#------------------------------------------------------------------------------
#$Date: 2025-05-14 03:05:04 +0100 (Wed, 14 May 2025) $
#$Revision: 299654 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023506.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_2023506
loop_
_publ_author_name
'O'Connor, Molly A.'
'Pavlishchuk, Anna V.'
'Butcher, Raymond J.'
'Pavlishchuk, Vitaly V.'
'Addison, Anthony W.'
_publ_section_title
;
 Some thioether-ketones and their related derivatives
;
_journal_coeditor_code           JY2055
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004037
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C18 H18 O2 S2'
_chemical_formula_moiety         'C18 H18 O2 S2'
_chemical_formula_sum            'C18 H18 O2 S2'
_chemical_formula_weight         330.44
_chemical_name_common
;
Dtdpe 1,8-diphenyl-3,6-dithiaoctane-1,8-dione
;
_chemical_name_systematic
;
2-({2-[(2-oxo-2-phenylethyl)sulfanyl]ethyl}sulfanyl)-1-phenylethan-1-one
;
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 92.868(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1639(2)
_cell_length_b                   11.1078(3)
_cell_length_c                   14.8132(5)
_cell_measurement_reflns_used    12805
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9120
_cell_measurement_theta_min      4.9450
_cell_volume                     848.61(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31356
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.445
_diffrn_reflns_theta_min         4.979
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       needle
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.327
_refine_ls_extinction_coef       0.0069(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.1934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                1464
_reflns_number_total             1802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2055.cif
_cod_data_source_block           Dtdpe
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023506
_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  -1-4.53384 7.06332  27
   0   0  -1 4.91598 6.53141  28
   0   0  -1 20.9950 10.2789   6
   0   0   1 1.84568 6.25192  33
   0   0  -2 71156.7 2495.81  28
   0   0  -2 70265.9 2490.73  27
   0   0  -2 68074.2 2477.03  26
   0   0  -2 69888.4 2492.29   6
   0   0   2 63070.7 2475.16  33
   0   0  -3 27.5728 29.6742   6
   0   0  -3-6.69319 30.1541  27
   0   0  -3-7.24955 28.8933  28
   0   0  -3-14.2724 32.1499  32
   0   0   3 5.59463 27.3089  33
   0   0  -3 16.3155 25.0285  26
   0   0  -4 54556.0 2020.90  26
   0   0  -4 52794.0 2043.99  28
   0   0  -4 54896.8 2044.95  29
   0   0  -4 52473.3 2034.74  27
   0   0  -4 54006.6 2047.19  32
   0   0   4 54960.0 2027.23  34
   0   0   4 52990.9 2020.39  33
   0   0  -4 54776.7 2042.50   6
   0   0  -5 127.314 50.9972  29
   0   0  -5 24.2610 37.7944  28
   0   0  -5-11.1787 36.3775  27
   0   0  -5 11.7796 38.3330  32
   0   0   5-9.69862 31.5613  33
   0   0   5 19.8381 30.9044  34
   0   0  -5-22.8477 32.1949   6
   0   0  -6 55062.8 2217.75  28
   0   0  -6 57328.3 2215.47  29
   0   0  -6 54948.5 2209.65   6
   0   0   6 57307.4 2190.78  33
   0   0  -6 57524.9 2218.79  32
   0   0   6 60475.8 2200.04  34
   0   0   7 101.593 63.9479  33
   0   0  -7 16.9153 52.7017  32
   0   0   7-43.2729 44.9405  34
   0   0  -7 70.6815 52.4920  28
   0   0  -7 33.4210 56.5990  29
   0   0   7-13.0832 40.7622  49
   0   0  -7 14.8686 41.9023  57
   0   0  -7 16.4399 40.8597   6
   0   0  -8 32089.6 1419.80  44
   0   0  -8 34629.0 1445.55  46
   0   0  -8 32143.2 1411.42  42
   0   0  -8 32712.0 1407.66  43
   0   0  -8 35538.9 1463.39   6
   0   0   8 34604.2 1434.84  33
   0   0   8 36404.2 1445.94  34
   0   0  -8 35782.0 1472.85  32
   0   0  -8 33720.3 1455.46  29
   0   0  -8 32193.9 1465.48  28
   0   0   8 36788.4 1419.23  50
   0   0   8 35877.4 1403.25  48
