#------------------------------------------------------------------------------
#$Date: 2021-08-25 05:10:51 +0300 (Wed, 25 Aug 2021) $
#$Revision: 268201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243905.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_2243905
loop_
_publ_author_name
'Xu, Xiaowen'
'Hoogenboom, Richard'
'Van Hecke, Kristof'
_publ_section_title
;
 Crystal structures of three
 <i>N</i>-(pyridine-2-carbonyl)pyridine-2-carboxamides as potential
 ligands for supramolecular chemistry
;
_journal_coeditor_code           VM2252
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021008562
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C12 H8 F N3 O2'
_chemical_formula_moiety         'C12 H8 F N3 O2'
_chemical_formula_sum            'C12 H8 F N3 O2'
_chemical_formula_weight         245.21
_chemical_name_systematic
;
<i>N</i>-(3-Fluoropyridine-2-carbonyl)pyridine-2-carboxamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6058(10)
_cell_length_b                   12.9096(7)
_cell_length_c                   4.9153(3)
_cell_measurement_reflns_used    2360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.7920
_cell_measurement_theta_min      3.3840
_cell_volume                     1053.71(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5774
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.858
_diffrn_reflns_theta_min         5.328
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.278
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 450 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1798
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+0.4172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                1567
_reflns_number_total             1798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2252sup1.cif
_cod_data_source_block           2
_cod_database_code               2243905
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
   0   0  -6 370.401 164.699   3
   0   0  -5-27.1546 233.713   8
   0   0  -5 20.0721 211.724   3
   0   0  -4 1572.04 379.891   8
   0   0  -4 1336.50 311.451  10
   0   0  -4 2490.96 642.307   1
   0   0  -4 1952.84 362.724   3
   0   0  -4 1926.62 401.584  11
   0   0  -3-11.2338 278.964   1
   0   0  -2 6876.17 589.678   7
   0   0  -2 7108.02 715.337   1
   0   0  -1-12.9405 113.976   7
   0  -1  -6-183.688 168.877   3
   0   1  -6 10.5335 126.888   3
   0  -1  -5 2012.55 410.820   3
   0   1  -5 1703.67 374.891   3
   0   1  -5 926.424 290.286   8
   0  -1  -5 1617.68 400.009   8
   0   1  -4-761.598 284.200   8
   0  -1  -4 957.592 275.782   8
   0   1  -4 29.9570 198.258   3
   0  -1  -4 42.1499 70.0458  10
   0  -1  -4-51.4985 235.628  11
   0  -1  -4 677.962 387.288   1
   0  -1  -4 116.242 150.664   3
   0   1  -4 355.021 221.578   1
   0   1  -4 128.846 220.977  11
   0  -1  -3 19912.1 1525.54   1
   0   1  -3 22013.6 1591.60   1
   0   1  -2 151.018 177.403   7
   0   1  -2 206.724 239.467   1
   0  -1  -2 552.459 284.520   1
   0   1  -1 76917.7 1313.05   7
   0  -1  -1 73049.5 903.143  13
   0   1   0 446.415 77.1367   6
   0  -1   0 406.349 101.299  13
   0  -1   1 70618.9 852.037  13
   0   2  -6 1551.30 244.852   3
   0  -2  -6 1418.74 226.049   3
   0   2  -5 106.441 223.232   3
   0  -2  -5 21.2870 220.662   3
   0  -2  -5-55.2155 198.075   8
   0  -2  -4 4681.36 832.976   1
   0   2  -4 6136.55 624.698   3
   0  -2  -4 4161.17 518.867  11
   0  -2  -4 4079.55 578.411  10
   0   2  -4 5594.13 1005.88   1
   0   2  -4 4865.34 659.430   8
   0  -2  -4 5689.61 675.001   8
   0  -2  -4 6621.99 653.718   3
   0   2  -3 43.6876 251.071   1
   0  -2  -3 96.3021 249.703   1
   0   2  -2 97384.8 2533.27   1
   0  -2  -2 95139.6 2632.04   1
   0   2  -1 125.279 179.688  12
   0  -2  -1 128.154 126.828  13
   0  -2   0 10647.4 510.905  13
   0   2   0 11955.2 460.274   6
   0  -2   1 131.788 128.662  13
   0   2   1 139.126 169.870   6
   0  -3  -6-54.3369 122.696   3
   0   3  -6 167.895 118.858   3
   0  -3  -5 2443.89 415.101   3
   0  -3  -5 2557.30 467.606   8
   0   3  -5 2301.04 398.832   3
   0   3  -4 192.785 183.505   8
   0   3  -4-223.828 208.932   1
   0  -3  -4 120.879 290.009   1
   0   3  -4-58.3273 177.548   3
   0  -3  -4 188.992 220.907  10
   0  -3  -4 125.482 225.760   8
   0  -3  -4-112.862 220.782  11
   0   3  -3 722.720 308.400   1
   0  -3  -3 78.0580 249.725   1
   0   3  -2 106.740 109.095   2
   0  -3  -2 321.016 133.096  13
   0   3  -2 385.924 247.759   1
   0   3  -2 134.355 178.461   7
   0  -3  -2 599.958 281.149   1
   0  -3  -1 965490. 5894.33  13
   0   3  -1 973188. 5598.50   1
   0  -3   0 452.500 224.939  13
   0   3   0 684.177 199.401   6
   0  -3   1 993134. 5818.75  13
   0   3   1 980610. 5567.61   6
   0   3   2 189.523 201.185   6
   0  -3   2 245.273 102.212  13
   0   3   2 209.791 133.503   2
   0   4  -5-407.425 278.598   3
   0  -4  -5-316.086 303.528  10
   0  -4  -5-323.185 255.532   3
   0  -4  -5 85.6616 213.845   8
   0   4  -4 1781.35 365.268   3
   0  -4  -4 1286.46 324.290  10
   0  -4  -4 930.134 316.931   8
   0  -4  -3 178.917 167.591   1
   0   4  -3 74.7664 213.364   1
   0   4  -2 82895.2 2199.12   2
   0   4  -2 99781.6 2620.74   7
   0   4  -2 105761. 2698.37   1
   0  -4  -2 90803.0 2144.75  13
   0  -4  -2 107142. 2822.35   1
   0  -4  -1 890.607 205.570   1
   0   4  -1 989.514 252.263  12
   0   4  -1 874.260 205.051   1
   0  -4  -1 589.100 264.175  13
   0  -4   0 10098.1 745.968  13
   0   4   0 11140.9 665.615   6
   0  -4   1 902.876 276.378  13
   0   4   1 1049.92 250.784   6
   0   4   2 86480.7 2222.70   2
   0  -4   2 88245.7 2018.78  13
   0  -5  -5 1265.59 351.190  10
   0   5  -5 1292.37 318.973   3
   0  -5  -5 1050.69 315.147   3
   0  -5  -5 1296.75 331.475   8
   0  -5  -4-46.5659 276.221  10
   0  -5  -4-226.032 257.275   8
   0   5  -4-63.9409 209.275   3
   0  -5  -3 5272.47 812.160   1
   0   5  -3 3529.10 689.361   1
   0   5  -2 120.262 205.791   2
   0  -5  -2 56.8400 174.469  13
   0   5  -2 405.939 259.076   1
   0  -5  -2 382.415 220.969   1
   0   5  -2 0.78121 260.057   7
   0   5  -1 64181.4 1307.24   1
   0   5  -1 67156.5 1736.70  12
   0   5   0 42.0973 173.163   6
   0  -5   0 63.9224 248.243  13
   0  -5   1 73559.8 2133.48  13
   0   5   1 85150.4 1991.93   6
   0  -5   2 101.914 131.016  13
   0   5   2 326.389 150.441   2
   0   5   2 18.7561 195.666   6
   0  -6  -5 163.226 174.972   3
   0   6  -5-372.439 236.776   3
   0  -6  -5-188.955 252.457  10
   0  -6  -5-55.9980 198.805   8
   0  -6  -4 8191.99 819.888  10
   0  -6  -4 7856.22 795.876   8
   0   6  -4 7878.67 709.439   3
   0   6  -3-17.9657 146.639   3
   0  -6  -3 34.8988 114.231  10
   0   6  -2 154081. 3948.43   7
   0  -6  -2 154378. 3628.31  13
   0  -6  -1 303.888 296.033  13
   0   6  -1 476.604 231.756  12
   0  -6   0 61180.5 2201.34  13
   0   6   0 61499.1 1938.41   6
   0   6   1 50.4066 184.999   6
   0  -6   1 276.830 251.247  13
   0   6   2 142389. 3694.43   2
   0  -6   2 143336. 3352.43  13
   0  -7  -5 4477.73 514.401   8
   0  -7  -5 4239.09 460.737   3
   0   7  -5 4572.93 467.878   3
   0  -7  -5 5057.64 547.599  10
   0  -7  -4 60.9709 192.006   8
   0  -7  -4 47.4156 237.144  10
   0   7  -4-4.76598 227.432   3
   0  -7  -3 31089.2 1518.10  10
   0   7  -3 31623.4 1403.01   3
   0  -7  -2-795.223 364.069  13
   0   7  -2-343.036 330.954   7
   0   7  -2 460.288 319.295   2
   0   7  -1 9564.56 1107.20   2
   0  -7  -1 10529.3 1072.63  13
   0   7   0 106.838 199.436   6
   0  -7   0 34.3900 281.572  13
   0   7   1 10363.6 1142.84   2
   0  -7   1 11765.6 1111.95  13
   0   7   1 11040.1 934.517   6
   0  -7   2-263.324 230.376  13
   0   7   2-491.507 268.265   2
   0   8  -5-269.908 209.727   3
   0  -8  -5 320.451 189.910  10
   0  -8  -5 27.4738 138.167   8
   0  -8  -5-11.2649 156.058   3
   0  -8  -4 4897.94 629.506  10
   0   8  -4 4605.08 549.378   3
   0  -8  -4 4771.54 609.104   8
   0  -8  -3 1.37663 238.479  10
   0   8  -3 34.0558 198.710   3
   0  -8  -2 5934.07 910.666  13
   0   8  -2 4032.16 866.464   7
   0   8  -2 5436.26 574.212   3
   0   8  -2 3921.20 797.387   2
   0  -8  -1 24.3668 259.265  13
   0   8  -1 350.049 380.484   2
   0  -8   0 109134. 3632.14  13
   0   8   0 106562. 3289.68   6
   0   8   0 111909. 3989.77   2
   0  -8   1 165.677 239.838  13
   0   8   1 674.475 378.881   2
   0  -8   2 5656.28 825.553  13
   0   8   2 5190.55 852.308   2
   0  -9  -5 684.387 193.005  10
   0  -9  -5 322.422 134.951   3
   0  -9  -5 449.175 160.468   8
   0   9  -5 540.376 165.050   3
   0  -9  -4-207.317 217.097  10
   0   9  -4-102.442 243.794   3
   0  -9  -4-19.2627 200.921   8
   0   9  -3 7590.62 728.387   3
   0  -9  -3 9268.54 893.058  10
   0   9  -2-430.104 233.592   3
   0  -9  -2 11.3858 244.895  10
   0   9  -1 20807.9 1926.19   2
   0   9  -1 17864.5 1018.63   3
   0  -9  -1 20323.2 1776.31  13
   0  -9   0 248.243 358.994  13
   0   9   0 312.108 401.625   2
   0  -9   1 20806.1 1770.44  13
   0   9   1 21380.5 1964.83   2
   0   9   1 16824.7 1467.03   6
   0   9   2 297.622 354.099   2
   0 -10  -4 1068.69 305.016   8
   0  10  -4 1116.13 274.770   3
