#------------------------------------------------------------------------------
#$Date: 2023-08-24 04:45:17 +0300 (Thu, 24 Aug 2023) $
#$Revision: 285857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022845.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_2022845
loop_
_publ_author_name
'Mocilac, Pavle'
'Pohl, Fabian'
'Gallagher, John F.'
_publ_section_title
;
 The unusual (syn-/anti-)2 conformation of a dimethoxypyrimidyl-based
 tennimide
;
_journal_coeditor_code           EX2073
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023006837
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C52 H40 N16 O16, 0.167H2 O'
_chemical_formula_moiety         'C52 H40 N16 O16, 0.167(H2 O)'
_chemical_formula_sum            'C52 H40.33 N16 O16.17'
_chemical_formula_weight         1148.02
_chemical_name_common            Dimethoxypyrimidyltennimide
_chemical_name_systematic
;
3,11,19,27-Tetrakis(4,6-dimethoxypyrimidin-2-yl)-3,11,19,27,33,34,35,36-\
octaazapentacyclo[27.3.1.1^5,9^.1^13,17^.1^21,25^]hexatriaconta-\
1(33),5,7,9(36),13(35),14,16,21(34),22,24,29,31-dodecaen-\
2,4,10,12,18,20,26,28-octone 0.167-hydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8065(10)
_cell_length_b                   10.0745(6)
_cell_length_c                   28.847(3)
_cell_measurement_reflns_used    2330
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      63.57
_cell_measurement_theta_min      2.80
_cell_volume                     5465.5(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL14/6</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL14/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT14/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14675
_diffrn_reflns_theta_full        61.080
_diffrn_reflns_theta_max         63.639
_diffrn_reflns_theta_min         3.064
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2330
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>ABSFAC</i>; Clark & Reid, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2374.7
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.178
_refine_ls_extinction_coef       0.00055(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0686P)^2^+1.3472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                3036
_reflns_number_total             4439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ex2073sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        5465.6(7)
_cod_database_code               2022845
_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   0.719
_shelx_estimated_absorpt_t_max   0.969
_shelx_hkl_file
;
   0   0   2 53601.7 1403.34   3
   0   0   3-49.4135 97.8786   3
   0   0   4 242094. 4102.11   3
   0   0   5 14.0231 118.091   3
   0   0   6 999999. 10074.0   3
   0   0   7 896.461 352.324   3
   0   0   8 118060. 3986.50   3
   0   0   9 64.2605 75.1048   8
   0   0  10 42572.7 1245.06   8
   0   0 -11 139.266 106.723   6
   0   0  11-0.98501 67.5866   8
   0   0  12 20264.4 952.583   8
   0   0 -12 21384.6 986.662   6
   0   0 -13 427.667 206.467   5
   0   0 -13 104.684 87.7354   6
   0   0  13 428.545 169.650   8
   0   0 -14 48671.3 1635.60   6
   0   0 -14 48791.6 1703.95   5
   0   0  14 48038.2 1609.04   8
   0   0 -15 178.686 135.564   6
   0   0  15-79.7581 149.931   8
   0   0  16 1880.42 360.654   8
   0   0 -16 1822.42 326.692   5
   0   0 -17 101.958 142.880   5
   0   0 -18 10881.4 954.531   5
   0   0 -19-1.76975 123.502   5
   0   0 -20 6189.65 769.495   5
   0   0 -21-219.990 246.597   5
   0   0 -22 1050.45 369.349   5
   0   0 -23 209.943 164.806  18
   0   0 -24 1167.23 397.667  18
   0   0 -25-45.6814 152.799  18
   0   0 -26 6873.51 968.630  18
   0   0 -27-68.5062 237.492  18
   0   0 -28 586.858 376.234  18
   0   0 -29 55.8700 188.727  18
   0   0 -30 2581.75 575.208  18
   0   0 -31 117.869 192.441  18
   0   0 -32 91.0122 180.177  18
   0   0 -33-73.1326 182.748  18
   1   0   1 63.9292 62.8673   1
   1   0   2 21012.2 934.380   3
   1   0   3 92.9448 112.747   3
   1   0   4 39635.5 1672.83   3
   1   0   5 10.2306 90.9971   3
   1   0   6 352496. 6205.77   3
   1   0   7 80.2463 177.823   3
  -1   0  -8 374739. 3535.89   6
   1   0  -8 374736. 3486.90   5
   1   0   8 359778. 7304.33   3
   1   0   8 379957. 3481.23   8
  -1   0   8 360438. 7107.16   3
   1   0   9 129.981 113.677   8
   1   0  -9-55.4784 104.050   5
  -1   0  -9 144.282 101.927   6
  -1   0  10 61894.0 1420.42   8
  -1   0 -10 61794.8 1594.83   6
   1   0  10 58689.7 1541.00   8
   1   0 -10 58975.1 1570.91   5
  -1   0  11 183.108 110.138   8
  -1   0 -11 257.476 144.827   6
   1   0  11 155.273 116.384   8
   1   0 -11-17.9866 117.594   5
  -1   0  12 300149. 3489.51   8
  -1   0 -12 294854. 3840.27   6
   1   0 -12 298333. 3856.54   5
   1   0  12 291358. 3771.89   8
   1   0  13-39.7602 110.166   8
   1   0 -13 149.047 152.982   5
  -1   0 -13-25.7392 96.7317   6
  -1   0  13 39.2966 69.2906   8
   1   0 -14 188804. 3402.58   5
  -1   0  14 188615. 3042.14   8
   1   0  14 183973. 3250.55   8
  -1   0 -14 183579. 3327.30   6
   1   0 -15 33.4828 137.554   5
   1   0  15-11.0518 160.029   8
  -1   0 -15 227.550 189.091   6
   1   0 -16 61548.3 2110.67   5
  -1   0 -16 59762.3 2065.70   6
   1   0  16 60883.4 2024.51   8
  -1   0 -16 61949.3 2083.94   5
   1   0  17-127.712 118.701   8
  -1   0 -17 113.731 180.613   5
  -1   0 -17-91.1617 144.599   6
   1   0 -17 112.015 136.472   5
   1   0 -18 25921.9 1510.29   5
   1   0  18 22713.9 1320.58   8
  -1   0 -18 24773.0 1429.70   5
  -1   0 -19 460.625 238.698   5
   1   0 -19 1.37907 168.882   5
  -1   0 -20 4442.02 648.937   5
   1   0 -20 4026.84 636.110   5
  -1   0 -21-234.107 115.534   5
   1   0 -21 264.434 224.856   5
   1   0 -22 1295.50 422.710   5
  -1   0 -22 1413.24 347.861   5
  -1   0 -22 1371.84 424.494  18
   1   0 -23-219.423 268.959  18
  -1   0 -23 124.734 158.925  18
  -1   0 -24 352.269 261.555  18
   1   0 -24 133.448 196.658  18
   1   0 -25 7.51641 204.362  18
  -1   0 -25-108.903 147.410  18
   1   0 -26 4435.35 787.073  18
  -1   0 -26 3524.74 683.691  18
  -1   0 -27 104.754 204.677  18
   1   0 -27-148.212 273.974  18
  -1   0 -28 1771.18 511.054  18
   1   0 -28 2372.54 557.653  18
  -1   0 -29 61.1345 222.279  18
   1   0 -29 21.1479 204.684  18
   1   0 -30 1453.70 429.454  18
  -1   0 -30 1156.99 348.822  18
   1   0 -31-150.788 183.923  18
  -1   0 -31 276.340 248.041  18
   1   0 -32 982.923 331.529  18
  -1   0 -32 1393.95 399.382  18
   1   0 -33 45.3377 221.118  18
  -1   0 -33 376.849 230.013  18
   2   0   0 93497.1 2396.52   1
   2   0   1 88.5290 82.8604   1
   2   0   2 113405. 2822.13   1
   2   0   3 76.3019 105.021   1
   2   0   4 189.292 165.694   3
   2   0   5-78.8767 99.3687   3
   2   0   6 18166.6 1445.49   3
   2   0   7-161.357 184.082   3
  -2   0  -7 61.6387 77.7791   6
   2   0   7 57.4567 89.0432   8
   2   0   8 45381.8 2637.96   3
   2   0   8 44523.8 1294.94   8
  -2   0  -8 44400.6 2513.13   3
   2   0  -8 45457.8 1266.80   5
  -2   0  -8 44572.7 1306.30   6
   2   0   9 130.075 83.7363   8
   2   0  -9 11.0813 98.5229   5
  -2   0  -9 71.3504 82.4139   6
  -2   0  10 48315.9 1234.30   8
  -2   0 -10 48461.7 1509.01   6
   2   0 -10 49237.9 1541.06   5
   2   0  10 48908.6 1486.88   8
   2   0 -11-83.4627 166.529   5
   2   0  11 85.6396 111.702   8
  -2   0  11 14.8074 78.4573   8
  -2   0 -11 0.48547 94.4102   6
   2   0  12 21307.8 1063.26   8
  -2   0 -12 20289.8 1056.65   6
   2   0 -12 21796.0 1112.96   5
   2   0  13 30.3249 106.194   8
   2   0 -13-75.0684 151.466   5
  -2   0 -13 42.2938 108.365   6
   2   0 -14 1205.44 250.115   5
  -2   0 -14 584.087 232.251   6
   2   0  14 564.858 171.115   8
   2   0 -15 173.699 182.769   5
   2   0  15-172.130 180.168   8
  -2   0 -15-77.6430 169.124   6
   2   0  16 42315.0 1741.08   8
   2   0 -16 42687.6 1828.31   5
  -2   0 -16 41611.4 1778.44   6
   2   0  17 47.4877 99.4525   8
   2   0 -17-19.2176 142.426   5
  -2   0 -17 297.026 254.753   6
  -2   0 -18 2570.53 486.220   5
   2   0  18 2546.13 452.244   8
  -2   0 -18 2200.16 448.262   6
   2   0 -18 2601.29 482.236   5
  -2   0 -19 64.0723 419.206   5
   2   0  19 49.7516 140.465   8
   2   0 -19-255.372 266.752   5
  -2   0 -19-16.6962 106.741   6
  -2   0 -20 578.193 249.768   5
  -2   0 -21 112.523 175.389   5
   2   0 -22 207.382 220.350  18
  -2   0 -22-31.6927 237.149  18
  -2   0 -22 229.979 209.892   5
   2   0 -23 38.6668 255.703  18
  -2   0 -23-121.020 309.361   5
  -2   0 -23-31.4791 149.848  18
  -2   0 -24 3615.91 687.600  18
   2   0 -24 2606.17 646.545  18
  -2   0 -25 166.194 251.202  18
   2   0 -25-189.912 260.813  18
  -2   0 -26 306.843 268.220  18
   2   0 -26-24.8685 215.422  18
   2   0 -27 570.731 407.898  18
  -2   0 -27 132.728 197.721  18
   2   0 -28-448.778 290.739  18
  -2   0 -28 72.6973 154.367  18
  -2   0 -29-284.766 254.995  18
   2   0 -29-186.462 258.958  18
  -2   0 -30-243.909 308.374  18
   2   0 -30 223.458 202.550  18
   2   0 -31-212.198 267.694  18
  -2   0 -31 4.53353 184.338  18
   2   0 -32 2919.80 532.706  18
  -2   0 -32 3347.66 627.010  18
  -2   0 -33 376.648 205.659  18
   3   0   0 156.947 109.215   1
   3   0   1 333.449 210.674   1
   3   0   2 87814.7 2989.41   1
   3   0   3 143.221 203.744   1
   3   0   4 159.602 160.528   1
   3   0   5-7.23298 140.355   1
   3   0   6 460002. 3868.36   8
  -3   0  -6 464859. 3901.09   6
   3   0   7 97.9253 227.860   3
   3   0   7 169.083 130.330   8
  -3   0  -7 110.216 98.8709   6
  -3   0  -8 650521. 5263.60   6
   3   0   8 633660. 5188.75   8
  -3   0  -9 22.1937 86.7239   6
   3   0   9 103.746 109.644   8
  -3   0 -10 16813.4 932.173   6
   3   0  10 16723.0 925.886   8
  -3   0 -11 54.8472 117.878   6
   3   0  11 4.46200 78.5814   8
   3   0  12 1485.61 301.993   8
  -3   0 -12 1718.52 334.319   6
   3   0  13 88.4749 97.4712   8
  -3   0 -13 25.6904 125.255   6
   3   0  14 55137.8 1918.16   8
  -3   0 -14 54251.8 1953.73   6
   3   0  15-136.439 203.136   8
  -3   0 -15-23.1791 147.377   6
   3   0  16 19266.1 1224.06   8
  -3   0 -16 19313.6 1257.50   6
  -3   0 -17-17.1289 118.628   6
   3   0  17 0.80514 154.846   8
  -3   0 -18 236.228 191.779   6
  -3   0 -19-137.630 157.373   6
  -3   0 -20 2523.80 498.492   5
  -3   0 -20 2066.76 489.423   6
  -3   0 -21 59.8575 150.669   5
  -3   0 -22 5705.06 790.478   5
  -3   0 -22 4441.89 737.540  18
   3   0 -22 4775.98 742.653  18
  -3   0 -23 476.848 316.134   5
  -3   0 -23-20.6179 196.503  18
   3   0 -23-129.578 239.696  18
  -3   0 -24 1629.13 515.836  18
   3   0 -24 1217.87 466.314  18
  -3   0 -25 5.04471 237.182  18
   3   0 -25 117.763 163.100  18
  -3   0 -26 255.648 214.472  18
   3   0 -26 38.6086 266.775  18
  -3   0 -27 158.244 195.668  18
   3   0 -27 256.865 215.470  18
   3   0 -28 151.067 153.767  18
  -3   0 -28 291.765 265.800  18
  -3   0 -29-325.347 309.219  18
  -3   0 -30 263.765 174.580  18
  -3   0 -31-156.367 170.136  18
  -3   0 -32 745.682 332.838  18
  -3   0 -33-378.819 204.845  18
   4   0   0 818079. 10115.9   1
   4   0   1-52.2900 188.279   1
   4   0   2 257265. 5870.86   1
   4   0   3-97.7635 224.536   1
   4   0   4 533.046 276.826   1
   4   0   5 129.334 96.0189   8
  -4   0  -5 130.160 116.910   6
   4   0   5 73.4676 226.040   1
  -4   0  -6 124410. 4248.16   3
   4   0   6 120419. 4464.96   1
   4   0   6 120785. 2100.81   8
  -4   0  -6 118709. 2132.08   6
  -4   0  -7 11.3719 78.8844   6
   4   0   7 29.6260 75.2744   8
  -4   0  -8 42.5818 105.844   6
   4   0   8-25.8039 86.0102   8
  -4   0  -9-42.0087 111.582   6
   4   0   9 60.5247 98.3350   8
   4   0  10 599.562 221.392   8
  -4   0 -10 348.705 150.566   6
   4   0  11 144.600 112.173   8
  -4   0 -11 241.737 190.729   6
  -4   0 -12 374024. 5087.81   6
   4   0  12 387962. 4974.71   8
  -4   0 -13-3.07924 176.873   6
   4   0  13-34.8967 118.333   8
   4   0  14 76123.8 2370.57   8
  -4   0 -14 76181.5 2426.73   6
   4   0  15-19.2148 175.270   8
  -4   0 -15 185.588 158.920   6
  -4   0 -16 11756.3 1029.27   6
  -4   0 -17 143.054 238.366   6
  -4   0 -18 43575.8 2104.32   6
  -4   0 -19-173.447 139.276   6
  -4   0 -20 294.508 228.202   6
  -4   0 -21-49.5118 243.956   5
  -4   0 -21 84.1391 150.850   6
  -4   0 -22-56.9035 157.798   5
  -4   0 -22-201.829 228.614   6
  -4   0 -22 194.638 215.591  18
  -4   0 -23-26.8397 174.442  18
  -4   0 -24 2062.24 521.724  18
  -4   0 -25-0.63323 179.146  18
