#------------------------------------------------------------------------------
#$Date: 2019-02-26 05:47:57 +0200 (Tue, 26 Feb 2019) $
#$Revision: 213850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/15/2021525.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_2021525
loop_
_publ_author_name
'Moreno-Fuquen, Rodolfo'
'Arango-Daravi\~na, Kevin'
'Becerra, Diana'
'Castillo, Juan-Carlos'
'Kennedy, Alan R.'
'Mac\'ias, Mario A.'
_publ_section_title
;
 Catalyst- and solvent-free synthesis of
 2-fluoro-<i>N</i>-(3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-5-yl)benzamide
 through a microwave-assisted Fries rearrangement: X-ray structural and
 theoretical studies
;
_journal_coeditor_code           YO3062
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619002572
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C10 H9 F N4 O S'
_chemical_formula_moiety         'C10 H9 F N4 O S'
_chemical_formula_sum            'C10 H9 F N4 O S'
_chemical_formula_weight         252.27
_chemical_name_systematic
(5-Amino-3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-1-yl)(2-fluorophenyl)methanon
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                94.487(9)
_cell_angle_beta                 108.668(11)
_cell_angle_gamma                97.565(9)
_cell_formula_units_Z            2
_cell_length_a                   7.6599(9)
_cell_length_b                   7.8079(8)
_cell_length_c                   10.0140(12)
_cell_measurement_reflns_used    5358
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4530
_cell_measurement_theta_min      3.5530
_cell_volume                     557.83(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3072
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Agilent SuperNova Dual Source diffractometer with an Atlas detector'
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12256
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         2.846
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0563P)^2^+0.4216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                2107
_reflns_number_total             2450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yo3062sup1.cif
_cod_data_source_block           Compound_3
_cod_database_code               2021525
_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   0.897
_shelx_estimated_absorpt_t_max   0.939
_shelx_hkl_file
;
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   0   0  -3 1776.01 118.335   1
   0   0  -3 1743.62 158.071   5
   0   0   3 1936.33 113.076   9
   0   0  -3 1816.82 126.432  11
   0   0   3 1916.25 128.721  11
   0   0  -3 1076.70 70.4298   3
   0   0  -3 1924.16 121.150   8
   0   0   3 1538.56 114.930   7
   0   0   3 1899.12 143.467   2
   0   0   4 128.317 35.2440   9
   0   0   4 104.539 37.7143   2
   0   0  -4 133.985 39.3189   1
   0   0  -4 107.629 22.8103   3
   0   0  -4 164.331 60.5181   5
   0   0   4 180.490 50.3466  11
   0   0   4 127.593 40.9827   7
   0   0  -4 170.048 41.0420   8
   0   0  -4 147.428 42.9514  11
   0   0   5 423.107 67.6373   9
   0   0  -5 395.514 71.1819   1
   0   0  -5 370.762 71.4760  11
   0   0   5 440.395 89.1351   2
   0   0  -5 325.839 39.1907   3
   0   0   5 404.699 71.7264   7
   0   0   5 434.244 80.5963  11
   0   0  -5 437.981 72.9054   8
   0   0  -5 369.055 93.7335   5
   0   0  -6 595.776 100.688   1
   0   0   6 485.847 93.0410   7
   0   0  -6 654.611 110.794  11
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   0   0  -6 554.980 44.2603   3
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   0   0   6 667.439 113.988  11
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   0   0   7 6035.73 354.558   7
   0   0  -7 6184.68 374.297  11
   0   0   7 5535.05 305.865   9
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   0   0  -7 6250.63 353.340   1
   0   0  -8 304.420 81.7531   1
   0   0  -8 127.697 52.5333  10
   0   0   8 244.600 79.6662  11
   0   0  -8 406.955 132.322   5
   0   0  -8 89.3371 30.2350   8
   0   0   8 133.535 44.9244   9
   0   0   8 171.334 64.3688   7
   0   0  -8 219.570 75.9569  11
   0   0  -9 228.694 74.5162   1
   0   0  -9 47.3830 18.1916   8
   0   0  -9 162.524 68.2184  11
   0   0   9 153.867 69.0215  11
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   0   0 -10 1180.11 170.104   1
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   0   0  11 1798.53 244.752  11
   0   0 -12 162.967 107.054   5
   0   0  12 177.927 89.4464   6
   0   1 -12 1763.91 336.565   5
   0  -1  12 2205.10 333.438   6
   0   1 -11 150.085 60.1913   1
   0  -1  11 89.1675 44.3826  11
   0   1 -11 129.131 105.064   5
   0  -1  10 2633.84 277.228  11
   0   1 -10 2499.10 361.422   5
   0   1 -10 2706.10 281.468   1
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   0   1  -8 4021.15 316.919   1
   0  -1   8 3847.80 298.291   7
   0   1  -7 19357.1 722.956  11
   0   1  -7 20705.3 770.400   1
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   0  -1   7 17474.9 565.012   9
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   0   1  -6 622.491 98.7063  11
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   0  -1   6 661.524 68.0155   9
   0  -1   6 634.369 101.722   7
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   0  -1   4 7813.72 322.717  11
   0  -1   4 7993.80 267.027   3
   0   1  -4 8365.62 400.256   5
   0   1  -4 7020.31 314.368   7
   0  -1   3 142663. 3510.79   2
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   0   1   5 5435.59 306.827   9
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   0   1   7 16976.3 663.269  11
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   0  -1  -7 16885.2 561.967   1
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   0   1   8 8951.39 493.959  11
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   0   1   9 5178.17 393.999  11
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   0  -1 -10 378.004 86.2648   1
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   0   2 -10 1599.63 278.119   5
   0   2 -10 1812.45 250.996   1
   0  -2  10 1731.89 270.510   6
   0  -2  10 1959.43 235.958  11
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   0  -2   6 26413.2 1036.83   5
   0  -2   6 28881.9 913.767  11
   0  -2   6 27981.7 817.284   3
   0   2  -6 28233.0 920.986   7
   0   2  -6 28168.3 1043.33   5
   0  -2   6 28763.8 1038.68   2
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   0   2  -6 26305.8 880.098  11
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   0  -2   4 4223.71 244.051   7
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   0  -2   4 3758.29 203.502   3
   0  -2   4 3645.57 217.300  11
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   0   2  -3 155019. 3340.33   9
   0   2  -3 156085. 3521.01   7
   0   2  -3 158812. 3509.52  11
   0  -2   3 154723. 3546.21   5
   0  -2   3 165519. 3487.55   3
   0   2  -3 163014. 3553.01   5
   0  -2   3 156848. 3526.44   7
   0  -2   3 157805. 3580.12   2
   0  -2   2 281558. 5968.61   7
   0   2  -2 237877. 5840.00   9
   0  -2   2 265705. 5979.50   2
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   0  -2   2 254846. 5931.17  11
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   0  -2   1 116951. 2857.25   7
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   0   2  -1 122307. 2826.43   9
   0  -2   1 131075. 2804.66   5
   0  -2   1 121462. 2823.68   9
   0  -2   0 125043. 2835.16   4
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   0  -2  -2 19439.9 641.607   5
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   0   2   3 2729.94 206.955  11
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   0  -2  -4 1082.10 87.7401   1
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   0  -2  -4 1060.81 151.660   5
   0   2   4 1122.38 94.2999   1
   0   2   4 1071.54 145.357   9
   0   2   4 1059.80 117.570  10
   0   2   5 4632.29 313.027  11
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   0  -2  -7 3776.18 372.197   5
   0  -2  -8 1496.79 143.505   1
   0   2   8 1679.34 218.582  11
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   0   2   8 804.232 158.136   9
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   0   2   9 2994.71 315.294  11
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   0  -3  11 60.3943 48.5155  11
   0   3 -11 170.094 113.126   5
   0   3 -11 133.164 103.666   1