   0 -10  -4 1691.65 371.004  10
   0  10  -3-25.9883 212.764   3
   0 -10  -3 153.030 271.886  10
   0  10  -2 12872.8 940.877   3
   0 -10  -2 14310.0 1127.22  10
   0 -10  -1-630.200 475.186  13
   0  10  -1 318.621 238.998   4
   0  10  -1-594.484 407.004   2
   0  10   0 26100.8 2335.70   2
   0 -10   0 26094.0 2116.32  13
   0  10   0 24706.8 1364.45   4
   0 -10   1 928.183 444.152  13
   0  10   1 259.598 219.775   4
   0  10   2 9926.82 805.587   4
   0 -11  -4 288.101 205.435  10
   0 -11  -4 68.3708 154.844   8
   0  11  -3 10927.7 821.053   3
   0 -11  -3 12047.1 948.966  10
   0  11  -2 535.942 186.751   4
   0 -11  -2 87.9149 287.096  10
   0  11  -1 28187.6 1484.62   4
   0  11   0 63.7031 301.462   2
   0  11   0 24.6945 223.221   4
   0  11   1 29615.4 1513.62   4
   0  11   2-216.149 165.938   4
   0 -12  -4 1912.69 283.893   8
   0 -12  -4 2004.05 286.127  10
   0 -12  -3-104.783 246.781  10
   0  12  -2 11121.1 805.982   4
   0 -12  -2 12829.2 1014.00  10
   0  12  -1-20.8888 194.843   4
   0  12   0 272.094 213.272   4
   0  12   1-36.0311 212.930   4
   0  12   2 11503.9 812.352   4
   0 -13  -3 1119.96 268.065  10
   0 -13  -2 5.73582 213.473  10
   0  13  -2-122.252 122.833   4
   0 -13  -1 11407.6 934.794  10
   0  13  -1 12880.0 924.587   4
   0  13   0 96.5397 203.123   4
   0  13   1 13723.1 969.621   4
   0  13   2-67.5989 159.760   4
   0 -14  -3-12.7421 97.4931   8
   0 -14  -2 3523.26 447.971  10
   0  14  -1 211.373 195.354   4
   0 -14  -1-138.047 205.604  10
   0  14   0 16810.7 996.967   4
   0  14   1 122.450 175.156   4
   0  14   2 3185.78 314.749   4
   0  15  -1 432.579 174.265   4
   0  15   0 95.9913 155.600   4
   0  15   1 483.195 177.532   4
   0  16   0 5121.91 356.732   4
  -1   0  -6 71.6396 136.698   3
   1   0  -6-64.3887 125.760   3
  -1   0  -5 4.35762 203.255   8
  -1   0  -5-67.7668 231.718   3
   1   0  -5-802.064 287.035   8
   1   0  -5-166.799 260.807   3
  -1   0  -4 658.251 275.083   8
   1   0  -4 186.475 221.508   3
   1   0  -4-128.880 255.693   1
  -1   0  -4-2.17814 210.607   3
   1   0  -4 194.985 231.960  11
   1   0  -4 535.860 251.699   8
  -1   0  -3-13.8727 295.264   1
   1   0  -3 65.2204 236.678   1
   1   0  -2 70.8230 218.579   1
  -1   0  -2-339.155 182.034   7
   1   0  -2 41.0483 198.666   7
   1   0  -1 264.761 68.0532   2
   1   0  -1 207.524 145.909   7
  -1   0  -1 292.033 95.9638   7
   1   0   1 205.976 59.0203   2
   1   1  -6 382.059 162.510   3
   1  -1  -6 410.781 165.144   3
  -1  -1  -6 568.526 155.050   3
  -1   1  -6 380.391 156.285   3
   1  -1  -5 421.098 191.152   8
   1   1  -5 17.8523 257.936   3
   1  -1  -5-181.738 278.739   3
  -1  -1  -5 134.382 244.002   3
  -1  -1  -5 352.394 257.420   8
  -1   1  -5 254.219 236.124   3
  -1   1  -5 234.275 235.133   8
  -1   1  -4 1671.22 344.794   3
   1   1  -4 1679.54 597.448   1
  -1  -1  -4 2042.74 421.044   8
  -1  -1  -4 2179.46 381.533   3
  -1  -1  -4 1634.89 376.082  10
  -1  -1  -4 2163.35 380.848  11
  -1  -1  -4 2905.81 691.969   1
   1  -1  -4 2233.63 635.277   1
  -1   1  -4 419.135 403.392   1
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   2  -6   0 7318.01 790.674  13
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   2   6   1 41053.9 1969.71   2
   2   6   1 39423.4 1646.78   6
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   2  -6   2 57140.8 2144.50  13
   2   6   2 64045.9 2319.42   6
   2   6   2 55810.5 2251.08   2
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   2  -7  -3 5351.80 666.704  10
   2   7  -2 17504.5 1543.17   7
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   2  -7  -2 17818.8 1415.14  13
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   2   7  -2 17094.4 1417.19   2
   2   7  -1 5390.77 761.753   6
   2  -7  -1 5838.21 813.040  13
   2   7  -1 5256.18 811.403   2
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   2   7   0 16183.5 1149.00   6
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   2  13   1 765.193 285.899   4
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   2  13   2 1015.76 229.933   4
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   2 -14  -3 405.029 143.857   8
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   2  14   1 913.173 246.107   4
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   2 -15  -2 495.743 132.673  10
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   2  16   0-119.404 115.457   4
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   3   0  -6 58.2222 101.549   3
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   3   0  -5-321.708 248.716   3
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   3   0  -4 507.272 235.618   3
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   3   0  -4 155.608 257.522  11
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   3   0  -2 91.0492 260.335   7
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   3   0  -1 898.057 196.426   2
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   3   1  -4 1132.57 324.951  11
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   3   1  -4 474.980 407.854   1
   3   1  -4 1705.12 370.884   3
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   3   1  -3 10911.4 1183.88   7
   3   1  -3 13564.9 1253.15   1
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   3   1  -2 9509.29 831.457   7
   3   1  -2 9841.45 829.858   1
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   3   1   0 115528. 1632.43   7
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   3   1   1 42123.0 1103.41   2
   3   1   2 7521.68 454.419   2
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   3   2  -6 2.02837 87.7950   3
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   3   2  -4 3288.22 800.694   1
   3   2  -4 3051.03 457.325   3
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   3   2  -2 5172.94 635.639   7
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   3   2   1 44905.5 1304.81   2
   3   2   2 4974.54 424.428   2
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   3   3  -5 912.755 304.758   3
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   3   3   0 32663.0 1081.11   6
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   3  -3   0 33612.0 1195.95  13
   3   3   1 5802.14 555.005   2
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   3   3   1 6005.11 615.631   6
   3   3   2 18068.7 934.069   2
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   3   3   3 3174.37 647.438   6
   3  -4  -5-1.90229 215.688   3
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   3   4  -5-82.7123 219.816   3
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   3   4  -4 10983.7 847.165   3
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   3   4  -3 771.368 330.468   1
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   3   4  -2 12086.4 855.772   2
   3   4  -2 13948.7 1126.65   7
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   3   4  -1 88773.3 2415.81   7
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   3   4   0 422.232 251.863   2
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   3  -4   0 147.473 213.797  13
   3   4   1 85048.0 2206.81   6
   3  -4   1 88879.9 2188.08  13
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   3   4   1 86010.5 2295.62   2
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   3   4   2 15328.5 1179.90   6
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   3   4   2 13342.1 912.615   2
   3   4   3 1786.05 496.953   6
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   3   5  -5 1282.96 322.995   3
   3  -5  -5 1035.95 292.747   3
   3  -5  -5 1400.26 302.305  10
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   3  -5  -4 11161.9 928.742   8
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   3   5  -4 13462.5 925.801   3
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   3  -5  -3 2416.85 562.772   1
   3   5  -3 1065.95 393.322   1
   3   5  -3 731.462 402.225   7
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   3  -5  -3 944.044 271.619  10
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   3   5  -3 2086.50 367.197   3
   3   5  -2 4361.09 682.440   7
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   3   5  -2 3534.56 570.818   1
   3   5  -2 4114.64 568.673   2
   3  -5  -2 4337.11 625.609   1
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   4   1   1 11981.8 683.309   2
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   4   3  -2 9236.00 932.237   7
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   4   3   0 22830.8 1078.49   7
   4   3   0 23920.9 1135.98   2
   4   3   0 23670.3 1018.96   6
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   4   3   1 33172.4 1472.37   6
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   4   3   1 36548.3 1409.80   2
   4   3   2 9777.31 751.712   2
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   4   3   3 11114.1 1288.84   6
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   4  -4  -5 30.1661 203.918  11
   4   4  -5 300.582 228.464   3
