#------------------------------------------------------------------------------
#$Date: 2024-10-31 04:58:58 +0200 (Thu, 31 Oct 2024) $
#$Revision: 295687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312676.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_2312676
loop_
_publ_author_name
'Steinke, Tim'
'Engelage, Elric'
'Huber, Stefan M.'
_publ_section_title
;
 Chalcogen bonding in the solid-state structures of
 1,3-bis(benzimidazoliumyl)benzene-based chalcogen-bonding donors.
;
_journal_coeditor_code           QW3003
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              26
_journal_page_last               35
_journal_paper_doi               10.1107/S2053229622011536
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C24 H24 N4 Se2 2+, 2C F3 O3 S -'
_chemical_formula_moiety         'C24 H24 N4 Se2 2+, 2(C F3 O3 S -)'
_chemical_formula_sum            'C26 H24 F6 N4 O6 S2 Se2'
_chemical_formula_weight         824.53
_chemical_name_systematic
;
3,3'-Bis(methylselanyl)-1,1'-(1,3-phenylene)bis(1<i>H</i>-1,3-benzodiazol-3-ium)
bis(trifluoromethanesulfonate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.6141(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.74775(4)
_cell_length_b                   13.12863(8)
_cell_length_c                   31.27496(18)
_cell_measurement_reflns_used    5613
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      2.8
_cell_volume                     3181.02(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Putz & Brandenburg, 2014) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a) and shelXle (H\"ubschle <i>et al.</i>,
2011)
;
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37979
_diffrn_reflns_theta_full        66.494
_diffrn_reflns_theta_max         66.494
_diffrn_reflns_theta_min         2.826
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.879
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       'cut prism'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.775
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0314P)^2^+3.2601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                5268
_reflns_number_total             5613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qw3003.cif
_cod_data_source_block           TS-058_3Se_A
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312676
_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   2 5918.62 268.333   8
   0   0   4 60444.4 2188.04   8
   0   0  -4 62109.7 2113.81  13
   0   0   6 128348. 4406.90  11
   0   0   6 124675. 4354.48  12
   0   0   8 252107. 8522.02  11
   0   0   8 246647. 8460.89  12
   0   0  10 381575. 12789.4  11
   0   0  10 372220. 12707.7  12
   0   0  10 375383. 12870.5   2
   0   0  12 223436. 8146.06   2
   0   0  12 229329. 7974.59  12
   0   0  12 237165. 8063.58  11
   0   0  14 172.981 173.051  11
   0   0  14 269.003 178.072   2
   0   0  16 17169.1 1146.97   2
   0   0  18 13897.2 1075.70   2
   0   0  20 72389.9 3348.96   2
   0   0  20 72180.5 2775.87  21
   0   0  22 171801. 6985.65   2
   0   0  22 185279. 6329.67  22
   0   0  22 168573. 6258.53  21
   0   0  22 178205. 6234.15  25
   0   0  24 72598.7 3583.13   2
   0   0  24 71665.9 2894.44  22
   0   0  24 69820.7 3237.94   7
   0   0  24 72122.8 2876.80  21
   0   0  24 71257.8 2813.41  25
   0   0  24 75364.4 2929.09  26
   0   0  26 5998.07 547.155  21
   0   0  26 5540.52 494.570  25
   0   0  26 5294.00 489.745  38
   0   0  26 5172.88 526.636  26
   0   0  26 6300.04 530.619   6
   0   0  26 5323.45 831.735   2
   0   0  28 10047.6 702.557   6
   0   0  28 9571.32 675.913  38
   0   0  28 9232.49 704.704  21
   0   0  28 9742.29 740.164  26
   0   0  28 8465.23 649.467  25
   0   0  28 10958.0 1202.46   2
   0   0  30 28595.7 1434.03  21
   0   0  30 27140.8 1331.61  38
   0   0  30 29210.8 1407.05   6
   0   0  30 26967.4 2041.34   2
   0   0  30 27738.1 1435.30  26
   0   0  32 116287. 4442.71  38
   0   0  32 126168. 4617.60  26
   0   0  32 122379. 4553.88   6
   0   0  32 131256. 4628.67  21
   0   0  34 13919.5 780.464   6
   0   0  34 12658.2 776.503  21
   0   0  34 11301.6 741.701  26
   0   0  36 405.203 131.354  42
   0   0  36 464.389 155.102  43
   0  -1   1 159149. 4799.60  11
   0   1   1 129896. 4749.24   9
   0  -1   2 14477.0 597.698  11
   0   1   2 12575.2 549.343   9
   0   1   3 130861. 4572.00   9
   0  -1   3 138744. 4631.07  11
   0  -1   4 4732.73 335.094  11
   0  -1   4 5434.54 306.804   7
   0   1  -4 4525.98 230.121  10
   0   1   4 5304.12 234.177  11
   0   1   4 5429.69 332.498   2
   0   1  -5 17621.6 684.523  10
   0   1   5 18990.0 702.625  11
   0   1   5 19185.3 830.993   2
   0  -1   5 16953.2 675.008  12
   0   1  -6 876.876 99.0190  10
   0   1   6 1264.59 131.127  11
   0   1   6 986.274 168.049   2
   0   1  -6 807.078 97.8196  13
   0  -1   6 915.709 105.317  12
   0   1   6 1147.86 163.790   8
   0   1   7 41437.3 1675.95   2
   0  -1   7 38923.9 1482.47  12
   0   1   7 43831.3 1529.02  11
   0   1  -7 41030.6 1470.26  13
   0   1   7 42542.8 1642.04   8
   0   1  -7 38093.2 1468.09  10
   0   1  -8 345924. 10632.5  10
   0   1   8 296547. 10654.7  11
   0   1  -8 320153. 10596.8  13
   0  -1   8 319216. 10636.3  12
   0   1   8 311757. 10803.6   8
   0   1   8 293424. 10761.4  12
   0   1   8 319097. 10858.2   2
   0   1   9 114851. 4088.25  12
   0   1   9 110947. 3975.57  11
   0   1  -9 113984. 3891.72  13
   0  -1   9 112991. 3941.66  12
   0  -1   9 111063. 4130.25  11
   0   1   9 116339. 4176.53   2
   0   1   9 118594. 4142.50   8
   0   1  -9 109805. 3912.23  10
   0  -1  10 159508. 5674.66  11
   0   1  10 164566. 5526.94  11
   0   1 -10 158969. 5406.58  13
   0   1 -10 153323. 5432.07  10
   0   1  10 153546. 5686.89   2
   0   1  10 159193. 5614.33  12
   0   1  10 162092. 5680.77   8
   0   1 -11 1509.60 180.202  10
   0  -1  11 1288.97 250.724  11
   0   1  11 1856.22 233.656  11
   0   1  11 1629.55 259.809  12
   0   1  11 1383.91 254.320   2
   0   1  11 1471.11 262.743   8
   0   1  12 53077.8 2225.27   8
   0  -1  12 51838.3 2193.28  11
   0   1  12 49675.6 2210.91   2
   0   1 -12 50283.6 1960.69  10
   0   1  12 55697.7 2086.65  11
   0   1  12 50777.6 2132.38  12
   0   1  13 42234.9 1608.99  17
   0   1 -13 42901.1 1694.79  10
   0  -1  13 40398.0 1897.69  11
   0   1  13 45499.8 1887.77  12
   0   1  13 44566.1 1979.84   2
   0   1  14 109872. 3909.48  17
   0   1  14 117439. 4233.37  12
   0   1 -14 109414. 4003.09  10
   0  -1  14 110265. 4282.43  11
   0   1  14 113539. 4356.25   2
   0  -1  14 114010. 3939.19  16
   0   1  15 112173. 4398.92   2
   0  -1  15 113981. 4343.59  11
   0   1  15 116398. 4270.84  12
   0   1 -15 109947. 4025.66  10
   0  -1  15 110704. 3954.25  16
   0  -1  16 780.672 156.473  16
   0   1 -16 1360.13 201.729  10
   0   1  16 1078.60 298.381   2
   0  -1  16 685.704 236.468  11
   0   1  17 2058.35 398.485   2
   0  -1  17 1745.96 231.361  16
   0  -1  18 91201.5 3389.69  16
   0   1  18 93803.2 3923.60   2
   0  -1  18 95548.7 3756.57   7
   0  -1  19 121523. 4926.43   7
   0  -1  19 126743. 4591.83  16
   0   1  20 732.767 193.379  26
   0   1  20 676.077 171.156  21
   0  -1  20 717.983 247.894   7
   0   1  20 601.868 295.962   2
   0  -1  21 5647.47 456.351  25
   0   1  21 5435.75 485.328  22
   0  -1  21 5994.39 496.078  22
   0   1  21 5811.76 736.119   2
   0  -1  21 5294.76 612.899   7
   0  -1  21 5974.21 481.856  21
   0   1  21 4921.90 462.242  26
   0   1  21 5549.13 463.067  21
   0   1  22 39321.1 1709.27  22
   0  -1  22 37448.7 1977.64   7
   0  -1  22 37784.7 1673.90  21
   0  -1  22 36289.1 1684.14  22
   0   1  22 39893.6 1648.63  38
   0  -1  22 38459.9 1649.00  25
   0   1  22 37072.9 1663.64  21
   0   1  22 37032.6 1606.84  25
   0   1  22 38397.2 1708.14  26
   0   1  22 38230.9 2220.32   2
   0  -1  23 84589.5 3418.76  21
   0   1  23 90627.3 3368.23  25
   0  -1  23 93207.6 3481.39  22
   0  -1  23 89649.2 3396.91  25
   0   1  23 99661.3 4215.91   2
   0   1  23 93097.9 3454.93  21
   0   1  23 87289.8 3370.57  38
   0  -1  23 81807.4 3741.10   7
   0   1  23 91928.1 3484.47  26
   0   1  24 27357.2 1254.08  25
   0   1  24 24973.9 1240.33  38
   0  -1  24 27021.9 1332.00  22
   0  -1  24 26043.2 1266.06  25
   0   1  24 27888.1 1885.67   2
   0  -1  24 22181.9 1508.71   7
   0   1  24 26778.4 1328.73  26
   0  -1  24 25343.9 1293.94  21
   0   1  24 25934.1 1296.82  21
   0  -1  25 2666.78 376.251  22
   0   1  25 2610.94 327.211  25
   0  -1  25 2288.58 327.182  25
   0   1  25 2837.00 356.285   6
   0   1  25 2939.24 587.148   2
   0  -1  25 2438.45 347.497  21
   0   1  25 2292.79 345.376  21
   0   1  25 3448.57 411.537  26
   0   1  25 2669.13 333.075  38
   0   1  26 112.384 128.673  25
   0   1  26 525.365 203.097   6
   0  -1  26 122.548 145.210  25
   0  -1  26 316.165 170.894  21
   0  -1  26-92.8854 159.477  22
   0   1  26 230.843 157.907  38
   0   1  26 368.871 252.239   2
   0   1  26 95.1004 157.343  26
   0   1  26 134.660 159.543  21
   0  -1  27 4637.62 498.860  22
   0  -1  27 5192.70 488.034  25
   0   1  27 4762.82 492.180  21
   0  -1  27 4454.92 482.633  21
   0   1  27 5015.54 517.826  26
   0  -1  27 4551.91 497.255  26
   0   1  27 3957.39 431.606   6
   0   1  27 6377.75 911.259   2
   0   1  27 4081.37 423.229  38
   0   1  28 84.8967 155.751   6
   0  -1  28-42.4061 129.018  25
   0  -1  28 47.1276 155.868  21
   0   1  28 77.0876 122.483  38
   0  -1  28 100.186 183.798  26
   0   1  28 98.2478 149.452  26
   0   1  28 130.971 208.081   2
   0  -1  28-42.3739 134.651  38
   0   1  28 281.806 192.670  21
   0  -1  28 47.4683 150.837  22
   0   1  29 146.658 167.778  26
   0   1  29 188.654 178.368  21
   0  -1  29 47.2261 167.770  21
   0  -1  29-41.8382 158.229  38
   0   1  29-132.812 272.399   2
   0  -1  29-84.6491 155.289  25
   0  -1  29-50.0062 183.472  26
   0   1  29-42.7032 146.559   6
   0   1  29-37.5070 137.614  38
   0  -1  30 3497.42 434.563  21
   0   1  30 3894.55 426.695   6
   0   1  30 3249.84 359.300  38
   0  -1  30 3283.67 396.374  25
   0   1  30 3449.33 425.893  21
   0   1  30 3498.98 439.281  26
   0  -1  30 3441.46 395.781  38
   0  -1  30 3931.45 462.994  26
   0   1  30 3323.14 666.567   2
   0   1  31 11528.8 792.451  21
   0  -1  31 11692.1 802.345  21
   0  -1  31 13583.7 851.218  26
   0   1  31 11153.5 758.746   6
   0   1  31 11989.9 806.609  26
   0  -1  31 10801.8 724.829  38
   0  -1  32 3529.35 371.305  38
   0   1  32 3666.19 432.023  26
   0   1  32 4596.01 439.519   6
   0  -1  32 2587.76 379.726  26
   0  -1  32 4070.16 445.096  21
   0   1  32 3208.17 408.590  21
   0  -1  33 28655.3 1347.40  21
   0  -1  33 25384.5 1216.58  38
   0   1  33 27597.6 1314.65   6
   0  -1  33 27156.5 1337.88  26
   0  -1  34 634.384 197.930  26
   0   1  34 724.046 213.355   6
   0  -1  34 683.419 165.087  38
   0  -1  34 575.784 162.622  42
   0  -1  34 970.522 230.795  21
   0   1  35 187.050 148.600   6
   0  -1  35-65.8865 138.488  26
   0  -1  35 100.808 147.831  21
   0   1  35 147.290 137.793  43
   0   1  35 114.379 133.756  42
   0  -1  35 93.5564 105.123  42
   0   1  36 6119.18 424.414  42
   0  -1  36 6218.10 446.721  43
   0   1  36 5838.32 432.768  44
   0   1  36 5423.87 413.219  43
   0  -1  37 1132.01 190.980  43
   0   1  37 1189.00 188.878  44
   0   1  37 1148.84 178.445  43
   0   1  37 1056.87 171.699  42
   0  -2   0 45487.8 1710.66  11
   0   2   0 49392.1 1711.29  12
   0   2  -1 1378.34 117.108  12
   0   2   1 1338.18 149.055  12
   0  -2   1 1287.97 155.647  11
   0  -2  -1 1498.49 118.735  11
   0   2   2 92710.0 3027.82  12
   0  -2  -2 83331.3 2838.84  11
   0   2  -2 82400.3 2853.74  12
   0  -2   2 83701.8 3031.86  11
   0  -2   2 83759.4 2885.93   2
   0   2   2 88370.0 2869.33   2
   0   2   2 83080.6 2984.28   9
   0   2   3 33144.4 1246.90   2
   0  -2   3 34044.8 1384.83  11
   0   2   3 36018.9 1348.38   9
   0  -2   3 34258.3 1274.23   2
   0   2   4 87440.5 3063.15   9
   0  -2   4 82643.2 2999.78   2
   0  -2   4 84085.5 3109.32  11
   0   2   4 86381.8 2985.80   2
   0  -2   5 246486. 8608.56   7
   0  -2   5 256126. 8692.45  11
   0  -2   5 255716. 8596.74   2
   0   2   5 248222. 8569.22   2
   0   2   5 261927. 8635.37   9
   0  -2   6 4315.32 385.430  11
   0   2   6 4542.98 337.663   2
   0  -2   6 4158.90 342.233   7
   0  -2   6 4851.36 357.500   2
   0  -2   7 107.386 113.138   2
   0   2   7 207.268 126.013   2
   0  -2   7 148.898 120.724   7
   0   2  -8 21830.4 939.180  13
   0  -2   8 21963.5 1087.70   2
   0  -2   8 25341.9 1089.93   7
   0   2   8 25812.5 1130.06   2
   0  -2   8 24232.4 1162.01  11
   0  -2   9 150132. 5507.20   2
   0   2   9 152253. 5516.64   2
   0   2  -9 152306. 5284.01  13
   0  -2   9 160328. 5479.32   7
   0   2   9 160578. 5548.22   8
   0   2 -10 16316.3 742.630  13
   0   2  10 18304.1 976.301   8
   0  -2  10 18453.1 969.208   2
   0   2  10 19962.1 998.559   2
   0  -2  10 16503.0 888.991   7
   0   2  11 32191.3 1634.54   8
   0  -2  11 34829.9 1651.84   2
   0   2 -11 35815.3 1388.98  13
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   1   0  26 47353.2 2690.02   2
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   1  -1   0 67572.1 2301.46   7
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   1  -1   1 157617. 5347.87   7
   1  -1   2 257473. 8580.23   7
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   1  -1   3 70405.7 2590.61   7
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   1   1   4 140141. 4829.71  12
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   1  -1   5 93727.1 3283.37  12
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   1  -1   6 160568. 5370.11  12
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   1  -1   8 349.487 108.389  12
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   1   1   8 252.509 141.228  12
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   1   1   9 64483.7 2553.99  12
   1   1   9 65690.0 2463.49  11
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   1  -1   9 67988.1 2583.82  11
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   1  -1  10 11424.1 718.404  11
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   1   1  10 10440.9 615.816  11