   0   3 -10 1303.85 249.404   5
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   2  -7  -6 564.444 124.044   5
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   3   2   2 329.056 82.0918   8
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   3   2   3 642.166 120.440   9
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   3   2   4 16909.5 505.372   7
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   3   2   4 15116.4 695.513   9
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   3   2   4 15431.9 600.570   2
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   3   2   5 3395.02 265.538   2
   3   2   6 149.766 35.5072   7
   3   2   6 196.857 68.9363   2
   3   2   6 137.779 35.8947   7
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   3   2   7 98.9724 35.8774   7
   3   2   7 114.469 63.8492   6
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   3   3 -11 73.0700 58.0117   4
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   3   3   7 1532.00 198.994   6
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   3   4 -11 1887.78 313.595   1
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   3   4  -8 6511.94 486.961   7
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   3   4  -8 5906.05 482.232   4
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   3   4  -7 3566.16 354.732   4
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   3   4   4 4071.87 379.384  10
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   3   4   5 166.029 48.1073   6
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   3   4   6 2492.31 271.578   8
   3   4   7 75.6552 51.6440  11
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   3   4   7 108.062 57.3555   8
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   3   5 -11-9.54560 15.4100   7
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   3   5  -7 550.000 108.242   9
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   3   5   5 344.528 86.1506   7
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   3   5   6 529.832 110.539   7
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   3   5   6 432.469 112.677   8
   3   5   7 667.703 165.912  11
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   3   6 -10 139.827 99.5491   4
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   3   6   5 450.763 111.631   7
   3   6   5 563.867 163.501  10
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   3   7  -8 130.595 86.2846   4
   3   7  -8 245.467 107.745   7
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   4  -8   5 107.522 77.0384   3
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   4  -7  -8 439.907 144.802   3
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   4  -7  -6 330.388 105.144   1
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   4  -7   6 1183.31 252.753   3
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   4  -6  -9 431.012 131.096   5
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   4  -5  -7 531.547 119.015   1
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   4  -5  -5 6073.18 464.934   3
   4  -5  -5 6948.09 383.203   5
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   4  -5  -4 4781.52 301.675   4
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   4  -5   4 35.3033 34.3437   6
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   4  -5   5 763.371 173.503   6
   4  -5   5 1041.55 209.818   3
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   4  -5   6 163.187 80.4848   6
   4  -5   6 187.050 92.5439   3
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   4  -5   7 1168.55 229.710   6
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   4  -5   8 1674.91 290.225   6
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   4  -4 -11 468.785 155.381   5
   4  -4 -11 497.431 137.455   1
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   4  -4 -10 1072.51 221.054   5
   4  -4 -10 1136.10 197.079   1
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   4  -4  -9 458.477 102.885   3
   4  -4  -9 512.083 136.051   5
   4  -4  -9 476.056 124.525   1
   4  -4  -8 105.580 47.2233   5
   4  -4  -8 167.880 74.7413   1
   4  -4  -8 29.6272 27.3870   3
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   4  -4  -7 203.632 79.2012   5
   4  -4  -7 125.897 56.1075   3
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   4  -4  -7 159.016 65.8856   1
   4  -4  -6 6673.25 440.490   1
   4  -4  -6 6952.97 421.656   5
   4  -4  -6 6173.95 427.717   3
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   4  -4  -5 12812.4 589.422   4
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   4  -4  -5 12491.4 608.964   1
   4  -4  -5 11474.0 622.015   3
   4  -4  -5 12807.9 561.492   5
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   4  -4  -4 834.637 147.106   1
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   4  -4  -4 603.369 107.506   4
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   4  -4  -4 1001.34 175.656   3
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   4  -4  -3 4014.07 311.663   1
   4  -4  -3 3836.20 345.270   3
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   4   2   5 200.389 81.1986   8
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   4   2   6 841.168 141.324  11
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   4   2   7 89.1337 33.2351  11
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   4   3 -12-3.27058 34.4225   4
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   4   3 -11 41.8776 18.0376   4
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   4   3  -9 6.92327 13.0864   4
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   4   3  -8 687.939 158.200   1
   4   3  -7 1258.32 208.916   7
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   4   3  -7 1955.63 262.404   1
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   4   7  -6 13.8281 26.0203   4
   4   7  -6 41.0202 30.0776   7
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   4   8  -3 30.6059 34.2831   7
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   5  -9  -3-12.3386 46.2884   3
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   5  -9  -1 95.3427 61.6124   3
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   5  -9   0 40.8261 45.5488   3
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   5  -9   1-41.0417 72.8111   3
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   5  -8  -5 153.227 85.5615   1
   5  -8  -5 75.9770 52.7402   3
   5  -8  -4 467.873 146.711   1
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   5  -8  -4 471.087 158.610   3
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   5  -3   5 2865.06 328.493   6
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   5  -3   6 3674.56 398.535   6
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   5  -3   7 3586.77 401.927   6
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   5  -3   8 75.4273 56.7827   6
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   5  -2 -12 1661.84 319.583   4
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   5  -1  -6 293.080 93.3653   4
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   5  -1  -5 26722.8 1031.67   4
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   5  -1   5 668.487 132.515   9
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   5  -1   6 1944.90 264.487   6
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   5  -1   7 1044.31 203.078   6
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   5  -1   8 160.720 86.1478   6
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   5   0 -12 3627.21 466.021   4
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   5   0  -7 176.006 69.2470   1
   5   0  -7 88.2589 54.1536   4
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   5   0   3 1475.39 126.981  11
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   5   0   4 1728.76 217.483   6
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   5   0   4 1571.85 228.351   8
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   5   0   5 544.664 128.560   6
   5   0   5 460.859 57.4353  11
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   5   0   5 823.866 173.341   8
   5   0   6 401.931 110.469   6
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   5   0   7 24.4317 9.30999   6
