#------------------------------------------------------------------------------
#$Date: 2024-08-31 05:05:18 +0300 (Sat, 31 Aug 2024) $
#$Revision: 294313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023244.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_2023244
loop_
_publ_author_name
'Seidel, R\"udiger W.'
'Kolev, Tsonko M.'
_publ_section_title
;
 Crystal structure of propane-1,3-diaminium squarate dihydrate
;
_journal_coeditor_code           PK2708
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              973
_journal_page_last               975
_journal_paper_doi               10.1107/S2056989024008235
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C3 H12 N2 2+, C4 O4 2-, 2H2 O'
_chemical_formula_moiety         'C3 H12 N2 2+, C4 O4 2-, 2(H2 O)'
_chemical_formula_sum            'C7 H16 N2 O6'
_chemical_formula_weight         224.22
_chemical_name_common
;
Propane-1,3-diaminium squarate dihydrate
;
_chemical_name_systematic
;
Propane-1,3-diaminium 3,4-dioxocyclobutene-1,2-diolate dihydrate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           100
_space_group_name_Hall           'P 4 -2ab'
_space_group_name_H-M_alt        'P 4 b m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2716(2)
_cell_length_b                   11.2716(2)
_cell_length_c                   4.33100(10)
_cell_measurement_reflns_used    5992
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.6740
_cell_measurement_theta_min      3.5970
_cell_volume                     550.249(19)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis system (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2018)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      105(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            11463
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.857
_diffrn_reflns_theta_min         3.615
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[ABSPACK in CrysAlisPro (Rigaku OD, 2023)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.131
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 298 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         745
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                721
_reflns_number_total             745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2708.cif
_cod_data_source_block           I
_cod_original_cell_volume        550.25(2)
_cod_database_code               2023244
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_file
;
   0   0  -5 628.783 194.840   6
   0   0  -5 217.935 142.707   9
   0   0  -4 106345. 1808.76   6
   0   0  -4 110996. 1832.22   9
   0   0  -3 129720. 1674.38   6
   0   0  -3 135180. 1443.99  12
   0   0  -3 131711. 1690.49   9
   0   0  -2 99726.9 1176.70   6
   0   0  -2 100435. 1007.77  12
   0   0  -2 100033. 1172.83   9
   0   0  -1 353950. 1538.34   6
   0   0  -1 346744. 1523.80   9
   0   0   1 352957. 1532.60   5
   0   0   1 352774. 1169.91   7
   0   0   1 343036. 1317.05  12
   0   0   1 351761. 1467.53  11
   0   0   2 101060. 882.519   7
   0   0   2 98178.4 1160.78   5
   0   0   2 98547.6 1114.01  11
   0   0   3 129688. 1679.70   5
   0   0   3 128485. 1228.26   7
   0   0   3 130515. 1598.63  11
   0   0   4 110746. 1849.98   5
   0   0   4 106392. 1723.65  11
   0   0   5 206.679 146.989   5
   0   0   5 690.889 179.540  11
   1   0  -5 118.762 126.472   6
   0   1  -5-29.1218 142.527   6
  -1   0  -5-158.480 160.906   6
   0  -1  -5 6.06305 125.905   6
   1   0  -5 413.639 196.744   9
  -1   0  -5 106.064 124.544   9
   0   1  -5 346.069 183.477   9
   0  -1  -5 104.075 141.898   9
   0   1  -4 149.782 127.928   6
   0  -1  -4 14.2503 89.2758   6
   1   0  -4-56.2106 93.3280   6
  -1   0  -4-98.9831 120.028   6
   0   1  -4 18.6667 80.3864  12
   1   0  -4-105.922 152.013   9
  -1   0  -4 55.3843 116.597   9
   0  -1  -4 35.0673 107.091   9
   0   1  -4 59.4035 110.906   9
   1   0  -3 61.3371 78.8878   6
   0   1  -3-39.8238 85.0775   6
   0  -1  -3-208.065 124.977   6
  -1   0  -3 17.0245 69.6431   6
   1   0  -3-5.84336 28.9467   1
   0   1  -3 8.42212 15.4668   1
  -1   0  -3 24.7662 64.5474  12
   0   1  -3-97.7722 83.2144  12
   1   0  -3 104.506 93.2208  12
   0   1  -3-0.63453 86.8414   9
   0  -1  -3-19.6197 99.1884   9
  -1   0  -3 65.6523 108.407   9
   1   0  -3-68.5565 101.170   9
  -1   0  -2 33.1036 55.7895   6
   0  -1  -2 114.404 86.6312   6
   0   1  -2-5.54894 55.1333   6
   1   0  -2 60.3935 72.2025   6
   1   0  -2 16.3942 30.4445   1
   0   1  -2 16.6735 53.3052  12
   1   0  -2-14.7681 60.5747  12
  -1   0  -2 88.4095 52.3216  12
   0  -1  -2 16.3704 72.2213   9
   1   0  -2 167.115 85.3466   9
  -1   0  -2 58.3999 67.5257   9
   0   1  -2-103.875 95.1013   9
  -1   0  -1 77.5493 51.3091   6
   0   1  -1 215.116 41.0891   7
   0   1  -1 101.736 52.3847   6
   0  -1  -1 139.171 57.7640   6
   1   0  -1 80.1366 57.0569   6
   1   0  -1 76.2190 45.0527   7
   1   0  -1 142.653 37.5432  11
  -1   0  -1 108.224 36.7217  12
   0  -1  -1 143.558 46.3810  11
   0   1  -1 127.288 45.3315  12
   1   0  -1 212.111 71.0006  12
   0   1  -1 98.3812 56.7164   9
   0  -1  -1 31.0970 44.8549   9
   1   0  -1 108.087 59.9658   9
  -1   0  -1 116.692 57.0849   9
  -1   0   1 99.4564 45.4658   7
   0  -1   1 109.410 36.0559   7
   1   0   1 109.186 36.0802  12
   0   1   1 184.055 49.2989  11
  -1   0   1 112.884 45.5695  11
   1   0   1 97.4058 41.9310  11
   0  -1   1 102.787 49.7673  11
   0  -1   1 127.486 59.8896   5
  -1   0   1 184.085 57.0331   5
   0   1   1 176.636 32.1488   1
   0   1   1 192.267 61.4215   5
   1   0   1 67.8374 52.9483   5
  -1   0   2-10.3732 45.3090   7
   0   1   2 105.260 51.5260   7
   0  -1   2 40.6900 38.9996   7
   1   0   2-20.4508 33.6238   7
   0  -1   2 16.0611 64.7532  11
   0   1   2-17.8645 50.2603  11
  -1   0   2 16.8592 49.8620  11
   1   0   2 0.39214 66.6523  11
  -1   0   2 0.79725 61.6057   5
   0  -1   2 0.39769 63.3573   5
   0   1   2-32.8378 57.1432   5
   1   0   2 8.73864 64.9966   5
   0  -1   3 16.9189 46.4463   7
  -1   0   3-9.03203 60.6788   7
   1   0   3-26.3176 38.7334   7
   0   1   3 27.7270 58.6115   7
  -1   0   3-6.29176 87.1033   5
   0  -1   3 25.7655 89.8144   5
   0   1   3 38.5639 80.8290   5
   1   0   3-63.5872 86.9186   5
  -1   0   3-69.8360 76.3337  11
   1   0   3-10.8275 80.3342  11
   0  -1   3-29.4645 75.7045  11
   0   1   3-10.9324 74.7654  11
   0  -1   4-18.8531 120.681   5
   0   1   4 31.5487 108.599   5
  -1   0   4-17.9620 106.424   5
   1   0   4 89.0437 118.834   5
   0   1   4-14.1211 94.4596  11
   0  -1   4-119.054 109.235  11
   1   0   4-82.2942 101.452  11
  -1   0   4 20.1725 84.2771  11
   1   0   5-209.290 148.534   5
   0   1   5-77.6445 140.672   5
   0  -1   5-241.923 149.806   5
  -1   0   5 219.795 152.302   5
   0   1   5 122.681 145.535  11
   0  -1   5-139.871 110.251  11
  -1   0   5-16.7522 118.154  11
   1   0   5 264.178 144.773  11
   1   0   5-111.778 105.953  10
  -1  -1  -5 18086.8 879.490   6
  -1   1  -5 19089.8 900.432   6
   1   1  -5 18451.4 882.537   6
   1  -1  -5 18428.1 881.261   6
   1   1  -5 17813.2 872.674   9
   1  -1  -5 18795.5 878.180   9
  -1  -1  -5 18516.1 867.903   9
  -1   1  -5 18577.0 890.948   9
  -1   1  -4 3867.03 353.447   6
   1  -1  -4 3075.09 306.935   6
  -1  -1  -4 2911.39 306.047   6
   1   1  -4 2999.15 322.615   6
  -1   1  -4 2941.38 244.357  12
   1   1  -4 3659.68 301.952  12
  -1   1  -4 3247.31 335.612   9
   1  -1  -4 3411.08 334.970   9
   1   1  -4 3469.19 344.324   9
  -1  -1  -4 2907.97 299.852   9
   1   1  -3 31661.3 834.527   6
   1  -1  -3 33034.9 852.051   6
  -1  -1  -3 33579.4 866.015   6
  -1   1  -3 31662.9 831.561   6
   1   1  -3 31251.1 470.110   1
  -1   1  -3 32341.1 674.218  12
   1   1  -3 32246.9 765.818  12