   1  -1  10 12222.7 622.842  12
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   1   1  10 13077.9 725.366  12
   1  -1  11 262972. 9092.94  11
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  -1   1 -11 268582. 9016.48  10
   1  -1  11 251333. 8891.90  12
   1   1  11 264525. 9050.23  12
   1   1  11 256778. 8950.45  11
  -1   1 -12 44123.1 1850.77  13
   1  -1  12 44420.5 1964.15  11
   1  -1  12 43875.8 1779.93  12
   1   1  12 45577.8 1919.97  12
   1   1  12 45990.5 1861.23  11
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   1   1  13 25437.4 1255.80  12
   1  -1  13 24684.3 1124.12  12
   1  -1  13 23474.9 1275.82  11
   1   1  13 22541.4 1163.23  11
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   1   1  13 25465.8 1040.63  16
   1  -1  14 34071.5 1676.98  11
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   1   1  14 34597.2 1561.69  11
   1   1  14 35696.5 1396.89  16
   1  -1  14 34338.6 1487.34  12
  -1   1 -14 34600.3 1585.92  10
   1   1  14 38126.7 1660.99  12
   1   1  15 1418.18 195.654  16
   1   1  15 1286.78 307.988   2
   1  -1  15 1584.63 314.633  11
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   1   1  15 1432.01 258.169  11
   1   1  15 1829.42 295.338  12
   1  -1  15 2061.19 266.120  12
   1  -1  16 313448. 11493.2  11
   1   1  16 323745. 11614.7   2
   1   1  16 326593. 11116.9  16
   1  -1  16 332094. 11252.0  12
   1   1  16 335194. 11443.3  12
   1   1  16 321993. 11344.8  11
  -1   1 -16 342373. 11400.6  10
   1   1  17 576.131 146.961  16
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   1   1  17 202.262 196.194   2
   1  -1  17 360.923 191.784  11
   1   1  17 364.371 157.110  11
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   1   1  17 467.906 185.363  12
   1   1  18 4425.95 585.010   2
   1   1  18 4596.14 521.284  12
   1   1  18 4450.27 374.954  16
   1  -1  18 4045.76 413.678  12
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   1   1  18 4534.03 480.502  11
   1  -1  18 3140.44 475.671  11
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   1   1  19 106088. 4104.55  12
   1   1  19 101425. 3763.85  16
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   1  -1  19 104926. 4203.51  11
   1   1  19 101512. 4311.97   2
   1   1  19 102491. 4011.20  11
   1  -1  19 102975. 4279.16   7
   1   1  20 9384.70 580.322   5
   1  -1  20 7928.44 807.249  11
   1   1  20 10994.6 844.341  12
   1   1  20 9936.95 627.573  16
   1   1  20 8191.70 854.463   2
   1   1  20 8258.35 722.278  11
   1  -1  20 8949.57 892.716   7
  -1  -1 -20 10459.3 860.261  10
   1   1  20 9786.84 614.179  21
   1   1  21 31005.1 1409.34  21
   1  -1  21 34061.3 1455.88  22
   1  -1  21 33801.6 1831.26  11
   1   1  21 31746.7 1886.31   2
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   1   1  21 30294.2 1420.72  16
   1  -1  21 29873.0 1825.41   7
   1   1  21 30048.4 1675.86  12
   1   1  21 29686.5 1415.64  26
   1   1  22 12023.3 666.601  25
   1   1  22 11132.0 705.174  21
   1   1  22 11400.2 721.428  16
   1  -1  22 10034.7 997.591   7
  -1  -1 -22 12299.8 982.688  10
   1   1  22 10656.4 617.272  41
   1   1  22 10488.0 702.728  26
   1   1  22 10892.9 1039.87   2
   1  -1  22 9995.45 690.895  22
   1  -1  22 9873.02 949.642  11
   1   1  23 5490.32 507.118  16
   1   1  23 6304.91 806.511   2
   1  -1  23 5865.21 476.834  25
   1   1  23 7225.67 562.085  26
   1   1  23 6356.63 473.214  25
   1   1  23 6045.77 450.480  41
   1   1  23 5940.86 510.572  21
   1  -1  23 7250.32 848.662   7
   1  -1  23 6258.45 524.033  22
   1   1  24 33853.9 1541.96  26
   1  -1  24 33050.5 1520.96  21
   1   1  24 32324.2 2069.74   2
   1  -1  24 28386.6 1909.01   7
   1  -1  24 30720.2 1449.85  25
   1   1  24 33348.9 1516.30  21
   1   1  24 31526.5 1375.31  41
   1   1  24 33483.8 1435.83  25
   1  -1  24 32510.6 1514.28  22
   1   1  25 26265.7 1221.46  25
   1  -1  25 27083.2 1773.48   7
   1  -1  25 24229.9 1286.87  21
   1   1  25 25807.3 1830.70   2
   1   1  25 26046.7 1319.04  26
   1  -1  25 25413.5 1253.23  25
   1   1  25 28448.4 1335.33  21
   1  -1  25 27253.1 1315.04  22
   1   1  25 25056.9 1161.83  41
   1   1  26 439.837 155.814  25
   1   1  26 117.361 264.062   2
   1  -1  26 702.017 224.521  21
   1   1  26 647.378 213.651  21
   1  -1  26 547.666 196.859  26
   1  -1  26 100.959 207.552   7
   1  -1  26 210.984 150.570  22
   1   1  26 667.708 224.082  26
   1  -1  26 604.586 196.574  25
   1   1  26 319.198 239.474   7
   1   1  26 587.257 154.552  41
   1  -1  27 11020.0 737.456  21
   1  -1  27 7543.13 889.166   7
   1  -1  27 9077.34 694.047  26
   1   1  27 8798.93 671.693  26
   1   1  27 9502.78 1021.47   7
   1   1  27 7754.14 1017.46   2
   1   1  27 7802.22 541.230  41
   1   1  27 8400.32 656.709  21
   1   1  27 9444.76 617.242  25
   1  -1  27 9150.89 637.664  25
   1  -1  28 9463.55 732.591  26
   1   1  28 10385.0 1070.09   7
   1  -1  28 11388.5 769.999  21
   1   1  28 11015.6 1189.78   2
   1   1  28 12659.3 801.184  21
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  -1  -2   4 60902.9 2189.34  10
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   1   2  -2 7736.95 400.580  12
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   1   2  -1 95301.1 3332.13  12
   1   2   0 51738.6 1805.06   8
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  -1   2   0 53533.5 1911.37   1
   1   2   0 55931.3 1956.25  12
  -1  -2  -1 316984. 10662.4   1
   1   2   1 319917. 10712.9  12
   1   2   1 313691. 10590.5   8
  -1   2  -1 325349. 10669.3   1
   1   2   2 118445. 4225.13   8
   1  -2   2 117542. 4371.76   7
   1   2   3 604.087 108.001   8
   1  -2   3 741.679 162.556   7
   1   2   4 86125.7 3052.93   8
   1  -2   4 83192.4 3141.05   7
   1   2   5 306.457 109.665   8
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   1  -2   6 649.138 180.966  11
   1   2   6 897.436 185.319   8
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   1   2   7 64102.4 2349.50   8
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   1  -2   7 57270.0 2299.50  11
   1  -2   7 57377.9 2097.48  12
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   1  -2   8 451453. 14762.6  11
   1  -2   8 419420. 14478.8  12
   1   2   8 454508. 14786.8   8
  -1   2  -9 7067.12 482.583  10
  -1   2  -9 7034.97 500.483  13
   1   2   9 6873.46 544.788   8
   1  -2   9 8156.74 593.018   7
   1  -2   9 6877.17 382.438  12
   1   2   9 7415.72 415.334  11
   1  -2  10 6116.62 357.127  12
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   1   2  10 4853.18 491.135   8
   1  -2  10 6564.22 544.368   7
   1   2  10 6048.94 391.040  11
   1  -2  11 30071.2 1501.18   7
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  -1   2 -11 34475.0 1418.41  13
   1   2  11 27350.6 1481.54   8
   1   2  11 33139.7 1485.34  12
   1   2  11 31308.7 1294.17  11
   1  -2  11 28480.4 1207.50  12
   1  -2  12 50982.5 2234.49  11
   1   2  12 51301.1 2200.86  12
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   1   2  12 49389.1 1984.11  11
   1  -2  12 52486.8 2265.98   7
   1  -2  12 48360.9 1903.70  12
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   1   2  13 4591.44 325.169  16
   1  -2  13 5816.27 558.430   7
   1  -2  13 4764.78 514.067  11
   1  -2  13 4583.41 336.623  12
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   1   2  13 4557.64 479.588  12
   1   2  13 4384.20 369.220  11
   1   2  14 962.159 157.978  16
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   1  -2  14 1001.02 275.899  11
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   1  -2  14 799.393 252.493   7
   1   2  15 162290. 5968.36   2
   1  -2  15 161075. 6004.25   7
   1  -2  15 152766. 5944.94   2
   1   2  15 165759. 5545.39  16
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   1   2  15 165479. 5909.10  12
   1  -2  15 152330. 5530.44  12
   1  -2  15 156528. 5965.35  11
  -1   2 -15 165180. 5721.57  13
   1   2  15 159982. 5646.99  11
   1  -2  16 44031.2 2197.75   2
   1  -2  16 50127.9 2269.72   7
   1  -2  16 42478.4 2152.90  11
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   1   2  16 48354.2 2239.15   2
   1   2  16 46537.6 1918.27  11
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   1   2  16 48863.8 2153.58  12
   1   2  16 46445.3 1816.35  16
   1   2  17 40009.5 1902.23  12
   1  -2  17 36830.3 1934.15   2
   1   2  17 36523.5 1547.43  16
   1  -2  17 36132.8 1923.96   7
   1  -2  17 38763.7 1954.08  11
   1   2  17 41062.1 1981.43   2
   1   2  17 35552.4 1631.48  11
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   1  -2  18 118684. 4669.23   7
   1  -2  18 117160. 4676.05   2
   1  -2  18 109039. 4591.82  11
   1   2  18 120826. 4561.79  12
   1   2  18 111758. 4138.17  16
   1   2  18 115256. 4646.11   2
   1   2  19 93915.1 3728.85  12
   1   2  19 86855.4 3294.25  16
   1  -2  19 96076.1 3869.31   7
   1   2  19 83425.3 3778.13   2
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   1  -2  20 7473.78 813.666   2
   1  -2  20 6940.24 779.025   7
   1   2  20 7156.44 499.158   5
   1   2  20 8981.57 874.830   2
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   1   2  20 7555.62 546.978  26
   1   2  20 7658.00 754.243  12
   1  -2  20 8262.12 831.003  11
   1   2  20 6771.67 522.356  16
   1   2  20 7582.69 531.644  21
   1  -2  21 19806.0 1394.92   2
   1  -2  21 20157.4 1388.45  11
   1   2  21 18754.5 978.525  26
   1   2  21 18151.8 1339.51   2
   1   2  21 16268.0 867.543  41
   1   2  21 18322.0 1249.17  12
   1   2  21 17076.3 930.981  21
   1  -2  21 18173.2 957.410  36
   1  -2  21 19948.2 997.701  22
   1  -2  21 15570.0 1258.59   7
   1   2  21 19512.7 988.694  16
   1   2  22 23626.7 1099.54  41
   1   2  22 23555.8 1619.87   2
   1  -2  22 24563.8 1609.39  11
   1   2  22 23984.8 1191.85  26
   1  -2  22 21715.8 1586.78   2
   1   2  22 23427.5 1170.44  21
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   1  -3   8 184119. 6401.91  11
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   1  -4  12 29961.5 1485.56   2
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   1   4  12 32385.7 1595.55  12
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   1   6  -4 85500.1 3108.95  12
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   1   6  -3 112527. 3974.93   9
   1  -6  -3 101591. 3896.96  11
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   1   6   7 653.099 197.990   8
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   1   6   8 16299.9 1005.48   8
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   1   6   8 13862.7 702.484  14
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   1  -6   8 16495.3 1068.15  11
   1   6   9 93332.0 3704.89   8
   1  -6   9 98403.4 3823.38  11
   1  -6   9 95617.9 3409.96   2
   1   6   9 96768.2 3292.07  14
   1   6   9 95795.4 3738.59  12
   1   6  10 3658.06 284.524  17
   1  -6  10 3581.70 365.276   2
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   1   6  11 4443.57 332.445  17
   1   6  11 3798.26 528.571   8
   1   6  12 36431.5 1924.92   8
   1  -6  12 39790.8 1730.69   2
   1   6  12 37370.2 1954.69  12
   1  -6  12 36573.4 1993.70  11
   1   6  12 35174.4 1455.60  17
   1   6  12 35023.6 1618.71   2
   1   6  13 6742.61 715.595  12
   1   6  13 6530.59 709.094   8
   1  -6  13 6066.87 572.284   2
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   1   6  15 33708.9 1912.46  12
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   1   6  15 33598.8 1425.53  41
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   1   6  15 30957.2 1613.06   2
   1   6  15 32719.5 1404.10  32
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   1   6  16 29855.3 1776.99  12
   1  -6  16 27901.3 1323.92  22
   1   6  16 25421.8 1725.22   8
   1  -6  16 31168.5 1870.46  11
   1   6  16 29546.7 1530.06   2
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   1   6  16 30371.0 1286.45  41
   1  -6  16 26903.1 1373.53  20
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   1   6  17 21145.1 1286.50   2
   1  -6  17 23416.9 1157.12  29
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   1   7   7 36779.7 1806.52   8
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   1   7   9 25468.6 1472.76   8
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   1   7  10 348.786 192.388   8
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   1   7  13 11008.5 1002.48   8
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   1   7  15 3064.46 310.478  17
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   1   7  27 65570.9 2540.37  32
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   1  -7  27 62680.0 2607.54  22
   1   7  27 69166.2 2634.37  41
   1   7  27 67797.6 2663.36  16
   1   7  28 1753.27 270.831  16
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   2  -1  10 31078.9 1404.90  12
   2   1  10 31352.9 1487.13  12
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   2   1  12 3069.51 389.422  12
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   2   1  13 39674.8 1877.23  12
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   2  -1  13 38122.4 1760.71  12
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   2   1  13 40504.8 1621.93  16
   2   1  13 43715.1 1836.83  11
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   2   1  14 9009.89 526.706  16
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   2   1  14 8652.81 698.253  12
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   2   4  -7 185935. 6506.81  12
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   2  -4  27 34643.7 1635.64  36
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   2  -4  27 35167.3 1609.03  25
   2   4  27 33862.2 2147.14   2
   2   4  27 36081.9 1566.85  41
   2   4  28 2457.97 266.182  32
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   2   5  32 18887.9 880.643   6
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   2   6  26 1233.89 218.055  32
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   2   6  27 3115.74 305.123   6
   2  -6  27 2218.57 327.000  36
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   2   6  28 50151.0 1925.28   6
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   2   9  29 118.095 83.3756  32
