#------------------------------------------------------------------------------
#$Date: 2023-07-15 03:47:13 +0200 (Sat, 15 Jul 2023) $
#$Revision: 285218 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022818.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_2022818
loop_
_publ_author_name
Vinaya,
'Basavaraju, Yeriyur B.'
'Yathirajan, Hemmige S.'
'Parkin, Sean'
_publ_section_title
;
 Crystal structures of four organic salts of trihexyphenidyl at
 90 K
;
_journal_coeditor_code           VM2286
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023005960
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C20 H32 N O +, C7 H4 Br O2 -'
_chemical_formula_moiety         'C20 H32 N O +, C7 H4 Br O2 -'
_chemical_formula_sum            'C27 H36 Br N O3'
_chemical_formula_weight         502.48
_chemical_name_common
;
Trihexyphenidylium 4-bromobenzoate
;
_chemical_name_systematic
;
1-(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)piperidin-1-ium 4-bromobenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2019/2 and CIFFIX'
_cell_angle_alpha                90
_cell_angle_beta                 97.345(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2422(4)
_cell_length_b                   17.8126(14)
_cell_length_c                   21.9938(19)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.19
_cell_volume                     2425.4(3)
_computing_cell_refinement
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>XP</i> in <i>SHELXTL</i> (Sheldrick, 2008) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
<i>SHELX</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         1.867
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       rod
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0033P)^2^+2.5530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                4634
_reflns_number_total             5566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2286sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022818
_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   0.724
_shelx_estimated_absorpt_t_max   0.889
_shelx_hkl_file
;
   1   0   0 0.22560 1.06185   2
   1   0   0 -0.6191 1.22160   3
  -1   0   0 0.38203 0.56449   5
  -1   0   0 0.47090 1.09058   2
  -1   0   0 -0.7311 1.08222   3
  -1   0   0 0.12363 0.52617   5
  -2   0   0 635.604 29.1806   3
  -2   0   0 591.743 25.9346   5
  -2   0   0 590.862 25.9274   5
   2   0   0 590.322 27.6049   2
  -2   0   0 603.369 27.5833   2
   2   0   0 584.145 28.9835   3
   3   0   0 0.14133 3.12727   3
  -3   0   0 2.57345 2.09961   5
  -3   0   0 1.93130 1.85932   5
  -3   0   0 -0.5382 2.86498   3
   3   0   0 1.16002 2.35900   2
  -3   0   0 -1.5108 2.42315   2
  -4   0   0 580.223 30.1424   2
  -4   0   0 571.775 28.2417   5
   4   0   0 618.650 33.8466   3
   4   0   0 585.433 30.3072   2
  -4   0   0 569.156 32.5870   3
  -4   0   0 589.760 28.4958   5
  -5   0   0 -0.6393 3.62962   5
  -5   0   0 -2.7948 4.56840   3
   5   0   0 6.35820 4.99591   2
  -5   0   0 0.82347 3.43226   5
  -5   0   0 2.07320 4.43126   2
   5   0   0 1.60905 5.36642   3
  -6   0   0 -1.7230 4.59662   5
   6   0   0 0.87235 6.65027   3
  -6   0   0 0.40181 5.27586   5
  -6   0   0 4.31527 6.77781   4
   6   0   0 -2.6572 4.77916   2
  -7   0   0 1.20251 5.78367   5
  -7   0   0 -1.5207 5.25501   5
   7   0   0 -4.2589 7.31159   3
   7   0   0 3.17421 6.51173   2
  -8   0   0 5.64007 6.88703   5
   8   0   0 3.40314 10.3024   3
   8   0   0 9.90645 7.06588   2
  -1  -1   0 340.026 16.0002   5
  -1  -1   0 340.282 16.9576   3
   1  -1   0 343.448 15.9260   2
   1  -1   0 356.941 16.4693   3
  -1  -1   0 350.034 15.9818   5
  -1  -1   0 356.067 16.4814   2
   1   1   0 374.774 17.3067   3
   1   1   0 340.044 15.7907   5
   1   1   0 345.319 15.8074   5
  -1   1   0 352.905 15.9667   2
  -1   1   0 403.182 16.7079   3
   1   1   0 355.512 16.5094   2
  -2  -1   0 21.4815 4.01911   2
  -2  -1   0 20.6667 3.19667   5
   2  -1   0 18.4435 3.26695   2
  -2  -1   0 16.0786 3.90878   3
  -2  -1   0 17.3629 3.01772   5
   2  -1   0 22.3956 4.10231   3
  -2   1   0 17.7487 3.24416   2
   2   1   0 17.7379 2.14588   5
   2   1   0 22.9309 4.73684   3
   2   1   0 18.4892 4.04854   2
   2   1   0 20.5443 2.22285   5
  -2   1   0 19.9617 3.95605   3
  -3  -1   0 224.611 15.9977   3
   3  -1   0 237.198 15.7932   3
  -3  -1   0 230.638 13.4635   5
  -3  -1   0 237.981 13.4210   5
   3  -1   0 244.544 14.0660   2
  -3  -1   0 212.776 14.0751   2
  -3   1   0 226.022 13.6415   2
   3   1   0 250.537 16.8573   3
  -3   1   0 240.238 11.3710   5
   3   1   0 244.119 14.8086   2
  -3   1   0 237.575 15.6461   3
  -3   1   0 235.744 11.3621   5
  -4  -1   0 646.990 35.5106   3
   4  -1   0 636.489 31.9570   2
  -4  -1   0 646.399 31.6426   5
  -4  -1   0 601.922 34.8287   2
   4  -1   0 625.322 34.7343   3
  -4  -1   0 651.233 31.4522   5
  -4   1   0 654.741 29.5434   5
  -4   1   0 663.506 34.8629   3
   4   1   0 631.473 36.0133   3
   4   1   0 665.904 33.2922   2
  -4   1   0 621.668 29.3217   5
  -4   1   0 596.319 31.5347   2
   5  -1   0 30.9371 6.73354   2
   5  -1   0 23.4863 8.51618   3
  -5  -1   0 35.3550 7.02908   5
  -5  -1   0 15.1540 6.83505   3
  -5  -1   0 21.1626 5.58398   5
  -5  -1   0 22.8860 8.56214   4
   5   1   0 25.1414 8.08971   2
  -5   1   0 25.1394 6.17874   2
  -5   1   0 31.6579 7.97479   3
   5   1   0 23.4604 8.42589   3
  -5   1   0 20.0409 5.03863   5
  -5   1   0 26.5874 5.26378   5
  -6  -1   0 149.416 14.3888   5
  -6  -1   0 140.475 13.5787   5
   6  -1   0 131.810 17.0344   3
   6  -1   0 137.653 13.7620   2
  -6  -1   0 116.131 18.1270   4
   6   1   0 145.033 15.1719   2
  -6   1   0 158.894 17.7461   4
  -6   1   0 138.890 13.0180   5
  -6   1   0 143.522 12.9988   5
   6   1   0 127.409 17.5847   3
  -7  -1   0 50.0160 11.4966   5
  -7  -1   0 49.3836 10.5592   5
   7  -1   0 75.7388 11.6131   2
   7  -1   0 70.9088 14.2872   3
  -7   1   0 73.9011 10.9341   5
   7   1   0 73.0296 15.6556   3
  -7   1   0 55.0043 9.91790   5
   7   1   0 67.1992 11.8557   2
   8  -1   0 27.2335 8.04551   2
   8  -1   0 38.3985 13.6081   3
  -8  -1   0 26.1162 9.60937   5
   8   1   0 31.2064 13.5387   3
   8   1   0 34.1457 9.12410   2
  -8   1   0 26.7834 8.81695   5
   0  -2   0 522.840 22.2142   4
   0  -2   0 505.084 21.5339   3
   0  -2   0 519.904 21.5937   5
   0   2   0 490.629 21.6037   5
   0   2   0 501.473 22.1988   4
   0   2   0 506.410 21.6006   3
   1  -2   0 71.6229 4.36812   3
   1  -2   0 69.4084 4.39070   2
  -1  -2   0 66.1145 5.50361   3
  -1  -2   0 61.8075 5.82670   4
  -1  -2   0 60.2511 4.90909   5
  -1  -2   0 67.1528 4.99472   5
  -1   2   0 66.5811 4.46080   4
   1   2   0 72.7534 4.98760   5
   1   2   0 70.2563 5.12728   5
   1   2   0 69.3782 5.35173   2
  -1   2   0 71.1797 4.41824   3
   1   2   0 62.9011 5.53700   3
  -1   2   0 64.7046 4.39980   2
  -2  -2   0 5.51871 2.95483   3
   2  -2   0 6.86817 2.20793   2
  -2  -2   0 5.11936 2.30375   5
  -2  -2   0 4.09434 2.14936   5
  -2  -2   0 3.71672 2.39369   2
   2  -2   0 7.81787 2.63657   3
  -2   2   0 5.22818 2.06920   2
   2   2   0 5.93757 2.20292   5
   2   2   0 9.41355 2.49277   5
   2   2   0 3.90864 2.89570   2
  -2   2   0 4.95040 2.31800   3
   2   2   0 6.40253 3.20002   3
   3  -2   0 579.636 29.2232   3
  -3  -2   0 584.599 30.8697   3
   3  -2   0 563.691 27.2746   2
  -3  -2   0 546.559 27.8245   5
  -3  -2   0 560.130 28.8844   2
  -3  -2   0 600.550 28.0438   5
  -3   2   0 550.652 27.1646   2
   3   2   0 567.207 29.1257   2
  -3   2   0 553.969 29.1110   3
   3   2   0 556.282 31.0927   3
   3   2   0 572.704 25.3369   5
   3   2   0 582.253 25.4192   5
   4  -2   0 88.7441 10.5063   3
  -4  -2   0 102.125 12.4741   4
   4  -2   0 100.477 9.18969   2
  -4  -2   0 102.263 9.93616   5
  -4  -2   0 106.820 9.80576   5
  -4  -2   0 88.1276 11.3230   3
   4   2   0 93.3901 10.1460   2
  -4   2   0 91.5948 6.17538   5
  -4   2   0 96.2504 10.5790   3
  -4   2   0 96.1148 8.97071   2
   4   2   0 99.2456 12.4773   3
  -4   2   0 93.8705 6.29603   5
  -5  -2   0 798.589 40.7891   5
   5  -2   0 783.909 43.5306   3
  -5  -2   0 841.837 41.4130   5
  -5  -2   0 804.025 46.5212   4
  -5  -2   0 840.800 45.8189   3
   5  -2   0 798.430 39.8095   2
  -5   2   0 823.139 40.1265   2
   5   2   0 812.686 42.4117   2
  -5   2   0 796.273 37.3738   5
   5   2   0 828.936 46.7984   3
  -5   2   0 772.488 43.0271   3
  -5   2   0 787.885 37.1488   5
   6  -2   0 161.440 16.0379   2
   6  -2   0 156.037 17.3870   3
  -6  -2   0 150.816 14.4771   5
  -6  -2   0 171.866 15.1354   5
  -6   2   0 131.633 16.3381   3
  -6   2   0 137.020 13.2686   2
  -6   2   0 152.502 12.7409   5
   6   2   0 141.382 14.9108   2
  -6   2   0 149.355 12.3904   5
   6   2   0 158.115 19.2607   3
  -7  -2   0 151.125 17.1514   5
   7  -2   0 148.625 14.6710   2
   7  -2   0 147.847 18.5670   3
   7   2   0 176.042 17.7844   2
  -7   2   0 160.889 14.5325   5
  -7   2   0 154.243 14.6680   5
   7   2   0 153.559 21.0576   3
   8  -2   0 81.1314 15.4762   3
  -8  -2   0 63.0146 13.5733   5
   8  -2   0 82.1655 10.8191   2
   8   2   0 52.3528 12.3808   2
   0  -3   0 0.34829 0.79624   3
   0  -3   0 -0.2483 1.11383   4
   0   3   0 0.68636 1.00419   5
   0   3   0 -0.8368 1.15041   4
   0   3   0 0.66282 0.88429   3
   0   3   0 0.30747 1.04489   5
  -1  -3   0 986.829 42.8969   5
  -1  -3   0 980.801 43.5299   3
  -1  -3   0 959.357 44.3230   4
  -1  -3   0 1004.40 43.1795   5
   1  -3   0 986.538 42.3820   4
  -1   3   0 995.002 41.8271   3
   1   3   0 1020.82 43.1244   5
  -1   3   0 999.712 42.7800   2
   1   3   0 980.943 43.6859   3
  -1   3   0 1003.90 42.3286   4
   1   3   0 963.155 42.8437   5
  -2  -3   0 138.388 10.7240   3
   2  -3   0 137.451 8.73940   3
   2  -3   0 140.965 8.52898   2
  -2  -3   0 132.041 11.2774   4
  -2  -3   0 129.060 9.35508   5
  -2  -3   0 139.791 9.43324   5
   2   3   0 133.588 10.9475   3
   2   3   0 146.190 9.42857   5
   2   3   0 132.663 10.3521   2
   2   3   0 136.252 9.24608   5
  -2   3   0 139.400 8.70872   2
  -2   3   0 146.826 9.03641   3
   3  -3   0 310.816 17.5944   3
   3  -3   0 303.651 16.1879   2
  -3  -3   0 283.683 17.1399   5
  -3  -3   0 296.554 20.4858   4
  -3  -3   0 299.461 19.6421   3
  -3  -3   0 293.273 17.5106   5
   3   3   0 265.636 17.9501   2
   3   3   0 292.778 16.0219   5
  -3   3   0 294.622 16.3016   2
   3   3   0 311.038 16.1050   5
  -3   3   0 313.680 17.8415   3
  -4  -3   0 398.987 22.5633   5
  -4  -3   0 398.438 26.6784   4
   4  -3   0 377.386 20.6398   2
  -4  -3   0 361.589 22.1674   5
  -4  -3   0 381.350 25.2351   3
   4  -3   0 374.040 23.4316   3
   4   3   0 390.092 17.5662   5
   4   3   0 372.298 17.4997   5
   4   3   0 356.937 25.6617   3
  -4   3   0 382.798 20.9893   2
   4   3   0 378.682 23.4824   2
  -4   3   0 394.791 23.2613   3
   5  -3   0 214.331 18.4594   3
  -5  -3   0 199.118 19.2807   3
  -5  -3   0 216.021 20.7860   4
  -5  -3   0 187.967 15.8968   5
  -5  -3   0 233.805 17.5778   5
   5  -3   0 204.191 14.7635   2
   5   3   0 230.862 18.6430   2
  -5   3   0 217.999 17.0595   2
  -5   3   0 204.390 11.9224   5
  -5   3   0 203.560 12.0079   5
  -5   3   0 214.762 18.0539   3
   5   3   0 210.449 20.8801   3
   6  -3   0 14.8573 7.51465   3
  -6  -3   0 14.4316 6.66600   5
  -6  -3   0 17.5563 7.91609   5
   6   3   0 21.1799 7.41679   2
  -6   3   0 11.7863 4.98716   5
  -6   3   0 18.4206 8.68643   3
   6   3   0 16.5359 11.3131   3
  -6   3   0 19.4429 6.71454   2
  -6   3   0 18.3223 5.38787   5
   7  -3   0 19.7760 6.36234   2
   7  -3   0 22.3403 9.35382   3
  -7  -3   0 32.8897 10.0441   5
   7   3   0 20.7482 8.66086   2
   7   3   0 13.3140 10.3799   3
  -7   3   0 26.4847 7.11246   5
  -7   3   0 27.7806 6.97150   5
   0  -4   0 145.062 8.92955   4
   0  -4   0 134.180 7.56731   3
   0   4   0 149.349 9.02845   4
   0   4   0 136.836 7.74416   3
   0   4   0 153.085 8.29000   5
   0   4   0 136.095 7.87581   5
  -1  -4   0 253.713 14.1201   3
  -1  -4   0 244.701 13.6337   5
  -1  -4   0 245.725 14.9576   4
  -1  -4   0 260.656 13.9737   5
   1  -4   0 254.212 12.6611   4
   1   4   0 241.715 13.5847   5
   1   4   0 239.086 15.0978   4
   1   4   0 259.378 13.9323   5
   1   4   0 245.743 14.2565   3
  -1   4   0 258.549 12.5943   4
  -2  -4   0 457.602 24.9080   3
  -2  -4   0 457.823 25.9641   4
  -2  -4   0 444.014 23.6410   5
  -2  -4   0 466.790 23.5949   5
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   4   0  -2 1171.90 59.0248   3
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   3   0  -2 -1.1242 3.03157   3
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  -3   0   2 1.02434 2.79738   2
  -2   0   2 2063.58 86.4030   3
  -2   0   2 1999.96 83.0153   5
  -2   0   2 1970.18 83.0929   5
   2   0  -2 2034.91 86.1500   3
   2   0  -2 1963.96 85.3828   2
  -2   0   2 1963.36 85.3274   2
  -1   0   2 0.11091 1.48272   2
  -1   0   2 -0.2448 0.97595   5
   1   0  -2 -0.1220 0.85226   5
   1   0  -2 1.00353 1.62772   3
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   1   0  -2 0.28013 1.49597   2
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   1   0  -2 1.41100 0.89929   5
   0   0  -2 168.875 9.35297   4
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   1   0   2 0.41579 1.24817   3
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   1   0   2 0.64215 0.76893   5
   1   0   2 0.36970 0.71942   5
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   1   0   2 0.40041 1.44749   4
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   2   0   2 1242.91 54.6856   3
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   2   0   2 1214.49 52.2282   2
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   3   0   2 1.14031 3.40062   3
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   3   0   2 2.58987 2.56392   2
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   4   0   2 1730.32 76.4264   2
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   4   0   2 1781.13 81.2137   3
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   5   0   2 -2.3473 5.35613   3
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   6   0   2 23.0688 6.40133   2
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   7   0   2 -4.2832 6.82887   3
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   8  -1  -2 4.30585 8.25455   3
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   8  -1  -2 5.51552 7.43959   2
   8   1  -2 13.6110 8.12134   2
   8   1  -2 12.3863 9.52684   3
  -8   1   2 -4.7027 5.63810   5
   7  -1  -2 82.5017 13.0035   2
  -7  -1   2 67.5169 11.7535   5
   7  -1  -2 58.6299 14.1971   3
  -7  -1   2 63.7354 12.0908   5
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   7   1  -2 61.8231 11.8586   2
   7   1  -2 70.2498 15.2590   3
  -7   1   2 81.3311 11.1523   5
   6  -1  -2 49.7017 10.6154   2
   6  -1  -2 45.7541 11.2451   3
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  -6   1   2 39.7847 9.13713   2
   6   1  -2 46.3953 12.3617   3
  -6   1   2 70.5379 9.06158   5
  -6   1   2 47.0465 8.13648   5
   6   1  -2 54.8995 11.6352   2
   5  -1  -2 508.906 32.4010   3
  -5  -1   2 504.745 32.8660   3
  -5  -1   2 510.111 28.0505   5
  -5  -1   2 518.278 30.2421   2
  -5  -1   2 527.153 28.4387   5
   5  -1  -2 536.056 29.9805   2
  -5   1   2 492.539 26.5604   5
  -5   1   2 495.847 29.4896   2
   5   1  -2 534.583 31.2239   2
   5   1  -2 531.944 33.7213   3
  -5   1   2 526.412 26.7380   5
  -5   1   2 521.859 32.4130   3
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   4  -1  -2 178.505 14.1683   2
  -4  -1   2 177.529 14.4723   2
  -4  -1   2 177.586 12.6327   5
   4  -1  -2 173.841 15.1525   3
  -4  -1   2 200.989 13.0212   5
  -4   1   2 182.279 15.4937   3
  -4   1   2 173.530 13.4900   2
   4   1  -2 191.323 16.5747   3
   4   1  -2 177.796 14.8772   2
  -4   1   2 175.518 11.1006   5
  -4   1   2 173.317 11.0273   5
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   3  -1  -2 72.7683 8.02196   2
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   3  -1  -2 90.1040 9.09784   3
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  -3   1   2 77.9100 7.79893   2
   3   1  -2 63.1025 7.77651   2
   3   1  -2 70.4519 9.02196   3
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  -3   1   2 71.1102 5.22953   5
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   2  -1  -2 338.581 18.6213   3
  -2  -1   2 355.999 19.5783   3
  -2  -1   2 344.190 17.1524   5
   2  -1  -2 342.049 18.3441   2
   2   1  -2 368.401 18.9900   2
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  -2   1   2 345.268 15.1365   5
   2   1  -2 342.981 16.0852   5
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   2   1  -2 347.529 16.2111   5
   2   1  -2 344.520 19.3802   3
  -1  -1   2 365.450 17.9977   3
  -1  -1   2 413.163 17.1056   5
  -1  -1   2 349.122 16.9478   5
   1  -1  -2 345.959 17.5661   2
  -1  -1   2 355.237 17.7817   2