  -1   1  -3 33729.5 871.203   9
   1  -1  -3 32812.9 837.732   9
   1   1  -3 33567.6 865.078   9
  -1  -1  -3 31767.3 820.207   9
   1   1  -2 81179.0 1075.74   6
  -1  -1  -2 84509.0 1101.42   6
  -1   1  -2 80708.6 1066.74   6
   1  -1  -2 79783.5 1061.32   6
   1  -1  -2 83884.5 714.982   1
   1   1  -2 81314.1 1012.97  12
  -1   1  -2 81788.2 849.603  12
  -1  -1  -2 84507.1 1055.31   9
   1  -1  -2 84345.3 1067.33   9
  -1   1  -2 80533.8 1085.62   9
   1   1  -2 80396.5 1084.57   9
   1   1  -1 405653. 1743.75   6
   1  -1  -1 404135. 1664.30   6
  -1   1  -1 392759. 1658.68   6
  -1  -1  -1 410563. 1763.96   6
   1  -1  -1 405105. 1423.46   1
  -1   1  -1 398126. 1299.68  12
   1   1  -1 400266. 1720.31  12
  -1  -1  -1 396564. 1586.76   9
   1  -1  -1 408312. 1667.34   9
  -1   1  -1 393197. 1749.38   9
   1   1  -1 399936. 1758.67   9
  -1  -1   1 403139. 1756.33   5
  -1   1   1 400029. 1649.01   5
  -1  -1   1 387888. 1556.77   7
   1  -1   1 389890. 1614.67   5
   1   1   1 395988. 1750.01   5
  -1   1   1 405597. 1706.87   7
  -1   1   1 404777. 1400.95   1
   1  -1   1 385269. 1746.59  11
   1  -1   1 393819. 1298.97  12
  -1  -1   1 405122. 1691.36  11
  -1   1   1 394006. 1326.60  11
   1  -1   1 392861. 1772.54  10
   1   1   1 398813. 1308.11   7
   1   1   2 86325.9 792.589   7
  -1   1   2 80905.8 949.767   7
   1  -1   2 81638.0 611.546   7
  -1  -1   2 82054.7 898.698   7
   1  -1   2 80490.8 1059.67   5
  -1   1   2 83644.9 1079.58   5
  -1  -1   2 82729.8 1082.87   5
   1   1   2 80810.7 1084.90   5
  -1   1   2 81714.4 941.932  11
   1   1   2 81890.4 1050.17  11
  -1  -1   2 82724.9 1037.27  11
   1  -1   2 83489.7 1101.61  11
  -1   1   3 32262.7 704.138   7
   1   1   3 33126.8 596.743   7
  -1  -1   3 33378.9 856.467   5
  -1  -1   3 32658.8 667.906   7
   1   1   3 32633.5 862.248   5
   1  -1   3 33239.5 508.549   7
   1  -1   3 33495.7 851.070   5
  -1   1   3 33105.0 854.388   5
   1  -1   3 32961.2 847.546  11
  -1   1   3 32093.4 756.193  11
   1   1   3 31685.0 809.357  11
  -1  -1   3 32556.7 807.059  11
   1  -1   4 3775.87 352.656   5
   1   1   4 3287.54 337.175   5
  -1   1   4 3352.16 338.170   5
  -1  -1   4 3490.28 337.602   5
   1   1   4 3382.45 318.538  11
  -1   1   4 3334.83 304.229  11
  -1  -1   4 3447.02 318.894  11
   1  -1   4 3431.78 324.871  11
  -1   1   5 18627.5 896.769   5
   1   1   5 19655.3 922.227   5
  -1  -1   5 18974.3 899.116   5
   1  -1   5 19508.8 910.002   5
  -1   1   5 18573.4 803.982  11
  -1  -1   5 18126.2 823.752  11
   1  -1   5 18828.8 878.868  11
   1   1   5 18196.4 838.024  11
   1  -1   5 18523.3 882.047  10
   1   1   5 18702.3 857.625  10
   0   2  -5 3413.31 383.657   6
   0  -2  -5 2962.80 370.934   6
  -2   0  -5 2991.52 361.627   6
   2   0  -5 2975.45 372.100   6
   0   2  -5 3140.60 394.129   9
   0  -2  -5 3153.98 365.586   9
   2   0  -5 3584.48 404.473   9
  -2   0  -5 3346.25 390.374   9
   0  -2  -4 3892.00 354.076   6
   2   0  -4 3818.98 357.091   6
   0   2  -4 3603.51 340.740   6
  -2   0  -4 3576.94 346.401   6
   0   2  -4 3978.16 304.574  12
  -2   0  -4 3992.23 361.983   9
   0  -2  -4 3806.37 340.755   9
   2   0  -4 4636.93 395.874   9
   0   2  -4 4085.30 374.966   9
   0   2  -3 9774.80 468.210   6
   0  -2  -3 9652.29 462.477   6
  -2   0  -3 9719.50 472.100   6
   2   0  -3 10167.4 480.023   6
   2   0  -3 9751.62 310.989   1
   2   0  -3 9699.74 437.142  12
   0   2  -3 9537.42 406.732  12
   2   0  -3 9982.47 477.452   9
   0  -2  -3 10371.6 463.070   9
   0   2  -3 9601.13 472.132   9
  -2   0  -3 10041.4 481.250   9
  -2   0  -2 138198. 1430.61   6
   0  -2  -2 135766. 1379.25   6
   0   2  -2 134318. 1367.23   6
   2   0  -2 132359. 1395.29   6
   2   0  -2 129652. 1082.27   1
  -2   0  -2 133108. 910.592  12
   2   0  -2 136628. 1375.97  12
   0   2  -2 137011. 1274.47  12
   0   2  -2 133719. 1421.62   9
   2   0  -2 138056. 1435.60   9
   0  -2  -2 136871. 1306.51   9
  -2   0  -2 132006. 1395.85   9
   0  -2  -1 94091.5 811.426   6
  -2   0  -1 93339.9 893.064   6
   0   2  -1 90976.4 800.990   6
   0   2  -1 91588.8 700.450   7
   2   0  -1 90921.5 739.681   2
   2   0  -1 93563.1 708.799  11
   2   0  -1 92162.2 890.817  12
   0   2  -1 90175.5 823.182  12
  -2   0  -1 92908.1 884.939   9
   2   0  -1 94082.0 911.568   9
   0  -2  -1 92382.7 713.794   9
   0   2  -1 93314.1 861.723   9
   2   0   0 20714.8 278.546   5
   2   0   0 22032.6 323.480   7
   0  -2   0 21257.6 301.439   5
   0   2   0 20553.7 297.590   5
  -2   0   0 19483.2 317.657   6
   2   0   0 21004.2 317.353   2
   2   0   0 22138.8 294.499   3
   0   2   0 21596.6 341.010  12
   0   2   0 21702.4 259.379  10
   0  -2   0 19225.8 323.184  12
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   3   1  -3 596.554 100.377   1
   3  -1  -3 422.844 84.6811   1
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   3   1  -2 2044.55 138.020   2
   3  -1  -2 1870.31 154.845   1
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   3   1  -2 1821.19 190.244  12
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   1   3  -2 1955.18 180.375  12
   3  -1  -2 2153.52 199.054  12
   1   3  -2 1830.74 186.673   9
   3   1  -2 1879.35 196.093   9
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   3  -1  -2 2412.80 209.784   9
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   3  -1  -1 492.394 83.6210   1
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   3   1  -1 564.975 91.4704   5
   3   1  -1 503.516 64.6179   2
   3  -1  -1 580.435 111.187  12
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   3   1   0 2400.53 141.945   5
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   1   3   0 2351.22 150.045   5
   3  -1   0 2271.96 147.094   2
   3  -1   0 2418.89 139.968   3
   1  -3   0 2196.95 143.426   4
   3  -1   0 2565.03 95.0834   5
   3  -1   0 2324.16 144.717   1
   1  -3   0 2451.55 141.415   2
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   1   3   0 2429.15 150.961  12
   3  -1   0 2416.08 156.070  10
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   3   1   0 2302.96 143.098  11
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   3  -1   0 2427.61 106.580  11
   1  -3   0 2381.37 132.618  10
   3   1   0 2326.26 131.406  12
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   1   3   0 2377.53 79.9297   9
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   1  -3   0 2312.33 144.186   8
   3  -1   0 2227.27 136.401   8
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   1  -3   1 681.042 71.7089   7
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   3   1   1 418.181 62.6078   7
  -3  -1   1 583.787 90.5747   7
   3  -1   1 576.085 71.9334   4
  -3   1   1 607.893 84.5754   5
   1   3   1 518.084 86.9843   5
   3   1   1 585.135 97.8854   5
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   1  -3   1 412.108 73.0269   5
   1  -3   1 513.931 78.1923   3
   3  -1   1 484.134 69.3557   1
   3  -1   1 567.207 78.1357   5
   1   3   1 408.906 75.7651  11
   1  -3   1 629.300 97.2594  11
   3  -1   1 469.988 95.6884  11
   3   1   1 509.819 89.1976  11
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   1   3   1 502.733 76.3409  12
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   1   3   1 575.441 58.9218   9
   1  -3   1 591.787 96.5798  10
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   3  -1   1 530.289 89.1499  10
   1  -3   1 532.351 83.1268   8
   3   1   1 594.356 72.3349  10
  -1   3   1 615.333 71.8770   9
  -3  -1   2 1902.16 183.571   5
  -1  -3   2 1868.53 182.303   5
  -3   1   2 1958.67 183.326   7
  -3   1   2 2024.33 181.983   5
   1  -3   2 1953.31 177.284   5
  -1  -3   2 1909.78 155.861   7
   3  -1   2 2173.79 185.932   5
  -3  -1   2 2078.17 184.248   7