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   4  -4  -4-133.222 262.652  11
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   4  -4  -4 246.379 146.544  10
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   4   4  -3 3813.57 765.255   7
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   4  -4  -2 4119.71 641.723   1
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   4  -4  -1 12305.3 891.651   1
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   4   4   1 11071.4 866.063   2
   4   4   1 10788.3 854.311   6
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   4   4   2 5588.52 631.178   2
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   4  -5  -5 257.297 190.572   3
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   4  -5  -2 3384.63 614.971   1
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   4  -5  -1 40997.2 1747.38   1
   4   5  -1 38800.4 1527.66   1
   4   5  -1 37770.5 1608.10   6
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   4   5  -1 36780.8 1725.86   2
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   4   5   0 32117.5 1627.22   2
   4   5   0 33514.7 1388.55   6
   4  -5   0 32946.2 1530.27  13
   4   5   1 39222.5 1650.15   6
   4   5   1 37482.1 1719.21   2
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   4   5   2 2914.73 571.698   6
   4   5   2 2776.43 504.919   2
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   4   5   3 13130.0 1322.89   6
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   4  -6  -4 3873.48 493.378  11
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   4   6  -3 1044.60 248.428   3
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   4   6  -2 9555.62 996.958   2
   4   6  -1 31276.0 1737.28   7
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   4   6  -1 29602.3 1574.22   6
   4   6  -1 29957.3 1730.85   2
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   4  -6   0 19696.3 1314.93  13
   4   6   0 20217.3 1199.37   6
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   4   6   0 19126.2 1388.65   2
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   4   6   1 31997.8 1566.51   6
   4   6   1 32631.9 1750.34   2
   4   6   2 10391.2 1041.89   6
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   4   6   2 9810.74 988.223   2
   4   6   3 1947.04 501.851   6
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   4   7  -5 1659.66 287.935   3
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   4  -7  -5 1276.01 243.527   3
   4   7  -4 1301.01 358.915   3
   4  -7  -4 1044.50 317.500   8
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   4  -7  -4 1221.04 349.734  10
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   4   7  -3 6586.57 704.464   3
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   4   7  -3 4617.94 901.938   7
   4  -7  -3 6984.61 773.935  10
   4   7  -2 5890.62 962.071   7
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   4   7  -2 5476.28 813.476   2
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   4  -7  -1 157.852 251.743  13
   4   7  -1-490.618 299.895   2
   4   7  -1 498.438 295.682   7
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   4   7  -1 499.454 341.845   6
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   4  -7   0 18383.1 1405.97  13
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   4   7   0 18604.9 1274.33   6
   4   7   0 17748.8 1461.94   2
   4   7   1 298.324 232.960   2
   4   7   1 182.349 198.436   6
   4   7   2 5494.56 804.819   2
   4   7   2 5445.70 805.370   6
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   4  -8  -5 177.288 122.277   3
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   4   8  -5-189.384 118.293   3
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   4  -8  -4 1981.41 389.692   8
   4   8  -4 2558.41 436.568   3
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   4  -8  -4 3244.87 494.909  10
   4   8  -3 4178.39 566.187   3
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   4  -8  -3 3277.40 549.220  10
   4   8  -2 4525.33 846.026   7
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   4   8  -2 3436.38 488.839   3
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   4   8  -1 3628.07 746.341   7
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   4   8  -1 4618.03 782.598   6
   4   8  -1 3894.43 788.492   2
   4  -8   0 48417.1 2437.72  13
   4   8   0 45818.7 2176.96   6
   4   8   0 46444.8 2525.44   2
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   4   8   1 4942.03 749.819   6
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   4   8   1 4536.72 834.181   2
   4   8   2 2564.64 573.452   6
   4   8   2 2074.92 522.043   2
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   4  -9  -4 782.412 262.126   8
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   4  -9  -4 1672.73 360.827  10
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   4   9  -3 3337.05 517.146   3
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   4   9  -2 2478.30 672.394   7
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   4   9  -2 3934.57 568.104   3
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   4   9  -1 3527.13 868.595   7
   4   9  -1 4187.10 805.927   6
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   4   9  -1 4811.51 898.345   2
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   4   9  -1 4769.31 554.754   4
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   4   9   0 16461.2 1444.80   6
   4  -9   0 17052.6 1617.70  13
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   4   9   0 15521.0 1589.44   2
   4   9   0 16133.1 976.678   4
   4   9   1 4175.86 519.119   4
   4   9   1 5146.28 820.576   6
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   4   9   1 4730.33 880.514   2
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   4   9   2 5037.34 814.746   6
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   4 -10  -3 6082.88 710.485  10
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   4  10   0 492.633 273.564   6
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   4  10   1 1227.62 314.917   4
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   4  11  -1 6005.90 650.152   4
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   4  11   1 6186.53 650.580   4
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   4 -12  -3 3736.83 488.620  10
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   4 -12  -2 3761.17 578.938  10
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   4  12  -2 3447.86 425.297   4
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   4  12  -1 2699.47 446.099   4
   4  12   0 464.091 264.874   4
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   4  12   1 3351.30 487.056   4
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   4  12   2 3869.00 437.294   4
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   4 -13  -3 366.432 186.380  10
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   4 -13  -2 2312.51 430.986  10
   4  13  -2 2101.89 303.270   4
   4  13  -1 1293.89 306.597   4
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   4  13   0 2926.06 459.716   4
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   4  13   1 1257.43 299.655   4
   4  13   2 2417.82 303.928   4
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   4 -14  -2 1105.82 271.098  10
   4  14  -1 87.4076 148.328   4
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   4  14   0 3621.96 453.503   4
   4  14   1 269.630 168.078   4
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   4  14   2 1043.66 202.017   9
   4 -15  -1 12.2466 154.085  10
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   4  15   0 1303.70 240.916   4
   4 -15   0 478.707 201.954  10
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   4  15   1-33.7039 118.810   4
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   5   0  -5 72.4621 217.590  11
   5   0  -5 20.5672 229.858   3
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   5   0  -4 181.609 265.936  11
   5   0  -4-104.595 180.414   3
   5   0  -3 343.064 291.525   1
   5   0  -3 279.492 397.356   7
   5   0  -2 507.407 347.121   7
   5   0  -2 379.524 265.891   1
   5   0  -1 128.878 194.390   1
   5   0  -1 198.362 228.666   7
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   5   0  -1 107.768 79.1416   6
   5   0  -1 205.176 182.981   2
   5   0   0-38.0838 182.513   7
   5   0   1 86.0921 175.849   2
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   5  -1  -5 105.969 235.685  11
   5   1  -5-211.888 208.366   3
   5  -1  -5 36.4883 236.788   3
   5  -1  -4 760.553 254.601   3
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   5  -1  -4 760.311 298.492  11
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   5   1  -4 662.501 320.130  11
   5   1  -4 861.318 285.204   3
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   5   1  -3 6815.08 1045.45   7
   5  -1  -3 7500.67 1011.16   1
   5   1  -3 7308.66 988.723   1
   5   1  -2 19537.0 1022.27   2
   5  -1  -2 23756.7 1532.03   7
   5   1  -2 22942.4 1435.69   7
   5  -1  -2 26251.7 1452.24   1