   0   0   8 34408.5 1400.49  47
   0   0   8 36635.8 1429.04  49
   0   0  -8 31292.2 1399.23  58
   0   0   8 37531.9 1432.96  62
   0   0   8 33467.6 1395.79  61
   0   0  -8 34394.8 1439.53  57
   0   0   9 33.1014 38.0861  47
   0   0  -9-19.5193 44.9167  44
   0   0  -9-20.6474 51.3189  46
   0   0  -9 54.1338 56.2216  43
   0   0  -9 18.7420 49.7995  42
   0   0  -9 22.4917 55.9025   6
   0   0  -9 23.2209 48.7785  32
   0   0   9-20.4601 54.3643  33
   0   0   9 60.0474 56.4098  34
   0   0   9 17.9427 44.5969  35
   0   0  -9-22.9717 57.0954  29
   0   0  -9 24.8533 66.0367  28
   0   0   9-32.2436 47.8937  48
   0   0   9 35.6908 53.0137  50
   0   0   9 18.4018 48.8955  49
   0   0   9-32.5178 50.6583  61
   0   0   9 18.2728 42.0486  62
   0   0  -9 17.7295 49.9668  58
   0   0  -9-41.3331 67.2534  57
   0   0  10 49965.4 2109.19  61
   0   0  10 56897.7 2170.95  62
   0   0  10 56257.2 2169.26  49
   0   0  10 54136.6 2150.01  50
   0   0  10 52857.9 2118.02  48
   0   0  10 51698.1 2123.64  47
   0   0  10 52382.5 2178.55  34
   0   0 -10 51151.7 2207.00  32
   0   0  10 51401.9 2172.46  33
   0   0 -10 56378.0 2205.39  46
   0   0 -10 53362.9 2171.54  44
   0   0 -10 52557.0 2158.20  42
   0   0 -10 49900.8 2136.05  43
   0   0  10 52059.8 2140.01  35
   0   0 -10 53200.3 2207.40   6
   0   0 -10 49865.4 2218.99  28
   0   0 -10 54429.1 2219.55  29
   0   0 -10 53712.2 2191.62  57
   0   0  10 57861.1 2171.80  54
   0   0 -10 52506.2 2140.65  58
   0   0  11-24.3293 51.1050  62
   0   0  11-35.3877 74.3335  22
   0   0  11 41.2815 51.3006  61
   0   0 -11 25.7119 54.0091  59
   0   0 -11-30.3897 69.9277  29
   0   0 -11 33.7338 70.8595  28
   0   0 -11-27.8282 64.0337  57
   0   0  11 70.8882 62.7835  54
   0   0 -11 92.2497 64.9942  58
   0   0  11 20.7010 38.8929  48
   0   0  11-47.7542 63.4416  50
   0   0  11 24.5361 65.1926  49
   0   0 -11-27.5198 51.7039  46
   0   0 -11-26.0998 54.8240  44
   0   0 -11-24.8065 46.6063  42
   0   0 -11 23.6380 54.3919  43
   0   0  11 29.6509 62.2832  17
   0   0 -11-29.4603 67.7892   6
   0   0 -11-30.6781 57.6377  32
   0   0  11 26.5183 55.7029  34
   0   0  11 45.3848 52.2161  35
   0   0 -11-21.5963 35.1391  21
   0   0 -12 10970.4 656.563  59
   0   0 -12 9566.02 674.575  29
   0   0 -12 9068.46 683.694  28
   0   0  12 9478.08 585.633  48
   0   0  12 11040.5 642.610  50
   0   0  12 10674.0 646.053  49
   0   0  12 10451.8 611.544  47
   0   0 -12 10120.6 660.037  57
   0   0  12 11536.1 654.447  54
   0   0  12 10033.5 716.798  22
   0   0 -12 11548.1 689.315  46
   0   0 -12 10561.2 655.349  44
   0   0 -12 10696.0 644.724  42
   0   0 -12 9984.30 619.786  43
   0   0  12 11631.4 706.418  17
   0   0  12 10109.0 651.121  34
   0   0  12 9994.97 609.939  35
   0   0 -12 11603.4 715.826  32
   0   0  12 9161.12 575.943  61
   0   0  12 12258.9 673.518  62
   0   0 -12 10768.2 682.812   6
   0   0  13 117.366 73.1336  61
   0   0 -13 121.090 75.2392  59
   0   0 -13 72.2047 75.8348  29
   0   0 -13 33.8081 71.0156  57
   0   0 -13-26.4326 70.2317  56
   0   0  13 112.906 79.5475  54
   0   0  13 29.6194 87.9882  49
   0   0  13-28.3260 70.4017  50
   0   0  13 94.2485 66.4024  48
   0   0  13 42.1410 68.5668  22
   0   0  13-49.9530 70.3884  47
   0   0 -13 33.2295 76.4622  46
   0   0 -13-27.5803 68.5481  43
   0   0 -13-58.6198 77.8766  42
   0   0 -13 156.521 97.5321  44
   0   0  13-34.2905 72.0289  17
   0   0  13-50.6576 58.2825  35
   0   0  13 31.4660 66.0959  34
   0   0 -13-36.2293 83.3648  32
   0   0 -13-34.5529 72.5802   6
   0   0  13 87.8789 91.2657  62
   0   0  14 144.185 81.3075  50
   0   0  14 60.7811 85.6836  49
   0   0  14 138.731 72.0832  48
   0   0  14 42.6876 89.7032  22
   0   0 -14 60.3783 69.5127  59
   0   0  14 103.353 97.1221  17
   0   0 -14 25.7307 68.4137  56
   0   0 -14 34.3485 79.0778  57
   0   0 -14 87.6921 82.4164  42