  -1   1   2 388.713 15.7255   5
   1   1  -2 395.433 16.8867   5
  -1   1   2 356.503 17.4689   3
  -1   1   2 373.019 17.7698   2
   1   1  -2 353.996 16.8173   5
   1   1  -2 343.211 17.7183   2
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   0  -1  -2 1308.70 65.4076   1
   0   1   2 1345.47 64.6172   1
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   1  -1   2 12.7625 2.05651   3
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   1   1   2 16.1705 2.26298   5
   1   1   2 13.4751 1.99644   5
   1   1   2 12.2624 2.74842   3
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   2  -1   2 1450.38 59.6585   3
   2  -1   2 1358.13 56.8204   2
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  -2   1  -2 1294.38 58.8480   3
   2   1   2 1341.13 56.7558   5
   2   1   2 1342.69 60.3194   3
   2   1   2 1359.32 58.1940   2
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   2   1   2 1341.63 56.6964   5
  -2   1  -2 1367.69 55.7542   5
  -2   1  -2 1361.71 56.7599   2
   3  -1   2 677.619 30.0858   2
   3  -1   2 651.797 33.2157   3
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   3   1   2 693.988 34.8088   3
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   3   1   2 662.593 31.4569   2
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   4  -1   2 358.746 22.5485   3
   4  -1   2 322.331 18.1637   2
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   4   1   2 328.788 23.4523   3
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  -4   1  -2 325.923 21.9083   4
   4   1   2 329.538 19.5940   2
  -4   1  -2 319.847 21.1659   3
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   5  -1   2 415.557 23.0435   2
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   5  -1   2 377.139 27.8312   3
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  -5   1  -2 410.343 27.3629   4
  -5   1  -2 416.144 27.3217   3
  -5   1  -2 419.026 22.3717   5
   5   1   2 387.790 29.0988   3
  -5   1  -2 425.519 22.7478   5
   5   1   2 427.392 24.6301   2
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   6  -1   2 25.3355 6.45974   2
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   6  -1   2 17.3281 9.53509   3
   6   1   2 28.9047 7.14536   2
   6   1   2 37.1659 11.2601   3
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   7  -1   2 202.982 22.6972   3
  -7   1  -2 166.367 16.4463   5
  -7   1  -2 163.111 18.4310   5
   7   1   2 152.608 20.5887   3
   7   1   2 173.657 16.0938   2
   8  -2  -2 -0.7624 5.88206   2
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   8   2  -2 4.78080 7.63642   2
   8   2  -2 13.0167 10.5001   3
   7  -2  -2 53.6942 12.8301   3
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   7  -2  -2 77.2036 11.9389   2
   7   2  -2 83.9052 14.5142   2
  -7   2   2 62.4667 9.94805   5
  -7   2   2 60.9872 10.2637   5
   7   2  -2 56.0368 14.2935   3
  -7   2   2 50.8996 10.5566   2
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   6  -2  -2 6.72952 7.17811   3
   6  -2  -2 9.32699 6.46616   2
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   6   2  -2 6.03030 7.87241   3
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   6   2  -2 6.53106 7.13326   2
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   5  -2  -2 6.43083 6.05484   3
   5  -2  -2 4.90185 4.60133   2
   5   2  -2 5.77004 5.38710   2
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   5   2  -2 2.60570 6.06379   3
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   4  -2  -2 85.6691 10.4298   3
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   4  -2  -2 87.3218 9.83984   2
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   4   2  -2 91.2779 11.9019   3
  -4   2   2 86.4000 6.12756   5
   4   2  -2 76.0702 12.3396   2
  -4   2   2 79.1231 8.96403   2
  -4   2   2 83.4572 6.29917   5
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  -3  -2   2 664.043 32.0175   5
  -3  -2   2 678.202 35.2527   3
   3  -2  -2 654.497 32.5670   2
   3  -2  -2 641.798 33.1715   3
  -3  -2   2 654.695 33.9039   2
   3   2  -2 654.771 29.7611   5
   3   2  -2 642.856 35.0724   3
   3   2  -2 658.530 29.6216   5
   3   2  -2 670.575 33.9545   2
  -3   2   2 684.057 34.5316   3
  -3   2   2 685.442 32.8750   2
   2  -2  -2 52.9251 5.64612   3
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  -2  -2   2 53.6993 6.16685   2
  -2  -2   2 55.4701 5.42645   5
   2  -2  -2 49.4842 5.56683   2
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   2   2  -2 56.9448 6.87729   3
  -2   2   2 52.9645 5.80866   3
  -2   2   2 48.0102 5.51585   2
   2   2  -2 56.9476 5.05284   5
   2   2  -2 55.1829 5.03716   5
   2   2  -2 56.8919 6.52187   2
   1  -2  -2 1514.62 65.9034   4
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  -1  -2   2 1553.77 65.7677   3
  -1   2   2 1588.55 66.0416   2
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   0  -2  -2 351.341 17.5066   4
   0  -2   2 398.916 16.6809   3
   0  -2  -2 385.762 17.1847   5
   0  -2   2 373.024 16.9826   5
   0  -2   2 366.975 17.2772   2
   0   2   2 382.056 17.7541   4
   0   2  -2 404.530 16.6502   3
   0   2  -2 374.324 17.1226   5
   0   2   2 372.730 17.1567   5
   0   2  -2 387.781 17.3971   2
   1  -2   2 962.306 38.9710   3
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   1   2   2 916.809 40.5479   3
   1   2   2 935.668 39.8578   5
  -1   2  -2 904.225 38.7487   3
   1   2   2 902.653 40.9995   4
   1   2   2 918.705 39.5783   5
   2  -2   2 49.5545 3.44406   2
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  -2  -2  -2 48.1542 6.04459   3
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   2  -2   2 40.9056 5.02222   3
   2   2   2 46.8358 4.99963   2
   2   2   2 45.4369 4.52963   5
  -2   2  -2 46.4764 4.67316   3
   2   2   2 50.5083 4.54836   5
  -2   2  -2 45.9236 3.42434   2
   2   2   2 55.2926 6.61864   3
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  -3  -2  -2 363.777 20.4600   5
   3  -2   2 382.884 18.2682   2
   3  -2   2 386.876 21.4865   3
   3   2   2 391.798 21.0586   2
   3   2   2 381.945 17.8397   5
   3   2   2 372.107 23.1827   3
  -3   2  -2 368.964 18.1922   2
   3   2   2 374.460 17.7753   5
  -3   2  -2 377.614 20.7712   3
   4  -2   2 13.2785 6.19254   3
  -4  -2  -2 15.5104 5.78000   3
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  -4  -2  -2 16.8449 6.97178   4
   4  -2   2 20.7784 4.24011   2
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  -4   2  -2 17.5367 4.01087   2
  -4   2  -2 13.6388 5.03451   3
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   4   2   2 9.77778 5.84954   3
  -4   2  -2 17.8907 3.31476   5
   4   2   2 19.4407 5.08821   2
   5  -2   2 228.549 19.8174   3
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   5  -2   2 220.538 14.7292   2
  -5  -2  -2 234.922 20.6652   4
  -5  -2  -2 215.874 19.4288   3
  -5   2  -2 233.422 14.3820   5
   5   2   2 249.543 18.1399   2
  -5   2  -2 230.407 18.7127   4
  -5   2  -2 232.825 14.1606   5
   5   2   2 226.704 21.2427   3
  -5   2  -2 242.708 18.6088   3
  -6  -2  -2 5.70594 6.02329   5
   6  -2   2 1.20369 4.02496   2
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   6  -2   2 2.40984 6.45289   3
  -6   2  -2 1.04034 6.70321   4
  -6   2  -2 6.55223 4.69483   5
   6   2   2 2.11859 7.66733   3
   6   2   2 1.03225 5.33675   2
  -6   2  -2 3.59373 4.06878   5
  -6   2  -2 0.85091 6.48928   3
   7  -2   2 22.5403 5.98799   2
   7  -2   2 5.28202 7.52262   3
   7   2   2 12.5024 7.32048   2
  -7   2  -2 5.59854 5.37034   5
  -7   2  -2 13.0943 6.86932   5
   7   2   2 8.33176 10.9626   3
  -8  -3   2 80.4647 13.1919   5
   8  -3  -2 75.8126 12.1778   2
   8   3  -2 48.0894 12.6245   2
  -8   3   2 75.6077 11.0305   5
  -8   3   2 81.8207 16.6540   4
   7  -3  -2 21.6379 7.54834   2
  -7  -3   2 28.8900 9.69658   5
   7   3  -2 28.0723 9.23984   2
   7   3  -2 30.4511 11.4263   3
  -7   3   2 33.9394 7.45490   5
  -7   3   2 23.4521 7.54181   2
  -7   3   2 29.4021 7.32275   5
   6  -3  -2 11.9225 6.51732   2
   6  -3  -2 6.32360 6.57734   3
  -6  -3   2 5.58681 6.56087   5
  -6  -3   2 4.99511 6.07448   5
  -6   3   2 9.53812 4.44689   5
  -6   3   2 7.17432 6.44956   3
   6   3  -2 -2.5393 6.72862   3
  -6   3   2 2.86245 5.30958   2
   6   3  -2 3.10731 5.74625   2
   5  -3  -2 162.380 16.3697   3
  -5  -3   2 173.160 17.8663   3
  -5  -3   2 148.053 14.2373   5
  -5  -3   2 168.256 14.8780   5
  -5   3   2 164.015 15.6688   3
   5   3  -2 178.778 16.4216   2
   5   3  -2 155.829 17.9730   3
  -5   3   2 149.803 10.2454   5
  -5   3   2 159.910 10.3041   5
  -5   3   2 161.524 14.1848   2
   4  -3  -2 406.802 23.0978   2
  -4  -3   2 413.267 23.7041   5
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   4  -3  -2 397.782 24.2503   3
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  -4   3   2 402.499 23.6781   2
   4   3  -2 399.623 27.2025   3
   4   3  -2 419.751 19.3703   5
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   4   3  -2 406.549 25.3842   2
   4   3  -2 398.144 19.3281   5
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   3  -3  -2 511.075 26.6216   2
   3  -3  -2 521.596 27.0279   3
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   3   3  -2 549.723 28.9089   2
   3   3  -2 525.953 25.4689   5
   3   3  -2 487.398 33.1027   3
   3   3  -2 518.795 25.2326   5
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   2   3  -2 34.9598 5.04998   5
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   2   3  -2 40.9051 5.34249   5
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   4   3   2 27.9332 8.01788   3
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   4   3   2 23.8620 2.91336   5
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   4   3   2 33.4586 7.09363   2
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   5  -3   2 14.5761 4.26513   2
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   5  -3   2 13.2252 6.04483   3
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   5   3   2 12.7921 8.07133   3
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   5   3   2 13.8378 6.44619   2
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   6  -3   2 37.6598 6.89317   2
   6  -3   2 29.0825 9.42877   3
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   6   3   2 46.0534 9.78172   2
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   6   3   2 32.7077 11.1403   3
   7  -3   2 109.098 18.7161   3
   7  -3   2 106.070 9.68625   2
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   7   3   2 110.028 14.1427   2
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   7   3   2 96.7867 18.7810   3
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   7  -4  -2 23.1434 7.37651   2
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   7   4  -2 23.9327 11.6474   3
  -7   4   2 27.3744 6.69666   5
   7   4  -2 45.8960 11.9211   2
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   6  -4  -2 214.126 17.2450   2
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  -6   4   2 208.148 13.7527   5
  -6   4   2 217.477 17.7556   2
   6   4  -2 239.217 24.1832   3
  -6   4   2 214.062 19.7009   3
  -6   4   2 197.975 19.1518   4
   6   4  -2 205.988 19.9801   2
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   5   4  -2 7.52805 8.62358   3
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   5   4  -2 13.1805 7.82886   2
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   4  -4  -2 525.104 28.0626   2
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   4   4  -2 565.046 31.7501   2
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   4   4  -2 518.704 26.4448   5
   4   4  -2 535.429 26.4045   5
   4   4  -2 516.048 32.9600   3
  -4   4   2 536.094 30.2097   3
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   3   4  -2 5.96568 5.10585   2
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   3   4  -2 10.5473 4.22507   5
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   2   4  -2 702.227 34.8933   3
   2   4  -2 695.408 32.9749   5
   2   4  -2 683.885 34.3380   2
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   2   4  -2 710.783 32.8157   5
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   1  -4  -2 1234.15 54.0883   4
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   1   4  -2 1203.11 54.5958   2
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   1   4  -2 1337.53 54.5777   3
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   1   4  -2 1216.33 53.5679   5
   0   4  -2 2494.35 123.963   1
   0   4   2 2462.26 124.531   1
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   1  -4   2 888.611 37.1276   4
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   1   4   2 895.955 40.5579   3
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   1   4   2 887.485 39.7156   5
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   1   4   2 886.868 41.6448   4
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   2   4   2 812.580 41.9083   4
   2   4   2 886.442 39.4888   5
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   2   4   2 869.060 39.2156   5
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   2   4   2 852.672 41.3245   3
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   3   4   2 240.137 14.6897   5
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   3   4   2 246.488 14.6170   5
   3   4   2 277.345 18.9780   3
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   3   4   2 238.024 16.4829   2
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   4  -4   2 804.704 35.0376   2
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   4   4   2 800.488 41.4085   2
   4   4   2 782.855 36.3368   5
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   4   4   2 787.683 44.0269   3
   4   4   2 804.894 36.8445   5
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   5  -4   2 55.0496 6.57579   2
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   5   4   2 48.0155 11.6811   3
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   5   4   2 58.9534 10.8591   2
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   6  -4   2 428.227 29.2352   3
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   6  -4   2 441.040 23.1970   2
   6   4   2 453.139 29.7602   2
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   7   5  -2 106.057 19.4134   3
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   7   5  -2 115.468 17.8557   2
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   6  -5  -2 3.83995 5.31834   2
   6   5  -2 7.08277 7.44275   2
   6   5  -2 5.40005 8.88409   3
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   5   5  -2 1021.04 56.6419   3
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   5   5  -2 1036.51 53.7814   2
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   4   5  -2 1.37404 3.44523   5
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   4   5  -2 2.63507 3.99412   5
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   3   5  -2 153.511 12.1383   5
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   3   5  -2 161.508 14.9843   3
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   3   5  -2 183.297 12.6440   5
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   2   5  -2 43.2945 6.94923   2
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   2   5  -2 43.1603 6.13411   5
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   0   5  -2 285.441 14.8795   5
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   1   5   2 12.6265 4.03803   4
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   1   5   2 12.4264 3.40097   5
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   1   5   2 15.6033 3.78251   5
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   2   5   2 489.355 28.5602   4
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   2   5   2 497.466 25.6167   5
  -2   5  -2 490.879 22.1396   4
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   2   5   2 526.101 27.8579   3
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   3  -5   2 136.054 9.27292   3
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   3   5   2 121.053 13.1249   3
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   3   5   2 131.645 11.8209   2
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   3   5   2 134.038 10.9642   5
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   3   5   2 124.751 10.7978   5
   4  -5   2 15.2402 4.98141   3
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   4   5   2 12.1533 4.85217   5
   4   5   2 20.3414 5.22044   5
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  -4   5  -2 18.6428 4.75951   4
   4   5   2 18.8967 7.71976   3
   4   5   2 17.8992 6.29524   2
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   5  -5   2 200.820 16.5297   3
   5   5   2 217.221 11.7956   5
   5   5   2 210.958 18.7913   2
   5   5   2 222.344 11.8853   5
  -5   5  -2 188.638 15.4439   4