   5   1  -2 23435.3 1362.45   1
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   5  -1  -1 5399.40 614.603   7
   5   1  -1 5832.74 609.941   7
   5   1  -1 4932.41 501.567   2
   5  -1  -1 5895.36 597.107   1
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   5  -1  -1 5137.04 544.001   2
   5   1  -1 5078.10 385.118   6
   5   1  -1 6285.49 601.891   1
   5   1   0 11716.2 678.838   7
   5   1   0 11750.6 736.227   6
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   5  -1   1 5169.29 530.601   2
   5   1   1 5363.29 525.633   2
   5   1   2 21157.8 1088.97   2
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   5  -2  -5 9641.22 703.630   3
   5   2  -5 9337.93 700.169   3
   5  -2  -5 10396.2 760.636  11
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   5   2  -4 4590.49 580.801  11
   5   2  -4 5143.37 589.095   3
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   5  -2  -4 5134.00 598.388  11
   5  -2  -4 4794.39 592.640   3
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   5   2  -3 9173.12 1204.88   7
   5  -2  -3 8899.94 1130.02   1
   5   2  -3 9080.15 1103.06   1
   5   2  -2 11321.2 1052.68   7
   5   2  -2 10000.3 751.966   2
  -5   2  -2 11413.6 1012.92  12
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   5  -2  -2 12563.3 1030.98   1
   5   2  -2 11278.4 953.209   1
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   5   2  -1 6952.84 629.536   2
   5   2  -1 6426.57 511.452   6
   5  -2  -1 7545.87 700.825   1
   5   2  -1 6748.36 643.294   1
  -5   2  -1 6851.83 664.897  12
   5   2  -1 7086.98 687.878   7
   5   2   0 384.298 206.173   2
   5   2   0 379.412 199.603   7
  -5  -2   0 321.026 111.444  12
   5   2   0 381.979 208.707   6
   5   2   1 5099.10 350.944   7
  -5  -2   1 6073.13 607.110  13
   5   2   1 6956.10 620.698   2
   5   2   2 11913.1 840.617   2
  -5  -2   2 10642.7 862.628  13
  -5  -3  -5 289.692 229.502   8
   5  -3  -5 318.364 234.665  11
  -5   3  -5 120.675 160.104   3
   5   3  -5 42.1111 229.992   3
   5  -3  -5 343.311 197.464   3
  -5  -3  -5-37.8036 220.507   3
  -5   3  -4 513.415 304.252   8
   5  -3  -4 159.844 267.393   3
  -5  -3  -4 418.947 181.147   3
  -5  -3  -4 138.811 251.983   8
   5   3  -4 842.239 333.630  11
   5  -3  -4 797.539 295.198  11
  -5  -3  -4 526.483 273.985  10
   5   3  -4 2.83990 216.696   3
  -5   3  -4 744.337 242.915   3
   5  -3  -3 953.392 384.178   1
   5   3  -3 140.060 251.567   7
   5   3  -3 924.413 375.228   1
   5   3  -2-550.862 222.026   2
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   6   1   0 649.515 289.248   6
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   6   1   1 53752.0 1754.22   2
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   6   2  -2 16756.8 1355.54   7
   6   2  -2 17017.7 1076.51   2
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   6   2  -2 18833.9 1309.90   1
   6  -2  -2 18069.4 1303.69   1
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   6   2  -1 10060.9 872.111   7
   6   2  -1 8838.95 763.774   2
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   7   0  -4-63.5183 266.390  11
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   7   0  -3-2.66347 286.319   1
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   7   0  -3-28.8198 247.417  11
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   7   0  -2 314.419 275.412   7
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   7   0  -1 344.117 240.640   1
   7   0  -1 267.046 230.579   2
   7   0   0 290.475 229.918   7
   7   0   0 412.188 230.738   6
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   7   0   0 628.033 261.560   2
   7   0   1 77.9442 226.839   2
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   7  -1  -5 674.852 285.483  11
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   7   1  -4 8318.86 783.803  11
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   7   1  -3 3883.93 806.063   1
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   7   1  -3 4592.82 918.207   7
   7   1  -3 3907.66 519.292  11
   7  -1  -3 4389.25 527.849  11
   7   1  -2 1730.09 483.286   1
   7  -1  -2 2403.22 554.679   1
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   7  -1  -2 1974.60 554.747   7
   7   1  -2 2225.02 559.673   7
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   7   1  -2 1716.01 393.636   2
   7  -1  -1 6721.13 731.653   2
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   7   1  -1 7501.40 792.849   7
   7   1  -1 7186.66 728.097   2
   7   1  -1 7974.79 842.994   1
   7  -1  -1 7520.68 816.693   1
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   7   1  -1 6798.57 507.092   6
   7   1   0 829.366 304.522   2
   7   1   0 793.133 264.595   7
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   7   1   0 839.075 317.391   6
   7  -1   0 683.933 289.520   2
   7  -1   1 7207.71 751.189   2
   7   1   1 6929.41 717.101   2
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   7   1   2 2289.78 458.592   2
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   7   2  -4 4606.40 596.789  11
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   7  -2  -4 4230.85 570.949  11
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   7  -2  -3 3304.35 828.720   1
   7   2  -3 4547.81 922.353   7
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   7  -2  -3 4787.28 553.987  11
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   7   2  -2 4477.14 765.301   7
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   7   2  -2 3488.39 646.253   1
   7  -2  -2 3283.87 689.414   1
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   7   2  -1 40903.9 1857.10   7
   7   2  -1 40092.2 1713.46   2
   7   2  -1 38463.7 1823.38   1
   7   2  -1 37555.5 1335.60   6
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   7   2   0 23635.7 1225.03   7
   7   2   0 25235.0 1328.97   2
   7   2   0 25969.9 1273.63   6
   7   2   1 37863.4 1668.55   2
   7   2   1 34648.9 1820.04   6
   7   2   2 3242.50 600.946   2
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   7  -3  -5 331.763 232.730  11
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   7  -3  -3-225.604 301.174   1
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   7   3  -3 977.773 376.947   7
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   7  -3  -3 1116.67 342.172  11
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   7   3  -2 27151.1 1735.15   1
   7   3  -2 25923.1 1795.25   7
   7   3  -2 24783.1 1458.27   2
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   7  -3  -2 22268.4 1633.21   1
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   7   3  -1 1375.69 382.555   2
   7   3  -1 862.928 373.469   7
   7  -3  -1 182.559 395.556   1
   7   3  -1 1028.96 431.456   1
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   7   3   0 134557. 3004.19   7
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   7   3   0 135596. 3247.15   2
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   7   3   1 1310.72 380.215   2
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   7   3   1 1363.53 434.881   6
   7   3   2 25182.1 1541.96   2
   7   3   2 25942.2 1866.31   6
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   7   3   3 570.324 450.295   6
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   7  -4  -3-149.547 408.593   1
   7   4  -2 3003.43 684.337   7
   7   4  -2 2872.75 555.005   2
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   7   4  -2 2657.98 611.400   1
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   7   4  -1 4103.99 666.831   2
   7   4  -1 4395.80 584.888   6
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   7   4   0 8215.71 812.110   7
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   7   4   1 5061.56 707.582   6
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   7   4   1 4603.12 672.120   2
   7   4   2 3259.45 582.647   2
   7   4   2 3712.84 758.771   6
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   7   4   3 2293.92 430.581   9
   7   4   3 3769.99 843.719   6
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   7  -5  -5 930.068 243.453  11
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   7  -5  -3 1115.25 352.599  11
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   7   5  -2 4855.55 927.526   1
   7   5  -1 15340.1 1345.70   7
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   7   5  -1 15107.0 1289.90   2
   7   5  -1 15536.7 1203.31   6
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   7   5   0 34038.5 1756.87   7
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   7   5   0 34324.6 1887.75   2
   7   5   0 36696.3 1768.13   6
   7   5   1 14514.7 1215.60   6
   7   5   1 16181.8 1302.56   2
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   7   5   2 6911.70 876.949   2
   7   5   2 7997.43 1024.21   6
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   7   5   3 949.728 256.591   9
   7   5   3 1951.09 563.128   6
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   7   6  -1 11726.0 1236.40   7