   0   0 -14 109.354 72.6827  43
   0   0 -14 31.5185 59.2709  44
   0   0  14 149.348 90.5963  47
   0   0 -14 33.7143 70.8639  46
   0   0  14 178.745 108.416  62
   0   0  14 49.4935 56.9997  51
   0   0  14 143.229 85.1336  54
   0   0  15 54.0880 71.8560  50
   0   0  15-28.8041 76.5327  49
   0   0 -15-29.4092 73.0936  44
   0   0 -15 26.9274 50.5907  42
   0   0 -15 55.1465 57.9188  59
   0   0  15-32.1254 79.8444  17
   0   0 -15 22.5504 42.3673  56
   0   0 -15-32.4127 74.5827  57
   0   0 -15 31.6918 66.5701  46
   0   0  15-22.8365 56.7578  47
   0   0  15-27.1766 57.0856  54
   0   0  15 22.5837 60.0051  51
   0   0  15-28.4588 65.4847  62
   0   0  16 1264.89 181.160  50
   0   0  16 1392.36 204.903  49
   0   0 -16 1152.71 172.243  24
   0   0 -16 1342.99 193.157  44
   0   0 -16 1163.36 169.629  59
   0   0  16 1103.99 184.654  17
   0   0 -16 1302.57 206.153  57
   0   0  16 1007.70 148.083  47
   0   0 -16 1188.01 192.909  46
   0   0  16 1341.02 189.794  54
   0   0  16 1271.38 160.318  51
   0   0  16 1040.22 176.244  62
   0   0  17 18.1809 45.1896  50
   0   0  17-39.7643 52.8292  49
   0   0 -17-20.1907 53.6490  46
   0   0 -17-37.2661 42.8780  44
   0   0 -17-16.0222 33.6589  24
   0   0  17-21.2225 63.0458  17
   0   0 -17 29.6953 34.1685  59
   0   0  17-17.8078 44.2623  54
   0   0  17-19.4804 44.8277  62
   0   0 -17-21.3031 60.0378  57
   0   0  18 146.532 57.5836  17
   0   1   0-2.71935 8.07877  36
   0   1   0 2.32870 6.91839  34
   0   1   0 10.1788 8.28140  35
   0  -1   0 3.15861 9.84149   1
   0  -1  -1 4938.01 206.994   6
   0   1  -1 4579.13 198.132  36
   0   1  -1 4434.82 200.075  27
   0  -1   1 4446.62 199.904  30
   0  -1  -1 4326.73 203.481  29
   0   1   1 4637.04 200.001  34
   0   1   1 4308.01 197.564  35
   0  -1   1 4715.27 203.401   1
   0  -1  -2 1112.43 84.0137   6
   0   1  -2 1086.00 78.6054  36
   0  -1   2 1005.03 75.9619  31
   0   1   2 1082.42 82.8921  34
   0   1  -2 977.696 79.3007  27
   0  -1  -2 1138.41 86.3086  28
   0  -1   2 1019.22 82.9961   1
   0  -1   3 71313.2 2574.37  65
   0  -1  -3 68345.1 2572.07  65
   0   1  -3 74516.8 2641.20  27
   0  -1  -3 71460.9 2643.37  28
   0  -1   3 75548.5 2630.90  31
   0   1   3 71235.0 2625.49  33
   0  -1  -3 75636.1 2645.66   6
   0  -1  -4 55534.1 2113.93  28
   0   1  -4 58342.3 2112.41  29
   0   1  -4 59420.2 2112.05  27
   0  -1  -4 58264.8 2115.39  29
   0  -1   4 60261.6 2099.80  31
   0   1   4 55579.2 2089.16  33
   0  -1  -4 59340.0 2119.71  32
   0   1  -4 57855.0 2105.91   6
   0  -1  -4 59213.4 2115.83   6
   0   1   4 63681.7 2110.48  35
   0  -1   4 55788.9 2011.36   4
   0  -1  -4 61568.8 2009.72   4
   0  -1   4 50653.4 2007.82  65
   0  -1  -4 50334.7 2006.02  65
   0  -1  -5 39914.1 1601.95  28
   0  -1  -5 42257.4 1572.52  26
   0   1  -5 42351.0 1597.28  27
   0  -1  -5 40538.1 1600.66  29
   0   1  -5 40262.6 1595.60  29
   0  -1   5 41557.6 1568.46  34
   0   1   5 39598.2 1570.36  33
   0  -1  -5 39906.6 1596.30  32
   0   1  -5 43217.7 1610.00  32
   0  -1   5 36826.4 1602.18  22
   0   1   5 41227.6 1581.53  35
   0  -1  -5 39665.6 1594.91   6
   0   1  -5 38490.4 1585.86   6
   0  -1  -6 5374.52 346.359  28
   0   1  -6 5341.01 334.056  27
   0  -1  -6 5652.79 321.193  26
   0  -1  -6 5830.98 349.600  29
   0   1  -6 5477.60 339.965  29
   0  -1   6 5830.49 321.497  34
   0   1   6 5238.92 315.548  33
   0  -1  -6 5198.69 340.628  32
   0  -1   6 4982.69 309.238  33
   0   1  -6 5489.21 340.192  32
   0   1  -6 5855.94 342.831   6
   0  -1  -6 5207.83 333.450   6
   0   1   6 5630.60 321.307  35
   0  -1  -7 14552.4 717.425  57
   0   1  -7 14366.5 709.082  57
   0   1   7 16172.5 709.947  62
   0  -1   7 15914.4 692.475  47
   0   1   7 15079.8 698.393  49
   0  -1   7 15710.4 695.338  49
   0   1  -7 15303.0 710.987  44
   0  -1  -7 14946.1 722.630  46
   0   1  -7 14868.3 702.969  42
   0   1   7 16193.7 717.260  35