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   5   0   8 3355.94 384.942   6
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   5   1 -12 367.114 147.952   4
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   5   1 -12 251.144 120.024   5
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   5   1 -12 137.956 39.9388   1
   5   1 -11 622.772 177.473   4
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   5   1 -11 566.192 160.522   1
   5   1 -10 66.5941 85.1789   4
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   5   1 -10 23.5098 51.2937   1
   5   1  -9 75.5470 57.3614   4
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   5   1  -9 52.7271 36.9961   1
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   5   1  -8 57.7083 73.6537   4
   5   1  -8 132.061 59.2871   1
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   5   1  -7 578.274 149.948   4
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   5   1  -7 870.452 164.381   1
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   5   1  -6 3713.33 336.697   1
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   5   1  -6 3093.62 327.187   4
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   5   1  -5 7341.25 468.943   1
   5   1  -5 6744.84 333.762  10
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   5   1  -5 6801.09 478.216   4
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   5   1  -4 29260.3 1064.30  11
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   5   1  -4 28159.0 1027.81   1
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   5   1  -4 28510.3 1102.65   4
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   6  -2 -11 1001.09 241.533   4
   6  -2 -11 913.875 204.650   1
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   6  -2 -10 929.674 211.094   4
   6  -2 -10 1377.34 243.193   1
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   6  -2  -9 404.735 128.616   4
   6  -2  -9 356.431 113.290   1
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   6  -2  -8 3916.58 384.643   1
   6  -2  -8 4552.46 281.123   8
   6  -2  -8 3855.60 395.422   4
   6  -2  -7 870.352 173.492   4
   6  -2  -7 987.838 182.672   1
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   6  -2  -7 913.325 129.477   8
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   6  -2  -6 2397.27 216.416   8
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   6   2 -10 60.7320 72.2891   4
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   7  -6  -4 186.907 87.1547   1
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   7  -6  -2-47.0676 60.1181   1
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   7  -5  -6 53.6742 48.5527   4
   7  -5  -6 17.5705 26.2927   1
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   7  -5  -4 158.313 64.5367   4
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   7  -5  -2 38.7917 26.0393   4
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   7  -5   0 1150.39 180.115   4
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   7  -4 -10 974.844 213.265   1
   7  -4  -9 1600.06 271.863   4
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   7  -4  -9 1907.43 298.781   1
   7  -4  -8 176.433 82.9086   4
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   7  -4  -8 124.348 61.7332   1
   7  -4  -7 941.271 194.594   4
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   7  -4  -7 994.390 200.062   1
   7  -4  -6 789.075 178.111   1
   7  -4  -6 873.334 173.947   4
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   7  -4  -5-18.5217 9.68881   1
   7  -4  -5 7.26830 28.7964   4
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   7  -4  -4 6388.00 484.400   1
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   7  -4  -4 5494.78 422.590   4
   7  -4  -3 2888.42 314.541   1
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   7  -4  -3 2260.82 259.012   4
   7  -4  -2 644.181 135.631   4
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   7  -4  -2 261.692 85.2938  11
   7  -4  -2 696.141 156.456   1
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   7   0   3 2652.92 387.635   4
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   7   0   5 474.366 153.462   8
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   7   1 -10 1563.40 279.410   1
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   7   1  -9 3762.43 419.476   1
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   7   1  -9 3319.27 422.895   4
   7   1  -8 1976.16 289.616   1
   7   1  -8 1654.30 285.584   4
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   7   1  -7 3265.72 362.491   1
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   7   1  -7 2849.37 364.945   4
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   7   1  -5 282.092 91.7820   1
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   7   1  -4 28130.5 1085.78   1
   7   1  -4 26072.6 1196.95   4
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   7   1  -3 4399.09 355.522   1
   7   1  -3 4577.02 449.638   4
   7   1  -3 4618.41 411.276   8
   7   1  -2 675.017 167.786   4
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   7   1  -2 1078.64 160.246   1
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   7   1  -2 892.973 177.413   8
   7   1  -1 39.0187 43.3558   4
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   7   1  -1 117.440 53.2903   1
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   7   1  -1 28.8223 18.6495   8
   7   1   0 38.1671 46.2574   4
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   7   1   0 41.0202 51.3451  11
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   7   1   0 37.2374 14.7180   8
   7   1   0 101.086 47.2393   1
   7   1   1 234.268 115.727   4
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   7   1   1 53.0319 36.5297   1
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   7   1   1 213.651 94.4234   8
   7   1   2 336.958 142.908   4
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   7   1   2 197.418 99.9406   8
   7   1   3 170.426 94.8260   4
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   7   1   3 265.924 106.975   8
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   7   1   4 119.506 85.3792   8
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   7   2 -11 308.985 113.859   1
   7   2 -10 617.416 179.795   4
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   7   2 -10 247.102 87.7574   1
   7   2  -9 150.596 79.8557   4
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   7   2  -9 90.9465 73.2936   1
   7   2  -8 456.193 146.968   4
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   7   2  -8 374.881 83.5885  10
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   7   2  -8 414.440 147.753   1
   7   2  -7 1592.58 279.468   4
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   7   2  -7 1766.87 195.233  10
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   7   2  -7 1474.63 250.388   1
   7   2  -6 146.985 77.3470   1
   7   2  -6 225.011 88.7089   4
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   7   2  -6 77.1728 28.1199  10
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   7   2  -5 2491.39 304.890   1
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   7   2  -4 576.023 138.980   1
   7   2  -4 608.745 171.018   4
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   7   2  -4 620.621 133.703  10
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   7   2  -3 1337.58 252.943   4
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   7   2  -3 1542.54 218.368  10
   7   2  -3 1659.20 218.938   1
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   7   2  -2 2880.84 269.772   1
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   7   2  -1 510.781 171.675   4
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   7   2  -1 488.124 104.605   1
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   7   2   0 3337.77 421.551   4
   7   2   0 3940.52 411.033   8
   7   2   0 3368.50 255.092   1
   7   2   1-54.0384 13.5210   4
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   7   2   1 45.4842 45.2082   8
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   7   2   2 1971.29 301.010   8
   7   2   3 974.437 253.429   4
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   7   3 -10 734.672 203.315   1