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   7   6  -1 11112.4 1120.30   6
   7   6  -1 10806.9 1157.69   2
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   7   6   0 193.328 281.213   2
   7   6   0 824.163 358.282   7
   7   6   0 41.7000 239.943   6
   7   6   1 10401.5 1036.98   6
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   7   6   1 11678.2 1205.20   2
   7   6   2 6595.66 933.683   6
   7   6   2 6243.52 882.602   2
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   7  -7  -3 1398.16 334.278  10
   7   7  -2 15944.9 1685.56   7
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   7  -7  -2 17330.4 1027.51  11
   7   7  -1 4509.87 852.148   7
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   7   7   0 6081.10 873.281   7
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   7   7   1 4224.42 759.403   2
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   7   7   3 1275.09 293.406   9
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   7   8   0 6438.98 1023.22   2
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   7   8   1 11596.3 1367.36   2
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   7   8   1 11099.9 806.827   4
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   7   9  -1 3792.45 502.213   4
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   7   9   1 4183.68 519.093   4
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   7 -11  -3 886.701 267.988  10
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   7  11   0 14256.7 947.590   4
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   7  11   2 3155.78 392.213   4
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   7 -12  -3 2723.09 367.315  10
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   7 -12  -2 2828.32 490.842  10
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   7  12  -1 3774.24 476.254   4
   7  12   0 492.080 230.156   4
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   7  12   1 4004.16 487.212   4
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   7  12   2 3644.94 384.848   4
   7  12   2 3252.75 413.447   9
   7 -13  -2 1250.03 301.495  10
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   7  13  -1 3619.59 430.884   4
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   7  13   0 26254.4 1136.16   4
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   7  13   1 3553.02 421.527   4
   7  13   2 761.127 209.737   9
   7  13   2 663.502 151.549   4
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   7 -14  -2 400.715 161.540  10
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   7  14  -1 9112.89 547.319   4
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   7  14   0 3396.23 380.136   4
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   7  14   1 9394.70 572.125   4
   7  14   2 330.374 123.847   9
   7 -15  -1 383.433 140.331  10
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   7  15   0 2593.39 273.385   9
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   7  15   1 981.671 162.443   9
   8   0  -5 5492.55 554.862  11
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   8   0  -4 6066.31 694.345  11
   8   0  -3 358.046 551.393   1
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   8   0  -3 2108.68 733.954   7
   8   0  -3 1702.78 405.134  11
   8   0  -2 26920.8 1928.02   7
   8   0  -2 22770.2 1680.17   1
   8   0  -1 168956. 3692.08   2
   8   0  -1 171110. 4062.26   7
  -8   0  -1 179297. 3628.09  12
  -8   0   0 18954.6 1049.07  12
   8   0   0 16690.9 1128.08   7
   8   0   0 17394.1 1179.24   2
   8   0   0 16610.7 1108.24   6
   8   0   1 174047. 3808.88   2
   8   0   3 1538.60 395.496   9
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   8  -1  -5 2568.76 406.583  11
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   8   1  -4 15290.5 1045.69  11
   8  -1  -4 14762.8 1012.28  11
   8  -1  -3 234.280 366.104   1
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   8   1  -3 996.368 549.839   7
   8   1  -3 1055.06 348.820  11
   8  -1  -3 967.307 296.543  11
   8   1  -3 1479.83 574.237   1
   8   1  -2 14998.5 1216.10   2
   8  -1  -2 14955.1 1510.42   7
   8   1  -2 18835.4 1570.98   7
   8   1  -2 15204.7 1392.67   1
   8  -1  -2 13501.5 1366.56   1
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   8  -1  -1 13173.8 1098.05   2
   8  -1  -1 15049.0 1229.02   7
   8   1  -1 13829.3 1141.65   7
   8   1  -1 13925.3 1086.54   2
   8   1  -1 11636.2 1116.82   1
   8  -1  -1 11251.8 1130.93   1
  -8   1  -1 13743.0 1095.81  12
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   8  -1   0 6381.43 751.450   2
   8   1   0 6515.16 720.511   7
   8   1   0 7465.72 777.316   2
   8   1   0 6874.67 748.922   6
  -8   1   0 7115.54 704.082  12
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   8  -1   1 12668.3 1086.89   2
   8   1   1 14914.8 1129.79   2
   8   1   2 15320.5 1290.77   2
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   8  -1   3 860.598 295.286   9
   8   1   3 1182.38 311.594   9
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   8  -2  -5 3666.06 461.447  11
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   8   2  -4 8176.72 770.789  11
   8  -2  -4 7615.58 746.687  11
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   8   2  -3 7960.60 1268.61   7
   8  -2  -3 5158.86 1111.58   1
   8   2  -3 7081.95 687.737  11
   8  -2  -3 8301.62 743.941  11
   8   2  -2 2395.67 598.178   7
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   8   2  -2 1949.05 572.254   1
   8  -2  -2 696.375 467.316   1
   8   2  -2 1325.00 392.307   2
   8   2  -1 2648.22 530.223   2
   8   2  -1 1875.45 523.797   7
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   8   2  -1 1702.26 328.103   6
  -8   2  -1 1579.66 445.525  12
   8   2   0 695.820 310.791   2
   8   2   0 437.783 259.559   7
  -8   2   0 343.194 307.857  12
   8   2   0 313.128 188.518   6
   8   2   1 2349.97 481.191   2
   8   2   1 1958.34 520.565   6
   8   2   2 2600.41 552.772   2
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   8   2   3 6414.59 707.130   9
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   8  -3  -5 1405.36 315.325  11
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   8   3  -3 3679.18 894.020   7
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   8  -3  -3 4622.74 588.152  11
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   8   3  -3 2722.41 801.049   1
   8  -3  -3 1761.32 601.864   1
   8   3  -2 42836.9 2415.18   7
   8   3  -2 38224.5 1963.40   2
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   8   3  -2 38901.6 2270.53   1
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   8   3  -1 17685.1 1400.12   7
   8   3  -1 17187.2 1280.14   2
   8   3  -1 15851.4 1038.75   6
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   8   3   0 1581.35 417.457   2
   8   3   0 2159.44 462.545   7
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   8   3   2 41997.1 2144.64   2
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   8   4   2 11227.3 1147.23   2
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   8   4   3 15598.1 1732.94   6
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   8   6  -1 600.968 389.702   2
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   8   6  -1 871.822 351.962   6
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   8   6   0 13807.5 1274.93   7
   8   6   0 14127.5 1244.20   6
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   8   6   0 13079.2 1294.83   2
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   8   6   1 682.327 333.752   6
   8   6   2 1929.25 509.227   2
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   8   6   2 1784.26 532.020   6
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   8   6   3 21360.5 1182.98   9
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   8  -7  -3 1839.40 395.407  11
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   8   7  -2 11568.0 1487.73   7
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   8  -7  -2 14459.5 981.653  11
   8   7  -1 2544.63 642.826   2
   8   7  -1 2119.82 594.983   7
   8   7  -1 3876.81 755.295   6
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   8   7  -1 2676.05 403.170   4
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   8   7   0 2810.12 623.361   6
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   8   7   1 3433.03 695.067   2
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   8   7   1 2641.69 605.048   6
   8   7   1 2389.21 365.361   4
   8   7   2 10970.3 1298.00   6
   8   7   3 1656.11 328.009   9
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   8  -8  -4 960.527 258.951  11
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   8  -8  -3 2040.19 400.406  11
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   8   8   0 1095.99 292.382   4
   8   8   0 1078.88 482.830   7
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   8   8   1 3083.71 709.313   2
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   8   8   1 2337.23 595.920   6
   8   8   1 2770.40 422.309   4