   3  -1   2 1825.76 128.727   4
   3   1   2 1889.23 66.8913   4
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   1   3   2 1878.89 187.455   5
   3   1   2 2020.11 97.5834   1
   3   1   2 1717.09 177.450   5
   1  -3   2 1811.52 159.963   3
  -1   3   2 1745.11 165.933   5
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   3  -1   2 2017.80 188.673  11
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   3   1   2 2031.20 194.855  11
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   3  -1   2 1705.63 94.4756  12
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   1  -3   2 1785.94 186.987  11
   3   1   2 1611.08 93.7134  12
   1   3   2 2045.20 181.109  11
   3   1   2 2024.57 110.681   7
   1  -3   2 1981.00 197.486  10
   1  -3   2 1874.43 115.617   7
   3  -1   2 2048.10 187.303  10
   3   1   2 1817.81 160.017  10
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   1   3   3 478.667 97.6345   7
   3   1   3 301.220 121.690   5
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   1  -3   3 604.927 116.877   3
  -3   1   3 647.135 150.745   5
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   3  -1   3 553.302 118.713   5
   1  -3   3 745.264 145.382   5
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   1   3   3 677.250 146.069   5
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   1   3   3 613.976 124.459  11
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   1  -3   3 723.006 147.825  11
   3  -1   3 555.329 147.010  11
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   3   1   3 561.667 141.754  11
   1  -3   3 584.187 149.881  10
   3  -1   3 826.821 163.326  10
   3   1   3 557.757 112.912  10
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   1  -3   4 132.998 111.569   5
   1  -3   4 19.0734 87.5007   3
   3  -1   4 136.345 131.590   5
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   3   1   4-150.274 144.350   5
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   1   3   4 117.619 136.115   5
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   3  -1   4 15.2674 103.039  11
   3   1   4 60.5363 107.711  11
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   3   1   4-55.8861 83.5964  10
   1  -3   4 54.5852 99.2979  10
   3  -1   4 97.4958 109.673  10
   1   3   5 91.9905 126.800   5
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   1  -3   5 270.630 194.598   5
   3   1   5 120.602 174.696   5
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   3  -1   5 241.552 160.972   5
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   1  -3   5 100.730 148.896  11
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   3  -1   5 50.3869 151.502  11
   1   3   5 86.7179 107.345  11
   3   1   5 338.982 155.496  11
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   3   1   5 304.397 155.067  10
   3  -1   5 42.3562 125.603  10
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   3   2   5 1230.68 253.536   5
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   0   4  -1 152089. 890.771   2
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   4   3   3 4517.66 362.304   5
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   4  -3   3 4644.50 279.992   4
   4  -3   3 4621.12 344.468   3
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   3   4   3 4470.08 349.632  11
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   4   3   3 5163.14 379.951  11
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   4  -3   3 4515.48 359.239  11
   4   3   3 4675.42 284.442  10
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   3   4   3 4771.62 281.380  10
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  -4   3   4 174.966 102.455   7
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   4   3   4 182.157 127.570   5
   4  -3   4 281.141 135.865   3
   3   4   4 165.666 105.100   5
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   4  -3   4 191.573 106.216   5
  -4   3   4 273.884 148.681   5
   3  -4   4 267.446 131.575   3
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   3  -4   4 186.225 104.931   5
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   4  -3   4 281.733 150.125  11
   4   3   4 267.876 120.318  11
   3   4   4 257.832 142.748  11
   3  -4   4 216.873 120.106  11
   4  -3   4 128.119 138.095  10
   4   3   4 54.7830 74.8471  10
   3  -4   4 194.851 110.163  10
   3  -4   5 1200.10 260.982   5
  -3   4   5 983.022 240.378   5
   4  -3   5 1285.67 257.054   5
   4   3   5 1144.81 257.842   5
  -4   3   5 1170.02 243.072   5
   4  -3   5 1302.08 251.276   3
   3   4   5 1628.07 307.989   5
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   3  -4   5 1549.70 278.469  11
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   4  -3   5 1111.45 248.991  11
   4   3   5 1065.40 256.182  11
   3   4   5 1038.40 256.287  11
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   4  -3   5 933.311 223.782  10
   3  -4   5 1247.81 285.997  10
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   4  -4  -5 4192.88 422.634   2
   4   4  -5 4805.78 474.305  12
   4  -4  -5 3818.74 408.119   9
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   4  -4  -4 2284.53 287.578   2
   4   4  -4 2145.79 294.156  12
   4  -4  -4 1823.72 236.572   8
   4   4  -4 2281.08 313.128   9
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   3   5   0 182.149 71.8543   5
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   5  -3   0 407.312 63.6011  11
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   7  -2   3 3106.03 335.347   3
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   2   7   3 3519.48 299.399  12
   7   2   3 3234.55 269.840  10
   7  -2   3 3529.83 324.297  10
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   4   7   2 577.958 161.617   5
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   7  -4   2 655.329 155.850   3
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   7   4   2 754.881 182.945   5
   4   7   2 838.303 167.276  11
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   7  -4   2 684.711 148.886  11
   7   4   2 887.637 182.332  11
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   7  -4   2 1046.00 188.967  10
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   4   7   3 577.192 183.993   5
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   4  -7   3 412.008 123.718   5
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   7  -4   3 365.555 143.660   3
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   4  -7   3 631.126 163.664   3
   7   4   3 597.513 164.549   5
   4  -7   3 318.414 134.550  11
   7  -4   3 348.315 157.217  11
   7   4   3 327.162 132.724  11
   4   7   3 180.107 109.129  11
   7  -4   3 431.201 156.079  10
   4  -7   3 342.326 149.418  10
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   4   7   4 2100.35 317.694   5
   4  -7   4 1520.07 238.299   4
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  -7   4   4 1502.30 242.226   5
   7  -4   4 1191.04 242.771   3
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   7   4   4 1538.40 271.904   5
   4  -7   4 1679.57 252.724   3
   4  -7   4 1549.74 270.882  11
   7  -4   4 1332.93 269.757  11
   7   4   4 1497.85 287.897  11
   4   7   4 1611.01 271.809  11
   4  -7   4 1577.90 279.739  10
   7  -4   4 1629.89 288.955  10
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   7  -5  -4 5989.66 494.432   2
   5  -7  -4 5697.16 514.619   2
   5   7  -4 6192.37 530.041  12
   7   5  -4 5730.18 507.319  12
   5  -7  -4 5355.25 462.676   8
   7   5  -4 5730.46 528.802   9
   5   7  -4 6790.49 553.326   9
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   7   5   4 5883.34 526.525   5
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   7  -7   0 146615. 2046.75   2