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   7   3  -9 2175.21 329.646   1
   7   3  -9 2630.50 391.807   4
   7   3  -8-18.8178 10.8066   4
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   7   3  -8 39.8278 41.0138  10
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   7   3  -8 102.707 60.8953   1
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   7   3  -7 3069.42 374.281   1
   7   3  -7 3319.99 302.492  10
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   7   3  -7 3005.04 401.530   4
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   7   3  -6 3843.69 394.878   1
   7   3  -6 4065.03 350.163  10
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   7   3  -5 131.082 73.6919   4
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   7   3  -5 159.162 69.2453  10
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   7   3  -5 266.941 93.5682   1
   7   3  -4 911.207 174.279   1
   7   3  -4 994.800 224.681   4
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   7   3  -4 1008.95 183.084  10
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   7   3  -3 949.628 162.846   1
   7   3  -3 889.452 212.490   4
   7   3  -3 914.840 173.796  10
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   7   3  -2 1370.69 267.290   4
   7   3  -2 1190.53 212.840  10
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   7   3  -1 635.723 185.967   4
   7   3  -1 668.030 119.109   1
   7   3  -1 592.321 154.121  10
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   7   3  -1 748.152 182.662   8
   7   3   0 1018.61 249.073   4
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   7   3   0 1077.73 135.335   1
   7   3   0 1045.41 227.841   8
   7   3   1 1944.89 345.557   4
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   7   3   1 1829.26 290.968   8
   7   3   2 1606.09 315.100   4
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   7   3   2 1811.84 299.093   8
   7   3   3-65.6774 54.1665   4
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   7   3   3 44.2526 49.1904   8
   7   4  -9 113.928 64.1983   4
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   7   4  -9 308.707 130.579   1
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   7   4  -8 668.228 199.669   4
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   7   4  -8 453.295 160.313   1
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   7   4  -7 143.586 80.2602   4
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   7   4  -7 208.487 84.4928  10
   7   4  -7 188.329 85.5421   1
  -7  -4   7 82.4562 74.0377   9
   7   4  -6 1927.73 271.455   7
   7   4  -6 2174.78 355.133   4
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   7   4  -6 2467.24 292.801  10
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   7   4  -6 1953.68 287.438   1
   7   4  -5 496.565 151.035   4
   7   4  -5 577.112 135.970   7
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   7   4  -5 673.241 156.717  10
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   7   4  -5 565.389 145.411   1
   7   4  -4 574.583 169.282   4
   7   4  -4 514.546 127.966   7
   7   4  -4 624.096 149.817  10
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   7   4  -4 509.537 136.992   1
   7   4  -3-44.8277 88.0367   4
   7   4  -3 6.76094 17.6749   7
   7   4  -3 31.1053 49.9470  10
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   7   4  -3-0.22139 42.8486   1
   7   4  -2 2405.50 375.966   4
   7   4  -2 2325.86 247.129   7
   7   4  -2 2694.51 337.655  10
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   7   4  -2 2389.48 263.385   1
   7   4  -1 2865.50 262.481   7
   7   4  -1 3510.76 405.308  10
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   7   4  -1 3305.67 275.954   1
   7   4  -1 3049.57 428.335   4
   7   4   0 885.217 236.040   4
   7   4   0 793.775 193.931  10
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   7   4   0 647.548 176.798   8
   7   4   1 175.569 103.741   4
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   7   4   1 231.530 93.1631   8
   7   4   2 1015.49 268.411   4
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   7   4   2 785.705 200.242   8
   7   5  -8 324.420 137.012   4
   7   5  -8 40.7639 49.7508   7
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   7   5  -8 76.8347 39.8731   1
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   7   5  -7 35.0527 41.8268   4
   7   5  -7-3.42713 37.7922   7
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   7   5  -7 13.0951 44.2446   1
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   7   5  -6 300.444 131.161   4
   7   5  -6 131.624 84.2956   7
   7   5  -6 393.548 126.244  10
   7   5  -6 191.013 97.2499   1
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   7   5  -5 1158.28 256.077   4
   7   5  -5 955.423 190.189   7
   7   5  -5 1343.68 232.246  10
   7   5  -5 1004.69 204.095   1
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   7   5  -4 772.285 213.078   4
   7   5  -4 777.777 162.901   7
   7   5  -4 969.624 205.443  10
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   7   5  -4 808.964 174.863   1
   7   5  -3 92.3037 83.2701   4
   7   5  -3 188.244 76.4719   7
   7   5  -3 87.1790 25.8034  10
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   7   5  -3 250.867 80.3165   1
   7   5  -2 192.889 81.9889   1
   7   5  -2 78.7217 18.1169   4
   7   5  -2 60.0748 50.9673   7
   7   5  -2 150.342 78.0642  10
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   7   5  -1 449.897 174.521   4
   7   5  -1 147.954 84.3541  10
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   7   5   0-67.0903 89.3723   4
   7   5   0 7.08757 56.7651  10
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   7   5   0-62.0131 35.1516   8
   7   6  -4 358.201 144.767   4
   7   6  -4 344.432 110.866   7
   7   6  -4 129.169 64.5864   1
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   8  -6  -6 738.191 205.080   1
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   8  -6  -5 358.349 124.670   1
   8  -6  -4 116.742 73.6481   1
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   8  -6  -2 18.2246 46.2426   1
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   8  -5  -7 229.098 104.511   4
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   8  -5  -6 53.7208 33.3494   4
   8  -5  -6-78.5122 58.0732   1
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   8  -5  -5 1133.06 196.540   4
   8  -5  -5 961.666 195.224   1
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   8  -5  -4 166.141 72.9218   4
   8  -5  -4 208.647 90.2712   1
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   8  -5  -3 593.563 152.523   1
   8  -5  -3 627.339 138.975   4
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   8  -5  -2 326.197 103.633   4
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   8  -5  -2 379.015 130.858   1
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   8  -5  -1 141.380 63.8046   1
   8  -5  -1 133.847 50.8452   4
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   8  -5   0 337.999 107.928   1
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   8  -4  -8 207.528 102.647   4
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   8  -4  -8 299.959 119.515   1
   8  -4  -7 68.0540 34.5788   1
   8  -4  -7 47.8705 60.0438   4
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   8  -4  -6 1122.17 215.023   1
   8  -4  -6 827.059 177.076   4
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   8  -4  -5 413.314 106.106   8
   8  -4  -5 516.712 137.181   4
   8  -4  -5 483.636 141.590   1
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   8  -4  -4 1131.21 185.858   8
   8  -4  -4 853.204 174.668   4
   8  -4  -4 1002.69 208.471   1
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   8  -4  -3 1343.59 216.899   8
   8  -4  -3 1264.13 211.231   4
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   8  -4  -3 1143.37 205.650   1
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   8  -4  -2 121.963 59.0748   4
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   8  -4  -2 58.3390 43.5794   1
   8  -4  -1 496.179 127.525   4
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   8  -4  -1 436.915 130.481   1
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   8  -4   0 89.9390 30.1627   4