  -4   0 -26 187.289 174.056  18
  -4   0 -27-230.683 330.642  18
  -4   0 -28-12.0732 204.430  18
  -4   0 -29 376.440 334.408  18
  -4   0 -30 29.3167 172.563  18
  -4   0 -31-39.9113 138.258  18
  -4   0 -32 563.373 315.003  18
   5   0   1-216.089 262.641   1
   5   0  -1 36.2799 83.8343   4
   5   0   2 671237. 10530.1   1
   5   0  -2 667990. 4824.87   4
   5   0  -3-22.4301 80.5220   4
  -5   0  -3 109.100 73.7865   6
   5   0   3 67.7306 187.612   1
  -5   0  -4 549457. 4406.42   6
   5   0   4 559716. 10006.9   1
   5   0   4 549770. 4402.10   4
  -5   0  -5-39.8399 84.8648   6
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   1   1 -27 333.517 231.074  18
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   1   1 -30 2872.75 591.667  18
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   2   1   0-44.6929 96.2913   1
   2  -1   0 93.5346 83.9708   1
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   2  -1   1 35565.0 1513.47   1
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   2   1   1 35749.1 1526.27   1
   2   1   2 84297.2 2463.78   1
   2  -1   2 83159.4 2440.21   1
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   2   1   3 9162.37 848.671   1
   2  -1   3 8314.23 803.061   1
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   2  -1   5 84842.4 2911.37   3
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   2   1   5 80841.7 2865.42   3
   2   1   6 14919.9 687.584   8
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   2  -1   6 13351.2 1237.44   3
   2   1   6 15134.6 1326.64   3
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   2  -1   7 79787.1 3243.51   3
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   2   1   7 82370.9 3349.50   3
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   2   1   7 87597.0 1754.93   8
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   2   1  -8 108685. 2151.43   5
   2   1   8 106699. 2061.89   8
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   2  -1   8 104106. 4001.33   3
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   2   1   8 99835.9 3943.74   3
   2   1  -9 39450.4 1429.47   5
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   2  -1  -9 41212.5 1173.61   5
   2   1   9 39973.1 1325.72   8
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   2   1 -10 15768.9 935.810   5
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   2  -1 -10 16614.3 801.170   5
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   2  -1 -11 11148.4 700.493   5
   2   1  11 10334.5 731.423   8
   2   1 -11 11596.1 834.091   5
   2  -1 -12 11375.8 745.911   5
   2   1  12 11399.7 809.505   8
   2   1 -12 12974.4 921.626   5
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   2   1 -13 81639.2 2385.16   5
   2   1  13 75456.7 2194.22   8
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   2  -1 -13 79462.4 2053.04   5
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   2   1 -14 68385.7 2255.28   5
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   2  -1 -14 70407.0 2025.28   5
   2   1  14 67528.5 2145.94   8
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   2   1 -15 100294. 2849.52   5
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   2   1  15 96656.8 2678.33   8
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   2  -1 -15 100636. 2523.59   5
   2   1 -16 6521.90 755.389   5
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   2   1  16 5997.20 693.749   8
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   2   1  17 14739.3 1127.24   8
   2   1 -17 16053.0 1225.19   5
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   2   1  18-74.6836 128.459   8
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   2   1 -18 49.2226 154.166   5
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   2   1  19 884.908 324.016   8
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   2   1 -19 991.503 320.639   5
   2   1  20 1124.68 356.008   8
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   2   1  21 626.769 276.369   8
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   2  -1 -22 202.221 189.671  18
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   2   1 -24 32.0731 184.719  18
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   2  -1 -24-189.093 230.463  18
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   2   1 -25 773.856 294.043  18
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   2  -1 -26 1018.49 401.035  18
   2   1 -26 1040.35 404.936  18
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   2   1 -27 3558.06 746.137  18
   2  -1 -27 2407.85 594.519  18
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   2   1 -28-138.704 235.521  18
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   2   1 -29 3307.47 660.786  18
   2   1 -30 976.090 379.920  18
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   2   1 -31 371.132 273.969  18
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  -3  -1   0 542156. 7056.69   1
  -3   1   0 539478. 7004.64   1
   3   1   0 532140. 6978.47   1
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   3  -1   1 151227. 3805.36   1
  -3  -1   1 156236. 3812.77   1
   3   1   1 157234. 3855.67   1
   3  -1   2 194116. 4432.30   1
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  -3   1  -2 199993. 4358.87   1
   3   1   2 195112. 4462.18   1
  -3   1  -3 162667. 3943.14   3
   3  -1   3 158489. 4131.29   1
   3   1   3 165055. 4220.55   1
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  -3   1  -4 12456.4 1128.11   3
   3   1   4 11063.1 1128.13   1
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   3  -1   4 12386.2 1199.03   1
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   3   1   5 43070.3 1157.59   8
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   3  -1   5 37438.4 2143.80   1
   3   1   5 39942.9 2245.58   1
   3   1   6 5600.91 879.994   1
   3  -1   6 5764.97 882.998   1
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   3   1   6 6755.06 497.275   8
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   3   1   7 83038.0 1807.96   8
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   3   1   8 30951.6 1149.09   8
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   3   1   9 2695.64 359.142   8
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   3   1  10 251.250 144.617   8
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   3   1  11 6176.58 584.977   8
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   3   1 -11 6022.67 631.158   5
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   3   1 -12 1924.22 355.539   5
   3   1  12 2200.38 379.169   8
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   3   1 -13-404.848 367.982   5
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   3   1  13 31.7496 130.488   8
   3   1  14 13875.3 1005.41   8
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   3   1  15 1043.22 312.995   8
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   3   1  16 3829.45 574.367   8
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   3   1  17 109.572 125.378   8
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   3   1 -26 915.597 389.584  18
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   4   1   1 253.879 204.737   1
   4  -1   1 74.4702 178.873   1
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   4   1   2 90089.6 3464.63   1
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   4  -1   2 90986.0 3451.57   1
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   4  -1   3 287464. 6291.71   1
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   4   1   3 281718. 6278.75   1
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   4   1   4 88056.5 3603.27   1
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   4  -1   4 87544.5 3562.61   1
   4   1   4 90024.7 1648.03   8
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   4   1   5 226639. 5946.83   1
   4   1   5 226513. 2841.04   8
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   4  -1   5 217004. 5821.57   1
   4  -1   6 58911.7 3114.76   1
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   4   1   6 57623.3 3098.47   1
   4   1   6 61872.6 1561.46   8
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   4   1   7 13691.8 782.285   8
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   4   1   8 131630. 2578.06   8
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   4   1   9 35133.7 1366.39   8
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   4   1  12 104500. 2626.90   8
   4   1  13 2344.96 433.384   8
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   4   1  14 667.003 250.443   8
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   4   1  15 15609.9 1144.58   8
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   4   1  16 2971.12 539.792   8
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   4   1  17 14954.6 1194.03   8
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   4   1  18 195.783 256.196   8
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   4   1  19 11078.9 1075.61   8
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   4   1 -22 6624.60 902.162  18
   4   1 -22 6491.93 844.523  14
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   4   1 -23 4397.92 718.201  14
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   4   1 -23 4264.76 748.893  18
   4   1 -24 1872.57 437.330  18
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  -5   1   0 470.431 264.120   1
   5   1   0 587.896 161.920   4
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   5  -1   1 281565. 6679.63   1
   5   1   1 285784. 6772.98   1
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   5  -1   1 288661. 2883.43   4
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   5   1   1 285228. 3170.99   4
   5   1  -1 285037. 3305.20   4
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   5   1   2 69045.2 1562.82   4
   5   1   2 69360.8 3365.70   1
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   5  -1   2 68300.0 3319.53   1
   5   1  -2 69761.3 1665.69   4
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   5  -1   2 68123.6 1434.87   4
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  -5  -1   2 70588.9 3331.07   1
  -5   1  -2 69938.6 3315.46   1
   5   1   3 122526. 1882.12   8
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  -5  -1  -3 123465. 4378.11   1
  -5   1   3 120708. 4469.43   1
  -5   1  -3 120333. 2121.84   6
   5  -1   3 121374. 4521.77   1
  -5   1  -3 121729. 4360.00   1
   5   1   3 119316. 4531.37   1
  -5  -1  -3 121874. 1890.27   6
   5   1   3 120498. 2064.11   4
   5   1   4 144.420 164.254   1
   5   1   4 356.011 131.462   8
  -5   1  -4 183.811 109.051   6
  -5  -1  -4 266.536 96.0867   6
   5  -1   4 217.204 187.115   1
   5   1   4 112.615 98.4709   4
   5   1   5 18605.3 850.556   4
  -5   1   5 18581.1 754.210   8
  -5   1  -5 19302.4 915.284   6
   5  -1  -5 19764.2 837.650   4
  -5  -1  -5 19179.6 862.946   6
   5   1   5 19950.8 866.875   8
  -5  -1  -6 7001.61 582.879   6
   5   1   6 8265.59 604.663   8
  -5   1  -6 7188.47 577.304   6
  -5   1   6 7329.03 479.958   8
  -5   1   7 27628.9 961.413   8
  -5   1  -7 29371.1 1218.12   6
  -5  -1  -7 27406.3 1159.16   6
   5   1   7 28400.4 1197.04   8
  -5   1  -8 305.671 148.861   6
  -5  -1  -8 178.365 164.125   6
  -5   1   8 205.008 84.9236   8
   5   1   8 151.010 156.577   8
  -5  -1  -9-140.438 170.484   6
   5   1   9 277.370 173.157   8
  -5   1  -9 125.796 110.775   6
  -5  -1 -10 16928.5 1060.16   6
  -5   1 -10 18825.2 1116.20   6
   5   1  10 18687.7 1094.81   8
   5   1  11 39855.1 1646.18   8
  -5   1 -11 38623.3 1655.10   6
  -5  -1 -11 36496.3 1575.69   6
  -5   1 -12 3673.20 517.739   6
   5   1  12 3594.62 529.693   8
  -5  -1 -12 3803.13 531.089   6
  -5   1 -13 9068.10 867.238   6
  -5  -1 -13 7178.82 787.132   6
   5   1  13 8678.49 828.997   8
   5   1  14 16018.8 1157.36   8
  -5  -1 -14 15680.7 1150.89   6
  -5   1 -14 14282.8 1119.28   6
   5   1  15 65373.7 2402.92   8
  -5  -1 -15 66902.1 2461.02   6
  -5   1 -15 60795.1 2404.81   6
  -5  -1 -16 4176.64 643.692   6
   5   1  16 3883.04 616.436   8
  -5   1 -16 3264.29 590.867   6
  -5   1 -17 7152.93 856.496   6
  -5  -1 -17 7532.34 901.289   6
   5   1  17 7616.50 866.002   8
   5   1  18 134.321 145.531   8