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   8   8   2 5060.51 509.347   4
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   8  -9  -3-118.942 222.590  11
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   8   9   0 480.000 304.214   2
   8   9   0 46.0606 143.945   4
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   8   9   0-990.819 441.598   6
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   8   9   1 1067.38 274.147   4
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   8  10   1 3353.53 477.900   4
   8  10   2 1304.86 272.333   4
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   8 -11  -3 180.251 175.702  10
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   8 -11  -1 6382.16 637.373  11
   8  11  -1 7955.63 690.959   4
   8  11   0 710.704 262.035   4
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   8  11   1 7380.76 657.698   4
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   8  11   2 2372.25 335.633   4
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   8  11   3 214.047 141.579   9
   8 -12  -3 1229.93 235.702  10
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   8  12  -1 694.414 249.514   4
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   8  12   0 691.624 237.156   4
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   8  12   1 659.556 227.635   4
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   8  12   2 2410.27 297.910   4
   8  12   2 2814.16 376.579   9
   8 -13  -2 1141.76 263.735  10
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   8  13  -1 1774.59 294.930   4
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   8  13   0 8928.69 646.356   4
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   8  13   1 2124.35 330.244   4
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   8 -14  -2-48.3168 110.948  10
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   8  14   0 1962.14 286.446   4
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   8  14   1 3078.06 314.689   4
   8  14   1 3154.72 335.162   9
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   9   0  -5 337.539 220.504  11
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   9   0  -4 201.656 333.743  11
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   9   0  -3 234.549 280.641   5
   9   0  -3 429.870 296.596  11
   9   0  -2-610.612 392.687   7
   9   0  -2-147.883 256.848   1
   9   0  -1 13.9669 258.582   7
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   9   0  -1 118.380 251.053   2
   9   0   0 482.837 333.828   7
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   9   0   0 796.414 316.762   6
   9   0   0 739.185 312.084   2
   9   0   1 128.303 238.595   2
   9   0   3 428.794 232.443   9
   9  -1  -5 827.941 268.931  11
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   9   1  -4 5299.37 651.186  11
   9  -1  -4 5332.43 649.665  11
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   9   1  -3 3997.46 983.082   7
   9   1  -3 4843.94 606.679  11
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   9   1  -3 2458.06 746.815   1
   9   1  -2 227.750 300.504   7
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   9   1  -2 546.221 307.042   1
   9  -1  -2 312.817 340.423   1
   9   1  -2 459.932 344.398   2
   9  -1  -1 10038.9 1035.60   2
   9  -1  -1 10622.1 1158.74   7
   9   1  -1 11298.7 1117.63   7
   9   1  -1 10877.7 1070.78   2
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   9  -1   0 9615.24 984.534   2
   9   1   0 10560.4 949.948   7
   9   1   0 10332.2 1016.06   2
   9  -1   0 9890.60 879.938   6
   9   1   0 11511.6 961.444   6
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   9  -1   1 9676.45 1046.93   2
   9   1   1 11282.4 1104.26   2
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   9   1   2 605.603 242.982   2
   9   1   3 3487.88 587.054   9
   9  -1   3 2885.55 594.408   9
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   9   2  -4 7349.99 725.261  11
   9  -2  -4 6254.63 685.713  11
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   9   2  -3 15347.5 1785.13   7
   9   2  -3 9085.96 1479.44   1
   9  -2  -3 7833.01 1426.86   1
   9   2  -3 15606.3 1021.72  11
   9  -2  -3 19096.6 1147.32  11
   9   2  -2 1198.47 453.873   7
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   9   2  -2 1536.92 499.594   1
   9  -2  -2-59.4241 495.282   1
   9   2  -2 406.179 295.742   2
   9   2  -1 3113.22 624.177   7
   9   2  -1 3296.23 615.700   2
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   9   2   0 196.574 217.493   2
   9   2   0 326.738 200.591   7
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   9   2   0 243.548 247.254   6
   9   2   1 3481.13 656.749   2
   9   2   1 3512.69 691.102   6
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   9   2   2 798.282 430.343   6
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   9   2   2 1145.47 402.867   2
   9   2   3 13974.1 1775.04   6
   9   2   3 17022.9 1191.99   9
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   9  -3  -5 416.082 199.743  11
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   9   3  -4 1884.77 418.793  11
   9  -3  -4 1836.38 398.414  11
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   9   3  -3 1510.66 634.061   7
   9   3  -3 1315.75 363.960  11
   9  -3  -3 1173.85 361.851  11
   9  -3  -3 1724.38 572.381   1
   9   3  -2 12798.1 1433.68   7
   9   3  -2 10450.2 1117.48   2
   9   3  -2 7359.28 1203.77   1
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   9   3  -1 5509.06 834.655   7
   9   3  -1 4540.38 724.381   2
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   9   3  -1 4603.60 603.264   6
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   9   3   0 10960.3 1019.46   7
   9   3   0 12224.1 1151.38   2
   9   3   0 12928.7 1063.56   6
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   9   3   1 5770.84 820.733   2
   9   3   1 5075.52 807.254   6
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   9   3   2 12708.9 1269.69   2
   9   3   2 12807.9 1465.55   6
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   9   3   3 802.532 524.915   6
   9   3   3 1191.24 349.975   9
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   9  -4  -5 2227.68 312.508  11
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   9  -4  -4 1177.76 361.437  11
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   9  -4  -3 1862.54 425.811  11
   9   4  -2 2646.66 553.322   2
   9   4  -2 2691.75 700.464   7
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   9  -4  -2 3242.28 467.679  11
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   9   4  -1 13847.8 1377.92   7
   9   4  -1 14270.8 1320.07   2
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   9   4  -1 12737.6 1111.19   6
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   9   4   0 7181.01 857.669   7
   9   4   0 7814.34 952.120   2
   9   4   0 9528.59 969.935   6
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   9   4   1 15478.0 1368.06   2
   9   4   1 13860.8 1290.64   6
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   9   4   2 2459.73 560.310   2
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   9   4   2 2086.11 578.391   6
   9   4   2 2459.84 407.467   9
   9   4   3 2034.92 410.924   9
   9  -4   5 50.7475 162.761   5
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   9  -5  -5 2321.30 282.043  11
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   9  -5  -4 282.268 249.004  11
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   9  -5  -3 3129.64 508.362  11
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   9   5  -2 11159.1 1389.89   7
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   9  -5  -2 13222.3 935.408  11
   9   5  -1 8722.92 1128.85   7
   9   5  -1 7075.86 984.552   2
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   9   5  -1 7070.38 901.959   6
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   9   5   0 1194.06 483.416   2
  -9   5   0 489.642 310.356  12
   9   5   0 1657.51 495.266   7
   9   5   0 1380.97 450.282   6
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   9   5   1 8189.29 1071.78   2
   9   5   1 6376.37 900.559   6
  -9  -5   1 7948.73 1114.41  13
   9   5   2 9961.65 1200.85   2
   9   5   2 12201.9 1366.73   6
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  18  -3   2 106.585 150.408   5
  18   3   2-62.4619 185.367   9
  18  -4  -2 732.768 167.989  11
  18  -4  -1 834.325 213.183   5
  18   4  -1 917.033 243.332   5
  18  -4  -1 590.374 197.806  11
  18   4   0 683.167 238.755   5
  18  -4   0 543.803 222.334   5
  18   4   1 611.288 225.796   5
  18  -4   1 679.724 223.518   5
  18   4   1 1098.63 293.080   9
  18   4   2 1180.89 192.329   5
  18   4   2 1622.18 318.099   9
  18  -5  -2 127.317 115.520  11
  18   5  -1 3723.43 351.528   5
  18  -5  -1 3433.87 349.031  11
  18   5   0 575.212 196.150   5
  18  -5   0 111.421 121.368   5
  18  -5   0 296.234 152.274  11
  18  -5   1 2385.73 293.013   5
  18   5   1 4657.53 499.882   9
  18   5   2 318.229 162.798   9
  18  -6  -1 2498.05 294.538  11