   7   7   0 144340. 2124.20   5
   7  -7   0 146861. 2061.63   3
   7   7   0 141528. 2088.84  11
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   7  -7   0 147991. 2126.61  10
   7   7   0 150796. 1937.99  12
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   7  -7   0 147678. 2093.96   8
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   7   7   1 9567.95 563.034   5
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   7  -7   4 29524.6 1170.87   3
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   8   0  -4 1813.36 313.792   9
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   8   0  -3 7629.70 484.590   1
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   8   0  -3 9084.97 563.310  12
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   8   0  -3 7598.78 528.816   9
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   8   0  -2 510.482 136.507   1
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   8   0  -1 10885.4 464.903   2
   8   0  -1 11100.0 527.839   1
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   8   0  -1 10864.8 428.836   5
   8   0  -1 11125.1 386.836   3
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   8   0  -1 10966.4 483.434  12
   8   0  -1 10560.2 379.684  11
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   0  -8  -1 11556.5 535.488   8
   0   8  -1 11086.0 362.418   9
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   8   0   0 2154.74 232.993   1
   0   8   0 1950.70 199.714   5
   8   0   0 1893.56 181.884   5
   8   0   0 1987.31 193.786   3
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   0  -8   0 1666.55 155.493  10
   8   0   0 2150.90 192.584  11
   0   8   0 1833.08 229.492  12
   0  -8   0 1780.39 200.747   8
   0   8   1 10484.4 457.577   5
   8   0   1 11074.6 432.391   5
  -8   0   1 11200.6 520.465   7
   8   0   1 10351.1 473.301   1
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   8  -2   3 977.972 191.349  10
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   2  -8   4 2264.93 279.872   5
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   8  -2   4 2600.23 344.358   3
   8  -2   4 1997.94 276.797   5
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   8   2   4 2006.33 310.786   5
   2   8   4 2578.12 347.065   5
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   8  -2   4 1995.21 315.025  11
   8   2   4 2304.87 348.061  11
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   8  -2   4 2304.50 313.337  10
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   5   8   0 10081.3 509.305  12
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   9  -3   3 5400.60 479.499   3
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   3   9   3 5492.66 406.319  12
   9  -3   3 5701.84 472.526  11
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   9  -3   4 2663.70 389.117   3
   9   3   4 2906.30 391.744   5
   3   9   4 3095.92 411.018   5
   3  -9   4 2758.75 398.410  11
   9  -3   4 2695.80 385.372  11
   3   9   4 3184.44 370.552  11
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   9   4   2 26.2022 107.722   5
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   4  -9   2 217.454 121.460  11
   9  -4   2 167.842 112.802  11
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   4   9   2 61.1564 85.0566  12
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   4  -9   2 82.8210 81.3964  10
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   9  -4   3 276.761 169.279   3
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   4  -9   3 184.088 161.552  11
   9  -4   3 150.465 152.846  11
   9   4   3-66.8812 120.935  11
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   4  -9   4 1847.13 300.037   4
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   9  -4   4 1453.98 298.746   3
   4   9   4 1714.38 325.186   5
   9   4   4 1712.62 320.321   5
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   9  -5  -4 260.893 165.080   2
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   5  -9  -3 1685.93 298.701   2
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   9   5  -3 1676.98 287.125  12
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   5   9  -2 9601.29 597.747  12
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   5  -9  -2 10193.4 615.828   8
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   9  -5  -1 7938.76 507.505   2
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   5  -9   0 335.951 111.716   2
   9  -5   0 748.792 194.967   2
   9  -5   0 411.530 137.026   3
   5   9   0 249.000 117.095   5
   9   5   0 183.438 106.227   5
   5   9   0 251.104 122.912  12
   9   5   0 312.313 99.9786  12
   9   5   0 468.369 153.557  11
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   9  -5   0 409.079 159.454  10
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   9  -5   0 410.164 142.796   8
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   5  -9   0 523.460 151.227   8
   5   9   1 7567.20 507.452   5
   9   5   1 7675.24 505.244   5
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   5  -9   1 8188.49 523.243   4
   9  -5   1 7377.15 496.375   3
   5  -9   1 7977.78 508.917   3
   5  -9   1 7813.09 463.161   2
   5  -9   1 7806.32 494.251  10
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   5   9   1 7285.99 457.596  12
   9  -5   1 7168.47 384.798  11
   9  -5   1 7815.27 520.723  10
   9   5   1 8020.75 515.559  11
   5   9   1 8084.95 523.481  11
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   5  -9   1 8195.11 515.234   8
   5   9   2 9346.61 591.243   5
   9   5   2 8610.49 561.613   5
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   5  -9   2 9253.51 576.163   4
   9  -5   2 10533.8 623.574   3
   5  -9   2 9113.41 565.911   3
   9  -5   2 8920.53 583.143  10
   5  -9   2 9997.13 563.310  11
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   9  -5   2 8963.58 510.927  11
   5   9   2 9302.12 500.279  12
   5  -9   2 9424.24 585.664  10
   9   5   2 10288.2 628.017  11
   5   9   2 9894.12 595.342  11
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   5  -9   3 1858.00 290.563   4
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   9  -5   3 1593.77 292.380   3
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   5   9   3 1722.09 304.873   5
   9   5   3 1410.02 263.187   5
   5  -9   3 1558.62 259.136   3
   5  -9   3 1582.92 291.762  11
   9  -5   3 1615.90 269.733  11
   9   5   3 1819.56 307.038  11
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   5   9   3 1732.65 269.727  11
   9  -5   3 1537.15 266.588  10
   5  -9   3 1331.63 263.328  10
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  -9  -5   4 762.439 209.379   7
   5  -9   4 242.180 155.233   4
   5  -9   4 44.1829 122.195   3
   5   9   4 600.927 223.495  11
  -5  -9   4 394.153 169.229  10
   9  -6  -4 1194.19 282.102   2
  -9  -6  -3 2793.88 367.912   6
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   6  -9  -3 3835.39 433.425   2
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   3 -10   2 4479.12 412.299   4
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   3 -10   2 4781.47 398.318   3
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   3 -10   2 5094.06 428.639  10
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   3  10   2 4517.78 394.668  12
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   3  10   2 5201.50 419.840  11
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   3 -10   2 4496.17 386.057   8
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   3 -10   3 3429.58 380.877   4
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  10  -3   3 2582.37 349.378   3
   3  10   3 2767.91 361.855   5
  10   3   3 2923.72 352.166   5