  -5  -1 -18 485.487 301.298   6
  -5   1 -18 500.111 281.009   6
  -5  -1 -19 101.176 195.880   6
   5   1  19 716.495 269.677   8
  -5   1 -19 271.680 183.745   6
  -5   1 -20 522.812 292.878   6
  -5  -1 -20-3.63880 188.273   6
   5   1  21 311.679 210.927  16
  -5   1 -21 351.343 235.367   6
   5   1 -21 446.824 290.723  14
  -5   1 -21 104.658 279.763  18
  -5  -1 -21 395.650 226.541   6
  -5   1 -22 11365.0 1162.04   5
   5   1  22 8327.12 948.787  16
   5   1 -22 12025.0 1202.17  14
  -5   1 -22 10395.5 1117.69  18
   5   1 -23 2212.26 525.227  14
  -5   1 -23 1972.95 568.222  18
   5   1 -24 382.205 213.932  14
  -5   1 -24-234.484 246.588  18
   5   1 -25 480.396 270.549  14
  -5  -1 -25 536.013 378.647  18
  -5   1 -25-117.008 271.629  18
  -5   1 -26 1236.96 448.313  18
  -5  -1 -26 2232.90 617.199  18
  -5  -1 -27 344.168 251.178  18
  -5   1 -27 180.507 253.421  18
  -5  -1 -28 749.278 381.045  18
  -5   1 -28 906.272 345.318  18
  -5   1 -29-66.3992 149.134  18
  -5  -1 -29-224.205 247.941  18
  -5  -1 -30 232.642 277.364  18
  -5   1 -30 110.867 231.134  18
  -5   1 -31-584.838 365.690  13
  -5  -1 -31-32.3106 201.887  18
  -5   1 -32 301.114 150.316  18
  -5  -1 -32 325.622 277.383  18
   6  -1   0 57.5663 77.7327   4
  -6   1   0 162.813 69.8868   6
   6   1   0-9.20967 88.3561   4
  -6   1  -1 13554.1 727.612   6
  -6   1   1 14329.2 717.163   6
   6   1   1 14503.3 799.879   4
   6   1  -1 14608.4 825.167   4
   6  -1   1 13574.4 702.573   4
   6  -1  -1 15171.5 744.607   4
  -6   1   2 32540.6 1075.07   6
  -6   1  -2 33263.0 1175.17   6
   6   1   2 32740.8 1180.23   4
   6  -1   2 31790.6 1087.05   4
   6  -1  -2 30700.4 1091.94   4
  -6  -1  -2 31390.1 984.475   6
   6   1  -2 32783.4 1255.17   4
   6   1   3 39067.2 1291.04   4
   6   1  -3 37150.6 1360.91   4
  -6  -1  -3 39355.2 1155.51   6
   6  -1  -3 37234.9 1191.00   4
  -6   1  -3 36795.1 1278.73   6
  -6   1   3 37639.9 1137.64   6
   6  -1   3 37677.1 1211.58   4
  -6  -1  -4 19750.5 874.181   6
  -6   1   4 19662.8 820.661   6
  -6   1  -4 20219.5 965.528   6
   6   1   4 19705.3 929.487   4
   6  -1  -4 20513.4 903.586   4
  -6   1   5 5289.52 427.212   8
   6   1   5 5111.14 462.121   8
   6  -1  -5 4772.56 446.700   4
  -6  -1  -5 5467.17 487.285   6
   6   1   5 5365.06 499.284   4
  -6   1  -5 5605.35 526.652   6
  -6   1  -6 9207.51 711.295   6
   6   1   6 9534.73 660.340   8
   6  -1  -6 9102.00 635.230   4
  -6   1   6 9232.75 558.927   8
  -6  -1  -6 9444.84 671.962   6
  -6   1  -7 30739.2 1336.25   6
  -6  -1  -7 31365.3 1281.20   6
   6   1   7 29850.6 1260.02   8
  -6   1  -8 3205.03 442.099   6
  -6  -1  -8 3261.06 445.398   6
   6   1   8 3233.53 440.167   8
  -6   1  -9 67857.3 2121.97   6
   6   1   9 65342.5 2045.49   8
  -6  -1  -9 65866.5 2088.74   6
  -6   1 -10 34972.8 1590.10   6
  -6  -1 -10 36082.3 1600.90   6
   6   1  10 37892.9 1621.57   8
  -6   1 -11 2308.76 445.728   6
  -6  -1 -11 2373.63 430.072   6
   6   1  11 2318.02 424.739   8
  -6   1 -12 3268.80 541.433   6
   6   1  12 3132.52 513.483   8
  -6  -1 -12 3026.09 502.685   6
  -6  -1 -13 573.215 273.324   6
   6   1  13 626.504 240.133   8
  -6   1 -13 642.039 298.487   6
  -6  -1 -14 29.9005 167.223   6
  -6   1 -14 256.026 260.719   6
   6   1  14 287.743 219.788   8
  -6   1 -15 1486.83 403.821   6
  -6  -1 -15 937.611 335.020   6
   6   1  15 1563.03 393.736   8
  -6  -1 -16 4198.78 666.685   6
  -6   1 -16 4184.02 701.682   6
   6   1  16 3945.99 636.067   8
  -6   1 -17 11075.8 1114.35   6
  -6  -1 -17 12433.0 1177.18   6
  -6   1 -18 4882.06 763.045   6
  -6  -1 -18 4223.27 707.504   6
  -6  -1 -19 294.287 255.556   6
  -6   1 -19 165.113 191.532   6
  -6  -1 -20 1793.72 509.224   6
  -6   1 -20 981.734 397.702   6
   6   1 -20 921.824 341.181  14
  -6  -1 -21 1503.20 519.066   6
   6   1 -21 2442.26 529.723  14
  -6   1 -21 1763.85 517.634   6
  -6   1 -21 1602.50 478.742  18
   6   1  21 1055.29 307.168  16
   6   1 -22 6952.16 931.274  14
  -6   1 -22 6534.96 922.643  18
   6   1  22 6019.68 862.627  16
  -6   1 -23 6136.16 886.853  18
   6   1  23 5434.46 833.539  16
   6   1 -23 5483.62 812.867  14
   6   1 -24 4347.35 760.152  14
  -6   1 -24 3652.19 687.536  18
   6   1  24 4750.79 775.579  16
  -6   1 -25-162.630 265.910  18
  -6  -1 -25-26.3784 227.335  18
   6   1 -25-813.738 350.778  14
   6   1 -26 240.469 199.772  14
  -6   1 -26 238.351 199.622  18
  -6  -1 -26 480.997 304.009  18
  -6   1 -27 1273.88 406.171  18
  -6  -1 -27 1509.96 480.608  18
  -6  -1 -28 307.699 254.656  18
  -6   1 -28-132.681 203.131  18
  -6  -1 -29 220.856 237.088  18
  -6   1 -29 80.0926 180.829  18
  -6  -1 -30-36.3866 217.427  18
  -6   1 -30-170.590 199.599  13
  -6   1 -30-289.393 211.299  18
  -6  -1 -31 442.273 278.025  18
  -6   1 -31 373.475 251.313  13
  -6   1 -31 258.606 242.139  18
  -6   1 -32-166.511 143.793  18
  -6  -1 -32 188.256 203.454  18
   7   1   0 84415.5 2090.04   4
   7  -1   0 81238.0 1887.12   4
  -7   1   0 87199.7 1939.43   6
  -7   1  -1 2790.29 360.104   6
  -7  -1  -1 2432.84 275.248   6
   7   1  -1 2848.40 393.675   4
   7  -1  -1 3114.31 380.295   4
   7  -1   1 3033.71 361.635   4
   7   1   1 2897.14 398.734   4
  -7   1   1 2860.21 359.642   6
   7  -1   2 26725.4 1097.50   4
  -7   1  -2 27500.4 1149.87   6
  -7  -1  -2 26809.5 987.489   6
   7  -1  -2 27256.3 1110.02   4
   7   1   2 28053.4 1196.30   4
   7   1  -2 28307.1 1257.42   4
  -7   1   2 27469.4 1065.09   6
  -7   1  -3 68592.7 1870.76   6
   7  -1   3 70735.5 1805.24   4
   7   1  -3 69666.0 1996.88   4
   7  -1  -3 70717.9 1796.13   4
  -7   1   3 66805.7 1670.62   6
  -7  -1  -3 71778.9 1670.54   6
   7   1   3 67949.3 1859.93   4
  -7   1   4 4069.96 407.682   6
   7   1  -4 3099.48 432.066   4
  -7   1  -4 3854.90 457.668   6
   7  -1  -4 3160.65 392.939   4
  -7  -1  -4 3499.09 395.243   6
   7   1   4 4016.96 453.018   4
   7   1   5 42769.0 1511.15   4
   7  -1  -5 41923.6 1443.34   4
   7   1  -5 40650.1 1581.00   4
  -7  -1  -5 44006.3 1453.46   6
  -7   1  -5 43913.3 1578.66   6
   7  -1  -6 33862.9 1325.31   4
  -7   1  -6 34470.7 1433.28   6
  -7  -1  -6 34512.0 1348.59   6
  -7   1  -7 948.687 256.405   6
  -7  -1  -7 988.744 247.941   6
   7  -1  -7 1212.57 269.345   4
  -7   1  -8 7196.62 709.349   6
  -7  -1  -8 6820.41 675.118   6
   7  -1  -8 6888.44 627.783   4
   7  -1  -9 47087.3 1668.31   4
  -7  -1  -9 46991.2 1844.74   6
  -7   1  -9 46316.7 1849.04   6
  -7  -1 -10 3251.59 530.593   6
  -7   1 -10 4094.46 591.990   6
  -7  -1 -11 2360.37 477.530   6
  -7   1 -11 2324.65 456.439   6
  -7  -1 -12 16667.7 1222.79   6
  -7   1 -12 17297.3 1262.33   6
  -7  -1 -13 593.631 225.063   6
  -7   1 -13 534.958 214.490   6
  -7  -1 -14 49871.5 2218.24   6
  -7   1 -14 51631.5 2360.22   6
  -7   1 -15 7777.54 912.822   6
  -7  -1 -15 6770.09 874.873   6
  -7   1 -16 24076.5 1682.25   6
  -7  -1 -16 26210.8 1714.27   6
  -7  -1 -17 1368.83 437.148   6
  -7   1 -17 831.834 294.966   6
  -7  -1 -18 31293.1 1971.97   6
  -7   1 -18 32653.8 2025.93   6
  -7   1 -19 14.1991 217.695   6
  -7  -1 -19 191.361 302.757   6
  -7   1 -20 4416.72 694.371  18
   7   1  20 3688.50 646.914  16
   7   1 -20 3976.72 707.062  14
  -7  -1 -20 5129.12 816.896   6
  -7   1 -20 3202.04 640.753   6
  -7   1 -21 6727.62 879.321  18
   7   1 -21 6642.36 931.073  14
   7   1  21 5101.30 795.155  16
   7   1 -22 6721.12 943.627  14
   7   1  22 7597.64 970.617  16
  -7   1 -22 6979.25 914.635  18
   7   1 -23-118.739 270.425  14
   7   1  23 406.968 183.237  16
  -7   1 -23 243.913 368.240  18
   7   1 -24 6222.45 896.066  14
   7   1  24 5365.73 794.426  16
  -7   1 -24 4596.64 740.522  18
   7   1 -25 1335.16 443.031  14
  -7   1 -25 1748.66 431.919  18
  -7  -1 -25 2653.03 647.202  18
   7   1  25 1844.63 508.873  16
   7   1 -26 616.977 320.276  14
  -7  -1 -26 809.767 327.550  18
  -7   1 -26 606.952 257.500  18
  -7   1 -27 676.868 330.076  18
  -7  -1 -27 639.939 288.275  18
   7   1 -27 986.933 316.484  14
   7   1 -28-150.798 250.302  14
  -7  -1 -28-224.145 181.163  18
  -7   1 -28-8.87312 239.061  18
  -7  -1 -29 849.415 342.906  18
  -7   1 -29 193.435 219.718  18
  -7   1 -29 670.305 310.400  13
  -7   1 -30 84.1639 195.549  18
  -7  -1 -30 481.939 274.037  18
  -7   1 -30 201.059 198.697  13
  -7  -1 -31 314.386 246.681  18
  -7   1 -31 362.176 196.210  13
  -7   1 -31 252.813 193.749  18
   8   1   0 37.0390 129.982   4
   8  -1   0 3.01492 99.0636   4
  -8   1   0-60.1732 96.5927   6
   8   1   1 7346.85 667.722   4
   8  -1  -1 6745.10 602.827   4
  -8   1  -1 7621.27 621.113   6
  -8   1   1 6446.21 573.662   6
   8   1  -1 7218.04 677.095   4
   8  -1   1 6989.27 604.663   4
  -8   1   2 48091.8 1539.35   6
  -8   1  -2 48978.8 1623.50   6
   8   1  -2 48890.4 1779.43   4
   8  -1   2 47970.6 1585.26   4
   8  -1  -2 49579.2 1619.58   4
   8   1   2 49086.9 1709.68   4
  -8  -1  -3 11477.2 720.500   6
  -8   1   3 11699.3 735.121   6
   8  -1  -3 10377.1 755.004   4
  -8   1  -3 12228.0 828.168   6
   8   1   3 11091.2 797.669   4
   8   1  -3 11281.9 864.002   4
   8  -1   3 11348.0 782.153   4
   8  -1  -4 6525.42 602.158   4
   8   1  -4 6206.43 652.288   4
  -8  -1  -4 6769.63 572.282   6
   8   1   4 6689.88 647.333   4
  -8   1  -4 7195.84 664.710   6
  -8  -1  -5 65400.8 1864.54   6
   8   1   5 63728.1 1963.99   4
  -8   1  -5 63744.4 2014.42   6
   8   1  -5 61190.1 2074.06   4
   8  -1  -5 63655.5 1907.37   4
  -8  -1  -6 422.371 177.542   6
   8   1  -6 421.869 165.790   4
   8  -1  -6 454.543 164.554   4
  -8   1  -6 167.805 132.117   6
   8  -1  -7 29543.9 1350.36   4
   8   1  -7 30360.9 1519.08   4
  -8  -1  -7 32608.3 1436.91   6
  -8   1  -7 30179.4 1461.39   6
   8  -1  -8 3389.84 455.963   4
  -8  -1  -8 4111.23 556.018   6
  -8   1  -8 3412.01 503.879   6
   8  -1  -9 759.804 231.988   4
  -8   1  -9 721.425 257.490   6
  -8  -1  -9 785.162 292.994   6
  -8   1 -10 97439.3 2918.65   6
  -8  -1 -10 97426.4 2865.25   6
   8  -1 -10 100417. 2660.53   4
  -8  -1 -11-20.6158 127.588   6
  -8   1 -11 32.1705 156.882   6
  -8  -1 -12 15914.0 1270.31   6
  -8   1 -12 16622.1 1297.83   6
  -8   1 -13 2600.03 537.406   6
  -8  -1 -13 1803.73 415.659   6
  -8   1 -14 4073.07 701.281   6
  -8  -1 -14 3868.28 653.615   6
  -8  -1 -15 5354.49 805.536   6
  -8   1 -15 5361.91 791.887   6
  -8   1 -16 5383.85 822.757   6
  -8  -1 -16 6190.30 860.634   6
  -8  -1 -17 9.01613 189.048   6
  -8   1 -17 247.740 140.848   6
  -8  -1 -18 48.7970 181.997   6
  -8   1 -18 442.972 341.682   6
   8   1  19 2536.26 569.876  16
   8  -1 -19 1752.62 550.240   9
   8   1 -19 2825.77 615.666  14
  -8   1 -19 1137.94 432.810   6
   8  -1  19 2165.45 528.192  16
   8   1 -20 4307.65 710.511  14
   8   1  20 4072.07 703.728  16
   8   1 -21 6570.34 891.080  14
   8   1  21 5571.21 860.877  16
   8   1 -22 3088.73 693.130  14
   8   1  22 2523.36 600.432  16
   8  -1 -23 503.136 359.159  14
   8   1  23 279.133 299.110  16
   8   1 -23-325.091 325.945  14
  -8   1 -24 1718.75 455.459  18
   8   1  24 2017.50 542.126  16
   8  -1 -24 2138.66 517.166  14
   8   1 -24 1352.96 460.151  14
  -8   1 -25 1426.91 443.350  18
   8   1  25 1372.71 461.871  16
   8   1 -25 1142.48 387.374  14
  -8  -1 -25 2490.47 626.996  18
   8  -1 -25 1089.01 390.039  14
   8   1 -26 2882.44 623.034  14
   8   1  26 2857.26 595.132  16
   8   1 -27 492.120 329.916  14
  -8  -1 -27 450.267 254.442  18
  -8   1 -28 96.1455 180.097  13
  -8   1 -28-646.421 294.987  18
   8   1 -28-259.026 245.816  14
  -8  -1 -28-55.8206 200.935  18
  -8   1 -29 244.833 135.916  18
  -8   1 -29 263.577 186.033  13
   8   1 -29 861.751 254.240  14
  -8  -1 -29 254.495 227.177  18
  -8   1 -30 132.766 173.844  18
  -8  -1 -30 1157.58 312.671  18
   9   1   0 131185. 3025.81   4
  -9   1   0 131813. 2717.07   6
   9  -1   0 124425. 2774.69   4
   9   1   1 38211.9 1631.59   4
   9   1  -1 38475.8 1658.10   4
   9  -1   1 36303.8 1474.72   4
  -9   1   1 39225.3 1457.77   6
   9  -1  -1 37946.9 1521.02   4
  -9   1  -1 36764.0 1458.89   6
   9  -1   2 30344.1 1346.46   4
   9   1  -2 29124.6 1479.91   4
  -9   1  -2 29439.1 1334.17   6
   9   1   2 29372.2 1424.82   4
   9  -1  -2 31776.7 1403.59   4
   9   1   3 4386.13 556.543   4
   9  -1  -3 4337.86 530.838   4
   9  -1   3 4908.94 569.149   4
  -9   1  -3 4177.85 516.730   6
   9   1  -3 4402.86 586.213   4
   9   1   4 6308.10 660.162   4