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   2 -10 -22 4661.34 446.700  30
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   2 -10 -21 2613.82 355.750  30
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   2 -10 -16 1122.13 279.082  30
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   2 -10 -15 1128.43 271.987  30
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   2 -11  15 26731.5 1360.17  28
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   3   0  22 125024. 4515.65  41
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   3   0  22 122785. 4913.08  12
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   3   0  24 899.921 373.241   2
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   3   1   3 8855.43 700.008  12
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   3  -1   4 106075. 4014.06   7
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   3   1   8 158974. 5522.98  12
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   3   1   9 58267.7 2496.03  12
   3  -1   9 55351.5 2402.23  12
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   3   1  11 1535.06 309.475  12
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   3  -1  12 42165.6 1908.99  12
   3  -1  12 39218.4 2113.55   7
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   3   1  12 40908.9 1976.91  12
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   3   1  13 60271.5 2739.36  12
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   3   2  13 170122. 6635.49  12
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   3   7   8 13190.9 1073.53  12
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   3   7  15 159555. 5554.20  41
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   3   7  15 157727. 6323.40  12
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   3   7  17 18851.6 1506.77  12
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   3   7  24 1059.71 228.421  41
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   3   7  25 37143.8 1543.51  32
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   3   7  26 195.721 126.117  32
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   3  -7  26 224.888 154.139  19
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   3   7  28 112.941 105.822  32
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   3   7  28 503.733 158.352  41
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   3   7  29 3778.32 291.766  32
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   3   7  29 3952.13 340.709  41
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   3   7  30 2968.92 273.161  41
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   3   7  31 303.576 113.142  41
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   3   8  -1 47390.7 2195.04  12
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   3   8   2 56958.4 2631.60  12
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   3   8   3 2437.77 425.915  12
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   3   8   4 6828.16 725.545  12
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   3   8   6 76956.7 3422.53  12
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   3   8   7 64250.6 2997.21  12
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   3   8   7 64070.5 2411.70  41
   3  -8   7 60085.5 2994.02  11
   3  -8   8 36431.3 1610.93  35
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   3  -8   9 4343.66 441.530  19
   3  -8   9 3843.39 627.685  11
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   3   8   9 4392.64 632.499  12
   3   8   9 3745.45 350.002  41
   3  -8   9 4146.73 440.824  20
   3  -8  10 194.338 252.334  11
   3  -8  10 726.554 207.804  35
   3   8  10 362.812 263.324  12
   3  -8  10 167.839 188.875  19
   3   8  10 290.132 143.742  41
   3  -8  11 27071.1 1300.52  35
   3   8  11 27301.6 1747.70  12
   3   8  11 27435.9 1225.50  41
   3  -8  12 3591.25 397.542  35
   3  -8  12 4138.77 662.083  11
   3   8  12 3343.76 362.842  32
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   3   8  12 3753.98 611.221  12
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   3  -8  13 22513.6 1630.58  11
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   3   8  13 21678.9 1089.59  32
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   3   8  13 20310.9 1537.71  12
   3   8  13 22817.9 1085.41  41
   3  -8  14 46185.9 2663.26  11
   3  -8  14 48689.8 2072.97  35
   3   8  14 49397.8 2040.72  32
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   3   8  14 51589.3 2717.57  12
   3   8  14 51002.3 2037.67  41
   3  -8  15 17610.0 1441.70  11
   3   8  15 15552.7 895.979  32
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   3   8  15 15396.7 1332.40  12
   3   8  15 16962.2 910.314  41
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   4   1  -2 83450.8 3244.00   7
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   4   1   1 36947.1 1712.02   7
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   4   1   2 187356. 6391.97   7
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   4  -1   6 40427.3 2004.21   7
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   4  -1   6 34632.9 1849.94  12
   4   1   7 2448.75 420.795  12
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   4   1   8 803.821 261.904  12
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   4   1   9 58148.4 2613.89  12
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   4  -1   9 54727.7 2714.00   7
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   4  -1   9 53817.9 2516.72  12
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   4   1  11 127917. 5083.11  12
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   4   1  15 30218.9 1321.42  36
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   4  -1  15 30093.3 1751.45  11
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   4  -1  18 973.437 404.904   7
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   4  -1  19 22447.3 1722.42   7
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   4   1  19 18986.2 1380.45  12
   4  -1  19 19879.3 1476.34  11
   4   1  19 19607.6 1035.02   5
   4  -1  19 17848.8 1224.33  12
   4   1  19 18504.3 1360.25  11
   4   1  20 1508.53 266.623  36
   4  -1  20 1653.48 282.631  36
   4  -1  20 1092.84 379.369  11
   4   1  20 1995.56 421.008  11
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   4   1  21 5636.70 704.309  12
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   4  -1  22 392.588 254.711  11
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   4   1  22 328.749 195.474   5
   4   1  22 100.735 123.374  41
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   4  -1  23 6001.46 920.049   7
   4   1  23 7171.95 543.861   5
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   4   1  24 13275.1 747.088   5
   4  -1  24 11870.5 669.044  41
   4   1  24 10976.6 677.447  41
   4   1  24 11265.2 1181.49   2
   4  -1  25 1447.18 272.775  36
   4   1  25 1128.05 403.823   2
   4  -1  25 1324.05 211.513  41
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   4   1  25 1632.70 274.989   5
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   4   1  26 600.062 190.044  41
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   4   1  27 364.623 145.562  41
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   4   3  -4 44458.9 2103.02  12
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   4  -6  -7 46409.9 1962.25  30
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  -4   6   7 47419.1 2046.50  23
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  -4  -6   6 102640. 3799.11  34
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   4  -6  -6 97770.5 3752.21  30
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   4   6  -6 101337. 3996.11  12
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   4   6  -5 8554.01 753.043  12
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   4  -6  -4 5580.18 484.184  30
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   4   6  -4 5166.60 588.425  12
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   4  -6  -3 5436.78 474.756  30
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   4   6  -3 6371.10 650.221  12
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   4  -6  -2 354.917 159.769  30
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   4  -6  15 18664.8 1022.05  28
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   4  -6  15 18494.2 899.159   5
   4   6  15 18085.6 969.448  41
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   4   6  16 35131.9 2226.75  12
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   4   6  16 38515.2 1669.27  41
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   4   6  17 5008.01 456.705  41
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   4   6  18 30162.5 1291.97   5
   4  -6  19 8974.73 1062.11  11
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   4   6  25 4810.73 399.976  32
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   4   6  26 14610.3 776.158  32
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   4   6  27 151.787 95.3311   6
   4   6  27-22.6163 95.0738  32
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   4  -7  -9 16788.6 972.919  30
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   4  -7  -8 5585.35 517.889  30
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   4  -7  -7 43592.0 1874.27  30
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   4  -7  -6 6275.33 540.221  30
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  -4  -7   5 135420. 5009.11  34
  -4  -7   5 128846. 4856.10  33
  -4   7   5 136811. 5045.17  32
  -4  -7   5 132167. 4946.18  31
   4  -7  -5 144461. 5019.46  30
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   4   8   6 20402.2 1466.13  12
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   4  -8   7 17762.8 1001.43  19
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   4   8   7 18806.9 898.881  41
   4   8   7 17292.6 1362.46  12
   4  -8   7 17389.5 1390.25  11
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   4  -8   8 23472.0 1197.20  19
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   4   8   8 23076.4 1063.93  41
   4   8   8 22700.3 1582.09  12
   4  -8   8 21343.8 1587.81  11
   4  -8   9 37394.0 1706.15  19
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   4   8   9 32076.2 2082.65  12
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   4   8   9 37286.7 1567.30  41
   4  -8   9 37401.6 2227.99  11
   4  -8  10-106.614 239.555  11
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   4   8  12 6211.11 857.595  12
   4   8  12 8640.55 568.641  41
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   4  -8  13 954.311 239.629  35
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   4   8  13 838.443 334.409  12
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   4   8  14 3595.55 624.255  12
   4   8  14 3084.98 349.473  41
   4  -8  15 5940.67 838.975  11
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   4  -8  15 5638.63 534.937  28
   4   8  15 6593.03 848.831  12
   4   8  15 6472.71 503.008  41
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   4   8  18 10353.3 671.530  32
   4  -8  18 12080.0 772.891  28
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   4   8  18 9947.82 661.730  41
   4   8  19 14145.4 801.879  32
   4  -8  19 13204.3 836.911  28
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   4   8  19 15323.7 824.920  41
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   4  -8  21 4805.61 463.744  28
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   4   8  24 84.3047 129.009  41
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   4   8  25 4258.45 341.973  32
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   4   8  25 3372.88 336.248  41
   4  -8  26 15825.4 798.873  36
   4   8  26 16625.6 776.484  32
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   4   8  26 18114.8 823.010  41
   4  -8  27 225.097 110.437  19
   4   8  27 289.890 108.126  32
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   4  -8  27 416.965 130.804  25
   4   8  27 129.096 112.050  41
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   4  -9 -26 953.894 184.001  30
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   4  -9 -23 407.839 165.099  30
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   4  -9 -20 32696.0 1507.95  30
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   4  -9 -13 812.401 238.937  30
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   4  -9 -10 36972.4 1754.57  30
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   4  -9  -2 43273.8 1945.38  30
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   4  -9  -1 11060.1 772.709  30
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   4  -9   0 11538.4 809.090  30
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   4  -9   1 21802.2 1115.03  19
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   4  -9   1 20765.9 1191.80  30
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   4  -9   2 34122.2 1614.02  35
   4  -9   2 34588.2 1553.40  19
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   4  -9   2 33416.0 1630.26  30
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   4  -9   3 617.171 206.539  35
   4  -9   3 311.978 160.431  19
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   4   9   3 209.538 120.740  32
   4  -9   3 513.177 222.684  30
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   4   9   3 558.309 253.717  12
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   4   9   4 1991.05 249.709  32
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   4   9   4 1741.28 399.629  12
   4  -9   5 10440.4 732.888  19
   4  -9   5 12205.9 796.582  35
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   4   9   5 11294.8 659.708  32
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   4   9   5 10976.6 1014.91  12
   4  -9   6 26114.0 1273.80  19
   4  -9   6 25926.4 1300.40  35
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   4   9   6 25004.0 1148.93  32
