1 C2 C6 146.9(7)
N2 C1 C2 C6 -33.4(10)
O1 C1 C2 C3 -34.8(11)
N2 C1 C2 C3 144.9(7)
C6 C2 C3 C4 -2.6(11)
C1 C2 C3 C4 179.0(7)
C5 N3 C4 C3 -0.7(12)
C2 C3 C4 N3 1.1(12)
C4 N3 C5 C6 2.0(11)
N3 C5 C6 C2 -3.7(11)
C3 C2 C6 C5 3.8(10)
C1 C2 C6 C5 -177.9(6)
N2 N1 C7 C8 -172.8(5)
N1 C7 C8 C9 -165.9(7)
N1 C7 C8 C13 16.4(10)
C13 C8 C9 C10 0.9(10)
C7 C8 C9 C10 -177.0(6)
C8 C9 C10 C11 0.1(11)
C9 C10 C11 C12 -1.6(10)
C9 C10 C11 Cl1 179.7(5)
C10 C11 C12 C13 2.0(10)
Cl1 C11 C12 C13 -179.3(5)
C11 C12 C13 C8 -0.9(10)
C9 C8 C13 C12 -0.5(9)
C7 C8 C13 C12 177.3(6)

_cod_database_fobs_code 1550313