   8  -4   0 29.6431 41.6584   1
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   8  -4   1 901.005 194.463   4
   8  -4   1 709.781 157.041   1
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   8  -3  -9 160.525 108.274   4
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   8  -3  -9 293.719 116.132   1
  -8   3   9 129.117 88.8814   9
   8  -3  -8 914.192 206.735   4
  -8   3   8 891.016 215.558  11
   8  -3  -8 1139.23 227.005   1
  -8   3   8 861.891 210.193   9
   8  -3  -7 433.591 139.720   4
  -8   3   7 342.224 125.221  11
   8  -3  -7 217.588 81.3227   1
  -8   3   7 324.931 123.576   9
   8  -3  -7 404.981 107.125   8
   8  -3  -6 944.203 199.050   4
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  -8   3   6 1019.93 223.113   9
   8  -3  -6 956.356 196.166   1
   8  -3  -6 1040.79 172.822   8
   8  -3  -5 3057.45 345.409   1
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   8  -3  -5 2829.30 341.001   4
   8  -3  -5 3285.50 324.405   8
   8  -3  -4 80.3422 50.3820   1
   8  -3  -4 283.854 104.885   4
  -8   3   4 67.8862 32.2539  11
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   8  -3  -4 248.768 91.0321   8
   8  -3  -3 10.0643 13.0895   4
   8  -3  -3 35.5845 21.6639   1
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   8  -3  -3-0.49889 21.1946   8
   8  -3  -2 2342.22 283.950   1
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   8  -3  -2 2542.05 318.198   4
   8  -3  -2 2885.71 332.115   8
   8  -3  -1 231.482 96.6629   4
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   8  -3  -1 44.6354 41.5765   1
   8  -3  -1 28.9470 48.3120   8
   8  -3   0 41.2054 18.5411   4
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   8  -3   0 102.947 35.1656   1
  -8   3   0-32.3059 47.5153   5
  -8   3   0 81.9386 59.8245   9
   8  -3   0 44.9058 39.9621   8
   8  -3   1 2017.50 255.886   1
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   8  -3   1 2533.35 356.104   4
  -8   3  -1 1692.51 270.055   9
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   8  -3   1 2724.82 348.180   8
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   8  -2 -10 126.979 83.5028   4
   8  -2 -10 75.0109 74.1141   1
  -8   2  10-10.5474 44.3267  11
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   8  -2  -9-4.46767 20.8652   4
   8  -2  -9 77.7501 43.7426   1
  -8   2   9 51.1690 57.4157  11
  -8   2   9 65.0366 62.0253   9
   8  -2  -8 244.745 113.023   4
  -8   2   8 159.144 63.7684  11
   8  -2  -8 271.760 116.807   1
  -8   2   8 282.989 126.495   9
   8  -2  -8 211.827 76.4324   8
   8  -2  -7 747.013 191.791   4
  -8   2   7 706.338 173.257  11
   8  -2  -7 556.715 148.724   1
  -8   2   7 551.029 175.156   9
   8  -2  -7 717.998 145.786   8
   8  -2  -6 139.057 91.5173   4
  -8   2   6 119.921 73.3321  11
   8  -2  -6 326.587 113.992   1
  -8   2   6 243.642 102.574   9
   8  -2  -6 238.298 81.7364   8
   8  -2  -5 12.8641 60.1731   4
  -8   2   5-6.77957 47.6856  11
   8  -2  -5 17.1052 24.5709   1
  -8   2   5-2.74777 38.3777   9
   8  -2  -5-4.80931 18.9000   8
   8  -2  -4 715.047 175.706   4
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  -8   2   4 1015.31 207.781   9
   8  -2  -4 948.316 181.969   1
   8  -2  -4 1114.95 197.469   8
   8  -2  -3 66.6014 50.2583   1
   8  -2  -3 91.6903 26.7428   4
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   8  -2  -3 102.165 58.9184   8
   8  -2  -2 8298.13 535.759   1
  -8   2   2 7607.54 580.683   9
   8  -2  -2 7237.74 572.192   4
   8  -2  -2 8171.15 568.239   8
   8  -2  -1 239.977 92.9967   4
  -8   2   1 121.410 58.8786  11
   8  -2  -1 565.141 128.980   1
  -8   2   1 210.851 98.9613   9
   8  -2  -1 157.948 84.4876   8
   8  -2   0 13.3349 39.5626   1
   8  -2   0 64.4199 54.9110   4
  -8   2   0 53.8307 57.4183   2
  -8   2   0-1.74909 42.3598   9
   8  -2   0-52.4189 49.9701   8
   8  -2   1 1858.34 306.648   4
  -8   2  -1 1658.83 250.202   2
   8  -2   1 1655.60 219.526   1
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   8  -1  -7 220.096 92.3233   1
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   8   0   1-11.8890 24.0415   4
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   8   1  -9 344.818 129.582   1
   8   1  -9 364.787 162.049   4
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   8   1  -8 887.190 205.047   1
   8   1  -8 996.898 234.400   4
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   8   1  -7 165.846 77.7324   1
   8   1  -7 156.950 131.436   4
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   8   1  -6 271.910 125.402   4
   8   1  -6 188.402 86.2896   1
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   8   1  -5 664.905 179.575   4
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   8   1  -4 230.062 100.017   4
   8   1  -4 174.675 81.5593   1
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   8   1  -4 266.653 105.534   8
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   8   1  -3 626.188 161.818   8
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   8   1  -2 1234.39 185.300   1
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   8   1   0 2701.90 402.151   4
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   8   1   2 890.105 208.294   8
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   8   2  -7 261.300 80.6588  10
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   8   2  -6 67.3888 48.4384   1
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   8   2  -6 111.193 57.0344  10
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   8   2  -5-78.0891 49.6625   4
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   8   2  -3 54.3709 70.2387   4
   8   2  -3-11.9158 55.0002   1
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   8   2   2 643.987 197.408   8
   8   3  -8 122.998 81.3678   4
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   8   3  -8 52.0760 90.4397   1
   8   3  -7 941.410 212.426   1
   8   3  -7 1071.78 251.531   4
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   8   3  -7 1350.08 201.930  10
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   8   3  -6 69.9185 57.2326   1
   8   3  -6 78.8596 56.6314   4
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   8   3  -5 4053.33 410.730   1
   8   3  -5 4773.74 538.010   4
   8   3  -4 224.576 120.481   4
   8   3  -4 250.066 92.2758   1
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   8   3  -4 248.655 94.8974  10
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   8   3  -3 1050.04 247.444   4
   8   3  -3 901.882 167.349   1
   8   3  -3 917.797 195.382  10
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   8   3  -3 1123.55 237.712   8
   8   3  -2 1069.06 265.656   4
   8   3  -2 919.366 159.172   1
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   8   3  -2 1354.34 267.960   8
   8   3  -1 373.481 149.358   4
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   8   3   0 117.318 95.5816   4
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   8   3   0-66.7634 95.2722   8
   8   4  -7 105.104 103.436   4
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   8   4  -7 38.9029 40.4738  10
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   8   4  -6 125.616 75.3620  10
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   8   4  -6 104.857 60.4532   1
   8   4  -5 54.7433 49.9023   1
   8   4  -5-89.1967 78.7714   4
   8   4  -5-71.2991 50.4857  10
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   8   4  -3 1270.12 299.418   4
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   8   4  -2 62.6086 13.6553   4
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   8   4  -1 2123.08 389.503   4
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   8   4  -1 2312.68 361.910   8
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   9  -5  -4-18.9624 34.3431   1
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   9  -5  -3 182.950 107.597   1
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   9  -5  -2 1005.87 211.085   1
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   9  -4  -6 484.954 154.485   4
   9  -4  -6 587.297 171.696   1
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   9  -4  -5 152.215 80.5301   8
   9  -4  -5 3.16775 36.9958   4
   9  -4  -5 65.2565 46.8493   1
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   9  -4  -4 1339.19 225.826   8