   0   1  -7 16040.2 745.142  27
   0  -1  -7 13531.0 737.314  28
   0  -1  -7 15815.6 754.106  29
   0   1  -7 14252.3 727.423  29
   0   1   7 14959.4 715.230  34
   0   1   7 14360.6 706.354  33
   0  -1   7 14775.5 707.491  33
   0  -1  -7 15514.7 751.812  32
   0   1  -7 16454.4 757.040  32
   0  -1   7 16210.3 714.849  34
   0  -1  -7 14831.7 736.674   6
   0   1  -7 15573.7 738.262   6
   0   1   8 3661.31 266.514  54
   0  -1  -8 3143.51 268.365  57
   0   1  -8 3080.45 258.333  57
   0  -1  -8 2988.89 276.159  29
   0  -1  -8 3036.06 280.626  28
   0   1  -8 3079.82 274.202  27
   0   1  -8 3541.71 282.295  29
   0  -1   8 3467.79 253.257  62
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   1   9   6 486.752 112.236   3
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   1   9  10 454.690 115.167  40
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   2   1   2 106176. 3708.46   7
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   2   1   2 100981. 3731.51   2
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   2   6  -2 34695.4 1564.93  64
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   2   6  -2 37668.0 1573.63  53
   2   6  -2 38695.7 1603.90  51
   2  -6  -2 42289.3 1695.76  14
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   2   6  -2 35823.2 1580.64  38
   2   6  -2 39128.2 1626.14  36
   2   6  -2 36356.9 1528.62   7
   2  -6  -2 37865.1 1616.26   5
   2   6  -2 33277.6 1565.36   3
   2   6  -2 33245.6 1619.07   2
   2  -6  -2 36082.2 1665.43   4
   2  -6  -2 36674.1 1616.03   1
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   2   6  -1 1574.57 170.139  27
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   2  -6  -1 1749.08 178.093  55
   2   6  -1 1928.08 208.079  53
   2   6  -1 2215.99 233.876  51
   2   6  -1 1890.58 200.348  52
   2  -6  -1 2138.89 258.105  14
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   2   6  -1 2136.20 211.402  40
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   2   6  -1 1994.23 228.572  36
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   2   6  -1 1905.08 219.253   3
   2   6  -1 1804.91 234.585   2
   2  -6  -1 2044.93 238.678   1
   2   6  -1 1629.32 233.746  63
   2   6  -1 1977.33 220.900  64
   2   6   0 383.855 87.8451  52
   2   6   0 235.046 78.3899  53
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   2   6   0 276.844 89.6405  51
   2  -6   0 228.366 89.2231  14
   2   6   0 137.372 61.5570  40
   2   6   0 208.114 80.9217  39
   2   6   0 457.693 109.849  36
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   2   6   0 255.969 85.0614  37
   2   6   0 195.529 79.3637  38
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   2   6   0 139.870 53.1189  58
   2  -6   0 97.2537 48.6758  60
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   2  -6   0 355.281 82.8887  55
   2  -6   0 195.270 89.0910   5
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   2  -6   0 336.106 115.034   4
   2  -6   0 229.250 83.1965   1
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   2  -6   1 496.115 123.808   1
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   2   6   1 427.938 109.560   3
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   2   6   1 341.393 111.617  63
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   2   6   2 2800.76 284.450   2
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   2   6   2 2726.47 255.292   3
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   2  -6   3 650.801 140.883   1
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   2   6   3 828.235 140.315  37
   2   6   3 692.543 141.051  38
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   2   6   3 738.131 155.699  35
   2  -6   3 792.839 142.383  20
   2  -6   3 654.390 119.602  19
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   2   6   4 6201.05 406.923  64