  -9   1  -4 6977.25 679.292   6
   9   1  -4 5922.36 670.022   4
   9  -1  -4 6514.80 656.794   4
  -9  -1  -4 6321.37 582.451   6
   9   1   5 4205.24 564.844   4
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   9   1  -6 25704.0 1472.04   4
   9  -1  -6 28603.3 1403.18   4
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   9   1  -7 30185.5 1580.35   4
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   9  -1  -7 30165.1 1444.50   4
   9  -1  -8 885.358 254.236   4
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   9   1  -8 928.168 256.711   4
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   9   1  -9 4376.65 629.504   4
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   9  -1 -10 7344.59 752.872   4
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   9   1 -17 4082.13 764.875   9
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  10  -1  -5 175155. 3612.71   4
  10  -1  -6 3550.48 541.975   4
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  12   1  -8 28161.6 1805.16   4
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  12   1 -10 3082.03 637.626   4
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  13  -1   0 19250.6 1366.06   4
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  13   1  -1 4470.96 718.668   4
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  13  -1  -2 19637.0 1383.16   4
  13   1   2 19098.4 1444.34   4
  13   1  -2 18951.8 1468.21   4
  13   1   3 685.110 346.143   4
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  13  -1  -3 580.382 282.192   4
  13   1  -4 2933.62 587.192   4
  13  -1  -4 2168.36 478.686   4
  13   1   4 3301.17 632.358   4
  13   1  -5 2539.87 544.025   4
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  13   1  -6 20656.4 1551.79   4
  13   1  -7-137.797 163.333   4
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  13   1  -8 10294.4 1151.13   4
  13   1  -9 1722.14 509.212   4
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  18  -1   1-11.5896 172.495   9
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   3   2   5 152614. 2416.97   8
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   3   2   8 4.78685 102.834   8
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   3   2   9 2419.97 372.779   8
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   3   2  10 136299. 2825.06   8
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   3   2  11 8657.79 751.527   8
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   3   2  12 24302.4 1294.49   8
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   3   2  17 15799.6 1256.05   8
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   4  -2   3 118799. 4030.48   1
   4   2   3 124081. 4113.94   1
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   4  -2   4 109352. 4001.47   1
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   4   2   4 107157. 3989.51   1
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   5   2   2 94750.7 3905.66   1
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   5   2  -2 97519.7 2098.21   4
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   5   2   2 100257. 1961.93   4
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   5   2   3 19207.0 853.803   4
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   5   2   4 13533.6 725.274   4
   5   2   5 46596.5 1426.37   8
   5   2   5 47217.5 1367.49   4
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   5   2   7 5201.29 537.691   8
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   5   2   8 8025.40 685.722   8
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   5   2   9 14152.5 931.907   8
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   5   2  10 7172.74 705.834   8
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   5   2  12 8479.08 809.949   8
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   5   2  14 8885.57 895.885   8
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   5   2 -20 4630.97 746.971  14
   5   2  20 4488.63 769.561   8
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   5   2  21 2577.12 595.050  16
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   5   2 -22 3242.90 642.803  18
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   5   2 -23 4820.16 820.955  18
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   7   2  -1 31514.9 1365.95   4
   7  -2  -1 32228.9 1122.59   4
   7  -2   1 33313.4 1172.68   4
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   7   2   2 259.011 159.575   4
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   7  -2  -2 241.932 114.180   4
   7   2  -2 213.703 153.987   4
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   7   2   3 6496.78 581.709   4
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   7  -2  -3 6321.71 512.898   4
   7   2   4 3498.37 444.009   4
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   7   2   4 4100.26 424.648   8
   7   2  -4 3482.10 486.785   4
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   7   2   5 38923.5 1372.83   8
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   7   2   5 39621.5 1477.79   4
   7   2  -5 38858.0 1617.93   4
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   7   2   6 5514.09 564.907   8
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   7   2   7 113669. 2608.15   8
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   7   2   8 883.519 329.607   8
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   7   2   9 3731.22 526.667   8
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   7   2  10 7448.60 772.541   8
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   7   2  11 50885.8 2050.24   8
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   7   2  15 173.071 131.549   8
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   7   2  16 1756.00 454.538   8
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   7   2  17 21735.5 1587.06   8
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   7   2 -19 3249.94 641.120  14
   7   2  20 99.5513 224.969  16
   7   2 -20 236.603 216.905  14
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   8   2   0 1398.04 320.820   4
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   8   2  -1 2262.51 404.027   4
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   8   2   1 2714.74 432.611   4
   8   2  -2 30418.1 1467.14   4
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   8   2   2 29591.6 1363.17   4
   8  -2  -2 30541.1 1196.60   4
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   8  -2  -3 14516.6 827.648   4
   8   2   3 13694.3 924.957   4
   8   2  -3 14473.9 1020.98   4
   8   2   4 14964.4 952.719   4
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   8   2  -4 13354.7 995.889   4
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   8   2  -5 7840.09 782.684   4
   8   2   5 7166.27 683.387   4
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   8   2   6 42952.2 1665.88   4
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   8   2  -6 41170.2 1802.62   4
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   8   2   7 55108.3 1878.29   8
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   8   2  -7 52664.4 2106.94   4
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   8   2   8 30589.2 1464.46   8
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   8   2   9 13143.2 1017.06   8
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   8   2  12 5093.48 703.414   8
   8   2  13-59.9214 141.975   8
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   8   2  14 11492.5 1113.01   8
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   8   2  18 486.388 277.413  16
   8   2 -18 1146.54 395.525  14
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   8   2 -19 12455.0 1257.78  14
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   8   2  19 10847.3 1185.39  16
   8   2 -20 569.848 262.226  14
   8   2  20 761.829 370.478  16
   8   2  21 240.429 261.759  16
   8   2 -21 34.7094 251.249  14
   8   2  22 6885.74 976.494  16
   8   2 -22 6141.82 920.420  14
   8   2 -23 1684.27 468.373  14
   8   2  23 1889.65 554.145  16
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   8   2  24 2841.25 641.085  16
   8   2 -24 3159.11 623.350  14
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   8   2  28 466.279 322.502  16
   8   2 -28 66.1403 154.149  14
   8   2 -29 34.3933 124.387  14
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   9   2   0-5.39359 128.633   4
   9   2   1 827.818 232.952   4
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   9   2  -1 1175.45 323.058   4
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   9  -2  -1 1077.75 237.814   4
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   9   2  -2 116.850 153.352   4
   9  -2  -2 58.2336 88.2952   4
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   9   2   2 35.5840 128.344   4
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   9   2  -3 10909.2 961.538   4
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   9   2   3 10538.7 869.810   4
   9   2  -4 136.409 144.394   4
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   9   2   4 371.503 230.578   4
   9   2  -5 684.574 219.408   4
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   9   2   5 1275.12 322.573   4
   9   2   6 3736.28 523.229   4
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   9   2  -6 4309.14 622.875   4
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   9   2  -7 524.577 240.014   4
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   9   2  -8 5076.30 712.544   4
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   9   2  -9 2854.88 540.620   4
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   9   2 -17-152.815 192.620   9
   9   2 -17 129.023 206.983  14
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   9   2  17 104.569 183.194  16
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   9   2 -18 697.292 281.959  14
   9   2  18 551.707 343.752  16
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   9   2  20 18290.4 1582.54  16
   9   2 -20 20794.0 1649.12  14
   9   2  21 371.172 299.906  16
   9   2 -21 1192.68 514.630  14
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   9   2 -22 2498.34 584.150  14
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   9   2  22 1651.86 441.752  16
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   9   2  23 364.975 259.582  16
   9   2 -23-122.940 216.783  14
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   9   2  24 8129.49 1046.13  16
   9   2 -24 7538.98 1009.20  14
   9  -2 -24 9007.64 1052.53  14
   9   2 -25 274.603 215.898  14
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   9   2  25 175.258 266.545  16
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   9   2 -26 1165.36 402.814  14
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   3   3   1 81437.8 1565.85   8
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   4   3   0-79.1877 78.3189   4
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   4   3  -1 1321.54 234.684   4
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   4   3   2 194248. 2696.65   8
   4   3   2 193241. 2565.44   4
  -4   3  -3 166845. 2931.41   6
   4   3   3 165729. 2638.30   8
  -4   3   3 165427. 2890.72   8
  -4   3  -4 26610.3 1195.84   6
   4   3   4 27329.0 1112.00   8
  -4   3   4 25997.4 1168.14   8
   4   3   5 6953.24 590.792   8
  -4   3  -5 6397.48 601.784   6
  -4   3   5 7505.04 636.997   8
  -4   3  -6 15230.8 942.319   6
   4   3   6 15523.0 917.945   8
  -4   3   6 16665.8 948.942   8
  -4   3  -7 54194.4 1797.37   6
   4   3   7 55868.3 1790.73   8
  -4   3   7 51878.2 1729.71   8
  -4   3  -8 61584.2 1972.74   6
   4   3   8 63171.5 1962.04   8
  -4   3   8 61128.2 1902.35   8
   4   3   9 2549.36 431.000   8
  -4   3  -9 3198.81 477.484   6
  -4   3   9 2944.24 430.692   8
  -4   3 -10 6853.20 703.342   6
  -4   3  10 7294.99 681.121   8
   4   3  10 6587.62 691.410   8
  -4   3 -11 59278.5 2109.91   6
   4   3  11 57765.1 2108.59   8
  -4   3  11 60755.6 2040.51   8
  -4   3 -12 21572.2 1336.62   6
   4   3  12 23701.2 1393.34   8
  -4   3  12 23841.4 1311.14   8
  -4   3  13 1970.15 404.854   8
  -4   3 -13 1513.35 380.172   6
   4   3  13 1426.29 369.984   8
  -4   3 -14 7652.45 845.073   6
  -4   3  14 9048.26 875.654   8
   4   3  14 8235.56 868.295   8