   9  -4  -4 1014.81 207.971   4
   9  -4  -4 909.638 199.176   1
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   9  -4  -3 1712.71 265.993   8
   9  -4  -3 1334.01 243.065   4
   9  -4  -3 1453.22 247.175   1
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   9  -4  -2 343.665 132.627   1
   9  -4  -2 191.538 96.0851   4
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   9  -4  -1 812.744 194.841   4
   9  -4  -1 590.612 154.402   1
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   9  -3  -7 396.458 129.802   1
   9  -3  -6 1004.66 216.543   4
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   9  -3  -6 609.080 158.906   1
   9  -3  -6 842.079 168.216   8
   9  -3  -5 388.307 121.032   1
   9  -3  -5 523.012 157.468   4
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   9  -3  -5 468.061 134.701   8
   9  -3  -4 1233.11 231.189   4
   9  -3  -4 1272.86 221.901   1
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   9  -3  -4 1382.81 240.278   8
   9  -3  -3 1269.85 244.171   4
   9  -3  -3 1000.08 192.133   1
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   9  -3  -3 1242.31 228.091   8
   9  -3  -2 358.288 133.663   4
   9  -3  -2 203.490 84.3936   1
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   9  -3  -2 243.267 88.7226   8
   9  -3  -1 232.037 104.424   4
   9  -3  -1 108.797 68.1358   1
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   9  -3  -1 179.982 71.7582   8
   9  -3   0 67.7621 52.8351   4
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   9  -3   0 57.8557 55.6040   1
   9  -3   0 153.797 88.9912   8
   9  -2  -8 451.602 156.754   4
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   9  -2  -8 587.315 172.760   1
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   9  -2  -7-36.9450 50.6849   4
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   9  -2  -7 55.0602 50.7165   1
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   9  -2  -7 14.4504 26.3012   8
   9  -2  -6 79.4093 38.2670   4
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   9  -2  -6 79.5167 61.9245   8
   9  -2  -5 661.882 185.876   4
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   9  -2  -5 566.403 140.799   8
   9  -2  -4 132.062 68.6160   1
   9  -2  -4 2.80177 34.2488   4
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   9  -2  -4 53.6325 34.5553   8
   9  -2  -3 373.074 135.933   4
   9  -2  -3 473.965 141.431   1
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   9  -2  -2 849.213 211.204   4
   9  -2  -2 696.870 160.077   1
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   9  -2  -2 1041.27 214.366   8
   9  -2  -1 941.877 218.824   4
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   9  -2  -1 632.210 152.384   1
   9  -2  -1 953.355 216.973   8
   9  -2   0 141.222 91.4930   4
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   9  -2   0 92.3404 64.2641   1
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   9  -2   0 206.240 102.483   8
   9  -2   1 33.2197 28.8178   1
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   9  -1  -8-5.73458 0.09202   4
   9  -1  -8 14.3225 38.1748   1
  -9   1   8-41.3855 57.2774  11
  -9   1   8 57.2125 69.2814   9
   9  -1  -8-34.1520 54.1155   8
   9  -1  -7 293.935 132.606   4
  -9   1   7 126.004 64.8120  11
   9  -1  -7 253.751 104.216   1
  -9   1   7 344.141 143.986   9
   9  -1  -7 144.407 70.4216   8
   9  -1  -6 511.059 170.989   4
  -9   1   6 281.720 108.719  11
   9  -1  -6 440.274 133.592   1
  -9   1   6 605.415 181.527   9
   9  -1  -6 536.740 148.537   8
   9  -1  -5 59.1285 26.0419   4
  -9   1   5-12.8233 32.4644  11
   9  -1  -5-47.8790 41.3181   1
  -9   1   5 49.1674 26.8207   9
   9  -1  -5-43.4052 56.3814   8
   9  -1  -4 2159.09 339.138   4
  -9   1   4 902.135 196.781  11
  -9   1   4 2468.17 353.492   9
   9  -1  -4 2276.08 311.798   8
   9  -1  -4 2019.99 278.620   1
   9  -1  -3 240.471 85.8703   1
   9  -1  -3 509.293 163.003   4
  -9   1   3 181.770 92.1776  11
  -9   1   3 394.189 137.347   9
   9  -1  -3 422.519 128.283   8
   9  -1  -2 49.6718 57.5523   4
   9  -1  -2 33.1396 42.5326   1
  -9   1   2-7.48861 30.8887  11
  -9   1   2 50.6080 49.2212   9
   9  -1  -2-23.6372 56.6873   8
   9  -1  -1 105.070 71.5131   4
  -9   1   1 53.4247 51.8911   2
   9  -1  -1 41.7558 44.5479   1
  -9   1   1-12.8274 41.1748   9
   9  -1  -1-17.8850 21.5848   8
   9  -1   0 3158.42 310.624   1
  -9   1   0 2600.61 367.831   9
   9  -1   0 3164.46 429.602   4
   9  -1   0 3320.08 413.160   8
  -9   1  -1 4.10650 92.5445   5
  -9   1  -1-38.7298 20.2651   9
   9   0  -8 35.6946 23.8153   4
   9   0  -8 64.2473 43.0603   1
  -9   0   8 68.4030 91.1992  11
  -9   0   8 50.8223 50.6545   9
   9   0  -8 54.2073 28.2260   8
   9   0  -7 274.239 123.801   4
   9   0  -7 168.352 66.2126   1
  -9   0   7 134.238 81.5238  11
  -9   0   7 256.475 104.269   9
   9   0  -7 72.7564 37.1939   8
   9   0  -6 228.934 120.161   4
   9   0  -6 130.082 78.2220   1
  -9   0   6 89.4790 61.0355  11
  -9   0   6 90.2127 102.333   9
   9   0  -6 115.320 73.3048   8
   9   0  -5 67.5708 20.0396   4
  -9   0   5 62.7351 43.2091  11
   9   0  -5 28.9380 49.6988   1
  -9   0   5 154.506 90.5313   9
   9   0  -5 45.1379 51.4311   8
   9   0  -4 95.9325 80.8590   4
  -9   0   4-6.83678 54.8659  11
   9   0  -4 41.4949 27.7730   1
  -9   0   4 107.355 87.8858   9
   9   0  -4 50.2237 45.2999   8
   9   0  -3 348.945 141.269   4
  -9   0   3 140.732 61.8034  11
   9   0  -3 256.989 90.7354   1
  -9   0   3 488.096 160.139   9
   9   0  -3 431.100 149.880   8
   9   0  -2 1529.20 219.694   1
   9   0  -2 1771.95 326.808   4
  -9   0   2 471.465 128.602  11
  -9   0   2 1559.55 284.304   9
   9   0  -2 2014.41 311.120   8
   9   0  -1 64.3322 52.5631   4
   9   0  -1 103.887 63.2663   1
  -9   0   1 115.289 79.6064   9
   9   0  -1 139.381 74.6991   8
   9   0   0 182.442 131.182   4
  -9   0   0 134.548 83.7507   9
   9   0   0 139.740 84.3860   8
   9   1  -8 178.994 113.987   4
   9   1  -8 61.8799 53.3635   1
  -9  -1   8 35.2006 33.4911  11
   9   1  -7-21.0909 65.5146   4
   9   1  -7 53.3319 44.3337   1
  -9  -1   7 85.0681 11.9176  11
  -9  -1   7 88.2941 70.9971   9
   9   1  -7 94.5070 75.8920   8
   9   1  -6 981.603 242.287   4
   9   1  -6 807.237 176.199   1
  -9  -1   6 486.357 152.988  11
  -9  -1   6 1004.84 233.573   9
   9   1  -6 1279.56 240.270   8
   9   1  -5 420.740 172.149   4
   9   1  -5 369.518 113.283   1
  -9  -1   5 252.423 115.344  11
  -9  -1   5 542.822 182.048   9
   9   1  -5 494.290 150.110   8
   9   1  -4 1372.02 297.943   4
  -9  -1   4 490.508 159.846  11
   9   1  -4 774.870 180.320   1
  -9  -1   4 1190.55 257.834   9
   9   1  -4 1260.91 245.544   8
   9   1  -3 782.290 218.277   4
  -9  -1   3 303.515 126.737  11
   9   1  -3 784.313 158.291   1
  -9  -1   3 812.827 206.151   9
   9   1  -3 807.295 192.232   8
   9   1  -2 1907.54 245.317   1
   9   1  -2 2207.13 373.568   4
  -9  -1   2 2264.02 345.518   9
   9   1  -2 2551.00 359.776   8
   9   1  -1 2401.94 404.301   4
  -9  -1   1 2591.45 381.026   9
   9   1  -1 2779.27 386.678   8
   9   2  -7 341.199 168.281   4
   9   2  -7 81.6606 78.1546   1
  -9  -2   7 156.720 101.575  11
   9   2  -6 298.408 144.186   4
   9   2  -6 181.747 76.6293   1
  -9  -2   6 116.318 60.9461  11
  -9  -2   6 352.901 140.019   9
   9   2  -6 389.937 144.223   8
   9   2  -5 117.497 86.3524   4
   9   2  -5 128.517 69.3605   1
  -9  -2   5 61.9293 49.0049  11
  -9  -2   5 101.653 75.1282   9
   9   2  -5 212.158 118.293   8
   9   2  -4 480.728 180.874   4
   9   2  -4 478.808 130.041   1
  -9  -2   4 293.852 120.086  11
  -9  -2   4 869.441 218.956   9
   9   2  -4 791.301 207.357   8
   9   2  -3 45.1943 53.3162   4
   9   2  -3 148.205 65.4121   1
  -9  -2   3 17.8376 62.6150   9
   9   2  -3 72.6978 58.5209   8
   9   2  -2 1629.98 337.934   4
  -9  -2   2 1669.79 313.005   9
   9   2  -2 1732.82 310.823   8
   0   0   0    0.00    0.00   0
TITL 2017Uniandes132_Mo_2509 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073   7.658092   7.806926  10.010692  94.4884 108.6569  97.5674
ZERR    2.00   0.000865   0.000803   0.001223   0.0091   0.0106   0.0089
LATT  1
SFAC C H N O F S
UNIT 20.00 16.00 8.00 2.00 2.00 2.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              19293
_shelx_res_file