  18  -6   0 2418.04 289.082  11
  18   6   1 3255.71 376.927   9
  18   6   2 440.812 151.629   9
 -18   7  -1 179.282 136.358   4
  18  -7  -1 204.176 133.560  11
 -18   7   0 1652.68 313.303   4
  18  -7   0 1415.15 213.053  11
 -18   7   1 616.480 176.549   4
  18   7   1 555.132 163.145   9
 -18   8   0 1077.95 227.322   4
  19   0  -1-15.2988 183.726   5
  19   0   0 162.422 191.950   5
  19   0   1 3.65273 189.288   5
  19   0   2 2.47047 136.311   5
  19  -1  -1 58.0812 178.736   5
  19   1  -1 219.684 200.848   5
  19   1   0-154.586 222.469   5
  19   1   1 261.500 194.531   5
  19  -1   1 231.271 190.780   5
  19   1   2 306.261 159.140   5
  19  -1   2 90.4531 140.862   5
  19  -2  -1 83.5846 163.593   5
  19   2  -1 364.901 206.662   5
  19   2   0 185.053 198.314   5
  19  -2   0 117.449 200.315   5
  19   2   1 59.4232 182.599   5
  19  -2   1 53.8829 190.685   5
  19   2   2 366.042 157.872   5
  19  -2   2 240.789 128.334   5
  19  -3  -1 234.797 158.119   5
  19   3  -1 212.470 178.682   5
  19   3   0 2885.31 350.107   5
  19  -3   0 2510.68 352.538   5
  19   3   1 181.139 168.557   5
  19  -3   1 367.534 172.758   5
  19  -4  -1 550.536 156.500   5
  19   4  -1 599.373 178.521   5
  19   4   0-69.0291 168.944   5
  19  -4   0 12.8351 131.138   5
  19   4   1 395.964 148.046   5
  19  -4   1-52.8035 125.559   5
 -19   6   0 111.083 140.893   4
  20   0  -1 767.526 193.636   5
  20   0   0 3373.27 339.209   5
  20   0   1 537.759 185.456   5
  20  -1  -1 1349.59 224.276   5
  20   1  -1 1508.27 227.791   5
  20   1   0 1360.64 250.339   5
  20  -1   0 856.846 221.485   5
  20   1   1 1302.40 221.423   5
  20  -1   1 1139.28 211.096   5
  20  -2  -1 164.720 132.912   5
  20   2  -1 476.658 153.735   5
  20   2   0 24.9133 140.033   5
  20  -2   0 160.029 147.357   5
  20   2   1 367.538 145.967   5
  20  -2   1 273.316 143.854   5
  20   3   0 1703.02 233.496   5
  20  -3   0 1834.01 229.784   5
   0   0   0    0.00    0.00   0
TITL RH067 in Pna2(1)
REM Pna2(1) (#33, found as P2(1)cn in -cba setting)
CELL 1.54184  16.605801  12.909593   4.915328  90.0000  90.0000  90.0000
ZERR    4.00   0.000960   0.000688   0.000261   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z+1/2
SYMM  x+1/2,-y+1/2, z
SYMM -x+1/2, y+1/2, z+1/2
SFAC C N O F
UNIT 4.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              84384
_shelx_res_file
;
TITL RH067 in Pna21 #33
    rh067.res
    created by SHELXL-2018/3 at 11:38:55 on 18-Aug-2020
REM reset to Pna21 #33
CELL 1.54184 16.605801 12.909593 4.915328 90 90 90
ZERR 4 0.00096 0.000688 0.000261 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-X,0.5+Y,0.5+Z
SYMM 0.5+X,0.5-Y,+Z
SFAC C H F N O
UNIT 48 32 4 12 8
L.S. 20
PLAN  20
TEMP -173(2)
BOND $H
CONF
MORE -1
fmap 2
acta
OMIT 1 1 0
OMIT 0 2 0
OMIT 1 2 0
OMIT 2 3 0
OMIT 6 2 0
OMIT 9 4 5
OMIT 11 1 5
OMIT 10 3 5
OMIT 12 4 4
OMIT 11 4 4
OMIT 13 2 4
REM <olex2.extras>
REM <HklSrc "%./RH067.hkl">
REM </olex2.extras>
WGHT    0.089800    0.417200
FVAR       6.37437   0.43732
O2    5    0.279040    0.742741    0.195190    11.00000    0.03057    0.03016 =
         0.04070   -0.00282   -0.00774   -0.00411
O1    5    0.211837    0.880862    0.599512    11.00000    0.02234    0.04258 =
         0.04283    0.00117   -0.00373   -0.00182
N3    4    0.484725    0.758796    0.387599    11.00000    0.02788    0.02876 =
         0.03608   -0.00030   -0.00076   -0.00039
N2    4    0.343793    0.829605    0.540712    11.00000    0.02386    0.02827 =
         0.02913   -0.00388   -0.00223   -0.00044
N1    4    0.393231    0.954010    0.925698    11.00000    0.02486    0.02812 =
         0.02760   -0.00210   -0.00188   -0.00300
C12   1    0.432708    0.651672    0.037248    11.00000    0.05507    0.03360 =
         0.03337   -0.00262   -0.00896    0.00571
PART 2
AFIX  43
H12   2    0.387317    0.626086   -0.059309   -21.00000   -1.20000
AFIX   0
PART 0
C8    1    0.422056    0.722323    0.242622    11.00000    0.02876    0.02215 =
         0.02920    0.00188   -0.00269   -0.00051
C9    1    0.558597    0.724740    0.324198    11.00000    0.03258    0.02783 =
         0.04712   -0.00060    0.00310    0.00261
AFIX  43
H9    2    0.603043    0.749297    0.427390    11.00000   -1.20000
AFIX   0
C10   1    0.573021    0.655547    0.115590    11.00000    0.04459    0.03009 =
         0.04333    0.00487    0.01166    0.01019
AFIX  43
H10   2    0.626396    0.634525    0.073279    11.00000   -1.20000
AFIX   0
C11   1    0.508666    0.617607   -0.029870    11.00000    0.06098    0.03604 =
         0.03285   -0.00372    0.00398    0.01037
AFIX  43
H11   2    0.516473    0.569153   -0.172922    11.00000   -1.20000
AFIX   0
C7    1    0.340343    0.764267    0.321295    11.00000    0.03099    0.02274 =
         0.02725    0.00328   -0.00296   -0.00360
C6    1    0.282695    0.886372    0.660928    11.00000    0.01978    0.02817 =
         0.02919    0.00381   -0.00163   -0.00291
C1    1    0.313883    0.958706    0.876742    11.00000    0.02175    0.02223 =
         0.03000    0.00111   -0.00054   -0.00137
C2    1    0.264167    1.026231    1.015008    11.00000    0.02797    0.02321 =
         0.03871    0.00445    0.00629    0.00097
PART 1
AFIX  43
H2A   2    0.208315    1.028822    0.973723    21.00000   -1.20000
AFIX   0
PART 0
C3    1    0.295854    1.090167    1.213951    11.00000    0.04298    0.02498 =
         0.03746   -0.00320    0.00889   -0.00026
AFIX  43
H3    2    0.262391    1.137086    1.310847    11.00000   -1.20000
AFIX   0
C4    1    0.376583    1.084164    1.267730    11.00000    0.04439    0.02761 =
         0.03030   -0.00180    0.00517   -0.00530
AFIX  43
H4    2    0.400053    1.126025    1.405499    11.00000   -1.20000
AFIX   0
C5    1    0.423433    1.016355    1.118776    11.00000    0.02984    0.03007 =
         0.03070   -0.00202   -0.00118   -0.00403
AFIX  43
H5    2    0.479609    1.013741    1.154679    11.00000   -1.20000
AFIX   0
PART 1
F1B   3    0.380114    0.616955   -0.124015    21.00000    0.03633    0.05253 =
         0.04987   -0.02512   -0.01220   -0.00175
PART 0
PART 2
F1A   3    0.185530    1.035202    0.973336   -21.00000    0.01999    0.02804 =
         0.06235    0.00081    0.00248    0.00071
PART 0
H2    2    0.395035    0.836955    0.610576    11.00000   -1.20000
HKLF 4
REM  RH067 in Pna21 #33
REM wR2 = 0.1518, GooF = S = 1.034, Restrained GooF = 1.034 for all data
REM R1 = 0.0545 for 1567 Fo > 4sig(Fo) and 0.0642 for all 1798 data
REM 176 parameters refined using 1 restraints
END
WGHT      0.0898      0.4172
REM Highest difference peak  0.281,  deepest hole -0.278,  1-sigma level  0.061
Q1    1   0.3392  0.7583  0.5333  11.00000  0.05    0.28
Q2    1   0.4713  0.7434  0.6468  11.00000  0.05    0.24
Q3    1   0.4851  0.8429  0.4221  11.00000  0.05    0.22
Q4    1   0.2812  0.6744  0.1861  11.00000  0.05    0.22
Q5    1   0.2709  0.8151  0.1920  11.00000  0.05    0.20
Q6    1   0.2054  0.9512  0.5849  11.00000  0.05    0.20
Q7    1   0.4279  0.6561  0.2432  11.00000  0.05    0.20
Q8    1   0.1801  0.9651  0.9647  11.00000  0.05    0.20
Q9    1   0.2518  0.7422 -0.0796  11.00000  0.05    0.18
Q10   1   0.3727  0.8005  0.8959  11.00000  0.05    0.18
Q11   1   0.1984  0.7449  0.2319  11.00000  0.05    0.18
Q12   1   0.4051  0.7786  0.7224  11.00000  0.05    0.18
Q13   1   0.5629  0.7178  0.1181  11.00000  0.05    0.17
Q14   1   0.2400  0.8817  0.5968  11.00000  0.05    0.17
Q15   1   0.2426  0.8943  0.3155  11.00000  0.05    0.17
Q16   1   0.4485  0.7580  0.8247  11.00000  0.05    0.17
Q17   1   0.4662  0.9827  0.8926  11.00000  0.05    0.16
Q18   1   0.4163  1.2380  1.2690  11.00000  0.05    0.16
Q19   1   0.4016  0.8798  0.9194  11.00000  0.05    0.16
Q20   1   0.5147  1.1225  1.1959  11.00000  0.05    0.16
;
_shelx_res_checksum              11404
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O2 0.27904(19) 0.7427(2) 0.1952(8) 0.0338(8) Uani d 1 . .
O O1 0.21184(17) 0.8809(3) 0.5995(8) 0.0359(8) Uani d 1 . .
N N3 0.4847(2) 0.7588(3) 0.3876(9) 0.0309(9) Uani d 1 . .
N N2 0.3438(2) 0.8296(3) 0.5407(9) 0.0271(8) Uani d 1 . .
N N1 0.3932(2) 0.9540(3) 0.9257(8) 0.0269(8) Uani d 1 . .
C C12 0.4327(3) 0.6517(4) 0.0372(11) 0.0407(12) Uani d 1 . .
H H12 0.387317 0.626086 -0.059309 0.049 Uiso calc 0.563(8) A 2
C C8 0.4221(3) 0.7223(3) 0.2426(10) 0.0267(9) Uani d 1 . .
C C9 0.5586(3) 0.7247(3) 0.3242(12) 0.0358(11) Uani d 1 . .
H H9 0.603043 0.749297 0.427390 0.043 Uiso calc 1 . .
C C10 0.5730(3) 0.6555(4) 0.1156(11) 0.0393(11) Uani d 1 . .
H H10 0.626396 0.634525 0.073279 0.047 Uiso calc 1 . .
C C11 0.5087(3) 0.6176(4) -0.0299(12) 0.0433(13) Uani d 1 . .
H H11 0.516473 0.569153 -0.172922 0.052 Uiso calc 1 . .
C C7 0.3403(2) 0.7643(3) 0.3213(10) 0.0270(9) Uani d 1 . .
C C6 0.2827(2) 0.8864(3) 0.6609(9) 0.0257(9) Uani d 1 . .
C C1 0.3139(2) 0.9587(3) 0.8767(10) 0.0247(9) Uani d 1 . .
C C2 0.2642(3) 1.0262(3) 1.0150(10) 0.0300(10) Uani d 1 . .
H H2A 0.208315 1.028822 0.973723 0.036 Uiso calc 0.437(8) A 1
C C3 0.2959(3) 1.0902(3) 1.2140(12) 0.0351(11) Uani d 1 . .
H H3 0.262391 1.137086 1.310847 0.042 Uiso calc 1 . .
C C4 0.3766(3) 1.0842(3) 1.2677(11) 0.0341(10) Uani d 1 . .