   3 -10   3 2612.67 323.166   3
  10  -3   3 2707.25 339.643  11
  10   3   3 2556.71 352.556  11
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   3  10   3 2676.18 331.486  11
  10  -3   3 2695.71 343.701  10
   3 -10   3 2807.77 356.638  10
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   3 -10   4 74.2355 124.270   4
 -10  -3   4 49.9502 154.004   5
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   5 -10  -1 2108.79 290.935   2
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   5 -10   2 718.796 205.524   4
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   5  10   2 711.362 193.224   5
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   6 -10   2 4837.48 452.607   4
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   6 -10   3 1001.07 260.785   3
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   7 -10   1 817.966 198.497   2
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   7 -10   2 236.568 176.484   3
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   7 -10   3 369.295 160.532  11
   7 -10   3 678.997 214.065   4
   7 -10   3 440.976 183.095   3
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   2  11   2 2901.73 345.875   5
  11   2   2 2385.84 294.485   5
  11  -2   2 2925.35 304.553   1
   2  11   2 2699.59 306.458  11
  11  -2   2 2812.64 307.316  11
  11   2   2 3153.83 364.465  11
  11  -2   2 3173.79 366.085  10
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   2  11   2 2857.13 321.649  12
   2 -11   2 2798.80 313.484  10
   2 -11   2 2755.02 308.885   8
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   2 -11   3 202.269 161.914   4
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  11  -2   3 377.377 178.429   3
   2  11   3 269.380 157.220   5
  11   2   3 263.073 172.860   5
  11  -2   3 185.259 153.127  11
  11   2   3 19.4335 124.649  11
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   2  11   3 31.7729 129.888  12
  11  -2   3-33.0851 100.785  10
   2 -11   3 225.645 117.975  10
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  11   3  -3-165.148 147.097   1
   3 -11  -3 30.1618 150.895   2
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   3 -11  -3 128.525 185.120   8
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   3 -11  -2 3651.47 394.075   2
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   3  11  -2 3584.93 372.986   5
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   3 -11  -2 3453.35 402.785   8
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   3 -11  -1 462.123 177.748   2
   3  11  -1 675.976 201.877  12
  11   3  -1 345.424 116.806  11
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   3 -11   0 2324.46 296.091   4
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   3 -11   0 2179.69 263.381   2
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   3 -11   0 2404.00 271.750  10
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   3 -11   1 297.210 132.184   2
  11   3   1 544.155 151.069   1
   3 -11   1 497.927 170.177   4
  11   3   1 379.003 120.704   3
  11  -3   1 413.546 156.029   3
   3  11   1 529.112 155.755   5
  11   3   1 378.973 139.960   5
  11  -3   1 361.722 158.247   1
   3  11   1 823.021 198.790  11
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  11   3   1 389.687 134.325  11
   3  11   1 705.767 179.555  12
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   3 -11   1 571.857 138.607  10
   3 -11   1 527.776 146.125   8
   3  11   2 3505.85 379.862   5
  11   3   2 3607.96 378.555   5
 -11  -3   2 3923.34 423.430   6
 -11  -3   2 3702.16 389.675   7
 -11   3   2 3699.60 399.840   7
   3 -11   2 3800.49 403.616   4
  11   3   2 3927.35 360.779   1
  11  -3   2 3232.19 374.863   3
   3  11   2 3322.64 352.235  11
   3  11   2 3650.10 367.380  12
  11  -3   2 3175.69 336.079  11
  11   3   2 3499.99 383.469  11
   3 -11   2 3967.86 385.895  10
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  11  -3   2 3252.33 363.236  10
   3 -11   2 3239.54 337.622   8
  -3 -11   3 70.3165 94.5617   7
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 -11   3   3-93.1773 160.868   7
   3 -11   3 58.0948 145.291   4
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 -11  -3   3 22.7559 138.913   5
  11  -3   3 102.912 160.719   3
   3  11   3 280.649 156.983   5
  11   3   3 37.8203 167.462   5
  11  -3   3 60.6300 132.812  11
  11   3   3 22.8177 161.620  11
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   3  11   3 12.1486 122.455  11
  11  -3   3 22.6627 121.639  10
   3 -11   3 205.294 171.752  10
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   4 -11  -3 1269.23 261.805   2
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  11   4  -3 1181.75 269.404   1
   4  11  -3 1469.14 290.538  12
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   4 -11  -3 1170.96 255.651   8
 -11   4  -2 12320.4 644.111   6
 -11  -4  -2 12393.2 738.152   6
   4 -11  -2 13521.8 758.120   2
  11  -4  -2 12342.0 699.300   2
   4  11  -2 13048.2 735.877   5
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   4  11  -2 13633.3 766.669  12
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   4 -11  -1 1410.99 248.855   2
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   4  11  -1 932.136 228.666  12
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   4 -11   0 431.794 158.753   2
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  11  -4   0 207.557 105.013   3
   4  11   0 441.433 166.298   5
   4  11   0 475.316 167.461  12
  11   4   0 126.340 120.416  11
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   4 -11   0 496.262 149.422  10
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   4 -11   0 595.021 175.786   8
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   4 -11   1 921.704 177.658   2
   4 -11   1 1147.12 229.566   4
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   4  11   1 910.797 221.671   5
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   4  11   1 887.937 219.039  11
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   4  11   1 1342.91 230.264  12
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   4 -11   1 805.413 176.047  10
   4 -11   1 827.203 198.397   8
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 -11   4   2 13178.8 759.253   7
   4  11   2 12799.2 730.601   5
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  11   4   2 13018.5 720.267   5
   4 -11   2 13314.3 744.338   4
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   4  11   2 13132.9 676.296  12
   4 -11   2 12318.2 696.845  10
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   4  11   2 13728.1 727.376  11
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   4 -11   2 12941.4 708.892   8
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   4 -11   3 1212.35 258.001   3
   4 -11   3 1087.48 246.078   4
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   4  11   3 1200.55 268.878   5
  11   4   3 1150.09 255.317   5
  11  -4   3 1147.05 239.844  11
  11   4   3 1118.05 264.077  11
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   4  11   3 1365.51 264.649  11
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   4 -11   3 1311.42 246.223  10
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   5  11  -2 1930.06 303.445   5
  11   5  -2 2677.62 350.822   5
  11  -5  -2 2368.99 329.172   2
   5 -11  -2 2183.39 333.118   2
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   5  11  -2 1783.47 289.501  12
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  11   5  -2 2480.52 324.907  11
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   5 -11  -2 2110.88 327.882   8
 -11  -5  -1 4425.84 431.770   6
   5  11  -1 2965.14 356.215   5
  11   5  -1 3340.07 361.457   5