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   2   6   4 6441.32 452.703   2
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   2   6   4 6678.91 422.619   3
   2   6   4 6258.05 468.215  54
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   2   6   4 6621.51 414.475  52
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   2  -6   4 6633.73 476.809  13
   2  -6   4 5569.58 400.135  12
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   2   6   4 7518.14 469.386  25
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   2   6   4 7013.88 487.601  39
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   2   6   5 15599.3 795.638   2
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   2   6   5 15524.1 750.181   3
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   2   6   5 14569.4 831.177  62
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   2   6   6 7639.64 492.607   2
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   2   6   6 8093.98 580.448  35
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   2   6   7 4939.94 329.250   3
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   2   6   7 3555.02 387.153  35
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   2   6   8 1252.51 228.691  51
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   2   6   8 1426.61 207.584  39
   2   6   8 1479.33 192.757  37
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   2  -6   9 2409.63 250.644  48
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   2   6   9 1663.38 257.976  62
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   2   6   9 2102.79 247.688  39
   2   6   9 1946.67 240.357  38
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   2  -6   9 2309.68 249.539  16
   2   6   9 2189.96 286.067  51
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   2   6   9 1357.96 219.510  35
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   2   6  10 1616.26 244.491  51
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   2  -6  10 1844.77 213.649  47
   2  -6  10 1787.77 218.109  48
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   2   6  10 1802.18 271.793  40
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   2   6  10 1624.33 208.360  39
   2   6  10 1800.18 218.001  38
   2   6  10 2265.62 313.275  17
   2  -6  10 2036.73 233.576  16
   2  -6  10 1713.82 216.678  61
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   3   1   1 44795.6 1889.28  40
   3   1   1 47161.5 1878.87  39
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   3  -1   1 45472.7 1940.92  14
   3   1   1 47887.4 1956.21   2
   3  -1   1 45354.5 1935.15   2
   3   1   1 47474.6 1911.58   3
   3  -1   1 50392.0 1915.08   3
   3  -1   1 47824.5 1923.89   7
   3   1   1 45681.8 1901.52   7
   3  -1   1 48757.8 1954.62   8
   3   1   1 49180.5 1970.84   8
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   3   1   1 47892.6 1905.22  64
   3  -1   1 51712.5 1910.33  64
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   3   1   2 2230.13 237.347   2
   3  -1   2 2820.05 253.707   2
   3   1   2 2666.24 233.018   3
   3  -1   2 2428.19 224.751   3
   3   1   2 2073.48 216.567   7
   3  -1   2 2462.25 236.684   7
   3  -1   2 2220.27 233.544   8
   3   1   2 2152.39 239.289   8
   3   1   2 2085.98 215.770  40
   3   1   2 2672.32 223.403  39
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   3  -1   2 2686.34 249.664  14
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   3   1   2 2503.44 221.740  64
   3  -1   2 2531.77 224.093  64
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   3   1   3 3555.43 301.075   2
   3  -1   3 4379.01 313.445   2
   3   1   3 3746.65 284.910   3
   3  -1   3 3927.07 286.859   3
   3   1   3 3815.66 294.549   7
   3  -1   3 3633.33 298.762   8
   3   1   3 3600.52 305.466   8
   3  -1   3 3508.56 268.254  40
   3   1   3 3778.98 300.383  40