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   4   9   6 23027.8 1591.27  12
   4  -9   7 1524.91 403.624  11
   4  -9   7 1595.56 286.741  35
   4  -9   7 1824.01 307.853  19
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   4   9   7 1416.46 226.573  32
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   4   9   7 1275.15 367.480  12
   4  -9   8 8808.72 950.972  11
   4  -9   8 8616.31 674.116  19
   4  -9   8 10210.4 713.012  35
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   4   9   8 10835.4 633.075  32
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   4   9   8 9151.72 963.059  12
   4   9   8 9470.09 576.312  41
   4  -9   9 301.712 244.221  11
   4  -9   9 254.079 173.928  35
   4  -9   9 305.735 188.111  19
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   4   9   9 285.416 142.773  32
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   4   9   9 95.4499 290.503  12
   4   9   9 251.600 117.834  41
   4  -9  10 2256.90 493.175  11
   4  -9  10 2261.32 323.248  35
   4  -9  10 2249.99 342.275  19
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   4   9  10 2171.01 283.079  32
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   4   9  10 1654.22 423.580  12
   4   9  10 1476.19 234.340  41
   4   9  11 11250.8 653.488  41
   4  -9  11 9735.23 724.973  19
   4  -9  11 11301.8 750.651  35
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   4  -9  11 8372.49 991.750  11
   4   9  11 11053.8 680.260  32
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   4   9  11 11378.0 1079.01  12
   4  -9  12 25414.8 1799.48  11
   4  -9  12 27513.9 1359.33  19
   4  -9  12 27548.1 1327.65  35
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   4   9  12 26204.4 1238.28  32
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   4   9  12 24879.2 1751.17  12
   4   9  12 27071.8 1218.59  41
   4  -9  13 80.3309 147.366  35
   4  -9  13-44.6802 168.975  19
   4   9  13-67.4813 131.303  32
   4  -9  13 153.883 132.032  29
   4   9  13 101.329 207.826  12
   4   9  13-31.2379 110.973  41
   4  -9  14 1869.53 323.750  19
   4   9  14 1657.44 270.921  32
   4  -9  14 1583.97 262.569  29
   4   9  14 1742.59 252.856  41
   4  -9  15 88.2408 189.823  19
   4   9  15-33.7228 151.543  32
   4  -9  15 73.4767 126.096  29
   4  -9  15 128.558 166.769  28
   4   9  15 31.9566 127.777  41
   4  -9  16 3999.35 451.309  19
   4   9  16 4206.77 397.095  32
   4  -9  16 4120.73 401.901  29
   4  -9  16 2938.27 382.781  28
   4   9  16 4096.53 389.059  41
   4  -9  17 2129.02 329.884  19
   4   9  17 2694.91 326.911  32
   4  -9  17 1771.71 272.834  29
   4  -9  17 2168.33 326.322  28
   4   9  17 2260.54 294.906  41
   4  -9  18 30059.9 1435.12  19
   4   9  18 30042.9 1345.84  32
   4  -9  18 28489.5 1333.60  29
   4  -9  18 30149.2 1420.61  28
   4   9  18 30148.3 1340.96  41
   4  -9  19 2721.87 324.335  36
   4  -9  19 2597.08 352.408  19
   4   9  19 2449.08 299.692  32
   4  -9  19 3017.64 370.760  28
   4   9  19 2398.63 300.142  41
   4  -9  20 5094.86 428.933  36
   4  -9  20 3899.05 428.089  19
   4   9  20 4730.09 409.109  32
   4  -9  20 5152.41 452.246  28
   4   9  20 5644.14 432.684  41
   4  -9  21 1695.11 254.218  36
   4  -9  21 1522.86 269.517  19
   4  -9  21 1560.59 267.886  28
   4   9  21 1810.36 257.249  41
   4  -9  22 21763.4 1022.21  36
   4  -9  22 22898.2 1094.47  19
   4  -9  22 21728.4 1068.18  28
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   4   9  22 21940.4 1020.82  41
   4  -9  23 8269.71 545.061  36
   4  -9  23 9066.93 605.946  19
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   4  -9  24 23.8093 100.086  36
   4  -9  24 86.7459 109.362  19
   4  -9  24-21.6830 82.0130  18
   4   9  24 112.628 105.361  32
  -4   9 -24 23.7746 97.5326  27
   4   9  24 95.5658 115.966  41
   4  -9  25 212.110 101.644  36
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   5   1   5 6471.61 748.592   7
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   5   2  29 12869.5 632.098  41
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   5   3  -7 36823.3 2119.38  12
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   5   3  -5 142798. 5380.84  12
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   5   3  -4 2533.50 486.230  12
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  -5   3   3 426.217 259.610   1
   5  -3  -3 329.805 154.735  35
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  -5  -3   3 663.450 154.719   4
  -5  -3   3 332.295 147.130  33
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  -5   3   3 517.107 167.768  24
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   5   3  -3 174.583 240.512  12
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   5  -3  -2 9008.62 605.457  35
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   5   3  -2 8565.02 896.572  12
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   5  -3  -1 5190.88 455.357  35
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  -5  -3   1 5629.33 451.094  40
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   5   3  -1 5687.55 707.893  12
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   5  -3   0 22410.6 1113.63  35
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   5   3   0 22320.2 1527.72  12
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   5  -3   1 28904.6 1318.70  35
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   5   3   1 34762.1 1898.81  12
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  -5  -3  -1 31019.4 1320.68  40
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   5  -3   2 36059.4 1583.42  35
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   5   8  13 9212.95 598.506  41
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   6   1   8 5621.69 814.606   7
   6  -1   8 5484.62 804.694   7
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   6   1   8 5953.34 818.289  12
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   6  -1   9 85512.2 4160.26   7
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   6   1  11 2200.93 546.209   7
   6  -1  11 1538.06 486.996   7
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   6   1  12 13153.6 1360.26   7
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   6  -1  12 14782.4 1419.64   7
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   6   1  12 13072.5 1224.07  12
   6  -1  12 10361.8 1061.02  12
   6  -1  13 8319.93 568.568  36
   6  -1  13 8453.05 908.028  12
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   6   1  13 8546.99 1086.50   7
   6  -1  13 5605.44 885.944   7
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   6   1  13 8329.18 962.274  12
   6  -1  14 43226.1 1747.89  36
   6   1  14 40723.4 2636.26   7
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   6  -1  14 41218.5 2619.35   7
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   6   1  14 38692.5 2321.53  12
   6  -1  14 34965.3 2184.15  12
   6  -1  14 33963.6 2235.96  11
   6  -1  15 11062.8 672.107  36
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   6   1  15 11723.3 1273.64   7
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   6  -1  15 9200.54 1135.15   7
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   6   1  15 10045.2 1013.21  11
   6  -1  15 9512.24 1016.78  11
   6  -1  16 24481.6 1170.40  36
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   6   1  16 24989.7 1958.92   7
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   6  -1  16 23257.2 1894.09   7
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   6   1  16 21561.8 1625.00  12
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   6  -1  16 23587.6 1709.03  11
   6  -1  17 14462.0 798.790  36
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   6   1  17 13211.3 1393.28   7
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   6  -1  17 11236.9 1285.89   7
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   6   1  17 12202.7 1133.68  12
   6  -1  18 23702.8 1112.51  36
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   6  -1  19 3316.91 354.127  36
   6   1  19 3245.58 371.630   5
   6  -1  20 66.4842 114.158  36
   6   1  20 209.483 139.649   5
   6  -1  21 5294.71 447.749  36
   6   1  21 5938.47 474.914   5
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   6   1  22 1124.04 222.452   5
   6   1  22 1432.02 247.123  41
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   6   1  23 34861.3 1486.97   5
   6   1  23 34218.2 1464.38  41
   6  -1  23 32182.2 1427.79  41
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   6   1  24 1385.96 217.043   5
   6   1  24 942.550 189.923  41
   6  -1  24 873.939 169.466  41
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   6   1  25 175.211 123.805   5
   6   1  25 275.729 123.062  41
   6  -1  25 161.455 99.8981  41
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   6   1  26 23871.6 1020.77   5
   6   1  26 22197.2 979.165  41
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   6   1  27 2129.87 207.518  41
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   6   1  28 4267.34 284.193  41
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  -6   2  25 747.698 200.360  43
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  -6  -2  24 377.278 158.926   3
  -6   2  24 634.138 170.634   3
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  -6  -2  23 3246.95 414.346  44
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  -6  -2  22 303.843 186.489   3
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   6   7   0 187.460 210.595  12
   6  -7   1 22798.1 1207.32  35
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   6   7   1 20944.8 1535.39  12
   6  -7   2 1603.71 303.727  35
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   6   7   2 1667.54 426.440  12
   6  -7   3 18620.3 1048.11  35
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  -6   7  -3 18799.8 1000.10  14
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   6   7   3 16593.8 1381.42  12
   6  -7   3 15483.2 1314.47  11
   6  -7   4 5639.26 757.737  11
   6  -7   4 7078.42 585.819  35
  -6  -7  -4 7588.76 621.513  34
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   6   7   4 5673.52 775.836  12
   6  -7   5 67904.7 2792.02  35
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  -6   7  -5 72211.4 2767.08  14
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   6   7   5 61500.8 3288.24  12
   6  -7   6 255.166 199.044  35
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  -6   7  -6 297.828 273.282  13
  -6   7  -6 522.934 195.962  23
   6  -7   7 35503.4 1636.46  35
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  -6   7  -7 36380.8 1639.00  23
   6   7   7 34111.8 1466.68  41
   6  -7   8 1978.17 310.884  35
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   6   7   8 2006.55 249.498  41
   6  -7   9 405.060 197.154  35
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   6   7   9 281.286 132.388  41
   6  -7  10 6907.24 536.953  19
   6  -7  10 7309.29 572.397  35
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   6  -7  10 6813.88 527.549  28
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   6   7  10 7330.07 506.735  41
   6  -7  11 3518.05 374.772  19
   6  -7  11 4431.00 435.511  35
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   6  -7  11 4381.98 401.135  28
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   6   7  11 4838.30 390.018  41
   6  -7  12 1279.90 238.436  19
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   6   7  12 1251.15 228.151  41
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   6  -7  13 403.934 148.662  28
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   6   7  13 377.403 148.830  41
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   6   7  14 1437.67 222.229  41
   6  -7  15 56115.0 2280.53  19
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   6   7  15 56865.0 2232.00  41
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   6   7  16 3077.77 306.032  41
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   6   7  18 2374.03 266.839  32
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   6   7  18 2078.56 258.732  41
   6  -7  19 1792.49 251.729  36
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   6   7  19 2109.45 250.331  41
   6  -7  20 853.128 180.797  36
   6  -7  20 934.890 193.008  19
   6   7  20 1064.18 187.656  32
   6   7  20 986.920 185.584  41
   6  -7  21 345.576 132.181  36
   6  -7  21 153.567 115.195  19
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   6  -8 -19 352.165 151.789  30
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   6  -8 -17 3796.64 382.628  35
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   6  -8 -17 2769.52 318.475  30
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   6  -8 -11 5746.64 498.089  30
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   6  -8 -10 5924.94 520.957  30
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   6  -8  -9 17938.1 1004.06  35
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   6  -8  -9 14903.5 916.054  30
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   6  -8  -8 26839.2 1299.08  35
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   6  -8  -8 24983.6 1229.57  30
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   6  -8  -7 136.073 195.138  35
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   6  -8  -7-41.0108 140.749  30
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   6  -8  -3 11236.5 729.489  30
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   6  -8   0 928.614 267.812  35
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   6  -8   2 30382.1 1465.62  35
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   6  -8   4 295.888 169.149  35
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   6  -8   6 18935.1 1041.44  35
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   6  -8   7 3446.85 393.486  35
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   6  -8   8 4436.93 443.947  35
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   6  -8  10 4819.32 447.852  35