  -5   5  -2 213.136 13.1380   2
   5   5   2 205.434 22.6934   3
  -5   5  -2 208.553 16.5690   3
  -6  -5  -2 6.24663 6.80029   5
   6  -5   2 2.34499 5.21801   3
  -6   5  -2 1.84130 5.33787   4
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   7   1  -3 152.587 20.5793   3
   7   1  -3 152.411 17.1976   2
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   6  -1  -3 10.4843 7.08984   2
   6  -1  -3 3.94282 7.15217   3
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  -6  -1   3 4.91548 5.03188   2
  -6  -1   3 5.68612 5.35487   5
   6   1  -3 1.94434 7.29505   3
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   6   1  -3 10.9998 6.23667   2
  -6   1   3 5.26209 5.15437   2
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   5  -1  -3 135.548 15.1624   3
  -5  -1   3 130.036 15.4014   3
  -5  -1   3 113.783 11.5622   5
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   5  -1  -3 128.230 13.8106   2
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  -5   1   3 124.388 10.5270   5
   5   1  -3 126.125 15.8617   3
  -5   1   3 138.131 13.3450   2
   5   1  -3 128.715 14.7651   2
  -5   1   3 140.566 15.2490   3
   4  -1  -3 447.728 26.7251   3
   4  -1  -3 444.103 25.2829   2
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  -4  -1   3 430.294 27.3935   3
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  -4   1   3 434.145 25.4363   2
  -4   1   3 426.054 21.7521   5
   4   1  -3 431.583 29.2866   2
  -4   1   3 422.537 21.5620   5
  -4   1   3 441.772 27.0391   3
   4   1  -3 430.272 27.4393   3
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   3  -1  -3 37.8072 6.91221   3
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   3  -1  -3 32.1744 6.63094   2
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  -3  -1   3 33.2271 6.26785   2
   3   1  -3 40.9482 6.78169   2
  -3   1   3 33.7439 3.99209   5
  -3   1   3 42.8320 4.41489   5
  -3   1   3 32.9674 6.51105   3
  -3   1   3 41.8280 6.26328   2
   3   1  -3 40.7530 7.34986   3
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   2  -1  -3 1068.71 48.4353   2
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   2  -1  -3 1027.91 48.2664   3
   2   1  -3 1098.59 45.8840   5
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   2   1  -3 1073.18 45.9766   5
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   2   1  -3 1035.86 48.6328   2
   2   1  -3 1096.59 49.2438   3
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   1  -1  -3 32.0177 2.64987   5
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   1  -1  -3 35.2564 4.29295   2
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   1   1  -3 30.7956 4.23357   2
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   1   1  -3 31.7698 3.48678   5
   1   1  -3 38.0769 4.31348   3
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   0   1   3 908.533 40.5880   2
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   1   1   3 1344.47 57.5491   3
   1   1   3 1289.29 56.7808   5
   1   1   3 1380.33 57.8740   4
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   2  -1   3 335.352 14.8638   2
   2  -1   3 347.923 17.8565   3
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   2   1   3 336.900 16.5662   2
   2   1   3 332.327 15.7974   5
   2   1   3 329.879 15.6299   5
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   2   1   3 357.004 18.9149   3
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   3  -1   3 117.876 10.7804   3
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   3  -1   3 120.679 7.48091   2
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  -3   1  -3 112.720 7.21149   5
   3   1   3 120.617 11.2494   3
   3   1   3 112.028 8.63409   2
   4  -1   3 7.21056 3.05811   2
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   4  -1   3 7.62521 4.83145   3
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   4   1   3 8.03102 3.80407   2
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   4   1   3 0.96224 4.52323   3
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   5  -1   3 322.235 18.2396   2
   5  -1   3 302.249 24.0464   3
  -5   1  -3 292.107 22.7421   4
   5   1   3 334.438 20.1462   2
  -5   1  -3 306.772 22.1618   3
   5   1   3 304.336 24.4870   3
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   6  -1   3 3.28927 4.53094   2
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   6  -1   3 8.48491 7.21760   3
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   6   1   3 1.91619 7.29084   3
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   7  -1   3 30.7145 6.47027   2
   7  -1   3 16.8758 10.5234   3
   7   1   3 26.9719 7.41024   2
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   7   1   3 22.4113 10.3114   3
   8  -2  -3 114.939 16.0639   2
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   8   2  -3 159.906 22.2788   3
   8   2  -3 140.167 18.1718   2
  -8   2   3 122.551 18.5128   4
   7  -2  -3 7.79991 7.75812   3
   7  -2  -3 2.24857 5.29374   2
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  -7   2   3 1.43221 5.16288   2
   7   2  -3 5.79227 7.69784   2
   7   2  -3 6.93714 9.16132   3
  -7   2   3 10.1299 6.30091   5
  -7   2   3 3.62943 4.72288   5
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   6  -2  -3 338.921 24.4924   2
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   6  -2  -3 355.767 27.8531   3
  -6  -2   3 361.817 24.2490   5
   6   2  -3 346.627 26.6143   2
   6   2  -3 377.152 33.6618   3
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   5  -2  -3 3.03004 5.40830   2
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   5  -2  -3 0.29987 4.92922   3
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   5   2  -3 5.04905 5.59141   2
   5   2  -3 3.97174 6.53041   3
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   4  -2  -3 179.143 14.4261   2
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   4  -2  -3 158.426 14.3746   3
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   4   2  -3 152.217 15.0278   2
   4   2  -3 171.310 16.3223   3
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   3  -2  -3 551.174 29.6278   3
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   3  -2  -3 558.578 29.5448   2
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   3   2  -3 588.041 30.7923   2
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   3   2  -3 559.021 26.3139   5
   3   2  -3 574.417 26.5272   5
   3   2  -3 571.372 31.9628   3
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   2  -2  -3 21.5683 5.04383   2
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   2   2  -3 21.2311 3.47226   5
   2   2  -3 23.3167 3.79035   5
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   2   2  -3 22.8761 5.00177   2
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   2   2  -3 22.4653 5.12615   3
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   1  -2  -3 24.4837 3.42382   4
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   1  -2  -3 20.5793 3.79309   2
   1   2  -3 17.7972 3.33465   5
   1   2  -3 23.1228 3.38246   3
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   1   2   3 476.764 22.4498   5
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   1   2   3 508.790 23.5846   3
   1   2   3 493.720 22.9230   5
   1   2   3 476.885 23.8563   4
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   2  -2   3 398.191 19.4616   3
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   2   2   3 394.050 21.7481   4
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   2   2   3 396.471 21.2094   3
   2   2   3 379.508 18.9464   5
   2   2   3 384.230 18.8259   5
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   3  -2   3 74.9311 8.27820   3
   3  -2   3 73.8501 5.11111   2
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   3   2   3 69.2366 7.01757   2
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   3   2   3 69.8685 9.39822   3
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   3   2   3 75.9210 5.64058   5
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   3   2   3 78.7991 5.75823   5
   4  -2   3 844.370 37.3581   2
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   4  -2   3 835.359 46.3791   3
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   4   2   3 857.155 41.0814   2
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   4   2   3 843.495 45.3015   3
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   5  -2   3 99.6389 8.39608   2
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   5  -2   3 89.7438 13.5250   3
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   5   2   3 99.7797 14.5306   3
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  -5   2  -3 96.6055 9.06716   5
  -5   2  -3 93.9650 12.3023   3
   5   2   3 112.609 11.5865   2
   6  -2   3 413.349 21.9965   2
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  -6  -2  -3 383.143 34.4531   4
   6  -2   3 411.070 29.0997   3
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  -6   2  -3 397.111 28.1909   4
   6   2   3 410.806 32.2821   3
   6   2   3 436.076 26.1765   2
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  -6   2  -3 394.278 23.9748   5
   7  -2   3 26.3662 5.46252   2
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   7  -2   3 26.3981 9.78946   3
   7   2   3 30.2677 7.84938   2
   7   2   3 45.6968 14.4587   3
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   8  -3  -3 -0.4546 6.50943   2
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   8   3  -3 2.09299 8.51704   2
  -8   3   3 8.14129 5.90565   5
  -7  -3   3 286.156 23.1805   5
   7  -3  -3 317.736 23.3113   2
   7   3  -3 308.379 25.9374   2
   7   3  -3 298.018 28.6350   3
  -7   3   3 291.159 20.1918   5
  -7   3   3 309.946 20.3870   5
  -6  -3   3 27.5170 7.98693   5
  -6  -3   3 21.9111 7.11723   5
   6  -3  -3 21.3115 7.52465   2
  -6   3   3 21.2313 7.86067   2
  -6   3   3 13.2451 7.81118   3
   6   3  -3 42.4869 10.1663   2
   6   3  -3 18.2153 9.71681   3
  -5  -3   3 178.123 18.4873   3
  -5  -3   3 194.772 16.1321   5
   5  -3  -3 187.292 17.7619   3
  -5  -3   3 191.890 17.3769   2
  -5  -3   3 181.775 15.6048   5
   5  -3  -3 192.705 16.2053   2
   5   3  -3 194.521 19.6175   3
  -5   3   3 187.798 16.3327   2
  -5   3   3 196.489 11.7873   5
   5   3  -3 171.413 18.0259   2
  -5   3   3 178.691 11.8386   5
  -5   3   3 187.752 17.1724   3
   4  -3  -3 356.846 22.0248   2
   4  -3  -3 353.223 22.7506   3
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  -4  -3   3 380.960 25.6235   3
  -4  -3   3 356.468 23.5015   2
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   4   3  -3 365.693 18.2974   5
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   4   3  -3 376.768 25.8339   3
  -4   3   3 366.329 22.5655   2
  -4   3   3 366.164 17.0794   5
   4   3  -3 375.556 24.2531   2
  -4   3   3 390.854 24.0593   3
   4   3  -3 369.440 18.2963   5
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   3  -3  -3 95.4576 9.74546   2
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   3   3  -3 107.927 8.36456   5
   3   3  -3 101.900 8.39878   5
   3   3  -3 104.910 10.7012   2
  -3   3   3 112.023 9.79621   2
   3   3  -3 100.968 11.4202   3
  -3   3   3 103.431 10.4405   4
  -2  -3   3 64.2506 7.60621   3
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   2  -3  -3 57.0209 6.42996   2
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   2   3  -3 59.4416 7.28489   2
   2   3  -3 54.6390 6.30914   5
  -2   3   3 59.5025 6.35779   3
  -2   3   3 62.0538 6.67006   4
   2   3  -3 55.5677 6.02717   5
   2   3  -3 63.4710 7.65017   3
  -2   3   3 61.0917 6.64376   2
   1  -3  -3 9.95204 2.84980   4
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  -1  -3   3 9.15292 2.80680   3
   1  -3  -3 12.1549 3.18321   2
  -1   3   3 14.3282 3.40693   2
   1   3  -3 11.2389 2.96482   5
  -1   3   3 10.9765 1.98598   5
  -1   3   3 10.2255 2.79519   4
   1   3  -3 10.1552 2.88963   3
   1   3  -3 18.1747 3.93257   2
   0  -3   3 20.1314 3.10953   2
   0  -3   3 21.7126 2.81504   5
   0  -3   3 22.5591 2.53001   3
   0  -3  -3 17.5677 3.05602   5
   0  -3  -3 20.3349 3.50563   4
   0   3   3 24.0339 3.90260   4
   0   3   3 20.9546 3.21502   3
   0   3  -3 20.7705 3.00356   5
   0   3  -3 20.1026 3.16491   2
   0   3   3 23.3350 3.33704   5
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   1  -3   3 1910.48 78.5801   3
  -1  -3  -3 1976.35 81.3473   5
   1   3   3 1939.33 81.0495   5
   1   3   3 1874.16 82.2964   4
  -2  -3  -3 49.1687 6.07605   5
  -2  -3  -3 58.8739 6.90107   3
   2  -3   3 58.3300 5.19923   3
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  -2  -3  -3 53.6537 7.13941   4
   2   3   3 53.0225 5.72118   5
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   3   3   3 648.333 30.6383   5
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   3   4  -3 2478.28 107.721   3
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   4   6  -3 385.593 23.5962   5
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   4   6  -3 432.717 24.7793   5
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   7   2  -4 144.445 20.4410   3
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   7   2  -4 161.772 17.8836   2
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   3   4  -4 181.852 14.9608   3
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   2   4  -4 799.838 36.5343   5
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   2   4  -4 750.686 36.5767   5
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   2   4  -4 807.662 38.8060   2
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   1  -4  -4 317.557 17.8267   4
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   1   4  -4 321.941 18.2221   2
   1   4  -4 327.428 17.4682   5
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   0  -4   4 311.508 15.9398   5
   0   4   4 333.286 17.9845   4
   0   4   4 313.759 16.6467   3
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   0   4   4 301.190 16.5771   5
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   2   4   4 1580.80 66.2365   5
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   2   4   4 1453.82 68.0466   3
   2   4   4 1485.51 69.1634   4
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   5   6  -4 336.059 27.7299   3
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   5   6  -4 314.464 19.7007   5
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   3   6  -4 208.725 17.9831   3
   3   6  -4 215.808 17.9162   2
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   0   6   4 869.024 41.8640   4
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   0   6   4 891.750 40.4823   5
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   2   6   4 862.089 43.8710   3
   2   6   4 824.175 48.4364   4
   2   6   4 898.706 42.5657   5
   2   6   4 884.436 42.1514   5
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   3   6   4 12.3514 6.32608   3
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   7   6   4 173.657 24.6206   3
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   7   6   4 167.864 19.0238   2
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   7   7  -4 5.70113 10.1846   3
   7   7  -4 -0.1042 7.84352   2
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   6   7  -4 240.564 15.0937   5
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   6   7  -4 274.041 27.0024   3
   6   7  -4 264.081 24.8654   2
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   5  -7  -4 169.093 15.3239   2
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   5   7  -4 178.193 20.4460   2
   5   7  -4 166.243 14.8745   5
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   5   7  -4 179.725 14.6198   5
   5   7  -4 167.705 20.2308   3
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   4   7  -4 1018.54 50.0705   5
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   4   7  -4 1069.44 54.8730   2
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   4   7  -4 1001.14 50.0485   5
   4   7  -4 1022.72 55.3342   3
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   3   7  -4 8.54013 6.01648   2
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  -3   7   4 15.6276 5.40167   3
  -3   7   4 9.07433 4.61818   2
   3   7  -4 10.7029 6.19017   3
   3   7  -4 8.23546 4.97499   5
   3   7  -4 12.4924 5.00770   5
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  -2  -7   4 902.129 46.6334   4
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   2   2  -5 1104.66 48.7314   5
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   2   2  -5 1108.70 51.5582   2
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   1   2  -5 33.4251 5.18942   2
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   0  -2  -5 2668.04 133.483   1
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   7   3  -5 14.5457 10.2240   3