  -4   3  15 123.139 204.156   8
   4   3  15 75.9804 168.470   8
  -4  -3 -16 8934.36 979.255   6
  -4   3  16 9045.26 934.277   8
   4   3  16 8409.99 957.461   8
   4   3  17 20.3877 169.149   8
  -4  -3 -17 5.43648 134.598   6
   4   3  18 30951.8 1927.68   8
  -4   3 -18 31992.0 1842.85   5
  -4  -3 -18 28123.1 1832.35   6
  -4  -3 -19 882.415 356.236   6
   4   3  19 1347.78 462.320   8
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  -4   3 -20 3370.86 629.988   5
   4   3 -20 3115.73 630.007  18
   4   3 -20 2993.64 621.116  14
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   4   3  20 2741.75 573.574  16
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   4   3  20 2582.39 601.963   8
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   4   3  21 3780.78 669.384  16
   4   3 -21 4651.48 834.953  14
   4   3 -21 4804.36 842.675  18
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   4   3 -22 521.104 270.606  18
   4   3  22 1107.78 413.093  16
   4   3 -22 682.265 335.411  14
   4   3 -23 14488.1 1486.79  18
   4   3 -23 13545.4 1373.99  14
   4   3  23 14651.3 1368.08  16
  -4   3 -23 15804.3 1483.65  18
  -4   3 -24 746.214 295.898  18
   4   3  24 785.130 428.807  16
   4   3 -24 781.127 334.570  14
   4   3 -25 339.091 241.537  18
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   4   3  25-2.55090 164.854  16
   4   3 -25 39.7927 144.085  14
   4   3  26 12242.7 1265.35  16
  -4   3 -26 11488.5 1252.44  18
   4   3 -26 11768.1 1292.83  18
   4   3 -26 9432.96 1127.06  14
   4   3 -27-354.675 327.720  18
   4   3 -27 462.540 306.708  14
   4   3  27 0.59452 231.771  16
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   4   3 -28 3130.33 583.291  14
   4   3 -28 1873.17 503.114  18
   4   3  28 2013.52 454.526  16
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   4   3 -29 1053.03 423.072  18
   4   3 -30 903.120 347.416  18
  -4   3 -30 583.210 227.517  18
  -4   3 -31 169.102 209.405  18
   4   3 -31-60.2384 186.390  18
  -5   3   0 204331. 3327.19   6
   5   3   0 210134. 3055.29   4
  -5   3   1 8891.09 712.017   6
   5   3  -1 10248.6 745.693   4
   5   3   1 8715.85 617.403   4
  -5   3  -2-19.2595 127.872   6
   5   3  -2 291.654 192.433   4
   5   3   2 272.462 132.811   4
  -5   3   2 382.079 164.137   6
  -5   3   3 35.8840 100.528   6
   5   3   3 80.2028 79.9789   4
  -5   3  -3 61.9291 143.934   6
   5   3   4 58800.5 1657.99   8
  -5   3  -4 56530.7 1816.04   6
   5   3   4 56338.5 1502.03   4
  -5   3   4 55894.1 1772.51   8
  -5   3  -5 10822.2 813.570   6
   5   3   5 12064.6 779.345   8
  -5   3   5 10463.9 770.367   8
  -5   3   6 2183.95 355.137   8
   5   3   6 1371.48 308.203   8
  -5   3  -6 1965.66 372.305   6
  -5   3  -7 6319.34 645.116   6
   5   3   7 5666.38 594.004   8
  -5   3   7 7176.66 648.768   8
  -5   3  -8 35548.2 1581.29   6
   5   3   8 36352.6 1518.98   8
  -5   3   8 34532.7 1480.24   8
   5   3   9 101796. 2633.16   8
  -5   3  -9 96072.7 2688.51   6
  -5   3   9 100925. 2537.87   8
  -5   3  10 323.879 184.747   8
  -5   3 -10 191.865 208.379   6
   5   3  10 295.344 184.924   8
  -5   3  11 48158.8 1844.91   8
  -5   3 -11 47980.4 2004.05   6
   5   3  11 47721.1 1927.08   8
   5   3  12 2898.34 518.779   8
  -5   3  12 3361.22 489.271   8
  -5   3 -12 3129.57 528.027   6
  -5  -3 -13 3684.92 580.499   6
   5   3  13 3816.04 603.179   8
  -5   3  13 3914.67 558.194   8
  -5   3 -13 2505.27 505.006   6
  -5  -3 -14 3266.35 566.188   6
  -5   3  14 3684.97 566.909   8
  -5   3 -14 3495.59 591.615   6
   5   3  14 3145.15 543.601   8
  -5   3 -15 11222.6 1104.63   6
   5   3  15 13955.4 1187.69   8
  -5  -3 -15 12242.5 1133.78   6
  -5  -3 -16 360.969 253.427   6
  -5   3 -16 997.985 349.029   6
   5   3  16 398.418 200.197   8
  -5  -3 -17 386.061 299.746   6
   5   3  17 497.998 247.730   8
  -5  -3 -18 2296.77 565.426   6
   5   3  18 3622.15 663.249   8
   5   3  19 5653.61 827.363  16
  -5   3 -19 4929.15 752.569   5
   5   3 -19 4455.20 757.475  14
  -5   3  19 4741.92 763.054  13
  -5  -3 -19 5034.16 814.487   6
   5   3  19 4891.36 786.709   8
   5   3 -19 7071.96 964.855  18
   5   3 -20 8380.85 1015.38  14
   5   3  20 8051.35 984.941  16
  -5   3  20 8274.25 1046.02  13
  -5  -3 -20 9653.07 1129.43   6
   5   3  20 8267.82 1036.82   8
  -5   3 -20 10034.5 1102.48   5
  -5   3 -20 7673.18 960.417  18
   5   3 -20 7910.36 1068.64  18
   5   3  21 2452.13 578.893  16
   5   3 -21 2460.40 675.304  18
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   5   3 -21 2388.45 579.431  14
   5   3  22 8939.49 1072.04  16
   5   3 -22 8923.02 1135.98  14
   5   3 -22 8489.47 1122.82  18
  -5   3 -22 8673.59 1069.85  18
   5   3  23 10.3830 189.936  16
   5   3 -23 113.116 222.497  14
  -5   3 -23 97.7283 173.557  18
   5   3 -23 57.3494 212.782  18
   5   3 -24 1812.04 525.363  18
   5   3 -24 2275.31 624.067  14
   5   3  24 1836.83 507.507  16
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   5   3 -25 2428.43 599.338  18
   5   3  25 2836.02 598.126  16
   5   3 -25 2711.18 631.610  14
  -5   3 -25 2593.87 577.294  18
  -5   3 -26 626.125 379.727  18
   5   3 -26 28.1281 226.938  14
   5   3 -26 178.876 186.867  18
   5   3  26 530.454 263.999  16
   5   3  27 2112.51 532.108  16
   5   3 -27 1946.68 524.465  14
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   5   3 -27 2175.55 576.616  18
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   5   3 -28 49.7790 199.725  18
   5   3  28 256.684 237.912  16
   5   3 -28 64.4431 185.761  14
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   5   3  29 172.791 240.204  16
   5   3 -29 122.634 196.944  14
   5   3 -29 166.753 155.800  18
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   5   3 -30 68.1984 188.294  18
  -5  -3 -31 721.948 289.030  18
  -5   3 -31 288.953 217.598  18
   6   3   0 128.826 160.248   4
  -6   3   0 81.5051 163.556   6
  -6   3   1 36390.4 1466.96   6
  -6   3  -1 34248.9 1443.96   6
   6   3  -1 33293.6 1381.83   4
   6   3   1 34075.4 1346.30   4
   6   3  -2 455.489 215.803   4
   6   3   2 382.882 162.461   4
  -6   3   2 878.746 262.136   6
  -6   3  -2 377.027 159.419   6
  -6   3  -3 24178.9 1243.05   6
  -6   3   3 25079.4 1214.96   6
   6   3  -3 24154.1 1225.42   4
   6   3   3 22789.5 1060.84   4
  -6   3  -4 141148. 3044.89   6
  -6   3   4 142414. 2929.10   8
   6   3   4 144884. 2622.54   4
  -6   3   5 166.394 144.161   8
  -6   3  -5-84.3807 103.584   6
   6   3   5 120.823 120.499   4
   6   3   5 261.104 149.340   8
  -6   3  -6 43736.2 1760.17   6
   6   3   6 42923.7 1590.09   8
  -6   3   6 43825.6 1648.76   8
  -6   3   7 2386.53 380.219   8
  -6  -3  -7 2117.75 378.636   6
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   6   3   7 1794.85 347.495   8
  -6   3   8 129.467 167.651   8
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  -6   3  -8-61.5390 118.342   6
   6   3   8 146.969 122.489   8
  -6   3  -9 71924.9 2453.15   6
   6   3   9 72070.8 2278.98   8
  -6  -3  -9 71504.5 2270.73   6
  -6   3   9 70939.4 2189.85   8
  -6   3  10 172.889 168.193   8
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  -6   3 -10 56.1360 177.593   6
   6   3  10 307.093 210.040   8
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   6   3  11 77.2730 104.463   8
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   6   3  12 15.4287 117.997   8
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   6   3  13 841.008 281.152   8
   6   3  14 4125.50 649.566   8
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  -6   3 -15 5541.38 811.449   6
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   6   3  15 5611.87 781.135   8
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  -6   3 -16 2773.65 573.250   6
   6   3  16 2412.81 520.761   8
  -6  -3 -17 36.7503 145.086   6
  -6   3 -17 415.117 294.074   6
   6   3  17 426.293 243.335   8
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  -6   3 -18 1294.11 415.849   6
   6   3  18 1327.66 416.020   8
   6   3  19 56.9555 138.725  16
   6   3 -19-80.9135 191.721  14
  -6   3  19 92.0175 214.153  13
   6   3 -19 333.820 274.839  18
   6   3 -20 7608.74 1047.45  14
   6   3  20 7887.63 1003.78  16
   6   3 -20 8886.59 1124.06  18
  -6   3  20 9172.75 1086.85  13
   6   3 -21 74434.3 3174.99  14
  -6   3  21 73093.1 3092.01  13
  -6   3 -21 68699.9 3337.38  13
   6   3  21 75262.3 3132.73  16
   6   3 -21 68392.1 3170.03  18
   6   3  22 1635.35 549.801  16
   6   3 -22 602.983 403.085  18
   6   3 -22 1000.26 479.893  14
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   6   3 -23 4204.09 789.234  14
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   6   3 -23 3358.82 728.030  18
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   6   3  23 2860.47 679.307  16
   6   3 -24 495.855 278.928  18
   6   3  24 417.370 248.945  16
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   6   3 -24 293.762 249.203  14
   6   3  25 3358.59 680.439  16
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   6   3 -25 4611.67 817.178  14
   6   3 -25 3725.15 743.604  18
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   6   3  26 68.3399 216.412  16
   6   3 -26 83.9538 188.610  18
   6   3 -26 438.566 286.017  14
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   6   3  27 9.41673 142.968  16
   6   3 -27-96.8871 276.356  14
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   6   3  28-94.7873 129.062  16
   6   3 -28 361.716 217.082  14
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   6   3  29-16.2129 164.071  16
   6   3 -29 454.171 258.142  14
   6   3 -30 1985.42 418.563  14
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   7   3   0 9242.46 759.081   4
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  -7   3   1 8583.47 759.546   6
  -7   3  -1 8015.41 731.375   6
   7   3  -1 7816.74 711.660   4
   7   3   1 7832.77 689.066   4
  -7   3   2 196.233 153.576   6
  -7   3  -2 21.0586 128.611   6
   7   3  -2 19.5183 98.3801   4
   7   3  -3 994.361 283.099   4
   7   3   3 1181.90 250.161   4
  -7   3   3 1502.05 331.528   6
  -7   3  -3 1331.70 293.421   6
  -7   3  -4 31663.7 1516.97   6
   7   3  -4 32487.0 1540.45   4
  -7   3   4 30430.1 1417.68   8
   7   3   4 31122.5 1334.27   4
   7   3   5 62615.1 1858.58   4
  -7   3  -5 56573.9 2068.92   6
   7   3  -5 59817.1 2107.68   4
  -7   3   5 58438.1 1980.05   8
   7   3   6 32082.7 1350.50   4
  -7   3  -6 31400.6 1583.08   6
  -7  -3  -6 34175.2 1464.09   6
  -7   3   6 33515.8 1495.33   8
  -7   3  -7 6339.63 725.976   6
   7   3   7 5655.28 624.593   8
  -7  -3  -7 5321.23 635.790   6
  -7   3   7 5960.05 626.261   8
  -7   3   8 209.821 187.278   8
  -7  -3  -8-131.690 169.065   6
  -7   3  -8-2.91033 189.329   6
   7   3   8 25.1090 101.768   8
  -7   3  -9 8022.70 851.232   6
   7   3   9 9063.79 841.878   8
  -7  -3  -9 8836.52 826.727   6
  -7   3   9 9097.28 799.482   8
  -7   3 -10 27070.1 1632.31   6
   7   3  10 28921.8 1551.02   8
  -7  -3 -10 29023.3 1562.38   6
  -7   3  10 30342.8 1479.07   8
  -7   3 -11 6256.58 812.437   6
  -7  -3 -11 7186.71 793.641   6
   7   3  11 6970.98 788.660   8
  -7   3  11 8336.66 780.066   8
  -7   3 -12 5636.04 785.776   6
  -7  -3 -12 5246.12 708.753   6
   7   3  12 5333.50 706.620   8
  -7  -3 -13-26.6251 169.741   6
  -7   3 -13 76.9445 134.664   6
   7   3  13 120.314 128.739   8
  -7   3 -14 6259.34 869.229   6
  -7  -3 -14 6338.57 811.117   6
   7   3  14 5838.40 793.923   8
  -7  -3 -15 3739.36 648.175   6
   7   3  15 4307.86 714.907   8
  -7   3 -15 3774.61 710.415   6
  -7  -3 -16 547.312 291.305   6
  -7   3 -16 682.710 331.027   6
   7   3  16 258.432 184.154   8
  -7   3 -17 11877.6 1250.33   6
  -7  -3 -17 12152.6 1250.66   6
   7   3  17 14204.5 1330.51   8
   7   3  18 4283.10 743.067  16
   7   3 -18 3472.95 676.082  14
  -7   3  18 3582.33 671.460  13
  -7   3 -18 2931.53 630.148   6
  -7   3 -18 3095.87 678.904  13
  -7  -3 -18 3530.25 663.310   6
   7   3  18 3211.02 648.471   8
   7   3  19 4417.93 772.144  16
   7   3 -19 3476.01 676.121  14
  -7   3  19 4145.50 733.145  13
  -7   3 -19 3536.06 753.869  13
  -7   3 -19 3613.31 702.594   6
   7   3 -20 3132.19 681.643  14
  -7   3  20 3442.50 686.291  13
  -7   3 -20 4503.00 899.380  13
   7   3  20 4319.79 779.327  16
   7   3 -21 2694.13 630.328  14
  -7   3  21 2794.85 652.460  13