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   6  -8  11 18681.6 951.672  19
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   6   8  13 1405.09 212.994  41
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   6   8  14 8228.21 514.214  32
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   6  -8  14 7236.20 494.500  28
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   6   8  14 7380.70 476.505  41
   6  -8  15 29.5827 115.143  19
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   6   8  15 52.5544 110.474  32
   6  -8  15 184.693 132.573  28
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   6   8  15 216.026 142.700  41
   6  -8  16 18433.4 918.291  19
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   6   8  16 19076.1 897.555  32
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   6  -8  16 17406.8 869.205  28
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   6   8  16 20080.4 888.132  41
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   6  -8  17 3432.62 332.591  19
   6   8  17 3652.25 324.502  32
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   6  -8  17 3289.95 293.839  28
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   6   8  17 3181.50 293.177  41
   6  -8  18 2496.26 276.012  36
   6  -8  18 2242.70 257.941  19
   6   8  18 2035.46 241.083  32
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   6   8  18 2284.61 242.603  41
   6  -8  19 12708.4 684.181  36
   6  -8  19 12459.3 684.827  19
   6   8  19 13668.9 673.609  32
   6   8  19 13949.4 666.298  41
   6  -8  20 900.364 167.804  36
   6   8  20 849.201 156.533  32
   6   8  20 951.359 158.884  41
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   6  -9 -18 1991.77 249.061  35
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   6  -9 -18 2038.59 238.065  30
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   6  -9 -17 259.614 127.132  35
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   6  -9 -17 206.013 108.524  30
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   6  -9 -16 957.857 218.183  35
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   6  -9 -16 1390.68 213.134  30
   6  -9 -15 818.870 198.593  35
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   6  -9 -15 711.889 182.197  30
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   6  -9 -14 2029.78 282.456  35
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   6  -9 -14 2065.84 272.020  30
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   6  -9 -13 1970.21 288.165  35
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   6  -9 -13 1635.71 262.446  30
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   6  -9 -12 26704.8 1276.78  35
   6  -9 -12 27728.1 1259.67  30
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   6  -9 -11 4001.03 403.113  30
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   6  -9  -9 11929.7 743.029  35
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   6  -9  -8 3453.19 396.574  35
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   6  -9  -6 165.481 178.060  35
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   6  -9  -6 76.3340 140.130  30
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   6  -9  -5 4612.90 459.822  35
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   6  -9  -5 4140.33 423.512  30
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   7   0  18 3264.19 339.968   5
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   7   0  20 15926.8 805.468   5
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   7   0  22 4486.80 348.911   5
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   7   0  24 10767.1 548.560   5
   7   0  24 10463.9 526.046  41
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   7   1 -10 1114.14 409.619  12
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   7   1  -9 2778.92 614.357  12
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  -7  -1   8 46893.3 1982.91  31
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   7   1  -8 40619.0 2613.48  12
  -7  -1   8 43200.5 1912.15  40
  -7   1   8 43741.1 1948.13  40
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  -7   1   8 44402.7 1917.71  39
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  -7   1   7 12752.7 714.304  15
  -7   1   7 11936.5 1276.55   1
   7   1  -7 12057.8 1287.11  12
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   7   1  -6 2223.81 583.382  12
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   7  -1  -6 2703.31 633.192  12
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   7   1  -5 9583.94 1165.06  12
   7  -1  -5 10478.0 1234.81  12
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   7   1  -4 20543.6 1762.54  12
   7  -1  -4 23572.9 1917.79  12
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  -7  -1   3 18506.0 1035.86  34
  -7   1   3 17164.8 1536.99   1
  -7  -1   3 19763.3 1051.75  33
  -7  -1   3 18994.6 1048.49  31
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   7   1  -3 16205.2 1538.63  12
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  -7   1   3 19811.3 1080.15  40
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   7   1  -2 3272.78 673.038  12
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   7   1  -1 5212.05 829.715  12
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  -7  -1   0 4780.73 486.300  33
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  -7   1   0 4893.35 765.987  13
  -7  -1   0 5158.72 483.041  40
   7   1   0 4141.42 743.281  12
  -7   1   0 6354.59 532.544  40
   7  -1   0 6081.78 908.419  12
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  -7   1   0 5861.69 535.835  39
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  -7   1  -1 44974.5 1929.65   4
  -7  -1  -1 42353.7 1917.90  33
  -7   1  -1 48145.4 1999.52  33
  -7   1  -1 37447.3 2492.74  13
   7   1   1 43064.3 2653.70  12
   7  -1   1 44619.0 2694.04  12
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  -7   1  -1 43066.2 1883.65  40
  -7  -1  -1 40283.9 1873.51  39
  -7   1  -1 43336.1 1933.01  39
  -7   1  -2 45548.2 1972.36   4
  -7  -1  -2 44282.1 1963.21  33
  -7   1  -2 46160.7 2009.98  33
  -7   1  -2 39703.4 2555.56  13
   7  -1   2 48073.1 2755.63  12
  -7  -1  -2 42851.4 1897.27  40
  -7   1  -2 43391.5 1894.48  40
  -7  -1  -2 46315.0 1949.50  39
  -7   1  -2 45666.9 1970.91  39
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  -7   1  -3 10860.3 719.062   4
  -7  -1  -3 10899.4 739.167  33
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   7  -1   3 11138.0 1178.28  12
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   7  -1   4 363.463 314.807  12
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  -7   1  -5 1374.09 490.938   1
   7   1   5 1468.17 491.958  12
   7  -1   5 1657.63 450.833  12
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  -7   1  -5 2121.49 313.772  39
  -7   1  -6 494.478 197.980   4
  -7  -1  -6 177.454 172.914  33
  -7  -1  -6 313.396 141.159  27
  -7   1  -6 238.501 129.219  27
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  -7   1  -6 278.885 313.444   1
   7   1   6 240.987 247.322  12
   7  -1   6 576.754 334.722  12
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  -7   1  -7 1049.90 223.475  27
  -7   1  -7 1846.42 514.621  13
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   7   1   7 711.594 346.063  12
   7  -1   7 1684.46 450.560  12
  -7  -1  -7 1207.50 249.499  39
  -7   1  -7 1510.02 257.818  39
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  -7   1  -8 4875.28 464.320  27
  -7   1  -8 5032.31 838.992  13
  -7   1  -8 4449.47 816.386   1
   7   1   8 3735.13 687.186  12
   7  -1   8 4924.07 761.079  12
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  -7   1  -8 4335.69 418.766  39
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  -7  -1  -9 57285.9 2279.99  27
  -7   1  -9 54344.9 2292.65  27
  -7   1  -9 53242.2 3106.92  13
   7   1   9 54237.0 3000.07  12
   7  -1   9 54914.6 2936.79  12
  -7   1  -9 47524.9 3101.65   1
  -7  -1  -9 53981.3 2231.75  39
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  -7   1 -10 942.551 260.981   4
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  -7  -1 -14 6299.50 528.366  33
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  -7  -1 -15 9516.16 686.561  27
  -7   1 -15 10148.4 720.617  27
  -7   1 -15 10776.0 763.783   4
  -7  -1 -16 2091.08 294.475  33
  -7  -1 -16 2483.52 342.225  27
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  -7   1 -17 401.453 164.571   4
  -7  -1 -17 577.891 177.535  33
  -7  -1 -17 577.929 206.791  27
  -7   1 -17 454.770 190.395  27
   7   1  17 668.106 194.341   5
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  -7  -1 -18 12916.7 798.215  27
  -7   1 -18 13521.3 831.576  27
   7   1  18 14877.5 781.606   5
  -7   1 -18 13716.1 860.054   4
  -7  -1 -19 8235.24 528.375  33
  -7  -1 -19 8468.59 604.526  27
  -7   1 -19 9375.23 641.126  27
   7   1  19 9157.86 570.355   5
  -7   1 -19 9140.16 644.085   4
  -7   1 -20 110.398 139.253   4
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   7   1  20 158.955 133.184   5
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   7   1  21 1702.49 230.676   5
   7   1  21 1267.95 202.413  41
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  -7  -1 -22 2150.68 290.430   4
  -7  -1 -22 1704.15 241.378  27
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   7   1  22 1946.73 230.278  41
   7  -1  22 2023.46 222.660  41
   7   1  22 1991.64 233.413   5
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   7   1  23 10635.5 551.798   5
   7   1  23 10376.4 540.129  41
   7  -1  23 9511.23 511.039  41
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  -7  -1 -23 10428.5 635.284   4
   7   1  24 18232.7 787.522   5
   7   1  24 18260.0 773.715  41
   7  -1  24 16421.7 736.154  41
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  -7   2  24 730.008 151.062  31
  -7  -2  24 460.775 141.503  44
  -7   2  24 369.776 139.801  44
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  -7   2  23 76.3553 104.429  31
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  -7   2  23-30.1144 138.129  44
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  -7  -2  22 48.3330 99.1712   3
  -7   2  22 143.902 116.440   3
  -7  -2  22 200.880 147.303  44
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  -7  -2  21-79.9304 124.621   3
  -7   2  21 132.248 113.802   3
  -7  -2  21 37.2304 140.809  44
  -7   2  21 144.262 151.602  44
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  -7  -2  20 221.315 139.153  31
  -7  -2  20 175.182 139.231   3
  -7   2  20 145.030 143.347   3
  -7  -2  20 163.488 159.119  44
  -7   2  20 38.5192 145.746  44
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  -7   2  20 52.8774 102.988  40
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  -7  -2  19 1327.01 240.321   3
  -7   2  19 1825.25 264.233   3
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  -7   2  19 1496.10 241.221  40
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  -7  -2  18 427.546 168.915   3
  -7   2  18 590.508 181.436   3
  -7  -2  18 702.457 232.013  44
  -7   2  18 380.005 182.537  44
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  -7   2  18 899.254 194.003  40
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  -7   2  17 15709.1 821.154  33
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   8   7   8 13.4510 60.4422  32
  -9   0   8 602.142 145.073  33
  -9   0   8 675.115 133.056  31
  -9   0   8 905.669 168.109  40
  -9   0   6 166.509 125.464  33
  -9   0   6 175.866 108.235  40
  -9   0   4 202.521 123.049  40
  -9   0   2 25968.4 1124.20  33
  -9   0   2 23815.4 1081.44  40
  -9   0   0 7118.38 479.052  33
  -9   0  -2 5284.47 403.343  33
  -9   0  -4 589.504 158.894  33
  -9   0  -6 344.598 129.222  34
  -9   0  -6 759.385 165.926  33
  -9   0  -8 17421.9 839.598  34
  -9   0  -8 18498.7 848.392  33
  -9   1   8 4597.90 333.579  33
  -9  -1   8 3598.97 304.501  31
  -9  -1   8 4456.76 348.135  40
  -9   1   8 4417.53 345.889  40
  -9   1   8 4359.78 330.045  39
  -9   1   7 196.321 115.066  33
  -9  -1   7 209.909 94.4150  31
  -9  -1   7 24.1111 101.492  40
  -9   1   7 268.413 128.687  40
  -9   1   6 10124.6 544.589  33
  -9  -1   6 8738.76 536.971  40
  -9   1   6 8384.94 529.107  40
  -9  -1   5 1580.65 225.993  33
  -9   1   5 1102.32 193.499  33
  -9  -1   5 1026.99 191.432  40
  -9   1   5 1394.93 212.449  40
  -9   1   5 1514.81 222.573  39
  -9  -1   4 5133.85 393.693  33
  -9   1   4 5352.76 394.519  33
  -9   1   4 5117.98 389.657  40
  -9   1   4 5442.55 405.611  39
  -9  -1   3 7028.52 468.667  33
  -9   1   3 6740.37 452.227  40
  -9   1   3 7370.91 485.325  39
  -9  -1   2 3277.89 319.051  33
  -9   1   2 3429.41 304.844  40
  -9   1   2 3578.05 330.718  39
  -9   1   1 8064.20 494.529  40
  -9   1   1 8425.88 534.540  39
  -9  -1   0 3188.81 310.648  33
  -9   1   0 3147.06 269.673  40
  -9   1   0 3288.17 316.973  39
  -9  -1  -1 789.482 180.679  33
  -9   1  -1 1093.63 193.659  33
  -9   1  -1 1019.46 192.522  39
  -9  -1  -2 402.443 140.552  33
  -9   1  -2 131.038 113.022  33
  -9  -1  -3 1419.76 202.064  34
  -9  -1  -3 1938.58 242.809  33
  -9   1  -3 1592.98 227.153  33
  -9  -1  -4 8410.86 537.772  34
  -9  -1  -4 10266.9 571.053  33
  -9   1  -4 9597.89 566.487  33
  -9  -1  -5 172.697 119.835  34
  -9  -1  -5 165.479 118.858  33
  -9   1  -5 102.558 105.279  33
  -9  -1  -6 1381.71 209.128  34
  -9  -1  -6 982.050 181.161  33
  -9   1  -6 907.267 179.489  33
  -9  -1  -7 5117.75 393.194  34
  -9  -1  -7 5310.81 375.907  33
  -9   1  -7 5162.46 391.620  33
  -9  -1  -8 2847.66 279.458  34
  -9  -1  -8 2269.86 239.033  33
  -9   1  -8 2513.33 266.746  33
  -9  -2   7 349.422 130.919  33
  -9   2   7 407.201 120.344  33
  -9  -2   7 535.868 128.762  31
  -9   2   7 656.954 141.996  40
  -9  -2   6 593.696 155.226  33
  -9   2   6 470.897 130.179  33
  -9  -2   6 605.057 127.319  31
  -9   2   6 712.296 155.196  40
  -9  -2   5 25825.7 1165.26  33
  -9   2   5 28081.8 1154.61  33
  -9   2   5 27009.3 1170.16  40
  -9   2   5 28291.9 1194.31  39
  -9  -2   4 558.244 155.064  33