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   6   3  -5 22.1959 10.2194   3
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   6   3  -5 20.6218 8.76648   2
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   4   5   5 798.948 41.6630   2
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   0   8  -5 1655.73 73.5462   2
   0   8   5 1724.37 75.3122   5
   0   8   5 1679.07 74.7127   3
   0   8   5 1739.82 77.6870   4
   0   8  -5 1648.24 72.3370   5
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   1   8   5 931.407 46.0817   3
   1   8   5 917.372 47.8574   4
   1   8   5 920.531 45.2643   5
   1   8   5 919.670 44.4905   5
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   2   8   5 42.4909 9.12983   3
   2   8   5 49.7607 8.36421   5
   2   8   5 41.2088 9.58990   4
   2   8   5 39.6069 7.90540   5
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   3   8   5 617.153 34.4474   5
   3   8   5 627.924 37.3418   3
   3   8   5 598.985 33.6488   5
  -3   8  -5 590.030 25.5800   5
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   3   8   5 643.636 39.3494   4
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   4   8   5 206.012 17.2854   5
  -4   8  -5 190.074 9.80342   2
   4   8   5 216.464 21.6684   3
   4   8   5 202.117 16.5353   5
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   1   7   6 1055.80 50.0283   5
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   3   1  -7 407.067 25.1526   2
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   1   1   7 180.139 11.8390   4
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   2   1   7 71.4905 5.71096   2
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   3   1   7 853.085 41.2071   3
   3   1   7 801.135 35.9488   2
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   5   1   7 105.717 16.6007   3
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   7   1   7 112.491 7.87441   2
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   5   3  -7 542.901 34.3033   2
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   3   3  -7 144.881 14.4213   2
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   3   3  -7 150.184 11.5439   5
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   2   3   7 252.492 17.3278   5
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   2   3   7 277.560 18.0718   4
   2   3   7 246.329 16.9648   3
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   0   3   8 522.053 30.3607   5
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   2  -3   8 428.568 22.4460   3
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   2  -3   8 445.402 21.2709   4
   2   3   8 493.477 27.1465   4
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   2   3   8 464.339 24.8537   5
   2   3   8 453.547 26.1251   3
   2   3   8 447.779 23.8480   5
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   3   3   8 101.079 9.15452   5
   3   3   8 110.602 12.7221   3
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   3   3   8 115.240 12.8363   4
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   4   3   8 86.1880 13.7702   3
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   4   3   8 100.170 10.4816   2
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   5   3   8 39.1149 11.2391   3
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   5   3   8 37.5220 7.96620   2
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   7   4  -8 33.0260 11.4316   2
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   5   4  -8 28.3351 5.95524   5
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   2   4   8 572.088 31.4447   3
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   7   4   8 58.6458 10.7174   2
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   7   5  -8 243.580 26.1825   2
   7   5  -8 240.352 26.9749   3
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   2   5   8 37.6783 7.02356   5
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   3   5   8 383.010 27.0547   4
   3   5   8 373.811 22.3534   5
   3   5   8 389.150 25.9183   3
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   4   5   8 53.8488 8.22601   5
   4   5   8 45.5403 8.17905   5
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   4   5   8 53.4121 9.62952   2
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   5   5   8 354.435 17.8739   5
   5   5   8 364.066 24.0483   2
   5   5   8 347.884 17.8230   5
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   7  -5   8 64.2898 13.3849   3
   7   5   8 81.5482 18.4385   3
   7   5   8 78.7143 12.4751   2
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   7   6  -8 38.8588 12.3376   2
   7   6  -8 41.0630 13.7253   3
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   6   6  -8 73.3679 16.9824   2
   6   6  -8 63.2320 7.36101   5
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   1   6   8 564.089 32.7112   4
   1   6   8 568.826 30.6589   5
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   3   6   8 69.1378 10.2586   5
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   3   6   8 66.4660 10.1392   5
   3   6   8 84.7744 12.7597   3
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   4   6   8 132.377 12.9997   5
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   5   4  -9 407.423 30.0585   3
   5   4  -9 389.131 30.5809   2
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   1   4  -9 776.329 38.2865   2
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   0  -4  -9 109.994 10.5045   4
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   4   7   9 150.598 19.4655   3
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   6   8  -9 67.3091 15.7000   2
   6   8  -9 64.7104 14.7735   3
   6   8  -9 63.5431 9.62270   5
   6   8  -9 43.8970 9.95404   5
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   5   8  -9 138.761 14.2960   5
   5   8  -9 140.258 19.1640   3
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   5   8  -9 121.048 18.5222   2
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   5   8  -9 143.012 14.4275   5
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   4   8  -9 58.4266 10.0260   5
   4   8  -9 68.7595 12.4721   5
   4   8  -9 61.0713 13.8114   2
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   4   8  -9 42.7040 10.9114   3
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   3   8  -9 174.484 17.8653   2
   3   8  -9 172.259 16.7578   3
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   3   8  -9 166.852 14.9905   5
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   0  -1 -11 48.7450 7.22508   2
   0  -1  11 42.6163 6.39128   4
   0  -1  11 37.5595 6.51833   5
   0  -1 -11 43.5197 7.06540   4
   0  -1 -11 42.8989 8.69711   5
   0   1 -11 44.9824 7.40248   2
   0   1  11 43.9859 6.93765   4
   0   1  11 39.3550 6.72464   2
   0   1 -11 51.6168 6.91283   4
   0   1 -11 46.7221 8.65025   5
   0   1  11 49.5831 7.27762   5
  -1  -1 -11 10.8059 4.69835   5
   1  -1  11 6.29376 3.31542   2
   1  -1  11 7.08633 3.66856   3
   1  -1  11 5.31907 3.13770   4
   1  -1  11 7.72989 4.16423   5
  -1  -1 -11 3.25027 3.29405   4
   1   1  11 7.10083 3.86971   5
  -1   1 -11 7.21045 4.26664   5
   1   1  11 5.56164 3.53773   2
  -1   1 -11 8.22855 3.68430   4
  -1   1 -11 5.66182 3.26629   2
   1   1  11 1.13485 4.03647   4
  -2  -1 -11 618.269 33.1464   4
   2  -1  11 647.648 32.8202   4
   2  -1  11 656.337 30.6630   5
  -2  -1 -11 659.437 35.1043   5
   2  -1  11 647.566 31.3572   5
   2  -1  11 647.704 33.3193   3
   2  -1  11 658.114 30.2307   2
   2   1  11 616.092 31.2872   2
   2   1  11 656.830 34.6539   3
   2   1  11 662.568 32.2142   5
   2   1  11 681.576 33.2917   5
   2   1  11 664.659 34.7760   4
  -2   1 -11 667.249 34.2812   5
  -2   1 -11 648.031 31.8079   4
   3  -1  11 9.35157 5.71981   3
  -3  -1 -11 8.19498 4.49347   4
  -3  -1 -11 16.6374 6.12485   5
   3  -1  11 16.6426 5.52778   4
   3  -1  11 15.8725 2.70020   2
   3   1  11 24.4144 8.29620   4
   3   1  11 14.6647 3.74303   2
   3   1  11 15.2935 6.14895   3
  -3   1 -11 13.5279 5.44835   5
   3   1  11 14.4602 4.19847   5
   3   1  11 16.7766 4.53954   5
  -4  -1 -11 130.158 14.7804   5
  -4  -1 -11 150.207 14.7795   3
  -4  -1 -11 139.029 13.6823   4
   4  -1  11 145.552 15.2440   3
   4   1  11 147.920 9.89805   2
   4   1  11 153.124 17.7311   3
   4   1  11 144.152 9.50860   2
  -4   1 -11 152.469 12.9580   4
  -4   1 -11 150.947 14.4584   5
  -4   1 -11 146.317 13.4246   3
  -5  -1 -11 169.149 16.7069   4
   5  -1  11 133.620 17.9809   3
  -5  -1 -11 144.515 17.4238   5
  -5   1 -11 157.605 15.8472   5
  -5   1 -11 167.276 14.9227   4
   5   1  11 168.049 20.6062   3
  -5   1 -11 153.527 15.1716   3
  -6  -1 -11 3.85134 7.08761   4
  -6  -1 -11 9.58267 8.70659   5
  -6   1 -11 -0.9901 7.76869   5
  -6   1 -11 0.58439 5.64635   4
   6   1  11 5.67465 9.62519   3
   7  -1  11 115.278 17.9859   3
  -7  -1 -11 132.386 19.0115   5
  -7   1 -11 135.377 17.7130   5
   7   1  11 137.379 22.5454   3
   7  -2 -11 9.36718 8.34947   2
  -7   2  11 9.38821 11.1896   4
   7   2 -11 12.1980 9.75706   2
   6  -2 -11 267.087 30.0498   2
   6   2 -11 307.453 27.0090   2
  -6   2  11 292.528 22.4517   5
  -6   2  11 308.515 28.4600   4
   5  -2 -11 132.835 17.2420   2
  -5  -2  11 119.991 13.9416   5
  -5   2  11 142.869 18.3054   4
   5   2 -11 126.682 8.16418   5
   5   2 -11 114.548 16.6402   2
   5   2 -11 128.508 8.32854   5
  -5   2  11 128.463 14.0594   5
  -4  -2  11 157.389 17.3346   3
   4  -2 -11 179.380 18.0742   2
  -4  -2  11 153.493 15.5329   5
  -4  -2  11 162.447 17.5326   2
  -4   2  11 179.467 17.7851   3
   4   2 -11 157.503 13.2844   5
  -4   2  11 159.710 17.6934   4
   4   2 -11 160.890 17.7290   2
  -4   2  11 173.133 14.5637   5
  -4   2  11 151.050 17.0210   2
   4   2 -11 159.856 12.4181   5
  -3  -2  11 184.788 16.8544   2
   3  -2 -11 163.851 16.4959   2
   3  -2 -11 166.900 11.4043   5
  -3  -2  11 169.153 14.6285   5
  -3  -2  11 165.221 16.1473   3
   3  -2 -11 159.204 11.0301   5
  -3   2  11 174.954 16.6973   4
   3   2 -11 185.414 13.5667   5
  -3   2  11 173.221 16.7174   2
   3   2 -11 154.059 15.0634   5
  -3   2  11 176.825 16.1345   3
  -3   2  11 173.631 14.6342   5
   3   2 -11 167.387 16.6311   2
   2  -2 -11 1857.00 81.0129   5
  -2  -2  11 1772.96 83.4868   4
  -2  -2  11 1793.66 82.0978   5
  -2  -2  11 1814.37 83.8730   2
   2  -2 -11 1846.49 84.6986   2
  -2  -2  11 1831.09 83.0292   3
  -2   2  11 1883.51 85.3031   2
  -2   2  11 1768.79 82.2886   5
   2   2 -11 1856.14 83.8643   2
  -2   2  11 1828.29 84.4313   4
   2   2 -11 1813.05 81.9157   5
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   1  -2 -11 903.909 47.4618   4
  -1  -2  11 920.917 45.8177   5
  -1  -2  11 971.816 46.3458   4
   1  -2 -11 985.314 51.5134   2
   1  -2 -11 952.921 46.2129   5
  -1   2  11 947.198 47.6174   2
   1   2 -11 986.097 46.9085   2
   1   2 -11 963.399 46.3108   5
  -1   2  11 974.884 48.0002   4
  -1   2  11 982.220 46.7325   5
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   0  -2 -11 158.882 13.3226   5
   0  -2 -11 170.312 13.4218   4
   0  -2  11 164.487 11.9142   4
   0  -2  11 154.224 12.3170   5
   0  -2 -11 177.847 13.7082   2
   0   2 -11 169.200 12.4229   2
   0   2 -11 153.802 12.9073   5
   0   2  11 168.052 13.3568   4
   0   2  11 140.304 12.3873   5
   0   2  11 179.382 13.4600   2
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   1  -2  11 2.01960 3.47420   5
  -1  -2 -11 1.33800 4.01246   5
   1  -2  11 2.69324 2.60235   4
   1   2  11 1.57752 3.76389   3
  -1   2 -11 1.65460 2.46593   4
   1   2  11 -0.6164 4.00783   5
   1   2  11 7.61958 3.91839   2
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   1   2  11 1.68278 3.59835   4
  -1   2 -11 1.01868 2.69789   2
   2  -2  11 63.3204 7.20945   4
   2  -2  11 61.2857 7.55859   3
   2  -2  11 62.4110 5.77767   5
   2  -2  11 65.4787 5.68076   2
  -2  -2 -11 56.3308 8.72051   4
   2  -2  11 57.3434 6.44274   5
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   2   2  11 60.3667 7.41939   5
  -2   2 -11 60.9379 6.54204   4
   2   2  11 59.0902 7.28241   2
   2   2  11 48.3851 8.19386   5
   2   2  11 49.0161 10.4477   4
  -2   2 -11 53.1753 7.98442   5
   2   2  11 50.9361 9.78484   3
  -3  -2 -11 8.34824 4.84715   4
   3  -2  11 10.0728 5.43655   3
  -3  -2 -11 6.53081 5.73708   5
   3  -2  11 11.4301 4.46159   4
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   3   2  11 12.1278 6.16177   3
  -3   2 -11 8.26341 3.46470   4
   3   2  11 3.77545 4.72430   4
  -3   2 -11 6.30678 4.50510   5
   3   2  11 15.8965 4.71494   5
   3   2  11 8.81469 4.25437   5
   3   2  11 7.54421 3.29340   2
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   4  -2  11 163.354 16.4484   3
  -4  -2 -11 174.284 16.4550   4
  -4  -2 -11 170.118 15.8092   3
   4   2  11 175.067 9.88357   5
  -4   2 -11 167.918 13.1681   4
   4   2  11 168.175 12.4146   2
  -4   2 -11 162.533 13.8618   3
   4   2  11 177.748 11.9443   2
   4   2  11 178.167 9.76960   5
  -4   2 -11 168.665 15.0049   5
   4   2  11 168.146 17.9939   3
   5  -2  11 41.1551 10.6764   3
  -5  -2 -11 52.5918 11.0752   4
  -5  -2 -11 55.0042 12.1942   5
  -5   2 -11 50.6933 10.3522   3
  -5   2 -11 44.5568 8.37327   4
   5   2  11 41.9277 12.6542   3
  -5   2 -11 54.4675 10.1441   5
   5   2  11 58.0530 6.84587   2
   5   2  11 48.0876 6.69960   2
  -6  -2 -11 132.262 16.9290   5
   6  -2  11 125.708 16.9739   3
  -6   2 -11 144.524 14.6540   4
   6   2  11 113.209 18.7392   3
  -6   2 -11 129.308 16.4277   5
   7  -3 -11 75.2689 15.2693   2
  -7   3  11 78.2415 17.5629   4
   7   3 -11 85.4248 16.8943   2
   6  -3 -11 11.5986 9.68955   2
   6   3 -11 8.96185 9.10467   2
  -6   3  11 35.3916 11.6395   4
   5  -3 -11 372.838 28.4607   2
  -5  -3  11 375.981 26.1976   5
   5   3 -11 376.716 20.5865   5
   5   3 -11 398.412 29.8847   2
  -5   3  11 347.259 24.1339   5
  -5   3  11 356.626 28.9777   4
   4  -3 -11 22.9167 8.43094   2
  -4  -3  11 27.1219 7.85976   5
  -4  -3  11 34.4246 9.51697   2
  -4  -3  11 28.7011 8.51234   3
  -4   3  11 23.1771 6.84404   5
  -4   3  11 27.0787 8.69093   2
  -4   3  11 18.8740 8.07403   4
  -4   3  11 21.1758 7.84545   3
   4   3 -11 21.4451 9.88815   2
   4   3 -11 23.2686 6.08046   5
  -3  -3  11 410.641 27.1367   3
   3  -3 -11 422.493 20.4466   5
   3  -3 -11 396.231 20.0031   5
  -3  -3  11 392.294 27.1350   2
  -3  -3  11 407.664 25.4308   5
   3  -3 -11 408.757 27.2768   2
  -3   3  11 411.843 24.4463   5
   3   3 -11 394.477 27.3916   2
  -3   3  11 437.857 28.3638   2
  -3   3  11 404.344 27.4017   4
   3   3 -11 421.148 24.6307   5
   3   3 -11 375.352 23.1363   5
   2  -3 -11 131.080 13.4572   4
  -2  -3  11 118.726 12.3591   3
   2  -3 -11 137.502 13.7240   2
  -2  -3  11 124.732 12.0328   5
   2  -3 -11 119.361 10.5734   5
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   2   3 -11 126.428 12.1127   5
  -2   3  11 119.021 11.3488   5
  -2   3  11 104.972 12.3563   4
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   2   3 -11 106.855 12.6711   2
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   1  -3 -11 1539.86 71.5202   4
   1  -3 -11 1509.73 69.0985   5
  -1  -3  11 1492.03 68.5063   5
  -1  -3  11 1523.59 68.6843   4
   1  -3 -11 1484.35 70.6588   2
  -1   3  11 1526.15 70.7991   4
   1   3 -11 1494.93 68.7708   5
  -1   3  11 1538.95 69.8353   5
   1   3 -11 1527.48 69.8982   2
  -1   3  11 1527.20 71.1250   2
   0  -3  11 67.1060 7.38289   4
   0  -3 -11 68.6877 9.13187   4
   0  -3  11 66.4546 8.12939   5
   0  -3 -11 71.2673 9.35498   5
   0  -3 -11 73.5916 9.00917   2
   0  -3  11 81.9733 9.86939   2
   0   3  11 76.1953 8.98213   2
   0   3  11 87.6117 9.35222   5
   0   3 -11 79.0781 9.25973   5
   0   3 -11 78.7527 8.29937   2
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   1  -3  11 29.6968 5.08479   4
   1  -3  11 25.7280 5.72940   5
   1  -3  11 34.2116 5.28139   2
  -1   3 -11 22.1164 4.84621   4
  -1   3 -11 29.7718 6.45913   5
   1   3  11 31.0203 6.07693   2
   1   3  11 25.9680 6.23266   3
   1   3  11 28.9000 6.54941   5
  -1   3 -11 31.4314 5.35836   2
   2  -3  11 183.562 13.0332   3
  -2  -3 -11 178.284 14.8691   4
   2  -3  11 188.236 10.7007   5
   2  -3  11 192.066 12.3039   4
   2  -3  11 198.506 11.0374   5
  -2  -3 -11 203.660 16.5604   5
   2  -3  11 200.958 10.8139   2
  -2   3 -11 160.256 11.3738   4
   2   3  11 182.455 16.1759   4
   2   3  11 208.901 15.4564   5
  -2   3 -11 201.656 14.5951   5
   2   3  11 197.130 15.4159   2
   2   3  11 219.641 16.7966   3
   2   3  11 197.538 14.5258   5
  -3  -3 -11 11.8991 5.47968   3
  -3  -3 -11 10.9292 6.99906   5
   3  -3  11 8.94832 5.08592   3
  -3  -3 -11 5.00703 5.32285   4
  -3   3 -11 14.5374 3.69568   4
  -3   3 -11 7.26476 5.09120   5
   3   3  11 13.8960 7.46651   4
   3   3  11 9.62903 4.89237   5
   3   3  11 8.11932 4.33672   5
   3   3  11 6.32966 5.78928   3
  -4  -3 -11 25.9267 8.15208   4
   4  -3  11 28.2197 7.68130   3