  -7   3 -21 3347.72 764.469  13
   7   3  21 2503.65 608.942  16
   7   3 -22 22888.5 1776.96  14
   7   3  22 23601.8 1822.81  16
  -7   3 -22 22481.4 1933.69  13
   7   3  23 3783.81 735.611  16
   7   3 -23 2553.15 597.070  14
  -7   3 -23 4368.15 847.231  13
   7   3  24 2500.22 574.383  16
   7   3 -24 1883.58 513.112  14
  -7   3 -24 1604.60 504.333  13
   7   3  25 1035.09 375.660  16
   7   3 -25 1133.72 408.185  14
  -7   3 -25 1576.59 536.133  13
   7   3 -26 1555.31 437.019  14
  -7   3 -26 1513.31 501.364  13
   7   3  26 1031.21 343.589  16
   7   3 -27 545.875 299.299  14
   7   3  27 485.265 288.451  16
  -7  -3 -28 499.476 367.230  18
   7   3  28 176.689 217.894  16
   7   3 -28 138.440 157.971  14
  -7  -3 -29 1841.83 469.304  18
   7   3 -29 856.690 276.318  14
   7   3  29 1131.14 317.855  16
  -7  -3 -30 894.241 317.993  18
   7   3 -30 1191.21 319.400  14
   8   3   0-13.0092 118.777   4
  -8   3   0-52.2653 169.833   6
   8   3  -1 1055.95 277.789   4
   8   3   1 1418.84 322.333   4
  -8   3   1 1497.52 338.210   6
  -8   3  -1 1394.60 297.435   6
   8   3   2 1013.60 269.252   4
  -8   3   2 1715.24 355.427   6
   8   3  -2 1172.75 341.247   4
  -8   3  -2 1437.93 346.212   6
   8   3  -3 788.133 275.300   4
   8   3   3 675.099 226.685   4
  -8   3   3 892.874 275.430   6
  -8   3  -3 773.819 246.856   6
   8   3  -4 401.297 210.280   4
  -8   3   4 133.088 100.551   8
   8   3   4-1.89861 108.561   4
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   8   3  -6 7171.37 813.430   4
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   8   3   8 32126.8 1572.70   8
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   2   7  -9 10581.2 1211.11  17
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   5   7  14 33.8324 204.739  12
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   5   7 -16 3402.33 810.477  17
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   9   7  -9 1331.98 552.826  17
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   9   7 -10 1871.14 585.082  17
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   9   7 -12 1729.56 596.410  17
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   9   7 -13 2420.31 634.766  17
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   9   7 -16 525.608 345.740  17
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   9   7  22-329.528 243.940  16
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;
_shelx_hkl_checksum              11692
_shelx_res_file
;
TITL  12-057 is Dimethoxy [4:4] in Pbcn to 0.88\%A @ 100mm @ 40kV30mA [14]
CELL  1.54184  18.8065  10.0745  28.8475  90.000  90.000  90.000
ZERR  4         0.0010   0.0006   0.0031   0.000   0.000   0.000
LATT  1
SYMM  1/2-X,1/2-Y,1/2+Z
SYMM  -X,Y,1/2-Z
SYMM  1/2+X,1/2-Y,-Z
SFAC  C H N O
UNIT  208 161.34 64 64.67
MERG  2
MORE  1
FMAP  2
L.S.  8 3
LIST  4
ACTA  125
CONF
BOND $H
HTAB
EQIV  $1 -X,Y,1/2-Z
EQIV  $2 1/2-X,-1/2+Y,Z
EQIV  $3 X,Y-1,Z
EQIV  $4 X-1/2,3/2-Y,1-Z
EQIV  $5 X,1+Y,Z
EQIV  $6 -X,2-Y,1-Z
HTAB  C15  O3_$2
HTAB  C15  O4_$3
HTAB  C18A O23A
HTAB  C14A O25A_$4
HTAB  C24  O1W_$5
HTAB  C26  N22A
HTAB  C27A O23A_$6
RTAB  OO  O2 O2_$1
RTAB  OO  O4 O4_$1
RTAB  OO  O1W O2_$1
RTAB  OO  O1W O4_$3
RTAB  OC  O1W C14_$1
RTAB  OC  O1W C15_$1
RTAB  OH  O1W H24_$3
RTAB  OH  O1W H25_$3
RTAB  OCCO O1 C1 C3 O3
RTAB  OCCO O2 C2 C4_$1 O4_$1
RTAB  COCO O1 C1 C2 O2
RTAB  COCO O3 C3 C4 O4
SIZE  0.035 0.30 0.39
TEMP  21
PLAN  10
MPLA  6  C11 N12 C13 C14 C15 C16
MPLA  6  C21 N22 C23 C24 C25 C26
MPLA  6  C11A N12A C13A C14A C15A N16A
MPLA  6  C21A N22A C23A C24A C25A N26A
MPLA  6  C11 N12 C13 C14 C15 C16
MPLA  6  C11A N12A C13A C14A C15A N16A
MPLA  6  C21 N22 C23 C24 C25 C26
MPLA  6  C21A N22A C23A C24A C25A N26A
MPLA  6  C11 N12 C13 C14 C15 C16 O1 C1 O3 C3
MPLA  6  C21 N22 C23 C24 C25 C26 O2 C2 O4_$1 C4_$1
WGHT    0.068600    1.347200
EXTI    0.000545
FVAR       3.35431
MOLE  1
O1    4   -0.057210    0.321187    0.406635    11.00000    0.07012    0.08271 =
         0.07208    0.02035    0.01119   -0.00075
C1    1   -0.037150    0.393062    0.375937    11.00000    0.05075    0.05897 =
         0.05328   -0.00203   -0.00063   -0.00017
N1    3   -0.078373    0.497011    0.358002    11.00000    0.04671    0.06829 =
         0.04831    0.00078    0.00284    0.01263
O2    4   -0.064770    0.439702    0.281849    11.00000    0.06543    0.05966 =
         0.05441   -0.00334   -0.00005    0.00756
C2    1   -0.073016    0.527426    0.309734    11.00000    0.03910    0.06059 =
         0.05147   -0.00357   -0.00110    0.00278
O3    4    0.221743    0.631949    0.295941    11.00000    0.04867    0.07171 =
         0.07523   -0.00282   -0.00371   -0.00992
C3    1    0.168068    0.622275    0.318155    11.00000    0.04626    0.04932 =
         0.06247   -0.00464   -0.00761   -0.00190
N3    3    0.133505    0.738532    0.337016    11.00000    0.06499    0.04260 =
         0.05672   -0.00501   -0.00838   -0.00537
O4    4    0.112887    0.958516    0.325959    11.00000    0.12918    0.04097 =
         0.09277   -0.01038   -0.00231   -0.01167
C4    1    0.116944    0.848396    0.310030    11.00000    0.07205    0.04024 =
         0.07334   -0.00575    0.00040   -0.00858
C11   1    0.134021    0.493378    0.330119    11.00000    0.04366    0.04643 =
         0.05958   -0.00723   -0.00390   -0.00076
N12   3    0.067133    0.498380    0.345356    11.00000    0.04693    0.04589 =
         0.05318   -0.00554   -0.00167    0.00280
C13   1    0.036339    0.382954    0.356085    11.00000    0.04595    0.04591 =
         0.05410    0.00042   -0.00357   -0.00084
C14   1    0.070019    0.262031    0.352169    11.00000    0.05595    0.04188 =
         0.08832   -0.00032    0.00000   -0.00227
AFIX  43
H14   2    0.046939    0.183941    0.360486    11.00000   -1.20000
AFIX   0
C15   1    0.138236    0.259653    0.335749    11.00000    0.05750    0.04110 =
         0.12268   -0.00781    0.01023    0.00847
AFIX  43
H15   2    0.162157    0.179443    0.332364    11.00000   -1.20000
AFIX   0
C16   1    0.171033    0.376980    0.324314    11.00000    0.04865    0.05191 =
         0.09595   -0.00857    0.00687    0.00262
AFIX  43
H16   2    0.217275    0.377622    0.312893    11.00000   -1.20000
AFIX   0
C11A  1   -0.131604    0.561233    0.384348    11.00000    0.05311    0.07244 =
         0.05806   -0.00328    0.00788    0.01038
N12A  3   -0.187863    0.597724    0.360194    11.00000    0.04983    0.08734 =
         0.06810   -0.00363    0.00908    0.01402
C13A  1   -0.234707    0.671117    0.383988    11.00000    0.06819    0.10972 =
         0.09110   -0.00720    0.01481    0.02902
C14A  1   -0.226265    0.699147    0.430421    11.00000    0.09470    0.13326 =
         0.08019   -0.01924    0.02527    0.03781
AFIX  43
H14A  2   -0.259970    0.747536    0.446880    11.00000   -1.20000
AFIX   0
C15A  1   -0.165874    0.652262    0.451068    11.00000    0.10121    0.09504 =
         0.06109   -0.01030    0.01524    0.01625
N16A  3   -0.116151    0.583218    0.428715    11.00000    0.07556    0.08320 =
         0.05529   -0.00738    0.00562    0.00991
O13A  4   -0.291274    0.719021    0.361659    11.00000    0.07729    0.17656 =
         0.11447   -0.01068    0.00759    0.06164
C17A  1   -0.292607    0.708172    0.312641    11.00000    0.09237    0.16401 =
         0.12621   -0.02563   -0.03604    0.04811
AFIX 137
H17A  2   -0.255224    0.761332    0.299646    11.00000   -1.50000
H17B  2   -0.337664    0.738736    0.301209    11.00000   -1.50000
H17C  2   -0.285834    0.617107    0.303893    11.00000   -1.50000
AFIX   0
O15A  4   -0.155139    0.681158    0.496254    11.00000    0.14734    0.12392 =
         0.06077   -0.02044    0.01874    0.02188
C18A  1   -0.090829    0.636536    0.518253    11.00000    0.14501    0.12804 =
         0.06718   -0.00768   -0.00566    0.00226
AFIX 137
H18A  2   -0.082852    0.544869    0.510798    11.00000   -1.50000
H18B  2   -0.095214    0.646235    0.551235    11.00000   -1.50000
H18C  2   -0.051485    0.688714    0.507412    11.00000   -1.50000
AFIX   0
C21   1   -0.076034    0.670734    0.296615    11.00000    0.04601    0.05313 =
         0.05199   -0.00599    0.00096   -0.00050
N22   3   -0.094329    0.695379    0.252927    11.00000    0.05036    0.04546 =
         0.05475   -0.00154   -0.00025    0.00511
C23   1   -0.099905    0.821223    0.239839    11.00000    0.06516    0.04320 =
         0.06601   -0.00473    0.00286    0.00245
C24   1   -0.087364    0.927629    0.269107    11.00000    0.09694    0.04955 =
         0.08482   -0.00837    0.00385    0.00031
AFIX  43
H24   2   -0.093680    1.014554    0.259067    11.00000   -1.20000
AFIX   0
C25   1   -0.065192    0.900245    0.313648    11.00000    0.10496    0.06385 =
         0.07595   -0.01950   -0.00253   -0.01255
AFIX  43
H25   2   -0.054720    0.968902    0.334089    11.00000   -1.20000
AFIX   0
C26   1   -0.058797    0.771120    0.327380    11.00000    0.06878    0.07143 =
         0.06070   -0.01096   -0.00293   -0.00498
AFIX  43
H26   2   -0.043021    0.750819    0.357100    11.00000   -1.20000
AFIX   0
C21A  1    0.127239    0.742419    0.385899    11.00000    0.06695    0.04440 =
         0.06258   -0.01203   -0.00969   -0.00837
N22A  3    0.072574    0.808858    0.403365    11.00000    0.07525    0.05612 =
         0.06169   -0.01547   -0.01074   -0.00205
C23A  1    0.068382    0.805197    0.449662    11.00000    0.08627    0.06228 =
         0.06255   -0.01928   -0.00763   -0.00231
C24A  1    0.114655    0.735098    0.476953    11.00000    0.09985    0.07373 =
         0.05830   -0.01111   -0.01564    0.00005
AFIX  43
H24A  2    0.109743    0.731215    0.509003    11.00000   -1.20000
AFIX   0
C25A  1    0.168736    0.670893    0.454148    11.00000    0.08182    0.05986 =
         0.06988   -0.00574   -0.01928   -0.00391
N26A  3    0.176920    0.674391    0.407954    11.00000    0.06895    0.05458 =
         0.06541   -0.00855   -0.01497   -0.00520
O23A  4    0.015297    0.871854    0.470372    11.00000    0.11002    0.09189 =
         0.06892   -0.02569   -0.00249    0.02385
C27A  1   -0.033594    0.946029    0.441946    11.00000    0.11239    0.11145 =
         0.09127   -0.03914   -0.01536    0.03869
AFIX 137
H27A  2   -0.007554    1.007072    0.422847    11.00000   -1.50000
H27B  2   -0.065858    0.994396    0.461432    11.00000   -1.50000
H27C  2   -0.059942    0.886037    0.422622    11.00000   -1.50000
AFIX   0
O25A  4    0.215489    0.601492    0.479335    11.00000    0.09923    0.09539 =
         0.07522   -0.00317   -0.02865    0.01110
C28A  1    0.272626    0.537183    0.455004    11.00000    0.10254    0.12107 =
         0.11035   -0.00428   -0.02618    0.03332
AFIX 137
H28A  2    0.253492    0.471709    0.434291    11.00000   -1.50000
H28B  2    0.303699    0.494961    0.476905    11.00000   -1.50000
H28C  2    0.298839    0.601940    0.437569    11.00000   -1.50000
AFIX   0
MOLE  2
O1W   4    0.000000    0.187057    0.250000    10.08350    0.17260    0.08526 =
         0.28285    0.00000   -0.05650    0.00000
H1W   2   -0.035782    0.238414    0.248200    10.16700   10.10000
MOLE  0
DFIX  0.850 0.005  O1W H1W
DFIX  1.350 0.005  H1W H1W_$1
DFIX  2.300 0.030  O2  H1W
HKLF 4
REM   12-057 is Dimethoxy [4:4] in Pbcn to 0.80\%A @ 100mm @ 40kV30mA [14]
REM R1 =  0.0543 for    3036 Fo > 4sig(Fo)  and  0.0819 for all    4439 data
REM    392 parameters refined using      3 restraints
END
WGHT      0.0686      1.3472
REM Instructions for potential hydrogen bonds
HTAB C14A O25A_$4
HTAB C18A O23A
HTAB C24 O1W_$5
HTAB C26 N22A
HTAB C27A O23A_$6
HTAB O1W O2
REM Highest difference peak  0.188,  deepest hole -0.178,  1-sigma level  0.042
Q1    1   0.2073  0.5935  0.3994  11.00000  0.05    0.19
Q2    1  -0.2201  0.4802  0.3498  11.00000  0.05    0.17
Q3    1  -0.2883  0.5729  0.4192  11.00000  0.05    0.17
Q4    1  -0.0863  0.6111  0.3028  11.00000  0.05    0.16
Q5    1  -0.1920  0.5748  0.3271  11.00000  0.05    0.15
Q6    1  -0.1012  0.5869  0.2429  11.00000  0.05    0.15
Q7    1   0.1848  0.1802  0.3637  11.00000  0.05    0.15
Q8    1  -0.2949  0.6873  0.2879  11.00000  0.05    0.14
Q9    1  -0.2171  0.5999  0.4810  11.00000  0.05    0.14
Q10   1  -0.0468  0.9364  0.4004  11.00000  0.05    0.14
;
_shelx_res_checksum              48758
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-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
O O1 -0.05721(12) 0.3212(2) 0.40663(8) 0.0750(6) Uani d 1 . .