  11  -5  -1 3140.14 356.635   2
  11  -5  -1 2991.63 361.991   1
   5 -11  -1 3317.07 360.048   2
  11   5  -1 3578.81 362.806  11
   5  11  -1 3341.97 373.743  12
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  11   5  -1 3612.11 361.266  12
   5 -11  -1 3710.95 408.377   8
 -11  -5  -1 3552.60 349.847   9
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  11  -5  -1 3521.82 361.814   8
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 -11   5   0 7664.24 510.292   7
   5 -11   0 7045.10 495.450   2
   5  11   0 6669.41 522.398   5
  11   5   0 6983.33 512.031   5
  11  -5   0 7088.14 500.046   3
  -5  11   0 7097.75 521.679  12
   5  11   0 6344.20 494.044  12
   5 -11   0 7423.70 507.524  10
  11   5   0 6919.05 507.715  11
 -11   5   0 6499.17 502.614   9
 -11  -5   0 6698.31 499.350   7
   5 -11   0 6415.25 508.004   8
  -5 -11   0 6520.07 506.334   7
   5  11   1 3310.99 377.911   5
 -11  -5   1 4084.70 426.704   6
 -11   5   1 3393.75 377.226   7
  -5 -11   1 2942.95 353.579   7
 -11  -5   1 3468.39 379.033   7
   5 -11   1 3344.18 383.914   4
   5 -11   1 3634.90 349.960   2
  11  -5   1 3720.01 392.585   3
  11   5   1 2883.14 353.213   5
   5  11   1 3397.75 374.437  11
   5  11   1 3263.33 354.566  12
  11   5   1 3696.42 382.337  11
  -5  11   1 3274.31 377.867  12
  11  -5   1 3597.16 398.141  10
   5 -11   1 3127.06 344.648  10
   5 -11   1 3214.64 369.739   8
 -11  -5   2 2501.79 344.578   6
  -5 -11   2 2414.51 327.058   7
 -11  -5   2 2475.42 347.607   7
 -11   5   2 2429.49 349.171   7
   5 -11   2 2282.13 331.870   3
   5 -11   2 2362.30 328.936   4
  11  -5   2 2417.33 353.188   3
   5  11   2 1903.28 326.832   5
  11   5   2 2497.47 334.865   5
   5  11   2 2310.42 327.096  11
  -5  11   2 1767.63 295.844  12
  11   5   2 1962.64 312.482  11
   5  11   2 2149.61 289.284  12
  11  -5   2 1925.17 303.479  10
   5 -11   2 1916.00 297.007   8
   5 -11   2 2544.30 340.974  10
  -5 -11   3 1324.13 252.995   7
   5 -11   3 1247.73 264.311   3
   5 -11   3 1906.57 327.044   4
  -5 -11   3 1702.07 289.799   5
 -11  -5   3 1922.08 306.737   5
   5  11   3 1551.93 326.589   5
  11   5   3 1360.98 283.617   5
  11  -5   3 863.279 225.704  11
   5  11   3 1007.42 243.569  11
  11  -6  -3 639.204 212.604   2
 -11  -6  -2 407.027 165.005   6
   6  11  -2 210.638 141.653   5
  11   6  -2 404.731 174.446   5
  11  -6  -2 398.747 193.383   2
   6 -11  -2 612.691 176.687   2
   6  11  -2 830.127 233.343  12
  11   6  -2 319.284 154.853  12
  11   6  -2 227.775 123.009  11
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 -11   6  -2 650.141 220.880   9
  11  -6  -2 753.249 218.324   8
   6 -11  -2 612.857 227.790   8
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 -11  -6  -1 2352.34 296.710   7
   6  11  -1 2232.56 324.329   5
  11   6  -1 2083.97 322.277   5
  11  -6  -1 1920.60 303.366   2
   6 -11  -1 2014.06 302.132   2
   6  11  -1 1962.48 309.916  12
  11   6  -1 2558.08 318.676  12
  11   6  -1 2213.63 307.674  11
  -6  11  -1 1945.93 293.264  12
  -6 -11  -1 2004.67 278.071   8
  11  -6  -1 1950.39 269.832   8
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   6 -11  -1 2410.67 340.487   8
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 -11  -6   0-43.4139 147.748   7
 -11   6   0-53.9426 92.8519   7
  11   6   0 183.072 123.060   5
   6 -11   0 278.869 139.362   2
  11  -6   0 198.431 174.154   2
  11  -6   0 256.150 155.651   3
   6  11   0 309.346 145.878   5
   6  11   0-156.365 158.311  12
  11   6   0 104.225 145.161  11
   6  11   0 354.579 190.606  11
 -11   6   0 142.287 106.558  12
  -6  11   0 386.615 147.380  12
  11  -6   0 308.062 185.200  10
   6 -11   0 280.988 149.705  10
   6 -11   0 160.433 138.164   8
 -11   6   0 315.104 171.219   9
 -11  -6   1 2858.25 358.336   6
  -6 -11   1 2123.72 308.716   7
 -11  -6   1 2557.74 334.049   7
 -11   6   1 2406.65 326.066   7
   6 -11   1 2264.40 288.068   2
  11  -6   1 2405.85 344.129   3
   6  11   1 2014.99 316.961   5
  11   6   1 2091.02 315.539   5
   6  11   1 1889.45 285.349  12
  11   6   1 2353.51 336.321  11
   6  11   1 2398.89 341.265  11
  -6  11   1 2104.81 322.391  12
  11  -6   1 2277.93 335.356  10
   6 -11   1 2201.41 317.962  10
   6 -11   1 1865.87 298.194   8
  -6  11   2 180.886 148.822   7
 -11  -6   2 605.231 209.922   6
  -6 -11   2 497.351 188.199   7
 -11  -6   2 614.732 194.770   7
 -11   6   2 703.108 222.689   7
   6 -11   2 725.714 212.031   3
   6 -11   2 671.272 209.732   4
  11  -6   2 228.967 149.491   3
   6  11   2 679.053 207.562   5
  11   6   2 484.253 196.965   5
   6  11   2 887.882 243.672  11
  -6  11   2 773.464 233.783  12
  11   6   2 329.688 166.575  11
  11  -6   2 662.178 223.988  10
   6 -11   2 692.264 188.969  10
  -6 -11   3 830.604 249.856   7
   6 -11   3 1181.61 283.603   3
   6 -11   3 268.758 168.209  11
 -11  -7  -2 3465.05 434.189   6
   7  11  -2 3730.28 443.984   5
  11   7  -2 3836.88 450.784   5
  11  -7  -2 3419.76 402.926   2
   7 -11  -2 3719.48 426.157   2
   7  11  -2 2866.61 387.188  12
  11   7  -2 2972.44 383.185  12
  11   7  -2 3265.40 405.832  11
  -7 -11  -2 2591.42 365.704   8
 -11   7  -2 2625.81 384.302   9
  11  -7  -2 2610.71 333.814   8
   7 -11  -2 3124.97 398.259   8
 -11  -7  -1 1180.67 254.358   6
  -7 -11  -1 1293.01 259.403   7
 -11  -7  -1 1899.94 291.060   7
   7  11  -1 1487.16 292.175   5
   7 -11  -1 1688.12 287.637   2
  11   7  -1 1680.75 287.143   5
  11  -7  -1 901.740 245.486   2
   7  11  -1 1324.32 274.826  12
  11   7  -1 1484.45 265.068  12
  11   7  -1 1263.00 255.957  11
  -7  11  -1 1532.53 253.474  12
  11  -7  -1 1601.88 273.714   8
 -11   7  -1 1420.33 278.238   9
   7 -11  -1 1264.66 257.636   8
  -7  11   0 478.381 157.321   7
 -11  -7   0 974.511 231.149   6
  -7 -11   0 835.542 214.394   7
 -11  -7   0 952.810 214.477   7
 -11   7   0 611.728 156.214   7
  11   7   0 1103.31 236.497   5
  11  -7   0 858.250 226.244   3
   7 -11   0 597.133 177.905   2
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  -2 -13   2 420.934 181.038   7
 -13   2   2 102.015 143.897   7
  -2 -13   2 680.943 208.857   4
   2 -13   2 496.035 205.336   4
  13   2   2 510.159 182.765   3
  13  -2   2 249.890 158.112   3
   2  13   2 135.353 146.138   5
  13   2   2 313.883 143.505  11
  -2  13   2 341.398 182.260  12
   2  13   2 46.4348 127.796  12
  13  -2   2 689.292 219.000  10
 -13   3  -2 4628.50 464.541   6
   3 -13  -2 5095.21 503.829   2
   3  13  -2 5146.46 491.398   5
  13  -3  -2 4732.28 465.356   2
  -3  13  -2 4389.72 468.423  12
  13   3  -2 5300.71 479.192  12
 -13  -3  -2 4204.68 466.562   9
  -3 -13  -2 4218.32 477.911   8
 -13   3  -1 2244.36 322.069   6
 -13  -3  -1 2868.96 374.383   6
   3  13  -1 2650.36 342.793   5
  13  -3  -1 2474.10 364.199   1
   3 -13  -1 2685.53 335.272   2
  13   3  -1 2575.76 372.819   1
   3  13  -1 2311.60 363.002  12
  -3  13  -1 2713.28 363.793  12
  -3 -13  -1 2332.16 324.569   8
 -13   3  -1 2683.09 386.029   9
 -13  -3  -1 2931.76 373.069   9
   3 -13  -1 2695.19 382.011   8
 -13   3   0 335.692 139.926   6
 -13  -3   0 886.081 254.949   6
 -13  -3   0 320.536 157.449   7
 -13   3   0 467.546 149.290   7
   3  13   0 278.811 118.219   5
  13   3   0 240.984 146.425   1
  13  -3   0 145.134 120.028   1
  -3 -13   0 399.873 154.354   4
   3 -13   0 316.850 166.296   4
  13  -3   0 149.543 110.937   3
   3 -13   0 392.176 184.226   2
   3  13   0 736.735 232.715  12
  -3  13   0 306.969 165.663  12
 -13   3   0 182.274 166.780   9
 -13  -3   0 234.493 138.181   9
   3 -13   0 281.383 146.080   8
 -13   3   1 2175.79 294.873   6
 -13  -3   1 2844.75 382.124   6
  -3 -13   1 2511.15 353.661   7
 -13  -3   1 2589.65 369.856   7
 -13   3   1 2145.70 322.784   7
  13   3   1 1987.55 309.492   1
  -3 -13   1 2486.04 341.468   4