  -4  -3 -11 20.2186 7.36824   3
  -4  -3 -11 26.4946 8.48687   5
   4   3  11 43.7612 10.2624   4
  -4   3 -11 28.3985 5.85090   4
   4   3  11 24.6112 5.56959   5
  -4   3 -11 25.8678 6.66040   5
   4   3  11 28.8918 6.63542   2
   4   3  11 24.6081 8.99755   3
  -5  -3 -11 140.238 17.1012   5
   5  -3  11 177.770 17.7873   3
  -5  -3 -11 150.987 16.8231   4
   5   3  11 171.118 13.2216   2
  -5   3 -11 155.317 15.7367   5
  -5   3 -11 128.210 15.3893   3
  -5   3 -11 145.338 12.6088   4
  -6  -3 -11 34.4432 11.6401   5
   6  -3  11 40.5576 11.1861   3
   6   3  11 30.3039 6.37382   2
  -6   3 -11 32.5753 9.37230   5
   6   3  11 27.9480 11.7381   3
   6   3  11 25.1411 5.62166   2
  -6   3 -11 39.8200 8.61976   4
   7  -4 -11 6.03736 9.46202   2
   7   4 -11 29.0469 11.6853   2
  -7   4  11 10.8597 9.54573   4
  -7   4  11 13.6717 8.46599   5
   6  -4 -11 76.9232 15.3314   2
  -6   4  11 80.4944 11.7400   5
  -6   4  11 72.3673 15.6746   4
   6   4 -11 70.6448 15.5116   2
   5  -4 -11 46.5636 11.4910   2
  -5   4  11 40.7171 8.01480   5
   5   4 -11 33.4086 7.46494   5
  -5   4  11 29.0397 10.3803   4
   5   4 -11 35.9751 7.26924   5
   5   4 -11 35.7997 11.0965   2
   4  -4 -11 15.9987 8.02761   2
  -4  -4  11 15.2972 7.87962   2
  -4  -4  11 13.0314 7.37994   3
  -4  -4  11 14.2873 6.56854   5
  -4   4  11 6.73055 6.86218   4
  -4   4  11 13.4436 7.38115   2
   4   4 -11 10.2023 5.38678   5
   4   4 -11 9.70797 7.67591   2
   4   4 -11 5.64863 5.71281   5
  -4   4  11 18.5156 7.51949   3
  -4   4  11 14.4307 6.26997   5
   3  -4 -11 75.7441 5.58292   5
   3  -4 -11 62.1604 11.5816   2
  -3  -4  11 67.3827 11.2750   2
   3  -4 -11 79.8615 5.47878   5
  -3  -4  11 69.0477 11.0021   3
  -3  -4  11 79.6721 10.6073   5
   3   4 -11 76.3353 10.1120   5
  -3   4  11 70.8632 9.75496   5
  -3   4  11 81.3369 12.1496   4
  -3   4  11 89.3051 12.6835   2
   3   4 -11 82.9593 12.6163   2
   3   4 -11 81.8182 9.47246   5
   2  -4 -11 37.8087 8.79386   2
  -2  -4  11 35.2383 8.06904   2
   2  -4 -11 29.4015 7.75354   4
   2  -4 -11 31.9736 6.38769   5
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  -2  -4  11 36.3167 7.92275   3
  -2   4  11 38.5259 8.39535   2
  -2   4  11 37.8761 7.72595   5
   2   4 -11 37.6253 8.78093   2
  -2   4  11 26.4453 7.30854   4
   2   4 -11 34.2550 7.50917   5
   1  -4 -11 183.058 15.6082   2
  -1  -4  11 185.281 14.3903   4
  -1  -4  11 193.941 14.4644   5
  -1  -4  11 190.692 15.0711   2
   1  -4 -11 199.471 16.2014   4
  -1  -4  11 178.881 13.9144   3
   1  -4 -11 198.577 14.2205   5
  -1   4  11 200.288 16.0313   2
  -1   4  11 195.675 14.8344   5
  -1   4  11 180.494 15.4199   4
   1   4 -11 192.832 17.6112   2
   1   4 -11 178.599 15.2116   5
   0  -4  11 29.2118 7.30578   2
   0  -4  11 29.9937 5.80960   4
   0  -4 -11 32.9198 7.41707   5
   0  -4 -11 33.6307 6.28201   4
   0  -4  11 23.5842 5.39305   5
   0   4 -11 23.7271 5.97623   5
   0   4  11 32.2019 6.86425   2
   0   4 -11 29.4598 6.81356   2
   0   4  11 34.4108 6.80679   5
   0   4  11 36.9605 7.65339   4
   1  -4  11 445.744 23.2448   4
   1  -4  11 488.828 24.4864   2
  -1  -4 -11 494.930 28.5083   5
  -1  -4 -11 513.460 28.4769   4
   1   4  11 472.351 27.7072   3
   1   4  11 486.234 27.8798   5
  -1   4 -11 461.321 24.1028   2
   1   4  11 486.940 27.0626   2
   1   4  11 508.624 29.4384   4
  -1   4 -11 508.734 26.8135   5
   2  -4  11 49.9498 4.07304   5
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   2  -4  11 62.0225 4.40407   5
  -2  -4 -11 51.3106 8.82934   4
   2  -4  11 50.6522 6.88643   3
   2  -4  11 58.9072 5.03870   2
   2  -4  11 57.2926 5.82130   4
  -2   4 -11 50.8099 5.26332   4
   2   4  11 56.8042 10.0163   3
  -2   4 -11 42.1327 8.02513   5
   2   4  11 57.6232 8.70875   5
   2   4  11 58.9721 7.68583   2
  -2   4 -11 44.0695 4.65582   2
   2   4  11 50.0144 7.90879   5
   2   4  11 57.0305 10.1689   4
  -3  -4 -11 1231.68 60.6792   4
  -3  -4 -11 1239.57 61.1588   5
   3  -4  11 1213.33 55.2254   3
  -3  -4 -11 1187.59 59.9475   3
   3   4  11 1238.12 57.3953   5
  -3   4 -11 1171.64 51.2204   4
   3   4  11 1226.70 56.8580   2
  -3   4 -11 1188.85 55.8344   5
   3   4  11 1289.51 62.5023   3
   3   4  11 1224.29 62.5334   4
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   7   5 -11 26.4564 11.5795   2
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   2   5  11 774.597 39.9071   3
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   7   1 -12 104.561 18.0825   2
  -7   1  12 124.686 20.8388   4
   6  -1 -12 12.6378 10.6979   2
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  -6   1  12 2.93366 6.46293   5
  -6   1  12 1.58820 9.11403   4
   6   1 -12 11.1818 9.42792   2
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   5  -1 -12 424.044 32.3534   2
  -5  -1  12 399.984 28.1118   5
   5   1 -12 411.202 31.0872   2
  -5   1  12 426.500 32.5554   4
   4  -1 -12 208.492 11.8757   5
   4  -1 -12 198.263 19.8341   2
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   4  -1 -12 211.946 12.0353   5
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   4   1 -12 210.992 20.3808   2
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  -4   1  12 222.805 21.0872   4
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   4   1 -12 215.492 14.3120   5
  -4   1  12 209.682 20.3531   2
   4   1 -12 211.361 14.6587   5
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   3  -1 -12 8.91827 4.65902   5
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   3  -1 -12 10.9853 6.76371   2
   3   1 -12 9.94312 6.09260   5
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  -3   1  12 15.3818 6.49368   3
  -3   1  12 9.55581 6.12075   2
   3   1 -12 6.71108 6.25829   2
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   2  -1 -12 178.006 15.9842   2
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   2  -1 -12 171.002 14.0107   5
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   2   1 -12 159.235 15.3575   2
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   2   1 -12 163.243 14.5282   5
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   1  -1 -12 62.5215 9.43901   4
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   1   1 -12 62.8547 9.32720   2
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   1   1 -12 70.6026 9.27729   5
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   0   1  12 830.028 42.9149   5
   0   1  12 909.846 43.3960   2
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   0   1  12 843.862 42.9472   4
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   1   1  12 41.8565 7.29112   5
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  -1   1 -12 45.9548 6.13380   2
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   1   1  12 58.5338 8.32203   4
   1   1  12 41.8362 7.56816   3
  -2  -1 -12 21.6233 5.63181   4
   2  -1  12 26.5401 4.90325   2
   2  -1  12 26.8174 5.26268   5
   2  -1  12 17.8289 5.39773   4
   2  -1  12 29.6364 5.82378   5
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   2  -1  12 23.1920 6.34995   3
   2   1  12 24.9808 6.34684   4
   2   1  12 20.1625 5.16961   5
  -2   1 -12 20.3480 5.10365   4
   2   1  12 24.9515 7.28988   3
   2   1  12 24.6091 5.59169   5
   2   1  12 31.0852 5.69180   2
  -2   1 -12 22.9480 6.45955   5
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   3  -1  12 223.787 12.0462   2
   3  -1  12 244.623 12.1927   5
   3  -1  12 244.882 17.5084   4
   3  -1  12 245.779 12.0156   5
   3  -1  12 241.938 18.7826   3
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  -3   1 -12 232.470 15.7593   4
   3   1  12 242.847 14.4303   2
   3   1  12 259.162 15.3115   5
   3   1  12 229.413 18.9528   4
   3   1  12 218.845 16.6386   5
   3   1  12 234.941 18.9777   3
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  -4  -1 -12 323.629 22.3397   3
  -4  -1 -12 289.956 21.3808   4
   4  -1  12 314.391 23.2094   3
   4   1  12 331.591 25.0222   3
  -4   1 -12 299.565 19.8130   4
   4   1  12 316.766 16.7440   2
  -4   1 -12 316.402 22.9582   5
   4   1  12 298.747 16.3001   2
   5  -1  12 40.8210 10.4870   3
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  -5  -1 -12 51.7904 10.3508   4
   5   1  12 55.8482 12.4471   3
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  -5   1 -12 41.2140 9.45555   3
  -5   1 -12 56.0904 9.59755   4
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   6  -1  12 1.57402 8.33485   3
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   6   1  12 6.54425 8.59629   3
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   7  -2 -12 -1.6283 9.33225   2
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   7   2 -12 9.84179 10.0100   2
   6  -2 -12 26.8857 10.5771   2
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   6   2 -12 21.1755 11.4009   2
  -6   2  12 8.94831 9.45399   4
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   5  -2 -12 172.592 19.6044   2
   5   2 -12 174.960 11.1622   5
  -5   2  12 170.973 16.6219   5
   5   2 -12 175.837 20.1655   2
   5   2 -12 172.782 11.4198   5
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   4  -2 -12 39.6824 10.6041   2
   4   2 -12 50.9746 11.6725   2
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   4   2 -12 37.6197 7.48024   5
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  -4   2  12 46.4781 10.3465   3
  -4   2  12 41.3311 8.96698   5
   4   2 -12 42.3177 8.33268   5
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   3  -2 -12 217.767 19.3281   2
   3  -2 -12 205.338 14.4917   5
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  -3   2  12 213.824 19.4306   2
  -3   2  12 222.158 16.9117   5
   3   2 -12 204.659 19.0166   2
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   3   2 -12 228.850 16.9889   5
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   2  -2 -12 224.276 18.6857   2
   2  -2 -12 249.563 16.9048   5
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   2   2 -12 229.000 18.7552   2
   2   2 -12 251.539 17.7638   5
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   1  -2 -12 1092.45 53.3985   2
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   0   2  12 42.8428 7.55605   2
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   1   2  12 393.336 23.2311   3
   1   2  12 372.297 21.6584   2
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   1   2  12 363.304 22.5802   5
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   2  -2  12 -0.2532 2.23258   2
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   2  -2  12 3.60386 3.17408   5
   2   2  12 2.15039 3.55447   2
   2   2  12 7.34678 4.78967   4
  -2   2 -12 0.54578 2.73416   4
   2   2  12 -1.0497 4.07010   3
   2   2  12 2.08933 3.61816   5
   2   2  12 -0.5641 3.91953   5
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   3  -2  12 55.8877 10.1519   3
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   3   2  12 54.5095 7.47592   2
   3   2  12 58.5553 11.3787   4
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   3   2  12 53.3110 7.91565   5
   3   2  12 62.1472 8.17604   5
   3   2  12 69.1874 12.4319   3
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   4   2  12 131.386 17.0071   4
   4   2  12 125.401 8.67639   5
   4   2  12 115.361 16.3134   3
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   4   2  12 124.171 10.5093   2
   4   2  12 119.152 9.94467   2
   4   2  12 124.074 8.68761   5
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   5   2  12 23.8571 10.0583   3
   5   2  12 16.1719 3.98882   2
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   5   2  12 17.6030 4.30868   2
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   6   2  12 7.29143 8.82002   3
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   7   3 -12 25.3073 11.5424   2
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   6  -3 -12 12.8065 8.95944   2
   6   3 -12 7.26622 9.07029   2
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   5  -3 -12 104.019 16.4762   2
   5   3 -12 137.677 11.5871   5
   5   3 -12 139.946 18.3573   2
   5   3 -12 130.689 11.2208   5
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   4  -3 -12 17.5933 8.45820   2
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  -4   3  12 16.1141 8.06863   2
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   4   3 -12 6.30939 5.12397   5
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   4   3 -12 9.28840 7.84329   2
   4   3 -12 19.6254 6.57229   5
   3  -3 -12 46.1012 10.7954   2
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   3  -3 -12 41.1202 6.10164   5
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   3   3 -12 45.7575 8.58532   5
  -3   3  12 37.8080 7.92811   5
   3   3 -12 53.8255 11.3060   2
   2  -3 -12 277.900 21.5670   4
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   2  -3 -12 283.862 21.6222   2
   2  -3 -12 296.647 18.9557   5
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   2   3 -12 278.943 21.2637   2
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   2   3 -12 316.475 21.0489   5
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   1  -3 -12 146.032 14.1204   4
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   1   3 -12 144.999 13.4577   2
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   1   3 -12 169.700 14.0033   5
   0  -3  12 635.816 32.1998   2
   0  -3 -12 701.193 34.6247   5
   0  -3 -12 566.273 33.3298   2
   0  -3  12 632.042 32.1570   5
   0  -3  12 600.393 30.9676   4
   0  -3 -12 599.583 33.8122   4
   0   3  12 624.744 33.7182   5
   0   3  12 579.220 33.7298   4
   0   3  12 621.236 33.5417   2
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   1  -3  12 54.0748 6.75117   4
   1   3  12 45.2466 8.62912   5
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  -1   3 -12 55.5114 6.49655   2
   1   3  12 40.5149 8.51494   4
   1   3  12 50.4134 8.64162   3
   1   3  12 55.9085 7.64696   2
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   2  -3  12 375.143 18.2154   5
   2  -3  12 356.154 21.0469   3
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  -2  -3 -12 380.975 23.3977   4
   2  -3  12 329.760 19.1948   5
   2  -3  12 352.774 19.7619   4
   2  -3  12 356.321 18.0626   2
   2   3  12 375.027 22.7972   5
   2   3  12 358.870 21.7365   5
  -2   3 -12 346.042 19.1909   4
   2   3  12 352.228 24.0287   3
   2   3  12 373.190 21.7850   2
  -2   3 -12 384.335 22.9738   5
  -2   3 -12 353.934 17.8801   2
   2   3  12 385.944 25.5514   4
   3  -3  12 32.6712 6.56774   4
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  -3  -3 -12 46.0441 9.66820   4
   3  -3  12 32.1099 7.35544   3
   3   3  12 34.5908 7.88859   5
   3   3  12 33.0921 9.03008   3
  -3   3 -12 45.7811 9.13194   5
   3   3  12 33.7623 7.02197   2
  -3   3 -12 33.7443 5.64499   4
   3   3  12 30.0757 8.54524   4
   4  -3  12 14.9629 6.96606   3
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   4   3  12 8.91020 7.20270   4
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   4   3  12 9.01760 7.62463   3
  -4   3 -12 7.99835 3.97078   4
   4   3  12 6.79075 4.14227   5
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   5  -3  12 56.7434 10.9628   3
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   5   3  12 58.2304 13.5962   3
  -5   3 -12 54.1660 11.3394   5
  -5   3 -12 48.9606 7.96061   4
   5   3  12 57.7971 7.73287   2
   5   3  12 48.4421 8.25161   2
  -6  -3 -12 57.0468 14.4950   5
   6  -3  12 90.7488 14.2603   3
   6   3  12 70.0579 7.43905   2
   6   3  12 77.9042 7.67556   2
  -6   3 -12 81.7107 10.3751   4
   6   3  12 73.5067 16.2925   3
  -6   3 -12 73.8818 15.3269   5
   7  -4 -12 17.4985 11.4034   2
  -7   4  12 8.74006 11.5066   4
   7   4 -12 16.6723 11.0783   2
   6  -4 -12 101.572 17.2456   2
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  -6   4  12 115.169 18.2787   4
   6   4 -12 127.294 20.3472   2
   5  -4 -12 16.4678 8.93008   2
   5   4 -12 18.0836 5.91256   5
  -5   4  12 8.03853 6.29158   5
   5   4 -12 18.8444 10.9261   2
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   4  -4 -12 713.479 42.4660   2
  -4  -4  12 681.461 39.5556   5
   4   4 -12 715.066 43.0086   2
  -4   4  12 726.502 42.2756   3
   4   4 -12 716.899 37.4948   5
  -4   4  12 746.842 43.2236   4
  -4   4  12 718.920 38.2675   5
  -4   4  12 693.830 42.8330   2
   3  -4 -12 81.1688 7.11338   5
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   3  -4 -12 76.4433 12.8391   2
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   3   4 -12 73.1291 11.5360   5
   3   4 -12 73.5613 12.6616   2
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   2  -4 -12 40.7889 9.14996   4
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   2  -4 -12 46.1187 9.92741   2
   2  -4 -12 32.7481 7.17834   5
   2   4 -12 34.7233 8.46801   2
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  -2   4  12 49.8757 9.60598   4
  -2   4  12 33.1669 7.07473   5
   2   4 -12 41.7726 8.49044   5