C C1 -0.03715(15) 0.3931(3) 0.37594(10) 0.0543(7) Uani d 1 . .
N N1 -0.07837(12) 0.4970(2) 0.35800(8) 0.0544(6) Uani d 1 . .
O O2 -0.06477(11) 0.43970(19) 0.28185(7) 0.0598(5) Uani d 1 . .
C C2 -0.07302(13) 0.5274(3) 0.30973(10) 0.0504(7) Uani d 1 . .
O O3 0.22174(11) 0.6319(2) 0.29594(7) 0.0652(6) Uani d 1 . .
C C3 0.16807(15) 0.6223(3) 0.31815(10) 0.0527(7) Uani d 1 . .
N N3 0.13350(13) 0.7385(2) 0.33702(8) 0.0548(6) Uani d 1 . .
O O4 0.11289(15) 0.9585(2) 0.32596(8) 0.0876(8) Uani d 1 . .
C C4 0.11694(17) 0.8484(3) 0.31003(11) 0.0619(8) Uani d 1 . .
C C11 0.13402(14) 0.4934(3) 0.33012(10) 0.0499(6) Uani d 1 . .
N N12 0.06713(11) 0.4984(2) 0.34536(7) 0.0487(5) Uani d 1 . .
C C13 0.03634(14) 0.3830(3) 0.35609(9) 0.0487(6) Uani d 1 . .
C C14 0.07002(16) 0.2620(3) 0.35217(11) 0.0621(8) Uani d 1 . .
H H14 0.0469 0.1839 0.3605 0.074 Uiso calc 1 . .
C C15 0.13824(17) 0.2597(3) 0.33575(13) 0.0738(10) Uani d 1 . .
H H15 0.1622 0.1794 0.3324 0.089 Uiso calc 1 . .
C C16 0.17103(16) 0.3770(3) 0.32431(12) 0.0655(8) Uani d 1 . .
H H16 0.2173 0.3776 0.3129 0.079 Uiso calc 1 . .
C C11A -0.13160(16) 0.5612(3) 0.38435(10) 0.0612(8) Uani d 1 . .
N N12A -0.18786(13) 0.5977(3) 0.36019(9) 0.0684(7) Uani d 1 . .
C C13A -0.2347(2) 0.6711(4) 0.38399(14) 0.0897(12) Uani d 1 . .
C C14A -0.2263(2) 0.6991(5) 0.43042(14) 0.1027(14) Uani d 1 . .
H H14A -0.2600 0.7475 0.4469 0.123 Uiso calc 1 . .
C C15A -0.1659(2) 0.6523(4) 0.45107(12) 0.0858(11) Uani d 1 . .
N N16A -0.11615(15) 0.5832(3) 0.42871(9) 0.0714(8) Uani d 1 . .
O O13A -0.29127(15) 0.7190(4) 0.36166(12) 0.1228(11) Uani d 1 . .
C C17A -0.2926(3) 0.7082(6) 0.31264(19) 0.1275(18) Uani d 1 . .
H H17A -0.2552 0.7613 0.2996 0.191 Uiso calc 1 . .
H H17B -0.3377 0.7387 0.3012 0.191 Uiso calc 1 . .
H H17C -0.2858 0.6171 0.3039 0.191 Uiso calc 1 . .
O O15A -0.15514(19) 0.6812(3) 0.49625(9) 0.1107(10) Uani d 1 . .
C C18A -0.0908(3) 0.6365(5) 0.51825(14) 0.1134(15) Uani d 1 . .
H H18A -0.0829 0.5449 0.5108 0.170 Uiso calc 1 . .
H H18B -0.0952 0.6462 0.5512 0.170 Uiso calc 1 . .
H H18C -0.0515 0.6887 0.5074 0.170 Uiso calc 1 . .
C C21 -0.07603(14) 0.6707(3) 0.29661(9) 0.0504(7) Uani d 1 . .
N N22 -0.09433(12) 0.6954(2) 0.25293(8) 0.0502(6) Uani d 1 . .
C C23 -0.09991(17) 0.8212(3) 0.23984(10) 0.0581(7) Uani d 1 . .
C C24 -0.0874(2) 0.9276(3) 0.26911(13) 0.0771(10) Uani d 1 . .
H H24 -0.0937 1.0146 0.2591 0.093 Uiso calc 1 . .
C C25 -0.0652(2) 0.9002(3) 0.31365(13) 0.0816(11) Uani d 1 . .
H H25 -0.0547 0.9689 0.3341 0.098 Uiso calc 1 . .
C C26 -0.05880(17) 0.7711(3) 0.32738(11) 0.0670(8) Uani d 1 . .
H H26 -0.0430 0.7508 0.3571 0.080 Uiso calc 1 . .
C C21A 0.12724(17) 0.7424(3) 0.38590(10) 0.0580(8) Uani d 1 . .
N N22A 0.07257(14) 0.8089(2) 0.40337(9) 0.0644(7) Uani d 1 . .
C C23A 0.06838(19) 0.8052(3) 0.44966(11) 0.0704(9) Uani d 1 . .
C C24A 0.1147(2) 0.7351(3) 0.47695(12) 0.0773(10) Uani d 1 . .
H H24A 0.1097 0.7312 0.5090 0.093 Uiso calc 1 . .
C C25A 0.1687(2) 0.6709(3) 0.45415(12) 0.0705(9) Uani d 1 . .
N N26A 0.17692(14) 0.6744(2) 0.40795(9) 0.0630(7) Uani d 1 . .
O O23A 0.01530(15) 0.8719(2) 0.47037(8) 0.0903(8) Uani d 1 . .
C C27A -0.0336(2) 0.9460(4) 0.44195(14) 0.1050(14) Uani d 1 . .
H H27A -0.0076 1.0071 0.4228 0.158 Uiso calc 1 . .
H H27B -0.0659 0.9944 0.4614 0.158 Uiso calc 1 . .
H H27C -0.0599 0.8860 0.4226 0.158 Uiso calc 1 . .
O O25A 0.21549(15) 0.6015(3) 0.47933(8) 0.0899(8) Uani d 1 . .
C C28A 0.2726(2) 0.5372(5) 0.45500(16) 0.1113(15) Uani d 1 . .
H H28A 0.2535 0.4717 0.4343 0.167 Uiso calc 1 . .
H H28B 0.3037 0.4950 0.4769 0.167 Uiso calc 1 . .
H H28C 0.2988 0.6019 0.4376 0.167 Uiso calc 1 . .
O O1W 0.0000 0.187(3) 0.2500 0.180(15) Uani d 0.167 . .
H H1W -0.0358(4) 0.238(3) 0.248(3) 0.100 Uiso d 0.167 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0701(14) 0.0827(15) 0.0721(14) -0.0008(12) 0.0112(12) 0.0203(12)
C1 0.0507(17) 0.0590(17) 0.0533(17) -0.0002(14) -0.0006(13) -0.0020(14)
N1 0.0467(13) 0.0683(15) 0.0483(13) 0.0126(12) 0.0028(10) 0.0008(11)
O2 0.0654(13) 0.0597(12) 0.0544(12) 0.0076(10) -0.0001(10) -0.0033(10)
C2 0.0391(15) 0.0606(17) 0.0515(16) 0.0028(13) -0.0011(12) -0.0036(14)
O3 0.0487(12) 0.0717(14) 0.0752(14) -0.0099(10) -0.0037(10) -0.0028(10)
C3 0.0463(16) 0.0493(16) 0.0625(18) -0.0019(13) -0.0076(14) -0.0046(13)
N3 0.0650(15) 0.0426(12) 0.0567(14) -0.0054(11) -0.0084(12) -0.0050(10)
O4 0.129(2) 0.0410(12) 0.0928(17) -0.0117(13) -0.0023(15) -0.0104(11)
C4 0.072(2) 0.0402(16) 0.073(2) -0.0086(14) 0.0004(16) -0.0058(14)
C11 0.0437(15) 0.0464(15) 0.0596(16) -0.0008(13) -0.0039(13) -0.0072(12)
N12 0.0469(13) 0.0459(12) 0.0532(13) 0.0028(11) -0.0017(10) -0.0055(10)
C13 0.0459(15) 0.0459(15) 0.0541(16) -0.0008(12) -0.0036(12) 0.0004(12)
C14 0.0559(18) 0.0419(15) 0.088(2) -0.0023(14) 0.0000(16) -0.0003(14)
C15 0.0575(19) 0.0411(16) 0.123(3) 0.0085(15) 0.0102(19) -0.0078(17)
C16 0.0487(17) 0.0519(17) 0.096(2) 0.0026(14) 0.0069(16) -0.0086(15)
C11A 0.0531(18) 0.072(2) 0.0581(19) 0.0104(16) 0.0079(14) -0.0033(15)
N12A 0.0498(15) 0.0873(19) 0.0681(17) 0.0140(14) 0.0091(12) -0.0036(14)
C13A 0.068(2) 0.110(3) 0.091(3) 0.029(2) 0.015(2) -0.007(2)
C14A 0.095(3) 0.133(4) 0.080(3) 0.038(3) 0.025(2) -0.019(2)
C15A 0.101(3) 0.095(3) 0.061(2) 0.016(2) 0.015(2) -0.0103(19)
N16A 0.0756(18) 0.0832(19) 0.0553(16) 0.0099(15) 0.0056(13) -0.0074(13)
O13A 0.0773(19) 0.177(3) 0.114(2) 0.062(2) 0.0076(17) -0.011(2)
C17A 0.092(3) 0.164(5) 0.126(4) 0.048(3) -0.036(3) -0.026(4)
O15A 0.147(3) 0.124(2) 0.0608(16) 0.022(2) 0.0187(17) -0.0204(15)
C18A 0.145(4) 0.128(4) 0.067(3) 0.002(3) -0.006(3) -0.008(2)
C21 0.0460(15) 0.0531(16) 0.0520(16) -0.0005(13) 0.0010(12) -0.0060(13)
N22 0.0504(13) 0.0455(13) 0.0547(14) 0.0051(10) -0.0002(10) -0.0015(10)
C23 0.0652(19) 0.0432(16) 0.0660(19) 0.0025(14) 0.0029(15) -0.0047(14)
C24 0.097(3) 0.0496(18) 0.085(3) 0.0003(18) 0.004(2) -0.0084(16)
C25 0.105(3) 0.064(2) 0.076(2) -0.013(2) -0.003(2) -0.0195(18)
C26 0.069(2) 0.071(2) 0.0607(19) -0.0050(17) -0.0029(16) -0.0110(15)
C21A 0.067(2) 0.0444(15) 0.0626(19) -0.0084(15) -0.0097(16) -0.0120(13)
N22A 0.0752(18) 0.0561(15) 0.0617(16) -0.0021(13) -0.0107(13) -0.0155(12)
C23A 0.086(2) 0.0623(19) 0.063(2) -0.0023(18) -0.0076(18) -0.0193(16)
C24A 0.100(3) 0.074(2) 0.058(2) 0.000(2) -0.0156(19) -0.0111(17)
C25A 0.082(2) 0.0599(19) 0.070(2) -0.0039(17) -0.0193(19) -0.0057(16)
N26A 0.0690(17) 0.0546(14) 0.0654(16) -0.0052(13) -0.0150(13) -0.0086(12)
O23A 0.110(2) 0.0919(17) 0.0689(15) 0.0239(16) -0.0025(14) -0.0257(13)
C27A 0.112(3) 0.111(3) 0.091(3) 0.039(3) -0.015(3) -0.039(2)
O25A 0.0992(19) 0.0954(18) 0.0752(16) 0.0111(15) -0.0286(15) -0.0032(13)
C28A 0.103(3) 0.121(4) 0.110(3) 0.033(3) -0.026(3) -0.004(3)
O1W 0.17(3) 0.085(19) 0.28(4) 0.000 -0.06(3) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 N1 . . 123.2(3) ?