   3 -13   1 2594.43 358.783   4
  13  -3   1 2832.11 360.140   3
  13  -3   1 2364.07 332.978   1
   3  13   1 2470.29 339.166   5
   3  13   1 2660.93 349.438  11
  13   3   1 2543.72 331.180  11
  -3  13   1 2286.19 346.333  12
   3  13   1 2137.22 326.524  12
  13  -3   1 2892.52 373.156  10
   3 -13   1 1621.07 248.010   8
   3  13   2 4637.78 470.350   5
 -13  -3   2 4950.70 433.824   5
 -13   3   2 4884.29 471.292   6
  13   3   2 4687.67 464.704   3
  13  -3   2 4596.24 476.426   3
   3 -13   2 4621.64 457.711  10
   3  13   2 5252.04 495.850  12
  13  -3   2 4297.09 463.722  10
  13   3   2 4173.98 452.474  11
   3  13   2 4727.50 449.786  11
   3 -13   2 3894.48 422.281   8
  -3 -13   2 4567.40 478.523   7
   4  13  -2 762.797 244.333   5
  13   4  -2 300.050 161.787   5
  13  -4  -2 407.104 200.589   2
  -4  13  -2 650.388 227.145  12
  13   4  -2 239.049 179.721  12
  -4 -13  -2-68.4228 163.560   8
 -13  -4  -2 475.379 195.266   9
 -13  -4  -1 487.781 198.634   6
   4  13  -1 870.275 224.449   5
  13   4  -1 640.567 191.123   5
  13   4  -1 765.824 232.252   1
   4 -13  -1 704.586 195.543   2
  13  -4  -1 846.795 237.966   1
   4  13  -1 629.552 214.682  12
  -4  13  -1 852.828 243.973  12
  -4 -13  -1 1018.71 234.689   8
 -13   4  -1 47.9220 155.368   9
 -13  -4  -1 794.397 229.269   9
   4 -13  -1 521.534 175.099   8
 -13  -4   0 1787.79 305.313   6
  -4 -13   0 2219.97 346.364   7
 -13  -4   0 2489.36 329.853   7
 -13   4   0 1856.37 272.531   7
   4  13   0 1930.72 310.786   5
  13   4   0 1760.72 275.529   5
   4 -13   0 2317.98 325.298   2
  -4 -13   0 2406.23 315.652   4
  13   4   0 2703.97 376.642   1
  13  -4   0 1728.33 306.516   1
  13  -4   0 2578.06 328.630   3
  13   4   0 2028.50 288.220  11
   4  13   0 1862.87 319.393  12
   4  13   0 2431.85 369.049  11
  -4  13   0 1416.99 281.172  12
 -13   4   0 1870.44 319.730   9
   4 -13   0 1887.80 308.250   8
 -13  -4   0 2017.47 318.809   9
 -13  -4   1 589.417 216.824   6
  -4 -13   1 331.138 151.657   7
 -13  -4   1 614.702 182.283   7
 -13   4   1 580.015 193.296   7
   4 -13   1 160.094 138.411   4
  13   4   1 778.243 216.936   1
  13  -4   1 782.540 216.881   3
   4  13   1 430.103 155.021   5
  13   4   1 447.408 142.877   5
   4  13   1 542.255 199.696  12
   4  13   1 977.101 261.598  11
  13   4   1 502.943 174.685  11
  -4  13   1 595.480 204.804  12
  13  -4   1 979.885 247.892  10
   4 -13   1 365.989 137.790   8
  -4 -13   2 318.678 162.305   7
  13   4   2 642.025 197.010   3
   4  13   2 112.126 133.200   5
  13   4   2 574.578 147.921   5
   4  13   2 330.966 190.819  11
   4  13   2 297.350 177.499  12
   4 -13   2 314.773 166.834  10
   4 -13   2 142.288 114.008   8
  13   5  -2 1211.48 244.858   5
  -5  13  -2 1785.87 316.216  12
  13   5  -2 1849.33 306.086  12
   5  13  -1 2139.70 334.266   5
  13   5  -1 1779.79 298.662   5
  13  -5  -1 1825.63 318.775   2
   5 -13  -1 2442.00 349.350   2
   5  13  -1 2091.95 347.699  12
  -5  13  -1 2069.00 341.362  12
  -5 -13  -1 2399.64 350.921   8
 -13  -5  -1 2369.37 325.361   9
 -13  -5   0 1660.18 303.207   6
  -5 -13   0 1311.68 279.755   7
 -13  -5   0 1349.95 256.019   7
 -13   5   0 1302.91 260.592   7
   5  13   0 1929.45 324.587   5
  13   5   0 1204.42 234.829   5
   5 -13   0 1802.21 282.253   2
  13  -5   0 1945.26 311.554   3
   5  13   0 1320.76 287.361  12
  13   5   0 1496.42 268.136  11
   5  13   0 1081.69 245.538  11
  -5  13   0 1411.31 286.347  12
   5 -13   0 1101.36 244.995   8
 -13   5   0 1288.02 262.051   9
 -13  -5   0 1628.14 288.946   9
  -5 -13   1 2026.01 330.552   7
 -13  -5   1 2303.50 327.506   7
 -13   5   1 1848.31 308.953   7
  13  -5   1 2299.40 347.874   3
   5  13   1 2288.12 352.901   5
  13   5   1 2461.54 359.838   5
   5  13   1 2941.86 389.896  12
   5  13   1 2143.07 343.341  11
  -5  13   1 2231.25 345.116  12
  13   5   1 2121.53 338.556  11
  13  -5   1 2311.28 363.761  10
   5 -13   1 2144.35 309.495  10
   5 -13   1 2084.69 327.796   8
 -13   5   1 2940.88 391.726   9
  13   5   2 1357.37 259.642   3
  13   5   2 1722.81 309.938   5
 -13  -6  -1 2095.50 302.373   7
   6 -13  -1 2058.10 330.441   2
  13   6  -1 1724.47 309.879   5
  -6  13  -1 1285.65 268.753  12
   6 -13   0 4783.55 473.209   2
   6  13   0 4723.53 507.476   5
  13   6   0 4751.48 482.266   5
  13  -6   0 4629.08 462.676   3
  -6  13   0 5198.87 508.320  12
   6  13   0 4910.95 494.434  12
  13   6   0 3982.79 432.619  11
 -13   6   0 5422.82 527.619   9
 -13  -6   0 4856.01 463.957   9
 -13  -6   0 4870.72 485.570   7
 -13   6   1 2280.37 354.187   7
  13   6   1 2255.56 358.803   5
   6  13   1 1729.58 300.230  12
  13   6   1 1623.03 288.276  11
   6 -13   1 1425.29 263.227  10
  -7  13  -1 8264.67 640.987  12
  13   7  -1 7052.08 599.982  11
 -13  -7  -1 7968.20 595.891   7
  -7  13   0 3365.96 412.861   7
  13   7   0 2750.06 399.217   5
  13  -7   0 3808.22 445.910   3
   7 -13   0 4010.49 447.760   2
   7  13   0 3431.82 430.891  12
   7 -13   0 4175.71 460.063  10
   7  13   1 7033.70 575.770  12
   0 -14  -2 1882.61 338.694   2
   0 -14  -1 1412.74 254.219   2
 -14   0  -1 1043.53 253.534   6
   0 -14  -1 982.989 210.474   8
 -14   0   0 34675.7 1259.53   6
 -14   0   0 34408.0 1165.58   7
   0 -14   0 35406.7 1229.53   4
  14   0   0 35190.1 1306.44   1
   0  14   0 35937.9 1331.22  12
   0 -14   0 33086.2 1199.16   8
 -14   0   0 31890.8 1250.53   9
 -14   0   1 1513.44 288.775   6
 -14   0   1 829.900 237.325   7
   0 -14   1 1275.35 273.789   4
  14   0   1 935.219 229.029   1
  14   0   1 1268.09 243.286   3
   0  14   1 1289.31 264.847  12
  -1 -14  -2 2621.70 356.715   2
 -14   1  -1 5645.82 513.800   6
 -14  -1  -1 6266.97 575.010   6
   1 -14  -1 6846.82 531.907   2
  -1  14  -1 6886.25 603.109  12
   1 -14  -1 6210.71 553.762   8
  -1 -14  -1 5538.95 521.994   8
 -14   1   0 290.766 153.574   6
 -14  -1   0 677.868 214.209   6
 -14  -1   0 421.004 157.293   7
 -14   1   0 424.025 151.066   7
  -1 -14   0 418.977 224.681   4
   1 -14   0 275.029 173.910   4
  14  -1   0 538.780 197.209   1
  14   1   0 426.632 194.431   1
  -1  14   0 180.863 131.532  12
   1  14   0 329.762 167.908  12
 -14   1   0 820.514 234.268   9
 -14  -1   0 182.538 143.908   9
   1 -14   0 331.220 164.602   8
  -1 -14   0 574.701 214.872   8
 -14  -1   1 6368.33 540.396   7
 -14   1   1 6628.66 556.372   7
 -14   1   1 7424.81 584.060   6
 -14  -1   1 7102.64 590.135   6
  14   1   1 6453.84 555.171   1
  -1 -14   1 6675.10 571.405   4
   1 -14   1 6797.22 584.435   4
  14   1   1 6244.81 501.565   3
  14  -1   1 5550.29 496.706   3
  14  -1   1 6781.68 570.597   1
   1  14   1 6849.16 609.439  12
   1 -14   1 6188.74 516.994   8
  14   1   2 2020.79 317.350   3
   2 -14  -1 2597.29 347.252   2
 -14   2  -1 1909.64 307.634   6
 -14  -2  -1 2138.74 345.724   9
  -2 -14  -1 2044.33 335.207   8
 -14   2   0 216.260 176.046   6
 -14  -2   0 433.903 209.014   6
 -14  -2   0 182.932 162.868   7
 -14   2   0 421.662 179.741   7
   2  14   0 262.864 149.175   5
  14  -2   0 171.077 120.413   1
  -2 -14   0 113.347 143.398   4
   2 -14   0 92.7102 159.634   4
  14   2   0-47.6486 147.218   1
   2  14   0 387.843 189.557  12
  -2  14   0 115.350 133.740  12
 -14  -2   0 157.106 172.913   9
   2 -14   0-30.7172 143.914   8
 -14   2   1 2052.12 311.193   6
 -14  -2   1 2201.94 333.625   7
 -14   2   1 2702.81 361.161   7
  14  -2   1 1857.86 317.165   1
  14   2   1 2288.11 342.676   1
  -2 -14   1 2105.13 329.598   4
  14  -2   1 2382.31 336.480   3
   2  14   1 1693.78 291.674   5
   2  14   1 1874.55 307.081  11
   2  14   1 1853.81 326.174  12
   2 -14   1 1909.19 320.911   8
  14   2   2 2112.87 313.187   3
  14  -2   2 2062.95 335.009  10
   3  14  -2 618.672 210.852   5
   3  14  -1 251.134 113.229   5