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   1  -4 -12 33.3096 6.89834   4
   1  -4 -12 35.2209 7.86754   2
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   2   4  13 145.928 13.8675   5
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   3   7  18 16.9138 10.0086   5
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   4   7  18 41.9906 11.0499   5
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   1   5 -27 9.10030 12.8227   5
  -1   5  27 1.54503 9.80093   4
  -1   5  27 11.4105 10.3710   3
   0  -5  27 84.2396 16.7254   4
   0   5  27 61.4476 15.7343   3
   0   5 -27 79.8887 16.8732   2
   0   5  27 61.5553 16.4886   4
   0   5 -27 70.9337 17.1945   5
  -2  -6  27 18.2816 11.8269   4
   2  -6 -27 22.1449 11.5399   5
   2   6 -27 27.5005 14.0081   5
  -2   6  27 1.86326 10.5516   4
   2   6 -27 18.1764 11.0689   2
  -1  -6  27 12.8843 9.99366   4
   1  -6 -27 4.43307 9.20225   5
   1   6 -27 4.35194 10.2004   5
   1   6 -27 11.4560 9.45433   2
  -1   6  27 5.36573 10.2449   3
   0  -6  27 89.5099 15.3697   4
   0   6 -27 65.5874 17.9771   5
   0   6  27 138.222 21.9083   3
   0   6  27 114.868 24.3289   4
   0   6 -27 87.2096 15.9117   2
  -2  -7  27 6.00127 8.94903   4
  -2   7  27 12.3342 11.0736   4
   2   7 -27 -2.3464 8.56262   2
  -1  -7  27 14.9508 10.0277   4
   1  -7 -27 27.2656 13.0261   5
   1   7 -27 12.8739 12.9485   5
  -1   7  27 16.3898 11.9158   4
  -1   7  27 13.4729 13.0081   3
   1   7 -27 9.13714 9.27474   2
   0  -7  27 -0.8709 7.61227   4
   0   7 -27 3.36814 9.53710   2
   0   7  27 -2.7654 9.72327   4
   2   0 -28 16.9925 12.5883   5
   2   0 -28 9.05608 10.1360   2
  -2   0  28 17.0778 10.6515   4
  -1   0  28 -1.8840 8.49557   4
   1   0 -28 7.46453 9.36656   2
   0   0 -28 10.5229 10.3961   2
   0   0 -28 20.0296 14.5303   5
   0   0  28 27.8530 13.1072   3
   0   0  28 25.9854 12.7488   4
   2  -1 -28 74.8688 17.1587   2
  -2  -1  28 90.1812 20.2167   4
   2  -1 -28 76.9889 17.3010   5
  -2   1  28 91.2815 19.5209   4
   2   1 -28 78.2057 18.2421   2
   2   1 -28 54.2173 16.1085   5
  -1  -1  28 74.1755 16.6157   4
   1  -1 -28 32.4054 11.9340   2
   1   1 -28 35.6743 13.2444   5
   1   1 -28 48.3452 14.2430   2
  -1   1  28 40.4930 14.5387   4
   0  -1 -28 2.88635 12.7654   5
   0  -1  28 12.6934 11.2759   4
   0  -1  28 10.1647 9.98581   3
   0   1  28 0.91735 9.64144   4
   0   1 -28 -3.5197 12.3666   5
   0   1 -28 7.22845 8.29906   2
  -2  -2  28 14.0511 10.2777   4
   2  -2 -28 1.43868 10.8121   5
   2   2 -28 13.0069 11.3171   2
   1  -2 -28 28.7399 12.0078   2
  -1  -2  28 39.6561 12.4369   4
   1   2 -28 35.1186 12.0302   2
   1   2 -28 24.2705 13.9702   5
  -1   2  28 32.2494 12.7755   4
   0  -2 -28 27.1120 15.2841   5
   0  -2  28 32.6138 12.4667   4
   0  -2  28 50.3978 13.4886   3
   0   2 -28 24.4096 14.6938   5
   0   2 -28 29.8898 11.6132   2
   0   2  28 28.4527 12.3954   4
  -2  -3  28 7.37472 11.4237   4
   2  -3 -28 15.8411 10.1141   5
   2   3 -28 2.90698 11.8054   2
   2   3 -28 -1.3289 11.6532   5
  -2   3  28 3.84537 10.0759   4
   1  -3 -28 19.8101 13.6825   5
  -1  -3  28 5.24119 8.46254   4
   1  -3 -28 7.20985 8.96149   2
   1   3 -28 12.3412 10.3731   2
  -1   3  28 8.50340 10.6750   4
   1   3 -28 25.6639 14.9334   5
   0  -3  28 19.8074 12.0384   3
   0  -3 -28 7.46437 11.5719   5
   0  -3  28 16.9752 10.6142   4
   0   3  28 17.3219 11.1297   3
   0   3  28 1.75700 9.70078   4
   0   3 -28 21.1910 10.5393   2
   0   3 -28 24.0458 12.8447   5
   1  -4 -28 -1.3536 12.5390   5
  -1  -4  28 1.05877 7.81618   4
   1   4 -28 1.72893 10.0817   5
   1   4 -28 1.42276 10.6374   2
   0   0   0    0.00    0.00   0
;
_shelx_hkl_checksum              88571
_shelx_res_file
;
TITL m22316 : space group P21/n
    m22316.res
    created by SHELXL-2019/2 at 11:20:41 on 28-Jun-2023
CELL  0.71073   6.2422  17.8126  21.9938   90.000   97.345   90.000
ZERR        4   0.0004   0.0014   0.0019    0.000    0.003    0.000
LATT  1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H BR N O
UNIT 108 144 4 4 12
TEMP -183
SIZE 0.20 0.08 0.07
REM FORM rod
REM COLR colourless
L.S. 10
BOND $H
LIST 4
ACTA
CONF
REM Instructions for potential hydrogen bonds
HTAB N1 O2
HTAB O1 O3
EQIV $1 -x+3/2, y+1/2, -z+3/2
HTAB C3 Br1_$1
EQIV $2 x-1, y, z
HTAB C4 O3_$2
HTAB
REM Conformation-defining torsion angles:
RTAB tors O1 C1 C2 C3
RTAB tors C1 C2 C3 N1
RTAB tors C2 C3 N1 C4
RTAB tors O1 C1 C9 C10
RTAB tors O1 C1 C15 C16
RTAB tors O1 C1 C9' C10'
RTAB tors O1 C1 C15' C16'
FMAP 2
PLAN 20
REM EXTI    0.000133 not needed
WGHT    0.003300    2.553000
FVAR       0.35698   0.50802   1.52040   1.40212
N1    4   -0.007739    0.735800    0.724641    11.00000    0.01396    0.02542 =
         0.01089   -0.00186    0.00130   -0.00132
H1N   2    0.057090    0.687762    0.727367    11.00000   -1.20000
O1    5    0.244447    0.714203    0.568230    11.00000    0.01172    0.02291 =
         0.01501    0.00230   -0.00027   -0.00099
H1O   2    0.276905    0.681069    0.592786    11.00000   -1.50000
C1    1    0.013757    0.713312    0.553248    11.00000    0.01220    0.02349 =
         0.01183   -0.00011    0.00035   -0.00251
C2    1   -0.088075    0.702596    0.613122    11.00000    0.01506    0.01987 =
         0.01248    0.00083    0.00232   -0.00233
AFIX  23
H2A   2   -0.247256    0.706091    0.604115    11.00000   -1.20000
H2B   2   -0.051482    0.652058    0.630093    11.00000   -1.20000
AFIX   0
C3    1   -0.006290    0.761911    0.660252    11.00000    0.02056    0.02141 =
         0.01314   -0.00154    0.00390   -0.00438
AFIX  23
H3A   2    0.142919    0.776098    0.654261    11.00000   -1.20000
H3B   2   -0.097808    0.807276    0.653383    11.00000   -1.20000
AFIX   0
C4    1   -0.231349    0.727558    0.741332    11.00000    0.01206    0.02239 =
         0.01661   -0.00199    0.00238   -0.00063
AFIX  23
H4A   2   -0.313965    0.692199    0.712543    11.00000   -1.20000
H4B   2   -0.305374    0.776800    0.737427    11.00000   -1.20000
AFIX   0
C5    1   -0.227777    0.698888    0.806108    11.00000    0.01855    0.03552 =
         0.01528   -0.00032    0.00504   -0.00187
AFIX  23
H5A   2   -0.165578    0.647694    0.809116    11.00000   -1.20000
H5B   2   -0.377383    0.695961    0.816399    11.00000   -1.20000
AFIX   0
C6    1   -0.094625    0.750214    0.851670    11.00000    0.03140    0.06578 =
         0.01108   -0.00859    0.00442   -0.01325
AFIX  23
H6A   2   -0.163886    0.800210    0.851709    11.00000   -1.20000
H6B   2   -0.086857    0.728925    0.893473    11.00000   -1.20000
AFIX   0
C7    1    0.131747    0.757943    0.833702    11.00000    0.02887    0.10595 =
         0.01361   -0.00787   -0.00045   -0.02679
AFIX  23
H7A   2    0.216628    0.793139    0.862134    11.00000   -1.20000
H7B   2    0.204808    0.708516    0.837223    11.00000   -1.20000
AFIX   0
C8    1    0.123881    0.786700    0.768520    11.00000    0.02397    0.06643 =
         0.01521   -0.01220    0.00320   -0.02132
AFIX  23
H8A   2    0.060303    0.837693    0.765682    11.00000   -1.20000
H8B   2    0.272461    0.790033    0.757489    11.00000   -1.20000
AFIX   0
SAME 0.010 C9' > C14'
DFIX 31.000 0.010 C15 C16 C16 C17 C17 C18 C18 C19 C19 C20 C20 C15
DFIX 31.000 0.010 C15' C16' C16' C17' C17' C18' C18' C19' C19' C20' C20' C15'
DFIX 31.633 0.020 C15 C17 C16 C18 C17 C19 C18 C20 C19 C15 C20 C16
DFIX 31.633 0.020 C15' C17' C16' C18' C17' C19' C18' C20' C19' C15' C20' C16'
DFIX 41.000 0.010 C9 C10 C10 C11 C11 C12 C12 C13 C13 C14 C14 C9
DFIX 41.000 0.010 C9' C10' C10' C11' C11' C12' C12' C13' C13' C14' C14' C9'
DFIX 41.732 0.020 C9 C11 C10 C12 C11 C13 C12 C14 C13 C9 C14 C10
DFIX 41.732 0.020 C9' C11' C10' C12' C11' C13' C12' C14' C13' C9' C14' C10'
EADP C9 C15'
EADP C10 C16'
EADP C11 C17'
EADP C12 C18'
EADP C13 C19'
EADP C14 C20'
EADP C9' C15
EADP C10' C16
EADP C11' C17
EADP C12' C18
EADP C13' C19
EADP C14' C20
PART 1
FLAT 0.01 C1 C9 > C14
C9    1   -0.070665    0.655899    0.507393    21.00000    0.01033    0.01555 =
         0.01465   -0.00236    0.00030    0.00494
C10   1    0.070926    0.629881    0.467263    21.00000    0.01775    0.02082 =
         0.01468    0.00276    0.00708   -0.00142
AFIX  43
H10   2    0.213821    0.649190    0.470634    21.00000   -1.20000
AFIX   0
C11   1    0.004433    0.575458    0.421945    21.00000    0.01386    0.03091 =
         0.02556   -0.00680    0.00232    0.00272
AFIX  43
H11   2    0.101919    0.558842    0.394960    21.00000   -1.20000
AFIX   0
C12   1   -0.204471    0.546165    0.416878    21.00000    0.03062    0.01841 =
         0.03305   -0.00571    0.00469   -0.00475
AFIX  43
H12   2   -0.249979    0.509381    0.386694    21.00000   -1.20000
AFIX   0
C13   1   -0.345623    0.571613    0.456725    21.00000    0.01162    0.02738 =
         0.02343   -0.00443    0.00306    0.00103
AFIX  43
H13   2   -0.487721    0.551647    0.453643    21.00000   -1.20000
AFIX   0
C14   1   -0.281268    0.625926    0.501018    21.00000    0.01773    0.01483 =
         0.00935    0.00088    0.00639   -0.00389
AFIX  43
H14   2   -0.380815    0.642943    0.527248    21.00000   -1.20000
AFIX   0
C15   1   -0.038581    0.797511    0.526674    21.00000    0.01780    0.01105 =
         0.01233   -0.00140    0.00107   -0.00219
AFIX  13
H15   2    0.015215    0.833325    0.560196    21.00000   -1.20000
AFIX   0
C16   1    0.081627    0.815306    0.472791    21.00000    0.01682    0.02088 =
         0.01629    0.00195    0.00235    0.00006
AFIX  23
H16A  2    0.237713    0.805671    0.484359    21.00000   -1.20000
H16B  2    0.029602    0.781937    0.438020    21.00000   -1.20000
AFIX   0
C17   1    0.048672    0.896273    0.453109    21.00000    0.02579    0.02291 =
         0.02288    0.00567    0.00566   -0.00108
AFIX  23
H17A  2    0.114029    0.929526    0.486503    21.00000   -1.20000
H17B  2    0.123234    0.905569    0.416712    21.00000   -1.20000
AFIX   0
C18   1   -0.188039    0.915203    0.437816    21.00000    0.03067    0.01477 =
         0.01977   -0.00332   -0.00028    0.00054
AFIX  23
H18A  2   -0.203745    0.969529    0.428832    21.00000   -1.20000
H18B  2   -0.248717    0.887262    0.400652    21.00000   -1.20000
AFIX   0
C19   1   -0.312844    0.895486    0.490115    21.00000    0.01962    0.02335 =
         0.02085   -0.00270    0.00113    0.00208
AFIX  23
H19A  2   -0.468747    0.904270    0.477411    21.00000   -1.20000
H19B  2   -0.265974    0.928465    0.525560    21.00000   -1.20000
AFIX   0
C20   1   -0.277320    0.814005    0.509112    21.00000    0.01991    0.01853 =
         0.01254    0.00105    0.00264   -0.00129
AFIX  23
H20A  2   -0.335805    0.780907    0.474794    21.00000   -1.20000
H20B  2   -0.356185    0.803143    0.544407    21.00000   -1.20000
AFIX   0
PART 2
FLAT 0.01 C1 C9' > C14'
C9'   1   -0.049145    0.782629    0.520920   -21.00000    0.01780    0.01105 =
         0.01233   -0.00140    0.00107   -0.00219
C10'  1    0.101866    0.823192    0.491931   -21.00000    0.01682    0.02088 =
         0.01629    0.00195    0.00235    0.00006
AFIX  43
H10'  2    0.245495    0.804915    0.493673   -21.00000   -1.20000
AFIX   0
C11'  1    0.044675    0.890312    0.460383   -21.00000    0.02579    0.02291 =
         0.02288    0.00567    0.00566   -0.00108
AFIX  43
H11'  2    0.149052    0.916842    0.440915   -21.00000   -1.20000
AFIX   0
C12'  1   -0.165527    0.917986    0.457663   -21.00000    0.03067    0.01477 =
         0.01977   -0.00332   -0.00028    0.00054
AFIX  43
H12'  2   -0.204684    0.963546    0.436680   -21.00000   -1.20000
AFIX   0
C13'  1   -0.317863    0.878055    0.486092   -21.00000    0.01962    0.02335 =
         0.02085   -0.00270    0.00113    0.00208
AFIX  43
H13'  2   -0.461470    0.896431    0.484072   -21.00000   -1.20000
AFIX   0
C14'  1   -0.260647    0.811180    0.517536   -21.00000    0.01991    0.01853 =
         0.01254    0.00105    0.00264   -0.00129
AFIX  43
H14'  2   -0.365777    0.784779    0.536804   -21.00000   -1.20000
AFIX   0
C15'  1   -0.030186    0.640344    0.509896   -21.00000    0.01033    0.01555 =
         0.01465   -0.00236    0.00030    0.00494
AFIX  13
H15'  2    0.024398    0.595835    0.534938   -21.00000   -1.20000
AFIX   0
C16'  1   -0.269557    0.626919    0.489096   -21.00000    0.01775    0.02082 =
         0.01468    0.00276    0.00708   -0.00142
AFIX  23
H16C  2   -0.329759    0.669833    0.463868   -21.00000   -1.20000
H16D  2   -0.347887    0.623333    0.525389   -21.00000   -1.20000
AFIX   0
C17'  1   -0.302070    0.554734    0.451757   -21.00000    0.01386    0.03091 =
         0.02556   -0.00680    0.00232    0.00272
AFIX  23
H17C  2   -0.257359    0.511378    0.478574   -21.00000   -1.20000
H17D  2   -0.457395    0.548808    0.436556   -21.00000   -1.20000
AFIX   0
C18'  1   -0.175503    0.554652    0.398579   -21.00000    0.03062    0.01841 =
         0.03305   -0.00571    0.00469   -0.00475
AFIX  23
H18C  2   -0.235017    0.593147    0.368608   -21.00000   -1.20000
H18D  2   -0.190455    0.505129    0.378042   -21.00000   -1.20000
AFIX   0
C19'  1    0.062398    0.570711    0.418357   -21.00000    0.01162    0.02738 =
         0.02343   -0.00443    0.00306    0.00103
AFIX  23
H19C  2    0.127161    0.528577    0.443714   -21.00000   -1.20000
H19D  2    0.138378    0.574622    0.381633   -21.00000   -1.20000
AFIX   0
C20'  1    0.092297    0.642807    0.454713   -21.00000    0.01773    0.01483 =
         0.00935    0.00088    0.00639   -0.00389
AFIX  23
H20C  2    0.040000    0.685599    0.428151   -21.00000   -1.20000
H20D  2    0.247886    0.650653    0.468583   -21.00000   -1.20000
AFIX   0
PART 0
REM Anion
BR1   3    1.044887    0.390574    0.857167    11.00000    0.01870    0.02277 =
         0.02920    0.00522    0.00219    0.00452
O2    5    0.199738    0.608677    0.737493    11.00000    0.02843    0.04856 =
         0.03682    0.01507    0.01153    0.01980
O3    5    0.399285    0.618353    0.660540    11.00000    0.02260    0.03047 =
         0.02359    0.00809   -0.00211    0.00116
C21   1    0.359826    0.592228    0.710356    11.00000    0.01830    0.01590 =
         0.02247   -0.00233   -0.00347   -0.00120
C22   1    0.519462    0.537693    0.743505    11.00000    0.01817    0.01337 =
         0.01788   -0.00326   -0.00032   -0.00069
C23   1    0.488423    0.511120    0.801178    11.00000    0.01697    0.01505 =
         0.02269   -0.00232    0.00597    0.00035
AFIX  43
H23   2    0.359419    0.523381    0.817674    11.00000   -1.20000
AFIX   0
C24   1    0.642986    0.467084    0.834797    11.00000    0.02159    0.01706 =
         0.02039    0.00105    0.00557    0.00053
AFIX  43
H24   2    0.622186    0.449348    0.874355    11.00000   -1.20000
AFIX   0
C25   1    0.828880    0.449376    0.809555    11.00000    0.01793    0.01069 =
         0.02366   -0.00006   -0.00058    0.00194
C26   1    0.862104    0.473017    0.752028    11.00000    0.01834    0.01969 =
         0.02374   -0.00167    0.00588    0.00275
AFIX  43
H26   2    0.989445    0.459348    0.735240    11.00000   -1.20000
AFIX   0
C27   1    0.704976    0.517426    0.718945    11.00000    0.02276    0.02030 =
         0.01680   -0.00025    0.00436    0.00095
AFIX  43
H27   2    0.724997    0.534080    0.679027    11.00000   -1.20000
AFIX   0
HKLF 4
REM  m22316 : space group P21/n
REM wR2 = 0.0737, GooF = S = 1.130, Restrained GooF = 1.127 for all data
REM R1 = 0.0367 for 4634 Fo > 4sig(Fo) and 0.0482 for all 5566 data
REM 334 parameters refined using 68 restraints
END
WGHT      0.0033      2.5528
REM Instructions for potential hydrogen bonds
HTAB N1 O2
HTAB O1 O3
HTAB C3 O1
HTAB C3 Br1_$1
HTAB C4 O3_$2
REM Highest difference peak  0.329,  deepest hole -0.384,  1-sigma level  0.061
Q1    1  -0.1532  0.7963  0.5104  11.00000  0.05    0.33
Q2    1   0.1239  0.7804  0.8423  11.00000  0.05    0.31
Q3    1   1.1190  0.4062  0.8979  11.00000  0.05    0.30
Q4    1  -0.1687  0.6469  0.5012  11.00000  0.05    0.29
Q5    1   0.4323  0.5598  0.7259  11.00000  0.05    0.28
Q6    1  -0.2501  0.7084  0.7705  11.00000  0.05    0.26
Q7    1  -0.2176  0.9195  0.4796  11.00000  0.05    0.26
Q8    1  -0.0416  0.7199  0.6421  11.00000  0.05    0.26
Q9    1   0.1320  0.7205  0.8329  11.00000  0.05    0.26
Q10   1  -0.0742  0.9015  0.4574  11.00000  0.05    0.25
Q11   1   1.1681  0.4441  0.8502  11.00000  0.05    0.25
Q12   1  -0.2537  0.5443  0.4394  11.00000  0.05    0.24
Q13   1   0.1171  0.7773  0.8109  11.00000  0.05    0.24
Q14   1  -0.0956  0.5618  0.4235  11.00000  0.05    0.24
Q15   1  -0.0204  0.7480  0.6936  11.00000  0.05    0.23
Q16   1   0.5609  0.4830  0.8150  11.00000  0.05    0.23
Q17   1   0.0517  0.7602  0.7471  11.00000  0.05    0.23
Q18   1  -0.0390  0.7042  0.5816  11.00000  0.05    0.23
Q19   1   0.0452  0.8542  0.4595  11.00000  0.05    0.23
Q20   1   0.2131  0.5827  0.7185  11.00000  0.05    0.23
;
_shelx_res_checksum              92314
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 -0.0077(3) 0.73580(11) 0.72464(8) 0.0168(4) Uani d 1 . .