   3   1   3 3639.91 276.203  39
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   3   1   3 4059.73 281.966  54
   3  -1   3 3639.46 302.238  14
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   3   1   3 3620.23 274.182  64
   3  -1   3 3677.44 273.700  64
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   3   1   4 1417.07 173.805   2
   3  -1   4 1434.46 175.985   2
   3   1   4 1319.75 156.966   3
   3  -1   4 1549.93 170.241   3
   3   1   4 1432.73 164.247  54
   3  -1   4 1144.75 160.324  14
   3   1   4 1135.14 168.079   8
   3  -1   4 1059.83 159.880   8
   3   1   4 1275.80 173.798  40
   3  -1   4 1271.95 155.960  40
   3   1   4 1051.72 139.727  39
   3  -1   4 1337.69 158.142  64
   3   1   4 1133.02 149.367  64
   3   1   4 963.302 141.084  62
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   3   1   5 1976.47 208.624  54
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   3   1   5 2348.73 207.897  64
   3  -1   5 2602.84 215.025  64
   3   1   5 1751.45 205.757  62
   3   1   5 2312.91 233.475   2
   3  -1   5 2602.29 232.811   2
   3   1   5 2308.78 209.757   3
   3  -1   5 2758.32 223.938   3
   3   1   5 1596.89 212.388  40
   3  -1   5 1736.71 195.556  40
   3  -1   5 1701.60 204.583  15
   3  -1   5 2214.25 226.123  16
   3   1   5 1982.85 212.271  16
   3   1   5 2078.36 219.328  15
   3  -1   5 2137.89 219.965   8
   3   1   5 1867.28 214.144   8
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   3  -1   6 13387.0 743.976  13
   3   1   6 14728.4 675.058  64
   3   1   6 13890.2 747.459  62
   3  -1   6 12465.4 696.451  49
   3   1   6 13573.5 755.995  49
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   3   1   6 13913.5 770.202  40
   3  -1   6 13748.4 708.063  40
   3   1   6 13764.0 719.777  16
   3  -1   6 13013.0 711.846  15
   3   1   6 13432.5 715.839  15
   3  -1   6 13706.3 723.710  16
   3   1   6 14831.9 710.278   2
   3   1   6 15331.9 686.573   3
   3  -1   6 16515.9 734.788   8
   3   1   6 13971.3 703.846   8
   3   1   6 13760.9 722.841  54
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   3  -1   7 5452.73 412.650  13
   3   1   7 5100.87 394.060  54
   3  -1   7 5278.28 405.602  50
   3  -1   7 5239.46 398.847  49
   3   1   7 5846.89 446.576  49
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   3   1   7 4721.15 412.443  40
   3   1   7 5931.48 399.851  16
   3  -1   7 5245.44 385.918  15
   3   1   7 6571.56 450.957  17
   3  -1   7 5699.15 405.436  16
   3   1   7 5718.99 396.411  15
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   3   1   7 5149.74 411.817  62
   3  -1   7 6994.41 500.268  20
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   3  -1   8 130.307 77.5786  49
   3   1   8 126.356 84.0795  49
   3  -1   8 137.943 82.1061  50
   3  -1   8 48.7393 51.4310  13
   3   1   8 149.835 70.5528  54
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   3   1   8 263.657 110.191  40
   3   1   8 163.483 74.5153  15
   3  -1   8 199.452 87.7724  17
   3  -1   8 113.228 82.5409  16
   3   1   8 139.203 86.8830  17
   3  -1   8 64.2834 66.9461  15
   3   1   8 125.784 65.5052  16
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  -3   1  -8 101.719 84.4180  29
   3   1   8 171.847 89.3738  62
   3  -1   8 228.584 101.862  20
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   3   1   9 725.569 141.172  54
   3  -1   9 653.544 137.542  49
   3   1   9 553.638 142.303  49
   3  -1   9 515.944 134.149  50
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  -3  -1  -9 737.620 186.222  30
  -3   1  -9 881.570 187.415  29
   3  -1   9 505.578 118.788  13
  -3   1  -9 704.275 143.762  46
  -3  -1  -9 739.819 144.657  46
   3   1   9 463.407 129.927  40
   3   1   9 786.884 161.491  17
   3  -1   9 754.457 137.277  16
   3  -1   9 789.058 156.218  17
   3   1   9 807.947 138.986  16
   3  -1   9 654.152 129.696  15