O1 C1 C13 . . 121.9(3) ?
N1 C1 C13 . . 114.8(2) ?
C1 N1 C11A . . 122.3(2) ?
C1 N1 C2 . . 118.7(2) ?
C11A N1 C2 . . 118.4(2) ?
O2 C2 N1 . . 120.1(3) ?
O2 C2 C21 . . 123.0(3) ?
N1 C2 C21 . . 116.8(2) ?
O3 C3 N3 . . 120.9(3) ?
O3 C3 C11 . . 123.8(3) ?
N3 C3 C11 . . 115.2(3) ?
C4 N3 C21A . . 121.2(2) ?
C4 N3 C3 . . 122.4(2) ?
C21A N3 C3 . . 115.8(2) ?
O4 C4 N3 . . 122.3(3) ?
O4 C4 C23 . 3 121.4(3) ?
N3 C4 C23 . 3 116.1(2) ?
N12 C11 C16 . . 123.4(3) ?
N12 C11 C3 . . 116.7(2) ?
C16 C11 C3 . . 119.9(3) ?
C11 N12 C13 . . 116.9(2) ?
N12 C13 C14 . . 123.5(3) ?
N12 C13 C1 . . 115.4(2) ?
C14 C13 C1 . . 121.0(3) ?
C15 C14 C13 . . 118.4(3) ?
C15 C14 H14 . . 120.8 ?
C13 C14 H14 . . 120.8 ?
C14 C15 C16 . . 119.3(3) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
C15 C16 C11 . . 118.5(3) ?
C15 C16 H16 . . 120.7 ?
C11 C16 H16 . . 120.7 ?
N12A C11A N16A . . 129.5(3) ?
N12A C11A N1 . . 114.3(3) ?
N16A C11A N1 . . 116.0(3) ?
C11A N12A C13A . . 114.2(3) ?
O13A C13A N12A . . 118.5(4) ?
O13A C13A C14A . . 119.1(3) ?
N12A C13A C14A . . 122.4(4) ?
C15A C14A C13A . . 116.6(3) ?
C15A C14A H14A . . 121.7 ?
C13A C14A H14A . . 121.7 ?
N16A C15A O15A . . 118.3(4) ?
N16A C15A C14A . . 123.6(3) ?
O15A C15A C14A . . 118.1(3) ?
C11A N16A C15A . . 113.5(3) ?
C13A O13A C17A . . 117.9(3) ?
O13A C17A H17A . . 109.5 ?
O13A C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
O13A C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
C15A O15A C18A . . 119.0(3) ?
O15A C18A H18A . . 109.5 ?
O15A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
O15A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
N22 C21 C26 . . 122.1(3) ?
N22 C21 C2 . . 115.5(2) ?
C26 C21 C2 . . 122.3(3) ?
C23 N22 C21 . . 117.9(2) ?
N22 C23 C24 . . 123.6(3) ?
N22 C23 C4 . 3 117.7(2) ?
C24 C23 C4 . 3 118.7(3) ?
C25 C24 C23 . . 117.7(3) ?
C25 C24 H24 . . 121.2 ?
C23 C24 H24 . . 121.2 ?
C26 C25 C24 . . 119.2(3) ?
C26 C25 H25 . . 120.4 ?
C24 C25 H25 . . 120.4 ?
C25 C26 C21 . . 119.3(3) ?
C25 C26 H26 . . 120.3 ?
C21 C26 H26 . . 120.3 ?
N26A C21A N22A . . 128.8(3) ?
N26A C21A N3 . . 114.0(3) ?
N22A C21A N3 . . 117.2(3) ?
C21A N22A C23A . . 114.3(3) ?
N22A C23A O23A . . 118.3(3) ?
N22A C23A C24A . . 123.4(3) ?
O23A C23A C24A . . 118.3(3) ?
C23A C24A C25A . . 116.0(3) ?
C23A C24A H24A . . 122.0 ?
C25A C24A H24A . . 122.0 ?
O25A C25A N26A . . 118.5(3) ?
O25A C25A C24A . . 118.2(3) ?
N26A C25A C24A . . 123.3(3) ?
C21A N26A C25A . . 114.2(3) ?
C23A O23A C27A . . 118.7(3) ?
O23A C27A H27A . . 109.5 ?
O23A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
O23A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C25A O25A C28A . . 117.5(3) ?
O25A C28A H28A . . 109.5 ?
O25A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
O25A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.205(3) ?
C1 N1 . 1.402(3) ?
C1 C13 . 1.499(4) ?
N1 C11A . 1.414(3) ?
N1 C2 . 1.429(3) ?
O2 C2 . 1.205(3) ?
C2 C21 . 1.494(4) ?
O3 C3 . 1.200(3) ?
C3 N3 . 1.446(4) ?
C3 C11 . 1.488(4) ?
N3 C4 . 1.389(4) ?
N3 C21A . 1.416(4) ?
O4 C4 . 1.203(3) ?
C4 C23 3 1.499(4) ?
C11 N12 . 1.333(3) ?
C11 C16 . 1.374(4) ?
N12 C13 . 1.335(3) ?
C13 C14 . 1.378(4) ?
C14 C15 . 1.368(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.373(4) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C11A N12A . 1.319(4) ?
C11A N16A . 1.331(4) ?
N12A C13A . 1.339(4) ?
C13A O13A . 1.334(4) ?
C13A C14A . 1.378(5) ?
C14A C15A . 1.367(5) ?
C14A H14A . 0.9300 ?
C15A N16A . 1.332(4) ?
C15A O15A . 1.351(4) ?
O13A C17A . 1.418(5) ?
C17A H17A . 0.9600 ?
C17A H17B . 0.9600 ?
C17A H17C . 0.9600 ?
O15A C18A . 1.438(5) ?
C18A H18A . 0.9600 ?
C18A H18B . 0.9600 ?
C18A H18C . 0.9600 ?
C21 N22 . 1.330(3) ?
C21 C26 . 1.384(4) ?
N22 C23 . 1.327(3) ?
C23 C24 . 1.385(4) ?
C23 C4 3 1.499(4) ?
C24 C25 . 1.379(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.365(5) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C21A N26A . 1.322(4) ?
C21A N22A . 1.326(4) ?
N22A C23A . 1.338(4) ?
C23A O23A . 1.343(4) ?
C23A C24A . 1.370(5) ?
C24A C25A . 1.373(5) ?
C24A H24A . 0.9300 ?
C25A O25A . 1.338(4) ?
C25A N26A . 1.342(4) ?
O23A C27A . 1.441(4) ?
C27A H27A . 0.9600 ?
C27A H27B . 0.9600 ?
C27A H27C . 0.9600 ?
O25A C28A . 1.438(5) ?
C28A H28A . 0.9600 ?
C28A H28B . 0.9600 ?
C28A H28C . 0.9600 ?
O1W H1W . 0.850(5) ?
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
C15 H15 O3 8_655 0.93 2.47 3.148(4) 130 yes
C15 H15 O4 1_545 0.93 2.42 3.084(4) 129 yes
C18A H18C O23A . 0.96 2.47 3.393(6) 160 yes
C24 H24 O1W 1_565 0.93 2.49 3.14(2) 127 yes
C26 H26 N22A . 0.93 2.62 3.325(4) 133 yes
C27A H27B O23A 5_576 0.96 2.57 3.144(4) 119 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 N1 C11A . . . . 26.2(4) ?
C13 C1 N1 C11A . . . . -150.1(3) ?
O1 C1 N1 C2 . . . . -145.4(3) ?
C13 C1 N1 C2 . . . . 38.4(3) ?
C1 N1 C2 O2 . . . . 35.9(4) ?
C11A N1 C2 O2 . . . . -136.0(3) ?
C1 N1 C2 C21 . . . . -142.4(3) ?
C11A N1 C2 C21 . . . . 45.7(3) ?
O3 C3 N3 C4 . . . . 51.6(4) ?
C11 C3 N3 C4 . . . . -131.0(3) ?
O3 C3 N3 C21A . . . . -119.2(3) ?
C11 C3 N3 C21A . . . . 58.3(3) ?
C21A N3 C4 O4 . . . . 17.8(5) ?
C3 N3 C4 O4 . . . . -152.5(3) ?
C21A N3 C4 C23 . . . 3 -158.6(3) ?
C3 N3 C4 C23 . . . 3 31.1(4) ?
O3 C3 C11 N12 . . . . -165.0(3) ?
N3 C3 C11 N12 . . . . 17.6(4) ?
O3 C3 C11 C16 . . . . 13.7(4) ?
N3 C3 C11 C16 . . . . -163.7(3) ?
C16 C11 N12 C13 . . . . 1.3(4) ?
C3 C11 N12 C13 . . . . 179.9(2) ?
C11 N12 C13 C14 . . . . 0.0(4) ?
C11 N12 C13 C1 . . . . 176.3(2) ?
O1 C1 C13 N12 . . . . -141.8(3) ?
N1 C1 C13 N12 . . . . 34.4(3) ?
O1 C1 C13 C14 . . . . 34.5(4) ?
N1 C1 C13 C14 . . . . -149.2(3) ?
N12 C13 C14 C15 . . . . -1.1(5) ?
C1 C13 C14 C15 . . . . -177.1(3) ?
C13 C14 C15 C16 . . . . 0.8(5) ?
C14 C15 C16 C11 . . . . 0.4(5) ?
N12 C11 C16 C15 . . . . -1.5(5) ?
C3 C11 C16 C15 . . . . 179.9(3) ?
C1 N1 C11A N12A . . . . -144.5(3) ?
C2 N1 C11A N12A . . . . 27.1(4) ?
C1 N1 C11A N16A . . . . 39.5(4) ?
C2 N1 C11A N16A . . . . -148.9(3) ?
N16A C11A N12A C13A . . . . 2.3(5) ?
N1 C11A N12A C13A . . . . -173.1(3) ?
C11A N12A C13A O13A . . . . 176.2(4) ?
C11A N12A C13A C14A . . . . -3.5(6) ?
O13A C13A C14A C15A . . . . -177.3(4) ?
N12A C13A C14A C15A . . . . 2.3(7) ?
C13A C14A C15A N16A . . . . 0.4(7) ?
C13A C14A C15A O15A . . . . 178.3(4) ?
N12A C11A N16A C15A . . . . 0.1(5) ?
N1 C11A N16A C15A . . . . 175.5(3) ?
O15A C15A N16A C11A . . . . -179.4(3) ?
C14A C15A N16A C11A . . . . -1.5(6) ?
N12A C13A O13A C17A . . . . -10.2(6) ?
C14A C13A O13A C17A . . . . 169.5(5) ?
N16A C15A O15A C18A . . . . 0.0(6) ?
C14A C15A O15A C18A . . . . -178.0(4) ?
O2 C2 C21 N22 . . . . 23.0(4) ?
N1 C2 C21 N22 . . . . -158.8(2) ?
O2 C2 C21 C26 . . . . -155.0(3) ?
N1 C2 C21 C26 . . . . 23.2(4) ?
C26 C21 N22 C23 . . . . -3.9(4) ?
C2 C21 N22 C23 . . . . 178.0(2) ?
C21 N22 C23 C24 . . . . 0.3(5) ?
C21 N22 C23 C4 . . . 3 177.0(3) ?
N22 C23 C24 C25 . . . . 2.7(5) ?
C4 C23 C24 C25 3 . . . -174.0(3) ?
C23 C24 C25 C26 . . . . -2.1(6) ?
C24 C25 C26 C21 . . . . -1.3(5) ?
N22 C21 C26 C25 . . . . 4.5(5) ?
C2 C21 C26 C25 . . . . -177.6(3) ?
C4 N3 C21A N26A . . . . -143.9(3) ?
C3 N3 C21A N26A . . . . 27.0(3) ?
C4 N3 C21A N22A . . . . 38.0(4) ?
C3 N3 C21A N22A . . . . -151.2(2) ?
N26A C21A N22A C23A . . . . 0.1(4) ?
N3 C21A N22A C23A . . . . 178.0(3) ?
C21A N22A C23A O23A . . . . 178.8(3) ?
C21A N22A C23A C24A . . . . -2.4(5) ?
N22A C23A C24A C25A . . . . 2.4(5) ?
O23A C23A C24A C25A . . . . -178.8(3) ?
C23A C24A C25A O25A . . . . 179.7(3) ?
C23A C24A C25A N26A . . . . -0.3(5) ?
N22A C21A N26A C25A . . . . 1.8(4) ?
N3 C21A N26A C25A . . . . -176.1(2) ?
O25A C25A N26A C21A . . . . 178.3(3) ?
C24A C25A N26A C21A . . . . -1.7(5) ?
N22A C23A O23A C27A . . . . -1.2(5) ?
C24A C23A O23A C27A . . . . 179.9(3) ?
N26A C25A O25A C28A . . . . 1.3(5) ?
C24A C25A O25A C28A . . . . -178.7(3) ?

_cod_database_fobs_code 2022845