H H1N 0.057(4) 0.6878(14) 0.7274(11) 0.020 Uiso d 1 . .
O O1 0.2444(2) 0.71420(9) 0.56823(7) 0.0167(3) Uani d 1 . .
H H1O 0.277(4) 0.6811(15) 0.5928(12) 0.025 Uiso d 1 . .
C C1 0.0138(3) 0.71331(12) 0.55325(9) 0.0159(4) Uani d 1 . .
C C2 -0.0881(3) 0.70260(12) 0.61312(9) 0.0158(4) Uani d 1 . .
H H2A -0.247256 0.706091 0.604115 0.019 Uiso calc 1 . .
H H2B -0.051482 0.652058 0.630093 0.019 Uiso calc 1 . .
C C3 -0.0063(4) 0.76191(13) 0.66025(10) 0.0182(5) Uani d 1 . .
H H3A 0.142919 0.776098 0.654261 0.022 Uiso calc 1 . .
H H3B -0.097808 0.807276 0.653383 0.022 Uiso calc 1 . .
C C4 -0.2313(3) 0.72756(13) 0.74133(10) 0.0170(5) Uani d 1 . .
H H4A -0.313965 0.692199 0.712543 0.020 Uiso calc 1 . .
H H4B -0.305374 0.776800 0.737427 0.020 Uiso calc 1 . .
C C5 -0.2278(4) 0.69889(14) 0.80611(10) 0.0229(5) Uani d 1 . .
H H5A -0.165578 0.647694 0.809116 0.027 Uiso calc 1 . .
H H5B -0.377383 0.695961 0.816399 0.027 Uiso calc 1 . .
C C6 -0.0946(4) 0.75021(18) 0.85167(11) 0.0359(7) Uani d 1 . .
H H6A -0.163886 0.800210 0.851709 0.043 Uiso calc 1 . .
H H6B -0.086857 0.728925 0.893473 0.043 Uiso calc 1 . .
C C7 0.1317(4) 0.7579(2) 0.83370(12) 0.0497(9) Uani d 1 . .
H H7A 0.216628 0.793139 0.862134 0.060 Uiso calc 1 . .
H H7B 0.204808 0.708516 0.837223 0.060 Uiso calc 1 . .
C C8 0.1239(4) 0.78670(18) 0.76852(11) 0.0351(7) Uani d 1 . .
H H8A 0.060303 0.837693 0.765682 0.042 Uiso calc 1 . .
H H8B 0.272461 0.790033 0.757489 0.042 Uiso calc 1 . .
C C9 -0.0707(13) 0.6559(4) 0.5074(3) 0.0136(11) Uani d 0.508(5) A 1
C C10 0.0709(11) 0.6299(3) 0.4673(3) 0.0173(14) Uani d 0.508(5) A 1
H H10 0.213821 0.649190 0.470634 0.021 Uiso calc 0.508(5) A 1
C C11 0.0044(10) 0.5755(4) 0.4219(3) 0.0235(14) Uani d 0.508(5) A 1
H H11 0.101919 0.558842 0.394960 0.028 Uiso calc 0.508(5) A 1
C C12 -0.2045(12) 0.5462(5) 0.4169(4) 0.0273(17) Uani d 0.508(5) A 1
H H12 -0.249979 0.509381 0.386694 0.033 Uiso calc 0.508(5) A 1
C C13 -0.3456(12) 0.5716(3) 0.4567(3) 0.0207(13) Uani d 0.508(5) A 1
H H13 -0.487721 0.551647 0.453643 0.025 Uiso calc 0.508(5) A 1
C C14 -0.2813(14) 0.6259(4) 0.5010(3) 0.0136(12) Uani d 0.508(5) A 1
H H14 -0.380815 0.642943 0.527248 0.016 Uiso calc 0.508(5) A 1
C C15 -0.039(2) 0.7975(6) 0.5267(4) 0.0138(11) Uani d 0.508(5) A 1
H H15 0.015215 0.833325 0.560196 0.017 Uiso calc 0.508(5) A 1
C C16 0.0816(18) 0.8153(6) 0.4728(4) 0.0180(14) Uani d 0.508(5) A 1
H H16A 0.237713 0.805671 0.484359 0.022 Uiso calc 0.508(5) A 1
H H16B 0.029602 0.781937 0.438020 0.022 Uiso calc 0.508(5) A 1
C C17 0.049(2) 0.8963(7) 0.4531(5) 0.0236(9) Uani d 0.508(5) A 1
H H17A 0.114029 0.929526 0.486503 0.028 Uiso calc 0.508(5) A 1
H H17B 0.123234 0.905569 0.416712 0.028 Uiso calc 0.508(5) A 1
C C18 -0.188(2) 0.9152(6) 0.4378(4) 0.0220(15) Uani d 0.508(5) A 1
H H18A -0.203745 0.969529 0.428832 0.026 Uiso calc 0.508(5) A 1
H H18B -0.248717 0.887262 0.400652 0.026 Uiso calc 0.508(5) A 1
C C19 -0.313(2) 0.8955(8) 0.4901(6) 0.0214(18) Uani d 0.508(5) A 1
H H19A -0.468747 0.904270 0.477411 0.026 Uiso calc 0.508(5) A 1
H H19B -0.265974 0.928465 0.525560 0.026 Uiso calc 0.508(5) A 1
C C20 -0.277(2) 0.8140(7) 0.5091(6) 0.0169(11) Uani d 0.508(5) A 1
H H20A -0.335805 0.780907 0.474794 0.020 Uiso calc 0.508(5) A 1
H H20B -0.356185 0.803143 0.544407 0.020 Uiso calc 0.508(5) A 1
C C9' -0.049(2) 0.7826(6) 0.5209(3) 0.0138(11) Uani d 0.492(5) A 2
C C10' 0.1019(19) 0.8232(7) 0.4919(4) 0.0180(14) Uani d 0.492(5) A 2
H H10' 0.245495 0.804915 0.493673 0.022 Uiso calc 0.492(5) A 2
C C11' 0.045(2) 0.8903(7) 0.4604(5) 0.0236(9) Uani d 0.492(5) A 2
H H11' 0.149052 0.916842 0.440915 0.028 Uiso calc 0.492(5) A 2
C C12' -0.166(2) 0.9180(6) 0.4577(4) 0.0220(15) Uani d 0.492(5) A 2
H H12' -0.204684 0.963546 0.436680 0.026 Uiso calc 0.492(5) A 2
C C13' -0.318(2) 0.8781(8) 0.4861(6) 0.0214(18) Uani d 0.492(5) A 2
H H13' -0.461470 0.896431 0.484072 0.026 Uiso calc 0.492(5) A 2
C C14' -0.261(2) 0.8112(8) 0.5175(5) 0.0169(11) Uani d 0.492(5) A 2
H H14' -0.365777 0.784779 0.536804 0.020 Uiso calc 0.492(5) A 2
C C15' -0.0302(14) 0.6403(5) 0.5099(4) 0.0136(11) Uani d 0.492(5) A 2
H H15' 0.024398 0.595835 0.534938 0.016 Uiso calc 0.492(5) A 2
C C16' -0.2696(15) 0.6269(4) 0.4891(4) 0.0173(14) Uani d 0.492(5) A 2
H H16C -0.329759 0.669833 0.463868 0.021 Uiso calc 0.492(5) A 2
H H16D -0.347887 0.623333 0.525389 0.021 Uiso calc 0.492(5) A 2
C C17' -0.3021(13) 0.5547(4) 0.4518(3) 0.0235(14) Uani d 0.492(5) A 2
H H17C -0.257359 0.511378 0.478574 0.028 Uiso calc 0.492(5) A 2
H H17D -0.457395 0.548808 0.436556 0.028 Uiso calc 0.492(5) A 2
C C18' -0.1755(13) 0.5547(6) 0.3986(4) 0.0273(17) Uani d 0.492(5) A 2
H H18C -0.235017 0.593147 0.368608 0.033 Uiso calc 0.492(5) A 2
H H18D -0.190455 0.505129 0.378042 0.033 Uiso calc 0.492(5) A 2
C C19' 0.0624(11) 0.5707(4) 0.4184(4) 0.0207(13) Uani d 0.492(5) A 2
H H19C 0.127161 0.528577 0.443714 0.025 Uiso calc 0.492(5) A 2
H H19D 0.138378 0.574622 0.381633 0.025 Uiso calc 0.492(5) A 2
C C20' 0.0923(11) 0.6428(3) 0.4547(3) 0.0136(12) Uani d 0.492(5) A 2
H H20C 0.040000 0.685599 0.428151 0.016 Uiso calc 0.492(5) A 2
H H20D 0.247886 0.650653 0.468583 0.016 Uiso calc 0.492(5) A 2
Br Br1 1.04489(4) 0.39057(2) 0.85717(2) 0.02363(7) Uani d 1 . .
O O2 0.1997(3) 0.60868(11) 0.73749(8) 0.0373(5) Uani d 1 . .
O O3 0.3993(2) 0.61835(10) 0.66054(7) 0.0260(4) Uani d 1 . .
C C21 0.3598(3) 0.59223(12) 0.71036(11) 0.0194(5) Uani d 1 . .
C C22 0.5195(3) 0.53769(12) 0.74351(10) 0.0167(4) Uani d 1 . .
C C23 0.4884(3) 0.51112(12) 0.80118(10) 0.0179(5) Uani d 1 . .
H H23 0.359419 0.523381 0.817674 0.022 Uiso calc 1 . .
C C24 0.6430(3) 0.46708(12) 0.83480(10) 0.0194(5) Uani d 1 . .
H H24 0.622186 0.449348 0.874355 0.023 Uiso calc 1 . .
C C25 0.8289(3) 0.44938(12) 0.80955(10) 0.0177(5) Uani d 1 . .
C C26 0.8621(4) 0.47302(13) 0.75203(10) 0.0203(5) Uani d 1 . .
H H26 0.989445 0.459348 0.735240 0.024 Uiso calc 1 . .
C C27 0.7050(4) 0.51743(13) 0.71895(10) 0.0198(5) Uani d 1 . .
H H27 0.724997 0.534080 0.679027 0.024 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0140(9) 0.0254(11) 0.0109(9) -0.0013(8) 0.0013(7) -0.0019(8)
O1 0.0117(7) 0.0229(8) 0.0150(8) -0.0010(6) -0.0003(6) 0.0023(7)
C1 0.0122(10) 0.0235(12) 0.0118(10) -0.0025(9) 0.0003(8) -0.0001(9)
C2 0.0151(10) 0.0199(11) 0.0125(10) -0.0023(8) 0.0023(8) 0.0008(9)
C3 0.0206(11) 0.0214(12) 0.0131(11) -0.0044(9) 0.0039(9) -0.0015(9)
C4 0.0121(10) 0.0224(12) 0.0166(11) -0.0006(9) 0.0024(8) -0.0020(9)
C5 0.0185(11) 0.0355(14) 0.0153(11) -0.0019(10) 0.0050(9) -0.0003(10)
C6 0.0314(14) 0.066(2) 0.0111(12) -0.0133(13) 0.0044(10) -0.0086(12)
C7 0.0289(14) 0.106(3) 0.0136(13) -0.0268(16) -0.0004(11) -0.0079(15)
C8 0.0240(13) 0.066(2) 0.0152(12) -0.0213(13) 0.0032(10) -0.0122(13)
C9 0.010(3) 0.016(3) 0.0147(13) 0.005(2) 0.0003(15) -0.0024(15)
C10 0.018(2) 0.021(2) 0.015(3) -0.0014(17) 0.007(2) 0.0028(17)
C11 0.014(3) 0.031(2) 0.026(3) 0.003(2) 0.002(2) -0.0068(19)
C12 0.031(2) 0.018(2) 0.033(5) -0.0048(18) 0.005(3) -0.006(3)
C13 0.012(3) 0.027(2) 0.023(2) 0.0010(19) 0.0031(18) -0.0044(19)
C14 0.018(2) 0.015(2) 0.009(2) -0.0039(16) 0.0064(18) 0.0009(16)
C15 0.0178(16) 0.011(4) 0.0123(15) -0.002(2) 0.0011(14) -0.0014(13)
C16 0.017(2) 0.021(2) 0.016(5) 0.0001(17) 0.002(3) 0.002(3)
C17 0.0258(12) 0.0229(19) 0.023(2) -0.0011(13) 0.0057(15) 0.0057(17)
C18 0.031(3) 0.0148(14) 0.020(5) 0.0005(15) 0.000(4) -0.003(3)
C19 0.0196(12) 0.023(6) 0.0208(17) 0.002(3) 0.0011(12) -0.003(3)
C20 0.020(2) 0.0185(13) 0.013(3) -0.0013(13) 0.0026(19) 0.0011(16)
C9' 0.0178(16) 0.011(4) 0.0123(15) -0.002(2) 0.0011(14) -0.0014(13)
C10' 0.017(2) 0.021(2) 0.016(5) 0.0001(17) 0.002(3) 0.002(3)
C11' 0.0258(12) 0.0229(19) 0.023(2) -0.0011(13) 0.0057(15) 0.0057(17)
C12' 0.031(3) 0.0148(14) 0.020(5) 0.0005(15) 0.000(4) -0.003(3)
C13' 0.0196(12) 0.023(6) 0.0208(17) 0.002(3) 0.0011(12) -0.003(3)
C14' 0.020(2) 0.0185(13) 0.013(3) -0.0013(13) 0.0026(19) 0.0011(16)
C15' 0.010(3) 0.016(3) 0.0147(13) 0.005(2) 0.0003(15) -0.0024(15)
C16' 0.018(2) 0.021(2) 0.015(3) -0.0014(17) 0.007(2) 0.0028(17)
C17' 0.014(3) 0.031(2) 0.026(3) 0.003(2) 0.002(2) -0.0068(19)
C18' 0.031(2) 0.018(2) 0.033(5) -0.0048(18) 0.005(3) -0.006(3)
C19' 0.012(3) 0.027(2) 0.023(2) 0.0010(19) 0.0031(18) -0.0044(19)
C20' 0.018(2) 0.015(2) 0.009(2) -0.0039(16) 0.0064(18) 0.0009(16)
Br1 0.01870(11) 0.02277(12) 0.02920(13) 0.00452(10) 0.00219(9) 0.00522(11)
O2 0.0284(9) 0.0486(12) 0.0368(11) 0.0198(9) 0.0115(8) 0.0151(10)
O3 0.0226(8) 0.0305(10) 0.0236(9) 0.0012(7) -0.0021(7) 0.0081(8)
C21 0.0183(11) 0.0159(11) 0.0225(12) -0.0012(8) -0.0035(9) -0.0023(9)
C22 0.0182(10) 0.0134(10) 0.0179(11) -0.0007(8) -0.0003(9) -0.0033(9)
C23 0.0170(10) 0.0150(11) 0.0227(12) 0.0003(8) 0.0060(9) -0.0023(9)
C24 0.0216(11) 0.0171(11) 0.0204(12) 0.0005(9) 0.0056(9) 0.0011(9)
C25 0.0179(10) 0.0107(10) 0.0237(12) 0.0019(8) -0.0006(9) -0.0001(9)
C26 0.0183(11) 0.0197(12) 0.0237(12) 0.0027(9) 0.0059(9) -0.0017(10)
C27 0.0228(11) 0.0203(12) 0.0168(11) 0.0009(9) 0.0044(9) -0.0002(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 N1 C8 . . 110.79(18) ?