  -9   2   4 712.262 157.628  33
  -9   2   4 299.536 120.614  40
  -9   2   4 502.530 153.707  39
  -9  -2   3 5755.16 404.874  33
  -9   2   3 5520.10 389.425  33
  -9   2   3 4713.25 363.132  40
  -9   2   3 5108.16 394.880  39
  -9  -2   2 905.104 178.147  33
  -9   2   2 827.556 176.432  33
  -9   2   2 997.221 161.499  40
  -9   2   2 1234.02 209.387  39
  -9  -2   1 171.286 121.656  33
  -9   2   1 580.158 147.726  33
  -9   2   1 533.662 123.154  40
  -9   2   1 461.428 145.605  39
  -9  -2   0 595.780 156.887  34
  -9  -2   0 242.027 126.553  33
  -9   2   0 639.179 152.073  33
  -9   2   0 546.576 116.188  40
  -9   2   0 425.404 134.749  39
  -9  -2  -1 4062.61 346.446  34
  -9  -2  -1 5008.60 369.040  33
  -9   2  -1 3867.97 337.861  39
  -9  -2  -2 124.571 114.327  34
  -9  -2  -2 140.701 121.737  33
  -9   2  -2 92.2567 109.994  39
  -9  -2  -3 9311.20 553.059  34
  -9  -2  -3 9492.92 537.636  33
  -9   2  -3 8578.03 509.470  39
  -9  -2  -4 101.627 114.331  34
  -9  -2  -4 289.407 119.225  33
  -9   2  -4 176.735 131.147  33
  -9  -2  -5 1976.85 252.117  34
  -9  -2  -5 2467.66 256.269  33
  -9   2  -5 2913.77 288.531  33
  -9  -2  -6 2862.93 292.631  34
  -9  -2  -6 3006.28 273.549  33
  -9   2  -6 3139.39 298.206  33
  -9  -3   5 90.8823 106.397  33
  -9   3   5 127.071 98.6499  33
  -9   3   5 209.644 110.592  40
  -9   3   5 256.736 126.763  39
  -9  -3   4 1892.17 229.993  33
  -9   3   4 1650.22 198.550  33
  -9   3   4 1913.86 210.051  40
  -9   3   4 1749.23 229.698  39
  -9  -3   3 754.461 161.441  33
  -9   3   3 623.164 136.295  33
  -9   3   3 736.160 132.831  40
  -9   3   3 801.028 176.895  39
  -9  -3   2 839.498 166.508  33
  -9   3   2 1024.04 164.200  33
  -9   3   2 800.156 133.896  40
  -9   3   2 994.433 179.033  39
  -9  -3   1 5016.60 385.438  34
  -9  -3   1 6168.04 400.346  33
  -9   3   1 5761.24 387.528  33
  -9   3   1 4731.12 320.026  40
  -9   3   1 5654.67 397.964  39
  -9  -3   0 706.872 176.021  34
  -9  -3   0 1324.66 195.956  33
  -9   3   0 1327.56 188.886  33
  -9   3   0 1450.81 197.409  39
  -9  -3  -1 148.640 118.134  34
  -9  -3  -1 151.287 113.942  33
  -9   3  -1 45.1282 107.610  33
  -9   3  -1 131.587 120.756  39
  -9  -3  -2 1650.21 236.811  34
  -9  -3  -2 2332.35 245.779  33
  -9   3  -2 2460.25 252.533  33
  -9   3  -2 2252.32 230.286  39
  -9  -3  -3 1612.59 226.497  34
  -9  -3  -3 865.994 166.013  33
  -9   3  -3 1159.63 183.731  33
  -9   3  -3 1485.29 183.697  39
  -9  -3  -4 19841.8 925.583  34
  -9  -3  -4 18731.6 855.656  33
  -9   3  -4 20091.0 843.670  39
   0   0   0    0.00    0.00   0
TITL TS-058 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184   7.747755  13.128627  31.274961  90.0000  90.6141  90.0000
ZERR    1.00   0.000044   0.000082   0.000175   0.0000   0.0005   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H B O F S Se
UNIT 104.00 96.00 16.00 24.00 24.00 8.00 8.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              32671
_shelx_res_file
;
TITL shelxt_a.res in P2(1)/c
    TS-058.res
    created by SHELXL-2018/3 at 12:50:54 on 20-Jul-2019
REM Old TITL TS-058 in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.227, Rweak 0.012, Alpha 0.029
REM <I/s>   0.766 for  302 systematic absences,  Orientation as input
REM Formula found by SHELXT:  C36 N7 O Br2
CELL 1.54184   7.747755  13.128627  31.274961  90.0000  90.6141  90.0000
ZERR    4.00   0.000044   0.000082   0.000175   0.0000   0.0005   0.0000
LATT  1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C H N O Se S F
UNIT 104 96 16 24 8 8 24
EADP F2B O2A
L.S. 10
BOND $H
omit -3 133
temp -103
LIST 4
acta
FMAP 2
PLAN 20
WGHT    0.031400    3.260100
FVAR       3.08996   0.72777
SE1   5    0.657373    0.425778    0.437674    11.00000    0.02959    0.03091 =
         0.03050    0.00076   -0.00250   -0.00819
SE2   5    0.651879    0.640054    0.343770    11.00000    0.02722    0.04291 =
         0.03488   -0.00055   -0.00660   -0.00386
N1    3    0.583348    0.206964    0.442659    11.00000    0.02956    0.02680 =
         0.02464    0.00162    0.00102    0.00092
N2    3    0.385650    0.296488    0.409489    11.00000    0.02280    0.02566 =
         0.02004    0.00059    0.00382   -0.00350
N3    3    0.391379    0.538473    0.293492    11.00000    0.02192    0.03355 =
         0.01968    0.00426    0.00090   -0.00202
N4    3    0.589941    0.605725    0.253466    11.00000    0.02563    0.02742 =
         0.03007    0.00404    0.00683   -0.00236
C1    1    0.713498    0.417090    0.498726    11.00000    0.05255    0.04367 =
         0.03338   -0.00576   -0.01060   -0.00524
AFIX 137
H1A   2    0.620462    0.381536    0.513578    11.00000   -1.50000
H1AB  2    0.726361    0.485887    0.510494    11.00000   -1.50000
H1AC  2    0.821774    0.379496    0.502677    11.00000   -1.50000
AFIX   0
C2    1    0.474815    0.734848    0.362557    11.00000    0.04545    0.06135 =
         0.05542   -0.02245   -0.00783    0.00487
AFIX 137
H2A   2    0.512508    0.767708    0.389198    11.00000   -1.50000
H2AB  2    0.367043    0.697746    0.367425    11.00000   -1.50000
H2AC  2    0.455801    0.786789    0.340499    11.00000   -1.50000
AFIX   0
C3    1    0.538495    0.300878    0.430470    11.00000    0.02399    0.02949 =
         0.01980    0.00001    0.00293   -0.00177
C4    1    0.741844    0.176882    0.465267    11.00000    0.04105    0.04066 =
         0.04981    0.00328   -0.01164    0.00864
AFIX 137
H4A   2    0.719025    0.171376    0.495941    11.00000   -1.50000
H4AB  2    0.831422    0.228253    0.460559    11.00000   -1.50000
H4AC  2    0.781135    0.110890    0.454429    11.00000   -1.50000
AFIX   0
C5    1    0.453646    0.139498    0.430352    11.00000    0.03490    0.02833 =
         0.02282   -0.00161    0.00868   -0.00289
C6    1    0.438012    0.034346    0.435716    11.00000    0.05316    0.02894 =
         0.03273    0.00308    0.01380   -0.00005
AFIX  43
H6    2    0.522600   -0.004595    0.450651    11.00000   -1.20000
AFIX   0
C7    1    0.292524   -0.009395    0.418034    11.00000    0.06196    0.02902 =
         0.04916   -0.00351    0.02153   -0.01473
AFIX  43
H7    2    0.276908   -0.080869    0.420733    11.00000   -1.20000
AFIX   0
C8    1    0.166642    0.047445    0.396217    11.00000    0.04522    0.04217 =
         0.04822   -0.01099    0.01250   -0.02098
AFIX  43
H8    2    0.068092    0.013546    0.384810    11.00000   -1.20000
AFIX   0
C9    1    0.181905    0.152280    0.390779    11.00000    0.03247    0.03949 =
         0.03322   -0.00612    0.00749   -0.00903
AFIX  43
H9    2    0.097531    0.191347    0.375827    11.00000   -1.20000
AFIX   0
C10   1    0.329301    0.195812    0.408765    11.00000    0.02955    0.02683 =
         0.02261   -0.00148    0.00955   -0.00643
C11   1    0.537414    0.594276    0.293692    11.00000    0.02201    0.02889 =
         0.02672    0.00269    0.00139    0.00167
C12   1    0.743622    0.660868    0.239246    11.00000    0.03626    0.04338 =
         0.04600    0.00291    0.01541   -0.01393
AFIX 137
H12A  2    0.789534    0.702111    0.262879    11.00000   -1.50000
H12B  2    0.712557    0.705366    0.215211    11.00000   -1.50000
H12C  2    0.831466    0.611974    0.230146    11.00000   -1.50000
AFIX   0
C13   1    0.476658    0.554699    0.226283    11.00000    0.03170    0.02501 =
         0.02555    0.00231    0.00557   -0.00024
C14   1    0.473859    0.542227    0.182216    11.00000    0.05409    0.04121 =
         0.02650    0.00188    0.01311   -0.00769
AFIX  43
H14   2    0.559900    0.571217    0.164547    11.00000   -1.20000
AFIX   0
C15   1    0.339576    0.485535    0.165461    11.00000    0.06731    0.05003 =
         0.02291   -0.00452    0.00637   -0.01418
AFIX  43
H15   2    0.332824    0.475704    0.135395    11.00000   -1.20000
AFIX   0
C16   1    0.212653    0.441897    0.191270    11.00000    0.05329    0.04365 =
         0.02901   -0.00238   -0.00182   -0.01316
AFIX  43
H16   2    0.123143    0.402895    0.178266    11.00000   -1.20000
AFIX   0
C17   1    0.214378    0.454072    0.234851    11.00000    0.03052    0.04088 =
         0.02579    0.00586    0.00094   -0.00656
AFIX  43
H17   2    0.128460    0.424864    0.252494    11.00000   -1.20000
AFIX   0
C18   1    0.349507    0.511748    0.251610    11.00000    0.02745    0.02811 =
         0.02007    0.00396    0.00204    0.00164
C19   1    0.304459    0.380899    0.387949    11.00000    0.02144    0.02745 =
         0.01904   -0.00162    0.00005   -0.00379
C20   1    0.152188    0.422232    0.403187    11.00000    0.02270    0.03884 =
         0.02012    0.00118    0.00390   -0.00243
AFIX  43
H20   2    0.099529    0.395370    0.428055    11.00000   -1.20000
AFIX   0
C21   1    0.078601    0.503374    0.381425    11.00000    0.02226    0.04539 =
         0.02782    0.00092    0.00548    0.00542
AFIX  43
H21   2   -0.025378    0.532601    0.391576    11.00000   -1.20000
AFIX   0
C22   1    0.154693    0.542724    0.344915    11.00000    0.02390    0.03941 =
         0.02688    0.00400   -0.00148    0.00325
AFIX  43
H22   2    0.103140    0.597916    0.329851    11.00000   -1.20000
AFIX   0
C23   1    0.307200    0.499722    0.330998    11.00000    0.02164    0.03420 =
         0.01805    0.00154    0.00166   -0.00543
C24   1    0.382880    0.417968    0.351637    11.00000    0.01805    0.03191 =
         0.02090   -0.00001    0.00200   -0.00113
AFIX  43
H24   2    0.485820    0.388053    0.341198    11.00000   -1.20000
AFIX   0
S2    6    0.237089    0.271809    0.530759    11.00000    0.04177    0.03563 =
         0.02388   -0.00019    0.00779   -0.01083
F4    7    0.148115    0.148178    0.591636    11.00000    0.08064    0.11740 =
         0.07601    0.07212   -0.02331   -0.02887
F5    7   -0.064671    0.220054    0.559766    11.00000    0.03608    0.08981 =
         0.08215    0.02146    0.00085   -0.01705
F6    7    0.069613    0.099487    0.529378    11.00000    0.10228    0.04029 =
         0.13121   -0.00463   -0.02548   -0.02626
O4    4    0.234755    0.352294    0.561595    11.00000    0.06192    0.04632 =
         0.05253   -0.01870    0.00554   -0.01371
O5    4    0.154723    0.294492    0.490601    11.00000    0.09557    0.06726 =
         0.02626    0.01625    0.00001   -0.00121
O6    4    0.396969    0.216630    0.528726    11.00000    0.04460    0.08443 =
         0.06086   -0.01310    0.01395    0.00161
C26   1    0.092313    0.179706    0.553748    11.00000    0.04647    0.04435 =
         0.05385    0.02049   -0.01520   -0.01424
Part 1
S1A   6    0.829795    0.334455    0.306035    21.00000    0.02471    0.02841 =
         0.03809   -0.00522    0.00448    0.00228
F1A   7    0.810419    0.212504    0.239253    21.00000    0.05740    0.05138 =
         0.07450   -0.03489    0.00127   -0.00556
F2A   7    0.591872    0.310014    0.246310    21.00000    0.03241    0.06425 =
         0.07708   -0.01277   -0.01414   -0.01094
F3A   7    0.829155    0.371457    0.223382    21.00000    0.05609    0.07403 =
         0.04520    0.00641   -0.00936   -0.02264
O1A   4    0.720019    0.270680    0.331471    21.00000    0.04619    0.05301 =
         0.06044    0.00190    0.02166   -0.00611
O2A   4    1.013371    0.310536    0.306284    21.00000    0.02956    0.03318 =
         0.03964    0.00301    0.00338    0.00339
O3A   4    0.792029    0.441544    0.308516    21.00000    0.04251    0.03248 =
         0.05869   -0.01681   -0.00929    0.00895
C27A  1    0.765946    0.305642    0.250613    21.00000    0.03385    0.03683 =
         0.04614   -0.01022   -0.00108   -0.00520
Part 2
C27B  1    0.867207    0.268760    0.311362   -21.00000    0.04581    0.03985 =
         0.03130   -0.00600   -0.01554    0.01439
O1B   4    0.797643    0.432754    0.271913   -21.00000    0.03847    0.03101 =
         0.13604    0.01094   -0.01846    0.00220
O2B   4    0.583387    0.299894    0.267915   -21.00000    0.02574    0.05403 =
         0.06612   -0.00785   -0.00883   -0.00344
O3B   4    0.858074    0.280757    0.229333   -21.00000    0.05314    0.11658 =
         0.02714   -0.02183    0.00163    0.01815
F1B   7    0.784620    0.295068    0.346492   -21.00000    0.04453    0.12400 =
         0.04057   -0.00396    0.01355    0.01709
F2B   7    1.021700    0.294736    0.315211   -21.00000    0.02956    0.03318 =
         0.03964    0.00301    0.00338    0.00339
F3B   7    0.866778    0.168705    0.309296   -21.00000    0.05933    0.03835 =
         0.09450    0.01828   -0.02108   -0.00933
S1B   6    0.761964    0.325677    0.263914   -21.00000    0.02444    0.03385 =
         0.04488    0.00251    0.00282    0.00402
Part 0
HKLF 4
REM  shelxt_a.res in P2(1)/c
REM wR2 = 0.0704, GooF = S = 1.020, Restrained GooF = 1.020 for all data
REM R1 = 0.0282 for 5268 Fo > 4sig(Fo) and 0.0299 for all 5613 data
REM 486 parameters refined using 0 restraints
END
WGHT      0.0314      3.2601
REM Highest difference peak  0.604,  deepest hole -0.775,  1-sigma level  0.057
Q1    1   0.6837  0.5964  0.3277  11.00000  0.05    0.60
Q2    1   0.1355  0.1078  0.5036  11.00000  0.05    0.50
Q3    1   0.2292  0.1203  0.5705  11.00000  0.05    0.41
Q4    1   0.1499  0.0972  0.5605  11.00000  0.05    0.38
Q5    1   0.2598  0.3056  0.4935  11.00000  0.05    0.36
Q6    1  -0.0246  0.1703  0.5377  11.00000  0.05    0.35
Q7    1   0.2183  0.3974  0.2271  11.00000  0.05    0.33
Q8    1   0.6596  0.6970  0.3302  11.00000  0.05    0.33
Q9    1   0.7940  0.2167  0.3302  11.00000  0.05    0.31
Q10   1   0.7954  0.3875  0.3315  11.00000  0.05    0.29
Q11   1   0.7068  0.3829  0.4210  11.00000  0.05    0.28
Q12   1   0.3451  0.5225  0.3126  11.00000  0.05    0.26
Q13   1   0.3824  0.2761  0.5208  11.00000  0.05    0.24
Q14   1   0.3656  0.5199  0.2722  11.00000  0.05    0.24
Q15   1   0.3971  0.5414  0.2382  11.00000  0.05    0.23
Q16   1   0.1695  0.2244  0.5402  11.00000  0.05    0.23
Q17   1   0.1373  0.1392  0.6007  11.00000  0.05    0.22
Q18   1   0.0321  0.0872  0.5305  11.00000  0.05    0.22
Q19   1   0.1960  0.3032  0.5726  11.00000  0.05    0.22
Q20   1   0.0867  0.3344  0.5000  11.00000  0.05    0.22
;
_shelx_res_checksum              96970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se1 0.65737(3) 0.42578(2) 0.43767(2) 0.03035(8) Uani d 1 . .