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  -3  -1  -9 867.826 189.137  32
   3   1   9 615.173 145.058  62
   3  -1   9 777.371 172.713  20
  -3   1 -10 1978.81 245.895  46
  -3  -1 -10 2172.62 254.534  46
   3   1  10 1658.31 226.854  40
   3  -1  10 1853.31 232.697  17
   3   1  10 1517.31 225.209  17
   3  -1  10 1828.23 208.483  16
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   3   1  10 1954.40 244.508  62
  -3  -1 -10 1209.42 231.409  29
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  -3   1 -10 2214.13 300.671  29
   3  -1  10 1586.42 218.805  49
   3   1  10 1179.57 212.392  49
   3  -1  10 1415.33 216.761  50
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  -3   1 -11 223.546 94.9655  59
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   3  -1  11 163.462 68.3833  16
   3  -1  11 237.617 92.9004  17
   3   1  11 261.257 105.701  17
   3   1  11 103.660 68.9917  62
   3  -1  11 175.959 81.9138  49
   3   1  11 148.814 88.5199  49
   3  -1  11 293.650 103.488  50
   3   1  11 71.9936 74.8930  40
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   3   1  11 67.4788 77.7557  20
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  -3   1 -12 930.550 180.104  59
  -3  -1 -12 802.413 174.472  59
   3  -1  12 880.255 157.369  17
   3   1  12 1186.16 187.117  17
   3   1  12 713.725 134.698  62
   3  -1  12 620.374 130.580  49
   3   1  12 848.369 158.784  49
   3   1  12 972.448 142.770  40
   3  -1  12 1244.14 207.014  20
   3   1  12 1118.74 196.266  20
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   3  -1  13 180.707 65.9186  49
   3   1  13 70.5820 52.6347  62
   3  -1  13 232.829 82.1202  17
   3   1  13 93.0597 75.8577  17
   3  -1  13 244.419 98.9213  20
   3   1  13 134.232 91.0543  20
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   3   1  14 18.4300 49.0030  17
   3  -1  14 115.338 57.9435  17
   3  -1  14 108.934 70.9215  20
   3   1  14 21.3767 63.5286  20
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   3  -1  15 270.401 61.9234  17
   3   1  15 326.810 72.2966  17
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  -3  -1 -15 419.916 91.8891  56
  -3   1 -15 367.267 87.4468  59
  -3  -1 -15 533.469 106.627  59
   3   1  15 513.150 97.2323  20
   3  -1  15 602.024 103.544  20
   3  -1  16 101.927 34.6850  20
   3   1  16 74.2577 31.3496  20
   3  -2 -16 52.8477 49.6825  21
   3   2 -16 76.4179 44.8085  21
   3   2 -16 46.6163 27.3770  24
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   3   2 -15 31.2939 41.5848  24
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   3  -2 -15-13.2138 46.4545  11
   3   2 -15 56.2608 68.2369  21
   3  -2 -15 18.7639 55.7484  21
   3  -2 -15 28.8423 38.3287  10
   3  -2 -14 20.2191 50.3016  10
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   3  -2 -14 78.2209 60.9670  11
   3   2 -14 112.228 69.9673  24
   3   2 -14 239.749 98.1957  21
   3   2 -13 110.929 65.9824  44
   3   2 -13 98.0480 65.2064  42
   3  -2 -13 101.474 79.1030  10
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   3  -2 -13 101.969 83.0168  11
   3   2 -13 142.334 92.6902  21
   3   2 -13 115.558 90.0650  24
   3   2 -12 2173.38 255.896  43
   3   2 -12 1764.95 233.151  42
   3   2 -12 2361.94 295.383  24
   3  -2 -12 1971.45 263.323  10
   3  -2 -12 1961.97 263.476  11
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   3   2 -12 2135.65 246.401  44
   3   2 -12 2269.36 289.821  21
   3  -2 -12 2017.97 260.774  21
   3   2 -11 2093.97 298.155  24
   3  -2 -11 2625.08 308.894  10
   3  -2 -11 2353.32 308.095  11
   3   2 -11 2718.45 272.399  10
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   3   2 -11 3187.19 305.546  44
   3   2 -11 2689.69 289.272  43
   3   2 -11 2194.78 270.598  42
   3   2 -11 1989.52 309.297   7
   3  -2 -11 2866.35 358.536   6
   3   2 -11 2420.93 315.611   6
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   3  -2 -11 2666.96 306.746  21