;
TITL 2017Uniandes132_Mo_2509 in P-1
    shelxs_2.res
    created by SHELXL-2016/6 at 18:25:32 on 04-Oct-2017
CELL  0.71073   7.65991   7.80787  10.01398  94.48669 108.66759  97.56519
ZERR    2 0.0009 0.0008 0.0012 0.0092 0.0106 0.0090
LATT   1
SFAC C H N O F S
UNIT 20 18 8 2 2 2
LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 10
FMAP 2
PLAN 10
TEMP 25
SIZE 0.38 0.34 0.22
ACTA
CONF
HTAB
BOND $H
HTAB N7 O9
EQIV $1 x-1, y, z
HTAB C14B O9_$1
SIMU 0.001 C10A C10B C11A C12B C13A C13B C14A C14B C15A C15B
DELU 0.001 C10A C10B C11A C12B C13A C13B C14A C14B C15A C15B
DFIX 0.86 0.001 N7 H1 N7 H2
SADI 0.0001 C10A C8 C10B C8
DANG 2.377 0.001 C8 C11B
DANG 2.533 0.001 C8 C11A
DANG 2.641 0.001 C8 C15B
DANG 2.484 0.001 C8 C15A
WGHT    0.056300    0.421600
FVAR       7.43574   0.63275
S1    6    1.025152    0.259412    1.098522    11.00000    0.05036    0.06891 =
         0.03362    0.00806    0.00984    0.00070
H1    2    1.372756    0.476108    0.705301    11.00000   -1.20000
H2    2    1.495730    0.518196    0.858711    11.00000   -1.20000
PART 1
SAME C10A C11A C12A C13A C14A C15A
SAME C10B C11B C12B C13B C14B C15B
C10A  1    0.819128    0.234622    0.511472    21.00000    0.03225    0.04373 =
         0.03371    0.00642    0.01085    0.00401
C11A  1    0.766730    0.107307    0.394417    21.00000    0.03266    0.04474 =
         0.03460    0.00526    0.01066    0.00435
C12A  1    0.584578    0.048135    0.312806    21.00000    0.03285    0.06219 =
         0.03623    0.00241    0.00241    0.00449
AFIX  43
H12A  2    0.554375   -0.037357    0.235294    21.00000   -1.20000
AFIX   0
C13A  1    0.446369    0.118425    0.348263    21.00000    0.03315    0.04695 =
         0.03670    0.00311    0.00897    0.00490
AFIX  43
H13A  2    0.321606    0.079988    0.294066    21.00000   -1.20000
AFIX   0
C14A  1    0.492506    0.246279    0.464451    21.00000    0.03275    0.04647 =
         0.03601    0.00366    0.00996    0.00439
AFIX  43
H14A  2    0.399095    0.295157    0.486343    21.00000   -1.20000
AFIX   0
C15A  1    0.678100    0.300517    0.547418    21.00000    0.03248    0.04540 =
         0.03483    0.00475    0.01043    0.00389
AFIX  43
H15A  2    0.708397    0.381670    0.627779    21.00000   -1.20000
AFIX   0
F1A   5    0.912077    0.050370    0.361543    21.00000    0.05177    0.06319 =
         0.04466   -0.00487    0.01548    0.01823
PART 2
C10B  1    0.817471    0.237668    0.514364   -21.00000    0.03238    0.04412 =
         0.03399    0.00599    0.01075    0.00403
C11B  1    0.798108    0.116836    0.399442   -21.00000    0.02080    0.05444 =
         0.03358    0.00888    0.00788   -0.00143
AFIX  43
H11B  2    0.903845    0.091889    0.380400   -21.00000   -1.20000
AFIX   0
C12B  1    0.622037    0.032392    0.312189   -21.00000    0.03290    0.04620 =
         0.03583    0.00377    0.00979    0.00489
AFIX  43
H12B  2    0.612361   -0.055916    0.241001   -21.00000   -1.20000
AFIX   0
C13B  1    0.464368    0.076698    0.329217   -21.00000    0.03308    0.04657 =
         0.03624    0.00297    0.00955    0.00495
AFIX  43
H13B  2    0.347918    0.018856    0.269960   -21.00000   -1.20000
AFIX   0
C14B  1    0.476476    0.206472    0.433541   -21.00000    0.03268    0.04621 =
         0.03580    0.00354    0.00999    0.00444
AFIX  43
H14B  2    0.368949    0.241264    0.442838   -21.00000   -1.20000
AFIX   0
C15B  1    0.651937    0.285553    0.525445   -21.00000    0.03261    0.04532 =
         0.03484    0.00470    0.01044    0.00409
F1B   5    0.686272    0.416329    0.635983   -21.00000    0.05619    0.06171 =
         0.05406   -0.00051    0.02478    0.01526
PART 0
N3    3    0.965335    0.260501    0.817645    11.00000    0.03656    0.04708 =
         0.03377    0.00424    0.01186   -0.00193
N4    3    1.076291    0.327134    0.740146    11.00000    0.03191    0.04791 =
         0.03389    0.00125    0.01030   -0.00325
C5    1    1.252915    0.399811    0.834322    11.00000    0.03223    0.04754 =
         0.04178    0.00032    0.00768   -0.00026
N6    3    1.258078    0.383597    0.964900    11.00000    0.03554    0.05717 =
         0.03960    0.00206    0.00654   -0.00081
N7    3    1.390754    0.474417    0.794442    11.00000    0.03487    0.08925 =
         0.04448    0.00003    0.00882   -0.01582
C2    1    1.080727    0.300353    0.947500    11.00000    0.03616    0.04581 =
         0.03769    0.00470    0.00900    0.00208
C8    1    1.017846    0.310171    0.592868    11.00000    0.03416    0.04087 =
         0.03751    0.00496    0.01366    0.00544
O9    4    1.128662    0.354915    0.533421    11.00000    0.03730    0.06756 =
         0.04353    0.00640    0.01844    0.00118
C18   1    0.783010    0.164260    1.018599    11.00000    0.05313    0.07429 =
         0.04903    0.00588    0.02200   -0.00621
AFIX 137
H18A  2    0.724733    0.160853    1.090360    11.00000   -1.50000
H18B  2    0.773136    0.047986    0.974666    11.00000   -1.50000
H18C  2    0.721750    0.233088    0.948057    11.00000   -1.50000
REM #####
REM #####
AFIX   0
HKLF 4
REM  2017Uniandes132_Mo_2509 in P-1
REM R1 =  0.0424 for    2107 Fo > 4sig(Fo)  and  0.0491 for all    2450 data
REM    225 parameters refined using    159 restraints
END
WGHT      0.0428      0.2517
REM Instructions for potential hydrogen bonds
HTAB N7 O9
EQIV $2 -x+3, -y+1, -z+2
HTAB N7 N6_$2
HTAB C14B O9_$1
REM Highest difference peak  0.273,  deepest hole -0.218,  1-sigma level  0.044
Q1    1   0.8892  0.2646  0.5423  11.00000  0.05    0.27
Q2    1   1.0340  0.2924  1.0056  11.00000  0.05    0.23
Q3    1   1.1592  0.3635  0.7842  11.00000  0.05    0.19
Q4    1   1.1744  0.3530  0.9683  11.00000  0.05    0.18
Q5    1   1.0615  0.2949  0.6788  11.00000  0.05    0.16
Q6    1   1.0053  0.2709  0.8771  11.00000  0.05    0.15
Q7    1   1.3585  0.4206  1.0169  11.00000  0.05    0.14
Q8    1   0.6961  0.2537  1.0619  11.00000  0.05    0.14
Q9    1   0.5082  0.1369  0.3052  11.00000  0.05    0.14
Q10   1   1.2742  0.3603  0.9090  11.00000  0.05    0.14
;
_shelx_res_checksum              73527
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S S1 1.02515(8) 0.25941(8) 1.09852(5) 0.05278(19) Uani d 1 . .
H H1 1.373(3) 0.476(3) 0.7053(6) 0.063 Uiso d 1 . .
H H2 1.4957(16) 0.518(3) 0.8587(18) 0.063 Uiso d 1 . .
C C10A 0.8191(3) 0.2346(10) 0.5115(8) 0.0367(4) Uani d 0.633(3) A 1
C C11A 0.7667(7) 0.1073(11) 0.3944(7) 0.0377(5) Uani d 0.633(3) A 1
C C12A 0.5846(5) 0.0481(9) 0.3128(7) 0.0465(12) Uani d 0.633(3) A 1
H H12A 0.554375 -0.037357 0.235294 0.056 Uiso calc 0.633(3) A 1
C C13A 0.4464(5) 0.1184(5) 0.3483(4) 0.0399(5) Uani d 0.633(3) A 1
H H13A 0.321606 0.079988 0.294066 0.048 Uiso calc 0.633(3) A 1
C C14A 0.4925(5) 0.2463(5) 0.4645(4) 0.0391(4) Uani d 0.633(3) A 1
H H14A 0.399095 0.295157 0.486343 0.047 Uiso calc 0.633(3) A 1
C C15A 0.6781(2) 0.3005(7) 0.5474(5) 0.0380(4) Uani d 0.633(3) A 1
H H15A 0.708397 0.381670 0.627779 0.046 Uiso calc 0.633(3) A 1
F F1A 0.9121(3) 0.0504(3) 0.3615(2) 0.0532(6) Uani d 0.633(3) A 1
C C10B 0.8175(4) 0.2377(16) 0.5144(14) 0.0371(4) Uani d 0.367(3) A 2
C C11B 0.7981(9) 0.1168(17) 0.3994(10) 0.0371(16) Uani d 0.367(3) A 2
H H11B 0.903845 0.091889 0.380400 0.045 Uiso calc 0.367(3) A 2
C C12B 0.6220(13) 0.0324(17) 0.3122(13) 0.0390(5) Uani d 0.367(3) A 2
H H12B 0.612361 -0.055916 0.241001 0.047 Uiso calc 0.367(3) A 2
C C13B 0.4644(11) 0.0767(9) 0.3292(7) 0.0394(5) Uani d 0.367(3) A 2
H H13B 0.347918 0.018856 0.269960 0.047 Uiso calc 0.367(3) A 2
C C14B 0.4765(9) 0.2065(9) 0.4335(7) 0.0389(4) Uani d 0.367(3) A 2
H H14B 0.368949 0.241264 0.442838 0.047 Uiso calc 0.367(3) A 2
C C15B 0.6519(3) 0.2856(12) 0.5254(8) 0.0380(4) Uani d 0.367(3) A 2
F F1B 0.6863(5) 0.4163(5) 0.6360(4) 0.0557(11) Uani d 0.367(3) A 2
N N3 0.9653(2) 0.2605(2) 0.81764(16) 0.0400(4) Uani d 1 . .
N N4 1.0763(2) 0.3271(2) 0.74015(16) 0.0392(4) Uani d 1 . .
C C5 1.2529(3) 0.3998(3) 0.8343(2) 0.0426(4) Uani d 1 . .
N N6 1.2581(2) 0.3836(2) 0.96490(18) 0.0466(4) Uani d 1 . .
N N7 1.3908(3) 0.4744(3) 0.7944(2) 0.0603(5) Uani d 1 . .
C C2 1.0807(3) 0.3004(3) 0.9475(2) 0.0412(4) Uani d 1 . .
C C8 1.01785(18) 0.3102(2) 0.59287(17) 0.0372(4) Uani d 1 . .
O O9 1.12866(18) 0.3549(2) 0.53342(15) 0.0490(4) Uani d 1 . .
C C18 0.7830(3) 0.1643(3) 1.0186(2) 0.0593(6) Uani d 1 . .
H H18A 0.724733 0.160853 1.090360 0.089 Uiso calc 1 . .
H H18B 0.773136 0.047986 0.974666 0.089 Uiso calc 1 . .