Se Se2 0.65188(3) 0.64005(2) 0.34377(2) 0.03505(8) Uani d 1 . .
N N1 0.5833(2) 0.20696(14) 0.44266(6) 0.0270(4) Uani d 1 . .
N N2 0.3857(2) 0.29649(13) 0.40949(5) 0.0228(4) Uani d 1 . .
N N3 0.3914(2) 0.53847(14) 0.29349(5) 0.0250(4) Uani d 1 . .
N N4 0.5899(2) 0.60572(14) 0.25347(6) 0.0277(4) Uani d 1 . .
C C1 0.7135(4) 0.4171(2) 0.49873(8) 0.0433(6) Uani d 1 . .
H H1A 0.620462 0.381536 0.513578 0.065 Uiso calc 1 . .
H H1AB 0.726361 0.485887 0.510494 0.065 Uiso calc 1 . .
H H1AC 0.821774 0.379496 0.502677 0.065 Uiso calc 1 . .
C C2 0.4748(4) 0.7348(3) 0.36256(10) 0.0541(7) Uani d 1 . .
H H2A 0.512508 0.767708 0.389198 0.081 Uiso calc 1 . .
H H2AB 0.367043 0.697746 0.367425 0.081 Uiso calc 1 . .
H H2AC 0.455801 0.786789 0.340499 0.081 Uiso calc 1 . .
C C3 0.5385(3) 0.30088(16) 0.43047(6) 0.0244(4) Uani d 1 . .
C C4 0.7418(3) 0.1769(2) 0.46527(9) 0.0439(6) Uani d 1 . .
H H4A 0.719025 0.171376 0.495941 0.066 Uiso calc 1 . .
H H4AB 0.831422 0.228253 0.460559 0.066 Uiso calc 1 . .
H H4AC 0.781135 0.110890 0.454429 0.066 Uiso calc 1 . .
C C5 0.4536(3) 0.13950(17) 0.43035(7) 0.0286(5) Uani d 1 . .
C C6 0.4380(4) 0.03435(18) 0.43572(8) 0.0382(6) Uani d 1 . .
H H6 0.522600 -0.004595 0.450651 0.046 Uiso calc 1 . .
C C7 0.2925(4) -0.0094(2) 0.41803(9) 0.0466(7) Uani d 1 . .
H H7 0.276908 -0.080869 0.420733 0.056 Uiso calc 1 . .
C C8 0.1666(4) 0.0474(2) 0.39622(9) 0.0451(7) Uani d 1 . .
H H8 0.068092 0.013546 0.384810 0.054 Uiso calc 1 . .
C C9 0.1819(3) 0.15228(19) 0.39078(8) 0.0350(5) Uani d 1 . .
H H9 0.097531 0.191347 0.375827 0.042 Uiso calc 1 . .
C C10 0.3293(3) 0.19581(16) 0.40876(7) 0.0263(4) Uani d 1 . .
C C11 0.5374(3) 0.59428(17) 0.29369(7) 0.0259(4) Uani d 1 . .
C C12 0.7436(3) 0.6609(2) 0.23925(9) 0.0418(6) Uani d 1 . .
H H12A 0.789534 0.702111 0.262879 0.063 Uiso calc 1 . .
H H12B 0.712557 0.705366 0.215211 0.063 Uiso calc 1 . .
H H12C 0.831466 0.611974 0.230146 0.063 Uiso calc 1 . .
C C13 0.4767(3) 0.55470(16) 0.22628(7) 0.0274(4) Uani d 1 . .
C C14 0.4739(4) 0.5422(2) 0.18222(8) 0.0405(6) Uani d 1 . .
H H14 0.559900 0.571217 0.164547 0.049 Uiso calc 1 . .
C C15 0.3396(4) 0.4855(2) 0.16546(8) 0.0467(7) Uani d 1 . .
H H15 0.332824 0.475704 0.135395 0.056 Uiso calc 1 . .
C C16 0.2127(4) 0.4419(2) 0.19127(8) 0.0420(6) Uani d 1 . .
H H16 0.123143 0.402895 0.178266 0.050 Uiso calc 1 . .
C C17 0.2144(3) 0.45407(19) 0.23485(7) 0.0324(5) Uani d 1 . .
H H17 0.128460 0.424864 0.252494 0.039 Uiso calc 1 . .
C C18 0.3495(3) 0.51175(16) 0.25161(6) 0.0252(4) Uani d 1 . .
C C19 0.3045(3) 0.38090(16) 0.38795(6) 0.0226(4) Uani d 1 . .
C C20 0.1522(3) 0.42223(17) 0.40319(7) 0.0272(5) Uani d 1 . .
H H20 0.099529 0.395370 0.428055 0.033 Uiso calc 1 . .
C C21 0.0786(3) 0.50337(19) 0.38142(7) 0.0318(5) Uani d 1 . .
H H21 -0.025378 0.532601 0.391576 0.038 Uiso calc 1 . .
C C22 0.1547(3) 0.54272(19) 0.34491(7) 0.0301(5) Uani d 1 . .
H H22 0.103140 0.597916 0.329851 0.036 Uiso calc 1 . .
C C23 0.3072(3) 0.49972(17) 0.33100(6) 0.0246(4) Uani d 1 . .
C C24 0.3829(3) 0.41797(16) 0.35164(6) 0.0236(4) Uani d 1 . .
H H24 0.485820 0.388053 0.341198 0.028 Uiso calc 1 . .
S S2 0.23709(8) 0.27181(4) 0.53076(2) 0.03371(14) Uani d 1 . .
F F4 0.1481(3) 0.14818(19) 0.59164(7) 0.0915(8) Uani d 1 . .
F F5 -0.0647(2) 0.22005(16) 0.55977(7) 0.0693(5) Uani d 1 . .
F F6 0.0696(3) 0.09949(15) 0.52938(9) 0.0915(7) Uani d 1 . .
O O4 0.2348(3) 0.35229(15) 0.56160(7) 0.0536(5) Uani d 1 . .
O O5 0.1547(3) 0.29449(18) 0.49060(6) 0.0630(6) Uani d 1 . .
O O6 0.3970(3) 0.21663(19) 0.52873(7) 0.0632(6) Uani d 1 . .
C C26 0.0923(4) 0.1797(2) 0.55375(9) 0.0483(7) Uani d 1 . .
S S1A 0.82979(10) 0.33445(8) 0.30604(3) 0.0304(3) Uani d 0.728(3) A 1
F F1A 0.8104(4) 0.2125(2) 0.23925(10) 0.0611(8) Uani d 0.728(3) A 1
F F2A 0.5919(5) 0.3100(3) 0.24631(12) 0.0580(9) Uani d 0.728(3) A 1
F F3A 0.8292(3) 0.3715(2) 0.22338(7) 0.0585(7) Uani d 0.728(3) A 1
O O1A 0.7200(5) 0.2707(3) 0.33147(13) 0.0531(9) Uani d 0.728(3) A 1
O O2A 1.0134(13) 0.3105(6) 0.3063(2) 0.0341(11) Uani d 0.728(3) A 1
O O3A 0.7920(3) 0.44154(19) 0.30852(10) 0.0446(7) Uani d 0.728(3) A 1
C C27A 0.7659(14) 0.3056(8) 0.2506(3) 0.039(2) Uani d 0.728(3) A 1
C C27B 0.8672(13) 0.2688(10) 0.3114(3) 0.039(2) Uani d 0.272(3) A 2
O O1B 0.7976(10) 0.4328(6) 0.2719(4) 0.069(3) Uani d 0.272(3) A 2
O O2B 0.5834(15) 0.2999(10) 0.2679(4) 0.049(3) Uani d 0.272(3) A 2
O O3B 0.8581(12) 0.2808(11) 0.2293(3) 0.066(3) Uani d 0.272(3) A 2
F F1B 0.7846(11) 0.2951(9) 0.3465(3) 0.070(3) Uani d 0.272(3) A 2
F F2B 1.022(3) 0.2947(16) 0.3152(6) 0.0341(11) Uani d 0.272(3) A 2
F F3B 0.8668(9) 0.1687(5) 0.3093(2) 0.064(2) Uani d 0.272(3) A 2
S S1B 0.7620(8) 0.3257(5) 0.26391(18) 0.0344(11) Uani d 0.272(3) A 2
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
Se1 0.02959(13) 0.03091(14) 0.03050(13) -0.00819(9) -0.00250(9) 0.00076(9)
Se2 0.02722(14) 0.04291(16) 0.03488(14) -0.00386(10) -0.00660(10) -0.00055(10)
N1 0.0296(9) 0.0268(9) 0.0246(9) 0.0009(7) 0.0010(7) 0.0016(7)
N2 0.0228(8) 0.0257(9) 0.0200(8) -0.0035(7) 0.0038(6) 0.0006(7)
N3 0.0219(8) 0.0336(10) 0.0197(8) -0.0020(7) 0.0009(7) 0.0043(7)
N4 0.0256(9) 0.0274(9) 0.0301(9) -0.0024(7) 0.0068(7) 0.0040(7)
C1 0.0525(16) 0.0437(15) 0.0334(13) -0.0052(12) -0.0106(11) -0.0058(11)
C2 0.0454(16) 0.0613(19) 0.0554(17) 0.0049(14) -0.0078(13) -0.0225(15)
C3 0.0240(10) 0.0295(11) 0.0198(10) -0.0018(8) 0.0029(8) 0.0000(8)
C4 0.0410(14) 0.0407(14) 0.0498(15) 0.0086(11) -0.0116(12) 0.0033(12)
C5 0.0349(12) 0.0283(11) 0.0228(10) -0.0029(9) 0.0087(9) -0.0016(8)
C6 0.0532(15) 0.0289(12) 0.0327(12) -0.0001(11) 0.0138(11) 0.0031(10)
C7 0.0620(17) 0.0290(13) 0.0492(15) -0.0147(12) 0.0215(13) -0.0035(11)
C8 0.0452(15) 0.0422(14) 0.0482(15) -0.0210(12) 0.0125(12) -0.0110(12)
C9 0.0325(12) 0.0395(13) 0.0332(12) -0.0090(10) 0.0075(10) -0.0061(10)
C10 0.0296(11) 0.0268(11) 0.0226(10) -0.0064(9) 0.0096(8) -0.0015(8)
C11 0.0220(10) 0.0289(11) 0.0267(11) 0.0017(8) 0.0014(8) 0.0027(9)
C12 0.0363(13) 0.0434(14) 0.0460(14) -0.0139(11) 0.0154(11) 0.0029(11)
C13 0.0317(11) 0.0250(11) 0.0255(11) -0.0002(9) 0.0056(9) 0.0023(8)
C14 0.0541(15) 0.0412(14) 0.0265(12) -0.0077(12) 0.0131(11) 0.0019(10)
C15 0.0673(18) 0.0500(16) 0.0229(12) -0.0142(14) 0.0064(11) -0.0045(11)
C16 0.0533(16) 0.0437(14) 0.0290(12) -0.0132(12) -0.0018(11) -0.0024(10)
C17 0.0305(11) 0.0409(13) 0.0258(11) -0.0066(10) 0.0009(9) 0.0059(9)
C18 0.0275(10) 0.0281(11) 0.0201(10) 0.0016(9) 0.0020(8) 0.0040(8)
C19 0.0214(10) 0.0275(11) 0.0190(9) -0.0038(8) 0.0001(8) -0.0016(8)
C20 0.0227(10) 0.0388(12) 0.0201(10) -0.0024(9) 0.0039(8) 0.0012(9)
C21 0.0223(10) 0.0454(13) 0.0278(11) 0.0054(10) 0.0055(8) 0.0009(10)
C22 0.0239(11) 0.0394(13) 0.0269(11) 0.0032(9) -0.0015(9) 0.0040(9)
C23 0.0216(10) 0.0342(11) 0.0181(10) -0.0054(9) 0.0017(8) 0.0015(8)
C24 0.0180(9) 0.0319(11) 0.0209(10) -0.0011(8) 0.0020(8) 0.0000(8)
S2 0.0418(3) 0.0356(3) 0.0239(3) -0.0108(2) 0.0078(2) -0.0002(2)
F4 0.0806(14) 0.1174(18) 0.0760(14) -0.0289(13) -0.0233(11) 0.0721(14)