H H4 0.400053 1.126025 1.405499 0.041 Uiso calc 1 . .
C C5 0.4234(3) 1.0164(3) 1.1188(10) 0.0302(9) Uani d 1 . .
H H5 0.479609 1.013741 1.154679 0.036 Uiso calc 1 . .
F F1B 0.3801(4) 0.6170(5) -0.1240(16) 0.046(2) Uani d 0.437(8) A 1
F F1A 0.1855(3) 1.0352(3) 0.9733(12) 0.0368(16) Uani d 0.563(8) A 2
H H2 0.395(3) 0.837(4) 0.611(14) 0.044 Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O2 0.0306(15) 0.0302(14) 0.0407(19) -0.0041(12) -0.0077(16) -0.0028(15)
O1 0.0223(15) 0.0426(17) 0.043(2) -0.0018(12) -0.0037(15) 0.0012(16)
N3 0.0279(18) 0.0288(17) 0.036(2) -0.0004(13) -0.0008(17) -0.0003(17)
N2 0.0239(17) 0.0283(17) 0.029(2) -0.0004(13) -0.0022(15) -0.0039(15)
N1 0.0249(17) 0.0281(16) 0.028(2) -0.0030(13) -0.0019(15) -0.0021(15)
C12 0.055(3) 0.034(2) 0.033(3) 0.006(2) -0.009(3) -0.003(2)
C8 0.029(2) 0.0221(16) 0.029(2) -0.0005(14) -0.0027(18) 0.0019(17)
C9 0.033(2) 0.028(2) 0.047(3) 0.0026(17) 0.003(2) -0.001(2)
C10 0.045(2) 0.030(2) 0.043(3) 0.0102(19) 0.012(2) 0.005(2)
C11 0.061(3) 0.036(2) 0.033(3) 0.010(2) 0.004(3) -0.004(2)
C7 0.031(2) 0.0227(18) 0.027(2) -0.0036(15) -0.003(2) 0.0033(17)
C6 0.0198(18) 0.0282(18) 0.029(3) -0.0029(15) -0.0016(17) 0.0038(19)
C1 0.0218(18) 0.0222(16) 0.030(2) -0.0014(14) -0.0005(19) 0.0011(16)
C2 0.028(2) 0.0232(18) 0.039(3) 0.0010(15) 0.006(2) 0.0045(19)
C3 0.043(3) 0.0250(19) 0.037(3) -0.0003(17) 0.009(2) -0.003(2)
C4 0.044(3) 0.0276(19) 0.030(2) -0.0053(18) 0.005(2) -0.002(2)
C5 0.030(2) 0.0301(19) 0.031(2) -0.0040(16) -0.001(2) -0.002(2)
F1B 0.036(4) 0.053(4) 0.050(5) -0.002(3) -0.012(3) -0.025(4)
F1A 0.020(2) 0.028(2) 0.062(4) 0.0007(16) 0.002(2) 0.001(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 1 0 0.0417
-11 -1 0 0.0417
-2 1 -3 0.1118
-3 0 3 0.1204
7 2 2 0.1000
5 -7 0 0.0270
-5 7 0 0.0270
2 7 -1 0.0746
-3 -8 0 0.0405
3 8 0 0.0405
-1 8 1 0.0676
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
C9 N3 C8 . . 118.0(4) ?
C7 N2 C6 . . 129.1(4) ?
C7 N2 H2 . . 113(4) ?
C6 N2 H2 . . 118(4) ?
C1 N1 C5 . . 117.9(4) ?
C8 C12 H12 . . 119.8 ?
C8 C12 C11 . . 120.5(5) ?
C11 C12 H12 . . 119.8 ?
F1B C12 C8 . . 127.5(6) ?
F1B C12 C11 . . 111.7(6) ?
N3 C8 C12 . . 121.5(4) ?
N3 C8 C7 . . 115.7(4) ?
C12 C8 C7 . . 122.8(4) ?
N3 C9 H9 . . 118.5 ?
N3 C9 C10 . . 122.9(5) ?
C10 C9 H9 . . 118.5 ?
C9 C10 H10 . . 120.6 ?
C11 C10 C9 . . 118.8(5) ?
C11 C10 H10 . . 120.6 ?
C12 C11 H11 . . 120.9 ?
C10 C11 C12 . . 118.3(5) ?
C10 C11 H11 . . 120.9 ?
O2 C7 N2 . . 125.0(4) ?
O2 C7 C8 . . 122.4(4) ?
N2 C7 C8 . . 112.6(3) ?
O1 C6 N2 . . 124.9(4) ?
O1 C6 C1 . . 122.9(4) ?
N2 C6 C1 . . 112.2(3) ?
N1 C1 C6 . . 115.9(3) ?
N1 C1 C2 . . 121.9(4) ?
C2 C1 C6 . . 122.2(4) ?
C1 C2 H2A . . 120.1 ?
C1 C2 C3 . . 119.8(4) ?
C3 C2 H2A . . 120.1 ?
F1A C2 C1 . . 124.6(5) ?
F1A C2 C3 . . 115.6(4) ?
C2 C3 H3 . . 120.8 ?
C4 C3 C2 . . 118.4(4) ?
C4 C3 H3 . . 120.8 ?
C3 C4 H4 . . 120.5 ?
C3 C4 C5 . . 119.0(4) ?
C5 C4 H4 . . 120.5 ?
N1 C5 C4 . . 123.0(4) ?
N1 C5 H5 . . 118.5 ?
C4 C5 H5 . . 118.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O2 C7 . 1.224(5) ?
O1 C6 . 1.217(5) ?
N3 C8 . 1.346(6) ?
N3 C9 . 1.340(6) ?
N2 C7 . 1.370(6) ?
N2 C6 . 1.384(6) ?
N2 H2 . 0.92(6) ?
N1 C1 . 1.341(5) ?
N1 C5 . 1.342(6) ?
C12 H12 . 0.9500 ?
C12 C8 . 1.372(7) ?
C12 C11 . 1.376(7) ?
C12 F1B . 1.262(8) ?
C8 C7 . 1.511(6) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.381(7) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.376(8) ?
C11 H11 . 0.9500 ?
C6 C1 . 1.505(6) ?
C1 C2 . 1.380(6) ?
C2 H2A . 0.9500 ?
C2 C3 . 1.384(7) ?
C2 F1A . 1.327(6) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.369(7) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.381(6) ?
C5 H5 . 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_D
_geom_hbond_site_symmetry_H
_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
N2 H2 N1 ? ? ? 0.92(5) 2.16(6) 2.614(6) 109(4) yes
N2 H2 N3 . . . 0.92(5) 2.11(6) 2.622(5) 114(5) yes
C3 H3 O2 . . 3_556 0.95 2.43 3.320(6) 156 yes
C3 H3 F1B . . 3_556 0.95 2.40 3.049(8) 125 yes
C5 H5 N1 . . 2_675 0.95 2.53 3.420(6) 156 yes
C10 H10 F1A . . 4_564 0.95 2.45 3.169(7) 132 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 C6 C1 N1 . . . . 178.5(4) ?
O1 C6 C1 C2 . . . . -1.9(7) ?
N3 C8 C7 O2 . . . . 175.2(4) ?
N3 C8 C7 N2 . . . . -3.2(5) ?
N3 C9 C10 C11 . . . . -1.7(8) ?
N2 C6 C1 N1 . . . . -2.6(5) ?
N2 C6 C1 C2 . . . . 177.0(4) ?
N1 C1 C2 C3 . . . . -1.2(7) ?
N1 C1 C2 F1A . . . . 179.2(4) ?
C12 C8 C7 O2 . . . . -4.7(6) ?
C12 C8 C7 N2 . . . . 176.8(4) ?
C8 N3 C9 C10 . . . . 1.0(7) ?
C8 C12 C11 C10 . . . . 0.6(8) ?
C9 N3 C8 C12 . . . . 0.6(7) ?
C9 N3 C8 C7 . . . . -179.4(4) ?
C9 C10 C11 C12 . . . . 0.9(7) ?
C11 C12 C8 N3 . . . . -1.3(7) ?
C11 C12 C8 C7 . . . . 178.6(4) ?
C7 N2 C6 O1 . . . . 6.0(7) ?
C7 N2 C6 C1 . . . . -172.9(4) ?
C6 N2 C7 O2 . . . . -2.1(7) ?
C6 N2 C7 C8 . . . . 176.3(4) ?
C6 C1 C2 C3 . . . . 179.2(4) ?
C6 C1 C2 F1A . . . . -0.4(7) ?
C1 N1 C5 C4 . . . . 0.2(6) ?
C1 C2 C3 C4 . . . . 0.0(7) ?
C2 C3 C4 C5 . . . . 1.2(7) ?
C3 C4 C5 N1 . . . . -1.3(7) ?
C5 N1 C1 C6 . . . . -179.3(4) ?
C5 N1 C1 C2 . . . . 1.1(6) ?
F1B C12 C8 N3 . . . . -175.0(6) ?
F1B C12 C8 C7 . . . . 5.0(9) ?
F1B C12 C11 C10 . . . . 175.1(6) ?
F1A C2 C3 C4 . . . . 179.6(5) ?