H H18C 0.721750 0.233088 0.948057 0.089 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
S1 0.0504(3) 0.0689(4) 0.0336(3) 0.0007(3) 0.0098(2) 0.0081(2)
C10A 0.0323(6) 0.0437(8) 0.0337(8) 0.0040(6) 0.0108(6) 0.0064(6)
C11A 0.0327(8) 0.0447(10) 0.0346(9) 0.0044(8) 0.0107(7) 0.0053(7)
C12A 0.033(2) 0.062(3) 0.0362(16) 0.004(2) 0.002(2) 0.0024(16)
C13A 0.0332(7) 0.0470(10) 0.0367(9) 0.0049(7) 0.0090(7) 0.0031(7)
C14A 0.0328(6) 0.0465(9) 0.0360(9) 0.0044(7) 0.0100(6) 0.0037(7)
C15A 0.0325(6) 0.0454(9) 0.0348(9) 0.0039(6) 0.0104(6) 0.0048(7)
F1A 0.0518(12) 0.0632(13) 0.0447(11) 0.0182(9) 0.0155(9) -0.0049(9)
C10B 0.0324(7) 0.0441(9) 0.0340(8) 0.0040(7) 0.0107(6) 0.0060(7)
C11B 0.021(3) 0.054(4) 0.034(3) -0.001(3) 0.008(3) 0.009(2)
C12B 0.0329(8) 0.0462(10) 0.0358(10) 0.0049(8) 0.0098(8) 0.0038(8)
C13B 0.0331(7) 0.0466(10) 0.0362(9) 0.0049(7) 0.0095(7) 0.0030(8)
C14B 0.0327(6) 0.0462(10) 0.0358(9) 0.0044(7) 0.0100(6) 0.0035(7)
C15B 0.0326(6) 0.0453(9) 0.0348(9) 0.0041(7) 0.0104(6) 0.0047(7)
F1B 0.056(2) 0.062(2) 0.054(2) 0.0153(16) 0.0248(16) -0.0005(16)
N3 0.0366(8) 0.0471(9) 0.0338(8) -0.0019(6) 0.0119(6) 0.0042(6)
N4 0.0319(8) 0.0479(9) 0.0339(8) -0.0032(6) 0.0103(6) 0.0012(6)
C5 0.0322(9) 0.0475(11) 0.0418(10) -0.0003(8) 0.0077(8) 0.0003(8)
N6 0.0355(8) 0.0572(10) 0.0396(9) -0.0008(7) 0.0065(7) 0.0021(7)
N7 0.0349(9) 0.0893(15) 0.0445(10) -0.0158(9) 0.0088(8) 0.0000(10)
C2 0.0362(9) 0.0458(10) 0.0377(10) 0.0021(8) 0.0090(8) 0.0047(8)
C8 0.0342(9) 0.0409(9) 0.0375(9) 0.0054(7) 0.0137(7) 0.0050(7)
O9 0.0373(7) 0.0676(10) 0.0435(8) 0.0012(6) 0.0184(6) 0.0064(7)
C18 0.0531(13) 0.0743(16) 0.0490(12) -0.0062(11) 0.0220(10) 0.0059(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C2 S1 C18 100.21(10)
C15A C10A C11A 117.7(3)
C15A C10A C8 119.2(3)
C11A C10A C8 123.0(4)
C12A C11A F1A 121.8(4)
C12A C11A C10A 123.0(5)
F1A C11A C10A 115.2(3)
C11A C12A C13A 118.4(5)
C11A C12A H12A 120.8
C13A C12A H12A 120.8
C12A C13A C14A 120.5(4)
C12A C13A H13A 119.7
C14A C13A H13A 119.7
C15A C14A C13A 119.8(3)
C15A C14A H14A 120.1
C13A C14A H14A 120.1
C14A C15A C10A 120.5(3)
C14A C15A H15A 119.7
C10A C15A H15A 119.7
C11B C10B C15B 116.3(5)
C11B C10B C8 111.4(5)
C15B C10B C8 131.7(6)
C10B C11B C12B 120.7(7)
C10B C11B H11B 119.6
C12B C11B H11B 119.6
C13B C12B C11B 121.1(10)
C13B C12B H12B 119.4
C11B C12B H12B 119.4
C12B C13B C14B 120.1(7)
C12B C13B H13B 120.0
C14B C13B H13B 120.0
C13B C14B C15B 119.0(6)
C13B C14B H14B 120.5
C15B C14B H14B 120.5
F1B C15B C14B 125.7(4)
F1B C15B C10B 112.1(4)
C14B C15B C10B 122.2(6)
C2 N3 N4 101.36(14)
C8 N4 C5 127.12(15)
C8 N4 N3 123.84(14)
C5 N4 N3 108.91(15)
N6 C5 N7 126.71(18)
N6 C5 N4 109.42(16)
N7 C5 N4 123.86(18)
C5 N6 C2 103.34(16)
C5 N7 H1 119.0(17)
C5 N7 H2 118.8(17)
H1 N7 H2 122(2)
N3 C2 N6 116.95(17)
N3 C2 S1 124.73(15)
N6 C2 S1 118.31(14)
O9 C8 N4 119.78(14)
O9 C8 C10B 122.9(6)
N4 C8 C10B 117.4(6)
O9 C8 C10A 121.7(4)
N4 C8 C10A 118.5(4)
S1 C18 H18A 109.5
S1 C18 H18B 109.5
H18A C18 H18B 109.5
S1 C18 H18C 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C2 1.739(2)
S1 C18 1.796(2)
C10A C15A 1.388(5)
C10A C11A 1.391(5)
C10A C8 1.491(2)
C11A C12A 1.367(6)
C11A F1A 1.374(6)
C12A C13A 1.382(5)
C12A H12A 0.9300
C13A C14A 1.392(4)
C13A H13A 0.9300
C14A C15A 1.386(4)
C14A H14A 0.9300
C15A H15A 0.9300
C10B C11B 1.386(9)
C10B C15B 1.403(7)
C10B C8 1.491(2)
C11B C12B 1.392(10)
C11B H11B 0.9300
C12B C13B 1.356(9)
C12B H12B 0.9300
C13B C14B 1.369(7)
C13B H13B 0.9300
C14B C15B 1.391(6)
C14B H14B 0.9300
C15B F1B 1.380(8)
N3 C2 1.303(2)
N3 N4 1.402(2)
N4 C8 1.387(2)
N4 C5 1.393(2)
C5 N6 1.312(3)
C5 N7 1.326(3)
N6 C2 1.377(2)
N7 H1 0.8600(11)
N7 H2 0.8600(11)
C8 O9 1.214(2)
C18 H18A 0.9600
C18 H18B 0.9600
C18 H18C 0.9600
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
N7 H1 O9 . 0.8600(11) 2.14(2) 2.738(2) 126(2)
C15A H15A N3 . 0.93 2.60 2.960(5) 104
N7 H2 N6 2_867 0.859(17) 2.131(17) 2.987(3) 173.6(17)
C14A H14A O9 1_455 0.93 2.36 3.275(4) 167
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
C15A C10A C11A C12A 1.4(15)
C8 C10A C11A C12A -174.5(8)
C15A C10A C11A F1A 178.3(8)
C8 C10A C11A F1A 2.4(14)
F1A C11A C12A C13A -176.6(7)
C10A C11A C12A C13A 0.1(14)
C11A C12A C13A C14A 0.0(9)
C12A C13A C14A C15A -1.6(7)
C13A C14A C15A C10A 3.2(8)
C11A C10A C15A C14A -3.1(12)
C8 C10A C15A C14A 173.0(6)
C15B C10B C11B C12B -8(2)
C8 C10B C11B C12B 179.6(13)
C10B C11B C12B C13B 6(2)
C11B C12B C13B C14B 0.0(17)
C12B C13B C14B C15B -3.1(12)
C13B C14B C15B F1B -179.4(8)
C13B C14B C15B C10B 0.4(15)
C11B C10B C15B F1B -175.0(13)
C8 C10B C15B F1B -5(2)
C11B C10B C15B C14B 5(2)
C8 C10B C15B C14B 175.4(12)
C2 N3 N4 C8 177.04(17)
C2 N3 N4 C5 0.9(2)
C8 N4 C5 N6 -176.37(18)
N3 N4 C5 N6 -0.4(2)
C8 N4 C5 N7 4.2(3)
N3 N4 C5 N7 -179.8(2)
N7 C5 N6 C2 179.1(2)
N4 C5 N6 C2 -0.3(2)
N4 N3 C2 N6 -1.2(2)
N4 N3 C2 S1 177.63(14)
C5 N6 C2 N3 1.0(2)
C5 N6 C2 S1 -177.93(15)
C18 S1 C2 N3 -1.9(2)
C18 S1 C2 N6 176.86(17)
C5 N4 C8 O9 3.3(3)
N3 N4 C8 O9 -172.11(17)
C5 N4 C8 C10B -176.2(6)
N3 N4 C8 C10B 8.4(6)
C5 N4 C8 C10A -177.5(4)
N3 N4 C8 C10A 7.1(4)
C11B C10B C8 O9 44.0(16)
C15B C10B C8 O9 -126.6(15)
C11B C10B C8 N4 -136.5(11)
C15B C10B C8 N4 52.9(19)
C15A C10A C8 O9 -130.7(7)
C11A C10A C8 O9 45.2(11)
C15A C10A C8 N4 50.1(9)
C11A C10A C8 N4 -134.0(8)

_cod_database_fobs_code 2021525