C3 N1 C4 . . 112.51(16) ?
C8 N1 C4 . . 110.80(18) ?
C3 N1 H1N . . 106.7(15) ?
C8 N1 H1N . . 108.3(14) ?
C4 N1 H1N . . 107.5(15) ?
C1 O1 H1O . . 107.7(18) ?
O1 C1 C9' . . 107.6(6) ?
O1 C1 C9 . . 115.0(3) ?
O1 C1 C2 . . 108.39(16) ?
C9' C1 C2 . . 114.0(5) ?
C9 C1 C2 . . 110.2(3) ?
O1 C1 C15' . . 103.5(3) ?
C9' C1 C15' . . 112.3(3) ?
C2 C1 C15' . . 110.3(3) ?
O1 C1 C15 . . 102.8(5) ?
C9 C1 C15 . . 110.7(3) ?
C2 C1 C15 . . 109.5(4) ?
C3 C2 C1 . . 110.85(17) ?
C3 C2 H2A . . 109.5 ?
C1 C2 H2A . . 109.5 ?
C3 C2 H2B . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 108.1 ?
N1 C3 C2 . . 112.83(18) ?
N1 C3 H3A . . 109.0 ?
C2 C3 H3A . . 109.0 ?
N1 C3 H3B . . 109.0 ?
C2 C3 H3B . . 109.0 ?
H3A C3 H3B . . 107.8 ?
N1 C4 C5 . . 111.28(17) ?
N1 C4 H4A . . 109.4 ?
C5 C4 H4A . . 109.4 ?
N1 C4 H4B . . 109.4 ?
C5 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
C4 C5 C6 . . 111.0(2) ?
C4 C5 H5A . . 109.4 ?
C6 C5 H5A . . 109.4 ?
C4 C5 H5B . . 109.4 ?
C6 C5 H5B . . 109.4 ?
H5A C5 H5B . . 108.0 ?
C7 C6 C5 . . 109.3(2) ?
C7 C6 H6A . . 109.8 ?
C5 C6 H6A . . 109.8 ?
C7 C6 H6B . . 109.8 ?
C5 C6 H6B . . 109.8 ?
H6A C6 H6B . . 108.3 ?
C8 C7 C6 . . 110.9(2) ?
C8 C7 H7A . . 109.5 ?
C6 C7 H7A . . 109.5 ?
C8 C7 H7B . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.0 ?
N1 C8 C7 . . 110.8(2) ?
N1 C8 H8A . . 109.5 ?
C7 C8 H8A . . 109.5 ?
N1 C8 H8B . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C14 . . 117.8(6) ?
C10 C9 C1 . . 117.2(6) ?
C14 C9 C1 . . 125.0(5) ?
C9 C10 C11 . . 121.2(5) ?
C9 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
C12 C11 C10 . . 120.0(5) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C13 C12 C11 . . 119.1(6) ?
C13 C12 H12 . . 120.4 ?
C11 C12 H12 . . 120.4 ?
C14 C13 C12 . . 121.0(6) ?
C14 C13 H13 . . 119.5 ?
C12 C13 H13 . . 119.5 ?
C13 C14 C9 . . 120.9(6) ?
C13 C14 H14 . . 119.5 ?
C9 C14 H14 . . 119.5 ?
C16 C15 C20 . . 109.2(6) ?
C16 C15 C1 . . 112.1(8) ?
C20 C15 C1 . . 114.5(9) ?
C16 C15 H15 . . 106.9 ?
C20 C15 H15 . . 106.9 ?
C1 C15 H15 . . 106.9 ?
C17 C16 C15 . . 111.1(7) ?
C17 C16 H16A . . 109.4 ?
C15 C16 H16A . . 109.4 ?
C17 C16 H16B . . 109.4 ?
C15 C16 H16B . . 109.4 ?
H16A C16 H16B . . 108.0 ?
C18 C17 C16 . . 111.7(7) ?
C18 C17 H17A . . 109.3 ?
C16 C17 H17A . . 109.3 ?
C18 C17 H17B . . 109.3 ?
C16 C17 H17B . . 109.3 ?
H17A C17 H17B . . 107.9 ?
C19 C18 C17 . . 111.3(7) ?
C19 C18 H18A . . 109.4 ?
C17 C18 H18A . . 109.4 ?
C19 C18 H18B . . 109.4 ?
C17 C18 H18B . . 109.4 ?
H18A C18 H18B . . 108.0 ?
C18 C19 C20 . . 111.1(7) ?
C18 C19 H19A . . 109.4 ?
C20 C19 H19A . . 109.4 ?
C18 C19 H19B . . 109.4 ?
C20 C19 H19B . . 109.4 ?
H19A C19 H19B . . 108.0 ?
C19 C20 C15 . . 111.0(7) ?
C19 C20 H20A . . 109.4 ?
C15 C20 H20A . . 109.4 ?
C19 C20 H20B . . 109.4 ?
C15 C20 H20B . . 109.4 ?
H20A C20 H20B . . 108.0 ?
C10' C9' C14' . . 118.0(7) ?
C10' C9' C1 . . 120.3(11) ?
C14' C9' C1 . . 121.7(10) ?
C9' C10' C11' . . 121.3(7) ?
C9' C10' H10' . . 119.4 ?
C11' C10' H10' . . 119.4 ?
C12' C11' C10' . . 120.0(7) ?
C12' C11' H11' . . 120.0 ?
C10' C11' H11' . . 120.0 ?
C11' C12' C13' . . 119.4(7) ?
C11' C12' H12' . . 120.3 ?
C13' C12' H12' . . 120.3 ?
C12' C13' C14' . . 120.6(8) ?
C12' C13' H13' . . 119.7 ?
C14' C13' H13' . . 119.7 ?
C13' C14' C9' . . 120.8(8) ?
C13' C14' H14' . . 119.6 ?
C9' C14' H14' . . 119.6 ?
C20' C15' C16' . . 109.9(6) ?
C20' C15' C1 . . 112.6(6) ?
C16' C15' C1 . . 112.9(5) ?
C20' C15' H15' . . 107.0 ?
C16' C15' H15' . . 107.0 ?
C1 C15' H15' . . 107.0 ?
C15' C16' C17' . . 110.6(6) ?
C15' C16' H16C . . 109.5 ?
C17' C16' H16C . . 109.5 ?
C15' C16' H16D . . 109.5 ?
C17' C16' H16D . . 109.5 ?
H16C C16' H16D . . 108.1 ?
C18' C17' C16' . . 112.0(6) ?
C18' C17' H17C . . 109.2 ?
C16' C17' H17C . . 109.2 ?
C18' C17' H17D . . 109.2 ?
C16' C17' H17D . . 109.2 ?
H17C C17' H17D . . 107.9 ?
C17' C18' C19' . . 111.8(6) ?
C17' C18' H18C . . 109.3 ?
C19' C18' H18C . . 109.3 ?
C17' C18' H18D . . 109.3 ?
C19' C18' H18D . . 109.3 ?
H18C C18' H18D . . 107.9 ?
C20' C19' C18' . . 111.2(6) ?
C20' C19' H19C . . 109.4 ?
C18' C19' H19C . . 109.4 ?
C20' C19' H19D . . 109.4 ?
C18' C19' H19D . . 109.4 ?
H19C C19' H19D . . 108.0 ?
C19' C20' C15' . . 111.0(5) ?
C19' C20' H20C . . 109.4 ?
C15' C20' H20C . . 109.4 ?
C19' C20' H20D . . 109.4 ?
C15' C20' H20D . . 109.4 ?
H20C C20' H20D . . 108.0 ?
O3 C21 O2 . . 126.0(2) ?
O3 C21 C22 . . 118.2(2) ?
O2 C21 C22 . . 115.7(2) ?
C27 C22 C23 . . 119.2(2) ?
C27 C22 C21 . . 120.8(2) ?
C23 C22 C21 . . 119.9(2) ?
C24 C23 C22 . . 120.8(2) ?
C24 C23 H23 . . 119.6 ?
C22 C23 H23 . . 119.6 ?
C23 C24 C25 . . 118.6(2) ?
C23 C24 H24 . . 120.7 ?
C25 C24 H24 . . 120.7 ?
C26 C25 C24 . . 122.1(2) ?
C26 C25 Br1 . . 119.58(17) ?
C24 C25 Br1 . . 118.28(17) ?
C25 C26 C27 . . 118.5(2) ?
C25 C26 H26 . . 120.8 ?
C27 C26 H26 . . 120.8 ?
C22 C27 C26 . . 120.8(2) ?
C22 C27 H27 . . 119.6 ?
C26 C27 H27 . . 119.6 ?
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
N1 C3 . 1.492(3) ?
N1 C8 . 1.492(3) ?
N1 C4 . 1.495(3) ?
N1 H1N . 0.95(2) ?
O1 C1 . 1.436(2) ?
O1 H1O . 0.81(3) ?
C1 C9' . 1.454(13) ?
C1 C9 . 1.485(10) ?
C1 C2 . 1.546(3) ?
C1 C15' . 1.615(11) ?
C1 C15 . 1.628(13) ?
C2 C3 . 1.522(3) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.511(3) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.522(3) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C7 . 1.521(4) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.517(4) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.405(7) ?
C9 C14 . 1.409(7) ?
C10 C11 . 1.414(6) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.396(7) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.395(7) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.395(6) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.515(8) ?
C15 C20 . 1.520(8) ?
C15 H15 . 1.0000 ?
C16 C17 . 1.512(8) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 C18 . 1.511(8) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.511(8) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 C20 . 1.519(8) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C9' C10' . 1.404(7) ?
C9' C14' . 1.408(7) ?
C10' C11' . 1.405(7) ?
C10' H10' . 0.9500 ?
C11' C12' . 1.396(7) ?
C11' H11' . 0.9500 ?
C12' C13' . 1.398(7) ?
C12' H12' . 0.9500 ?
C13' C14' . 1.401(7) ?
C13' H13' . 0.9500 ?
C14' H14' . 0.9500 ?
C15' C20' . 1.516(7) ?
C15' C16' . 1.525(8) ?
C15' H15' . 1.0000 ?
C16' C17' . 1.525(7) ?
C16' H16C . 0.9900 ?
C16' H16D . 0.9900 ?
C17' C18' . 1.493(7) ?
C17' H17C . 0.9900 ?
C17' H17D . 0.9900 ?
C18' C19' . 1.520(7) ?
C18' H18C . 0.9900 ?
C18' H18D . 0.9900 ?
C19' C20' . 1.512(7) ?
C19' H19C . 0.9900 ?
C19' H19D . 0.9900 ?
C20' H20C . 0.9900 ?
C20' H20D . 0.9900 ?
Br1 C25 . 1.911(2) ?
O2 C21 . 1.262(3) ?
O3 C21 . 1.244(3) ?
C21 C22 . 1.511(3) ?
C22 C27 . 1.387(3) ?
C22 C23 . 1.390(3) ?
C23 C24 . 1.382(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.385(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.374(3) ?
C26 C27 . 1.391(3) ?
C26 H26 . 0.9500 ?
C27 H27 . 0.9500 ?
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
N1 H1N O2 . 0.95(2) 1.67(3) 2.606(3) 172(2) yes
O1 H1O O3 . 0.81(3) 1.94(3) 2.733(2) 167(3) yes
C3 H3A Br1 2_656 0.99 2.85 3.739(2) 149 yes
C4 H4A O3 1_455 0.99 2.39 3.348(3) 162 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 C2 C3 . . . . 54.4(2) ?
C9' C1 C2 C3 . . . . -65.4(5) ?
C9 C1 C2 C3 . . . . -179.0(2) ?
C15' C1 C2 C3 . . . . 167.1(3) ?
C15 C1 C2 C3 . . . . -57.0(5) ?
C8 N1 C3 C2 . . . . 165.40(19) ?
C4 N1 C3 C2 . . . . -70.0(2) ?
C1 C2 C3 N1 . . . . -152.27(17) ?
C3 N1 C4 C5 . . . . 178.32(18) ?
C8 N1 C4 C5 . . . . -57.0(3) ?
N1 C4 C5 C6 . . . . 56.8(3) ?
C4 C5 C6 C7 . . . . -56.1(3) ?
C5 C6 C7 C8 . . . . 56.5(4) ?
C3 N1 C8 C7 . . . . -177.1(2) ?
C4 N1 C8 C7 . . . . 57.3(3) ?
C6 C7 C8 N1 . . . . -57.7(4) ?
O1 C1 C9 C10 . . . . -23.8(2) ?
C2 C1 C9 C10 . . . . -146.6(2) ?
C15 C1 C9 C10 . . . . 92.1(6) ?
O1 C1 C9 C14 . . . . 156.4(3) ?
C2 C1 C9 C14 . . . . 33.6(3) ?
C15 C1 C9 C14 . . . . -87.7(6) ?
C14 C9 C10 C11 . . . . 0.0(3) ?
C1 C9 C10 C11 . . . . -179.7(2) ?
C9 C10 C11 C12 . . . . -0.6(5) ?
C10 C11 C12 C13 . . . . 0.4(7) ?
C11 C12 C13 C14 . . . . 0.4(7) ?
C12 C13 C14 C9 . . . . -0.9(7) ?
C10 C9 C14 C13 . . . . 0.7(5) ?
C1 C9 C14 C13 . . . . -179.5(3) ?
O1 C1 C15 C16 . . . . 57.2(6) ?
C9 C1 C15 C16 . . . . -66.0(7) ?
C2 C1 C15 C16 . . . . 172.3(5) ?
O1 C1 C15 C20 . . . . -177.7(5) ?
C9 C1 C15 C20 . . . . 59.1(8) ?
C2 C1 C15 C20 . . . . -62.6(6) ?
C20 C15 C16 C17 . . . . 57.9(9) ?
C1 C15 C16 C17 . . . . -174.1(7) ?
C15 C16 C17 C18 . . . . -56.3(9) ?
C16 C17 C18 C19 . . . . 53.9(9) ?
C17 C18 C19 C20 . . . . -54.1(9) ?
C18 C19 C20 C15 . . . . 56.9(9) ?
C16 C15 C20 C19 . . . . -58.3(8) ?
C1 C15 C20 C19 . . . . 175.0(6) ?
O1 C1 C9' C10' . . . . 21.4(4) ?
C2 C1 C9' C10' . . . . 141.6(4) ?
C15' C1 C9' C10' . . . . -92.0(5) ?
O1 C1 C9' C14' . . . . -158.7(5) ?
C2 C1 C9' C14' . . . . -38.4(5) ?
C15' C1 C9' C14' . . . . 88.0(6) ?
C14' C9' C10' C11' . . . . 0.0(4) ?
C1 C9' C10' C11' . . . . 180.0(3) ?
C9' C10' C11' C12' . . . . 0.3(6) ?
C10' C11' C12' C13' . . . . -0.5(8) ?
C11' C12' C13' C14' . . . . 0.5(8) ?
C12' C13' C14' C9' . . . . -0.3(8) ?
C10' C9' C14' C13' . . . . 0.0(6) ?
C1 C9' C14' C13' . . . . -179.9(4) ?
O1 C1 C15' C20' . . . . -56.1(5) ?
C9' C1 C15' C20' . . . . 59.8(8) ?
C2 C1 C15' C20' . . . . -171.9(4) ?
O1 C1 C15' C16' . . . . 178.7(4) ?
C9' C1 C15' C16' . . . . -65.4(8) ?
C2 C1 C15' C16' . . . . 63.0(6) ?
C20' C15' C16' C17' . . . . 56.9(8) ?
C1 C15' C16' C17' . . . . -176.4(5) ?
C15' C16' C17' C18' . . . . -55.4(9) ?
C16' C17' C18' C19' . . . . 53.7(9) ?
C17' C18' C19' C20' . . . . -54.1(9) ?
C18' C19' C20' C15' . . . . 56.5(8) ?
C16' C15' C20' C19' . . . . -58.1(8) ?
C1 C15' C20' C19' . . . . 175.1(5) ?
O3 C21 C22 C27 . . . . 0.0(3) ?
O2 C21 C22 C27 . . . . -177.9(2) ?
O3 C21 C22 C23 . . . . 175.7(2) ?
O2 C21 C22 C23 . . . . -2.2(3) ?
C27 C22 C23 C24 . . . . 2.1(3) ?
C21 C22 C23 C24 . . . . -173.6(2) ?
C22 C23 C24 C25 . . . . -0.6(3) ?
C23 C24 C25 C26 . . . . -1.2(3) ?
C23 C24 C25 Br1 . . . . 178.47(16) ?
C24 C25 C26 C27 . . . . 1.3(3) ?
Br1 C25 C26 C27 . . . . -178.31(17) ?
C23 C22 C27 C26 . . . . -2.0(3) ?
C21 C22 C27 C26 . . . . 173.8(2) ?
C25 C26 C27 C22 . . . . 0.3(3) ?

_cod_database_fobs_code 2022818