F5 0.0361(9) 0.0898(14) 0.0821(13) -0.0170(9) 0.0008(8) 0.0215(11)
F6 0.1023(17) 0.0403(10) 0.131(2) -0.0263(11) -0.0255(15) -0.0046(12)
O4 0.0619(13) 0.0463(11) 0.0525(12) -0.0137(9) 0.0055(9) -0.0187(9)
O5 0.0956(17) 0.0673(14) 0.0263(9) -0.0012(12) 0.0000(10) 0.0162(9)
O6 0.0446(11) 0.0844(16) 0.0609(13) 0.0016(11) 0.0140(10) -0.0131(12)
C26 0.0465(16) 0.0443(16) 0.0538(16) -0.0142(12) -0.0152(12) 0.0205(13)
S1A 0.0247(4) 0.0284(6) 0.0381(5) 0.0023(3) 0.0045(3) -0.0052(3)
F1A 0.0574(16) 0.0514(15) 0.0745(18) -0.0056(13) 0.0013(13) -0.0349(14)
F2A 0.0324(14) 0.0642(19) 0.077(2) -0.0109(12) -0.0141(19) -0.013(2)
F3A 0.0561(15) 0.0740(19) 0.0452(13) -0.0226(14) -0.0094(11) 0.0064(12)
O1A 0.046(2) 0.0530(18) 0.060(2) -0.0061(16) 0.0217(17) 0.0019(17)
O2A 0.0296(13) 0.033(3) 0.040(4) 0.0034(18) 0.003(2) 0.0030(18)
O3A 0.0425(14) 0.0325(13) 0.0587(18) 0.0090(11) -0.0093(13) -0.0168(12)
C27A 0.034(3) 0.037(4) 0.046(5) -0.005(3) -0.001(4) -0.010(3)
C27B 0.046(6) 0.040(7) 0.031(5) 0.014(5) -0.016(4) -0.006(4)
O1B 0.038(4) 0.031(4) 0.136(10) 0.002(3) -0.018(5) 0.011(5)
O2B 0.026(4) 0.054(5) 0.066(7) -0.003(3) -0.009(5) -0.008(6)
O3B 0.053(5) 0.117(12) 0.027(4) 0.018(6) 0.002(4) -0.022(5)
F1B 0.045(5) 0.124(9) 0.041(4) 0.017(5) 0.014(3) -0.004(4)
F2B 0.0296(13) 0.033(3) 0.040(4) 0.0034(18) 0.003(2) 0.0030(18)
F3B 0.059(4) 0.038(3) 0.095(5) -0.009(3) -0.021(3) 0.018(3)
S1B 0.0244(14) 0.034(2) 0.045(3) 0.0040(15) 0.003(2) 0.0025(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 20 0.0356
4 5 1 0.0991
2 4 16 0.0756
-4 2 9 0.1119
-5 0 3 0.1100
0 -5 16 0.0254
0 -1 -20 0.0716
0 -8 -5 0.0539
0 7 -12 0.0340
-4 5 -9 0.0766
3 3 -13 0.0990
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 Se1 C1 . . 99.69(10) ?
C11 Se2 C2 . . 97.32(11) ?
C3 N1 C5 . . 108.90(18) ?
C3 N1 C4 . . 126.9(2) ?
C5 N1 C4 . . 124.16(19) ?
C3 N2 C10 . . 108.78(18) ?
C3 N2 C19 . . 124.90(17) ?
C10 N2 C19 . . 126.05(18) ?
C11 N3 C18 . . 109.19(17) ?
C11 N3 C23 . . 125.12(17) ?
C18 N3 C23 . . 125.06(17) ?
C11 N4 C13 . . 109.01(18) ?
C11 N4 C12 . . 126.7(2) ?
C13 N4 C12 . . 124.24(19) ?
Se1 C1 H1A . . 109.5 ?
Se1 C1 H1AB . . 109.5 ?
H1A C1 H1AB . . 109.5 ?
Se1 C1 H1AC . . 109.5 ?
H1A C1 H1AC . . 109.5 ?
H1AB C1 H1AC . . 109.5 ?
Se2 C2 H2A . . 109.5 ?
Se2 C2 H2AB . . 109.5 ?
H2A C2 H2AB . . 109.5 ?
Se2 C2 H2AC . . 109.5 ?
H2A C2 H2AC . . 109.5 ?
H2AB C2 H2AC . . 109.5 ?
N1 C3 N2 . . 108.89(18) ?
N1 C3 Se1 . . 129.86(16) ?
N2 C3 Se1 . . 121.22(16) ?
N1 C4 H4A . . 109.5 ?
N1 C4 H4AB . . 109.5 ?
H4A C4 H4AB . . 109.5 ?
N1 C4 H4AC . . 109.5 ?
H4A C4 H4AC . . 109.5 ?
H4AB C4 H4AC . . 109.5 ?
C10 C5 N1 . . 106.97(19) ?
C10 C5 C6 . . 121.7(2) ?
N1 C5 C6 . . 131.3(2) ?
C7 C6 C5 . . 115.9(3) ?
C7 C6 H6 . . 122.1 ?
C5 C6 H6 . . 122.1 ?
C6 C7 C8 . . 122.5(2) ?
C6 C7 H7 . . 118.8 ?
C8 C7 H7 . . 118.8 ?
C9 C8 C7 . . 121.8(2) ?
C9 C8 H8 . . 119.1 ?
C7 C8 H8 . . 119.1 ?
C10 C9 C8 . . 115.3(2) ?
C10 C9 H9 . . 122.3 ?
C8 C9 H9 . . 122.3 ?
C5 C10 C9 . . 122.8(2) ?
C5 C10 N2 . . 106.42(19) ?
C9 C10 N2 . . 130.8(2) ?
N4 C11 N3 . . 108.73(18) ?
N4 C11 Se2 . . 126.88(16) ?
N3 C11 Se2 . . 124.28(15) ?
N4 C12 H12A . . 109.5 ?
N4 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N4 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N4 C13 C14 . . 131.9(2) ?
N4 C13 C18 . . 107.11(18) ?
C14 C13 C18 . . 121.0(2) ?
C15 C14 C13 . . 116.4(2) ?
C15 C14 H14 . . 121.8 ?
C13 C14 H14 . . 121.8 ?
C14 C15 C16 . . 122.2(2) ?
C14 C15 H15 . . 118.9 ?
C16 C15 H15 . . 118.9 ?
C17 C16 C15 . . 121.7(2) ?
C17 C16 H16 . . 119.2 ?
C15 C16 H16 . . 119.2 ?
C16 C17 C18 . . 115.9(2) ?
C16 C17 H17 . . 122.0 ?
C18 C17 H17 . . 122.0 ?
C17 C18 C13 . . 122.8(2) ?
C17 C18 N3 . . 131.26(19) ?
C13 C18 N3 . . 105.94(18) ?
C24 C19 C20 . . 121.8(2) ?
C24 C19 N2 . . 117.53(18) ?
C20 C19 N2 . . 120.64(18) ?
C21 C20 C19 . . 118.65(19) ?
C21 C20 H20 . . 120.7 ?
C19 C20 H20 . . 120.7 ?
C20 C21 C22 . . 120.9(2) ?
C20 C21 H21 . . 119.5 ?
C22 C21 H21 . . 119.5 ?
C23 C22 C21 . . 118.5(2) ?
C23 C22 H22 . . 120.7 ?
C21 C22 H22 . . 120.7 ?
C24 C23 C22 . . 122.01(19) ?
C24 C23 N3 . . 117.49(18) ?
C22 C23 N3 . . 120.49(19) ?
C23 C24 C19 . . 118.02(19) ?
C23 C24 H24 . . 121.0 ?
C19 C24 H24 . . 121.0 ?
O4 S2 O5 . . 115.36(14) ?
O4 S2 O6 . . 114.79(14) ?
O5 S2 O6 . . 116.21(14) ?
O4 S2 C26 . . 102.35(14) ?
O5 S2 C26 . . 102.44(13) ?
O6 S2 C26 . . 102.69(14) ?
F6 C26 F4 . . 108.1(3) ?
F6 C26 F5 . . 106.4(2) ?
F4 C26 F5 . . 106.6(3) ?
F6 C26 S2 . . 112.8(2) ?
F4 C26 S2 . . 111.59(19) ?
F5 C26 S2 . . 111.08(19) ?
O3A S1A O1A . . 114.6(2) ?
O3A S1A O2A . . 114.2(4) ?
O1A S1A O2A . . 117.0(3) ?
O3A S1A C27A . . 101.5(4) ?
O1A S1A C27A . . 104.3(4) ?
O2A S1A C27A . . 102.3(5) ?
F3A C27A F1A . . 109.6(7) ?
F3A C27A F2A . . 106.6(8) ?
F1A C27A F2A . . 106.0(7) ?
F3A C27A S1A . . 112.2(6) ?
F1A C27A S1A . . 112.1(7) ?
F2A C27A S1A . . 110.0(5) ?
F2B C27B F3B . . 106.2(13) ?
F2B C27B F1B . . 108.7(13) ?
F3B C27B F1B . . 107.5(11) ?
F2B C27B S1B . . 112.5(10) ?
F3B C27B S1B . . 111.4(7) ?
F1B C27B S1B . . 110.4(8) ?
O2B S1B O3B . . 118.4(7) ?
O2B S1B O1B . . 113.3(7) ?
O3B S1B O1B . . 115.1(9) ?
O2B S1B C27B . . 104.7(7) ?
O3B S1B C27B . . 102.1(6) ?
O1B S1B C27B . . 99.9(7) ?
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
Se1 C3 . 1.893(2) ?
Se1 C1 . 1.957(2) ?
Se2 C11 . 1.890(2) ?
Se2 C2 . 1.948(3) ?
N1 C3 . 1.335(3) ?
N1 C5 . 1.391(3) ?
N1 C4 . 1.465(3) ?
N2 C3 . 1.349(3) ?
N2 C10 . 1.392(3) ?
N2 C19 . 1.438(3) ?
N3 C11 . 1.348(3) ?
N3 C18 . 1.391(3) ?
N3 C23 . 1.441(3) ?
N4 C11 . 1.335(3) ?
N4 C13 . 1.388(3) ?
N4 C12 . 1.467(3) ?
C1 H1A . 0.9800 ?
C1 H1AB . 0.9800 ?
C1 H1AC . 0.9800 ?
C2 H2A . 0.9800 ?
C2 H2AB . 0.9800 ?
C2 H2AC . 0.9800 ?
C4 H4A . 0.9800 ?
C4 H4AB . 0.9800 ?
C4 H4AC . 0.9800 ?
C5 C10 . 1.384(3) ?
C5 C6 . 1.396(3) ?
C6 C7 . 1.376(4) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.400(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.392(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.390(3) ?
C9 H9 . 0.9500 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.388(3) ?
C13 C18 . 1.390(3) ?
C14 C15 . 1.378(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.401(4) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.372(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.390(3) ?
C17 H17 . 0.9500 ?
C19 C24 . 1.382(3) ?
C19 C20 . 1.388(3) ?
C20 C21 . 1.384(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.390(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.384(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.380(3) ?
C24 H24 . 0.9500 ?
S2 O4 . 1.4308(19) ?
S2 O5 . 1.434(2) ?
S2 O6 . 1.437(2) ?
S2 C26 . 1.804(3) ?
F4 C26 . 1.323(3) ?
F5 C26 . 1.342(4) ?
F6 C26 . 1.311(4) ?
S1A O3A . 1.438(3) ?
S1A O1A . 1.439(4) ?
S1A O2A . 1.456(9) ?
S1A C27A . 1.837(9) ?
F1A C27A . 1.320(9) ?
F2A C27A . 1.355(11) ?
F3A C27A . 1.312(11) ?
C27B F2B . 1.25(3) ?
C27B F3B . 1.315(14) ?
C27B F1B . 1.323(13) ?
C27B S1B . 1.844(12) ?
O1B S1B . 1.454(10) ?
O2B S1B . 1.431(13) ?
O3B S1B . 1.445(8) ?