   3 -14  -1 489.422 212.460   2
 -14   3  -1 313.552 184.432   6
  -3 -14  -1 537.963 193.624   8
 -14  -3  -1 217.088 180.308   9
 -14   3   0 1284.48 239.266   6
 -14  -3   0 1823.77 299.801   7
   3  14   0 1246.68 253.500   5
  -3 -14   0 1381.19 267.695   4
  14  -3   0 1277.33 239.795   3
   3  14   0 1211.98 301.849  12
 -14  -3   0 1328.82 271.777   9
   3 -14   0 1200.43 272.150   8
 -14   3   1 165.138 147.807   6
 -14   3   1 408.629 181.755   7
  -3 -14   1 274.092 159.984   4
  14   3   1 70.3613 145.634   1
  14  -3   1 88.6190 109.005   1
  14  -3   1 242.439 126.363   3
   3  14   1 482.525 164.404   5
   3  14   1 599.750 242.043  11
  14   3   1 237.316 138.893  11
   3  14   1 291.814 194.286  12
   3 -14   1 352.348 169.697   8
  14   3   2-242.241 213.761   3
   4  14  -1 179.907 142.800   5
   4 -14  -1 521.603 204.273   2
  -4 -14  -1 793.885 222.652   8
 -14  -4  -1-4.08036 153.947   9
   4  14   0 555.374 227.898   5
  14  -4   0 547.711 202.006   3
 -14  -4   0 531.730 159.694   7
 -14  -4   0 597.219 197.930   9
  -4 -14   1 314.151 165.224   4
  14  -4   1 226.030 159.142   3
   4  14   1 585.554 211.411   5
  14   4   1 131.808 137.760  11
  14   5  -1 789.346 222.808   5
  14   5   0 1773.52 294.380   5
   5 -14   0 2054.44 305.300   2
  14  -5   0 2371.62 351.746   3
 -14  -5   0 2009.12 329.495   9
   6 -14   0 191.472 124.123   2
   0 -15   0 265.509 134.371   8
  -1 -15   0 1371.18 287.890   4
 -15  -1   0 869.296 251.085   7
  15  -1   1 4325.22 457.144   3
  -2 -15   0 4979.29 498.515   4
   0   0   0    0.00    0.00   0
TITL diaminopropan in P4bm
REM P4bm (#100 in standard setting)
CELL 0.71073  11.271633  11.271633   4.331041  90.0000  90.0000  90.0000
ZERR    1.00   0.000179   0.000179   0.000126   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z
SYMM -y, x, z
SYMM  y,-x, z
SYMM  x+1/2,-y+1/2, z
SYMM -x+1/2, y+1/2, z
SYMM -y+1/2,-x+1/2, z
SYMM  y+1/2, x+1/2, z
SFAC C H N O
UNIT 14.00 32.00 4.00 12.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              20697
_shelx_res_file
;
TITL diaminopropan in P4bm
    diaminopropan.res
    created by SHELXL-2019/3 at 13:14:04 on 05-Aug-2024
CELL  0.71073  11.2716  11.2716   4.3310   90.000   90.000   90.000
ZERR     2.00   0.0002   0.0002   0.0001    0.000    0.000    0.000
LATT  -1
SYMM  - X, - Y,   Z
SYMM  - Y,   X,   Z
SYMM    Y, - X,   Z
SYMM  1/2 + X, 1/2 - Y,   Z
SYMM  1/2 - X, 1/2 + Y,   Z
SYMM  1/2 - Y, 1/2 - X,   Z
SYMM  1/2 + Y, 1/2 + X,   Z
SFAC  C    H    N    O
UNIT  14 32 4 12
MERG   2
FMAP   2
PLAN   20
SIZE     0.110   0.160   0.230
ACTA
CONF
BOND $H
EQIV $5 x+1/2, -y+1/2, z
HTAB C2 O1_$5
HTAB N1 O2
EQIV $6 x+1/2, -y+1/2, z+1
HTAB N1 O1_$6
HTAB O2 O1
L.S.  10
TEMP  -168.00
WGHT    0.045000    0.062500
FVAR       9.10650
C1    1    0.005119    0.091996    0.016135    11.00000    0.01145    0.01194 =
         0.01959    0.00173   -0.00253    0.00020
C2    1    0.421955    0.078045    0.529414    10.50000    0.01444    0.01444 =
         0.01234    0.00050   -0.00050    0.00057
H2    2    0.470311    0.128115    0.407279    11.00000   -1.20000
C3    1    0.500000    0.000000    0.730962    10.25000    0.01317    0.01317 =
         0.01238    0.00000    0.00000    0.00049
H3    2    0.548007    0.048007    0.850621    10.50000   -1.20000
N1    3    0.343774    0.156226    0.717343    10.50000    0.01168    0.01168 =
         0.01436    0.00131   -0.00131    0.00035
H1A   2    0.301145    0.198855    0.600735    10.50000   -1.20000
H1B   2    0.390200    0.202633    0.834163    11.00000   -1.20000
O1    4    0.011599    0.202944    0.016523    11.00000    0.01485    0.00982 =
         0.03164    0.00138   -0.00644   -0.00035
O2    4    0.217363    0.282637    0.282683    10.50000    0.01974    0.01974 =
         0.03370    0.01170   -0.01170   -0.00714
H2A   2    0.155578    0.260751    0.191151    11.00000   -1.20000
HKLF 4
REM  diaminopropan in P4bm
REM wR2 = 0.0702, GooF = S = 1.093, Restrained GooF = 1.092 for all data
REM R1 = 0.0268 for 721 Fo > 4sig(Fo) and 0.0282 for all 745 data
REM 54 parameters refined using 1 restraints
END
WGHT      0.0450      0.0625
REM Highest difference peak  0.379,  deepest hole -0.131,  1-sigma level  0.043
Q1    1   0.0593  0.0543  0.0102  11.00000  0.05    0.38
Q2    1   0.4649  0.0351  0.6191  10.50000  0.05    0.15
Q3    1   0.0145  0.1557  0.0749  11.00000  0.05    0.15
Q4    1  -0.0430  0.2546  0.1235  11.00000  0.05    0.14
Q5    1  -0.0413  0.2317  0.0075  11.00000  0.05    0.14
Q6    1   0.0664  0.2329 -0.0663  11.00000  0.05    0.13
Q7    1   0.2670  0.2330  0.3059  10.50000  0.05    0.12
Q8    1   0.0563  0.2278  0.1072  11.00000  0.05    0.11
Q9    1   0.0070  0.1894  0.2328  11.00000  0.05    0.09
Q10   1   0.0511  0.1678 -0.1509  11.00000  0.05    0.09
Q11   1   0.6579  0.1579  0.7114  10.50000  0.05    0.09
Q12   1   0.2395  0.2605  0.0335  10.50000  0.05    0.08
Q13   1   0.2071  0.2929  0.0137  10.50000  0.05    0.08
Q14   1   0.0093  0.2970  0.0049  11.00000  0.05    0.08
Q15   1   0.1549  0.3451  0.4567  10.50000  0.05    0.08
Q16   1   0.3863  0.1137  0.6464  10.50000  0.05    0.08
Q17   1   0.2110  0.2890  0.5233  10.50000  0.05    0.08
Q18   1   0.5518  0.0518  0.7248  10.50000  0.05    0.08
Q19   1   0.5495  0.0495  0.9482  10.50000  0.05    0.08
Q20   1   0.0562  0.2337 -0.2878  11.00000  0.05    0.07
;
_shelx_res_checksum              7890
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.00512(11) 0.09200(10) 0.0161(4) 0.0143(3) Uani d 1 . .
C C2 0.42195(10) 0.07805(10) 0.5294(5) 0.0137(4) Uani d 1 . .
H H2 0.4703(15) 0.1281(16) 0.407(5) 0.016 Uiso d 1 . .
C C3 0.500000 0.000000 0.7310(7) 0.0129(5) Uani d 1 . .
H H3 0.5480(17) 0.0480(17) 0.851(6) 0.015 Uiso d 1 . .
N N1 0.34377(9) 0.15623(9) 0.7173(4) 0.0126(3) Uani d 1 . .
H H1A 0.3011(18) 0.1989(18) 0.601(7) 0.015 Uiso d 1 . .
H H1B 0.3902(15) 0.2026(15) 0.834(5) 0.015 Uiso d 1 . .
O O1 0.01160(8) 0.20294(8) 0.0165(3) 0.0188(3) Uani d 1 . .
O O2 0.21736(10) 0.28264(10) 0.2827(4) 0.0244(4) Uani d 1 . .
H H2A 0.1556(18) 0.2608(18) 0.191(5) 0.029 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
C1 0.0114(5) 0.0119(6) 0.0196(5) 0.0002(4) -0.0025(5) 0.0017(7)
C2 0.0144(5) 0.0144(5) 0.0123(7) 0.0006(6) -0.0005(6) 0.0005(6)
C3 0.0132(7) 0.0132(7) 0.0124(11) 0.0005(9) 0.000 0.000
N1 0.0117(5) 0.0117(5) 0.0144(6) 0.0004(5) -0.0013(5) 0.0013(5)
O1 0.0149(4) 0.0098(4) 0.0316(5) -0.0004(3) -0.0064(5) 0.0014(5)
O2 0.0197(5) 0.0197(5) 0.0337(9) -0.0071(6) -0.0117(5) 0.0117(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C1 . 3 135.16(13) ?
O1 C1 C1 . 4 134.84(13) ?
C1 C1 C1 3 4 89.9990(10) ?
N1 C2 C3 . . 111.80(18) ?
N1 C2 H2 . . 107.1(11) ?
C3 C2 H2 . . 109.4(11) ?
N1 C2 H2 . 7 107.1(11) ?
C3 C2 H2 . 7 109.4(11) ?
H2 C2 H2 . 7 112(2) ?
C2 C3 C2 . 2_655 109.9(2) ?
C2 C3 H3 . . 108.8(8) ?
C2 C3 H3 2_655 . 108.8(8) ?
C2 C3 H3 . 2_655 108.8(8) ?
C2 C3 H3 2_655 2_655 108.8(8) ?
H3 C3 H3 . 2_655 112(3) ?
C2 N1 H1A . . 110(2) ?
C2 N1 H1B . . 108.0(11) ?
H1A N1 H1B . . 109.7(14) ?
C2 N1 H1B . 7 108.0(11) ?
H1A N1 H1B . 7 109.7(14) ?
H1B N1 H1B . 7 111(2) ?
H2A O2 H2A . 7 105(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.2527(14) ?
C1 C1 3 1.4687(15) ?
C1 C1 4 1.4687(15) ?
C2 N1 . 1.488(2) ?
C2 C3 . 1.520(3) ?
C2 H2 . 0.946(19) ?
C2 H2 7 0.946(19) ?
C3 H3 . 0.92(3) ?
C3 H3 2_655 0.92(3) ?
N1 H1A . 0.85(3) ?
N1 H1B . 0.896(19) ?
N1 H1B 7 0.896(19) ?
O2 H2A . 0.84(2) ?
O2 H2A 7 0.84(2) ?
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
C2 H2 O1 5 0.946(19) 2.590(19) 3.4712(18) 155.1(14) ?
N1 H1A O2 . 0.85(3) 1.92(3) 2.758(2) 171(3) yes
N1 H1B O1 5_556 0.896(19) 1.905(18) 2.7887(12) 168.4(17) yes
O2 H2A O1 . 0.84(2) 1.91(2) 2.7413(13) 175(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 C2 . . . 2_655 180.000000 ?