   3   2 -10 12448.1 806.597  24
   3  -2 -10 13128.2 806.948  10
   3  -2 -10 12480.1 801.316  11
   3   2 -10 12104.4 720.091  10
   3   2 -10 13938.2 755.056  58
   3   2 -10 12319.7 725.110  44
   3   2 -10 11991.9 728.367  43
   3   2 -10 13163.4 750.393  42
   3  -2 -10 11022.0 754.140   7
   3  -2 -10 13294.5 858.333   6
   3   2 -10 11898.8 844.949   7
   3   2 -10 12420.4 811.115   6
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   3  -2 -10 14558.1 808.022  21
   3   2  -9 1341.43 230.345  21
   3  -2  -9 1639.51 236.791  21
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   3   2  -9 1230.38 187.485  44
   3   2  -9 1423.53 207.645  42
   3   2  -9 1586.80 219.889  43
   3  -2  -9 1750.64 273.278   6
   3  -2  -9 1434.20 237.375   7
   3  -2  -9 1924.29 266.767  10
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   3  -2  -9 1798.69 261.696  11
   3   2  -9 1931.07 240.487  10
   3   2  -9 1745.88 222.654  58
   3   2  -9 1585.55 246.437  24
   3  -2  -9 1237.13 201.822  23
   3   2  -8-33.0872 82.2369  24
   3  -2  -8 25.8567 59.4998  23
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   3  -2  -8 31.3420 77.8996  11
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   3   2  -8-25.5687 63.5512  43
   3   2  -8 24.5894 65.3368  58
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   3   2  -8-31.1415 65.4167  21
   3  -2  -8 89.3256 79.1149  21
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   3   2  -8 26.9813 62.0876  10
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   3   2  -8-33.9167 71.2459   6
   3   2  -7 6106.33 374.859  64
   3   2  -7 5720.54 411.066  58
   3   2  -7 5837.90 428.385  25
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   3   2  -7 6928.09 491.124  24
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   3  -2  -7 6453.05 462.787  21
   3   2  -7 5577.06 443.542  21
   3   2  -7 6253.83 428.916  43
   3   2  -7 5563.48 400.680  42
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   3  -2  -7 6009.20 460.988  10
   3  -2  -7 5138.26 431.029  11
   3   2  -7 5037.32 410.099  10
   3   2  -7 5524.28 489.742   7
   3  -2  -7 6249.23 485.792   6
   3  -2  -7 5407.63 457.672   7
   3   2  -7 5630.11 395.321   8
   3   2  -7 5780.74 465.998   6
   3   2  -7 6403.42 404.784   2
   3   2  -6-20.1573 42.3413  58
   3   2  -6-23.4537 58.2918  52
   3   2  -6 54.5868 62.8030  24
   3  -2  -6-45.1751 51.9747  23
   3  -2  -6 25.7472 59.2451  11
   3  -2  -6 25.2103 52.9553  13
   3  -2  -6 22.0258 46.2661  14
   3   2  -6-17.2504 42.8742  64
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   3   2  -6 24.7965 46.5873  21
   3  -2  -6-23.8305 50.0571  21
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   3   2  -6-21.0540 44.2250   2
   3   2  -6 69.6194 56.6380   3
   3   2  -6 23.9169 59.4430  10
   3  -2  -6 27.7266 52.0923   6
   3   2  -6-22.4717 55.8512   8
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   3   2  -6-32.8351 68.9716   7
   3  -2  -6 41.9307 55.7051   8
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   3   2  -5 4192.40 309.876  64
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   3  -2  -5 3506.10 305.754  23
  -3   2   5 3835.69 317.705  22
   3   2  -5 3921.92 346.727  24
   3   2  -5 4118.85 334.212   2
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   3   2   2 1238.75 183.088   2
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   3   2   5 23207.4 1044.70   8
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   3   2   5 21608.5 1015.58  16
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   3   2   5 21331.5 1023.03  15
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   3   2   6 17612.9 948.741  62
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   3   2   6 21915.3 1006.78  17
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   3   2   6 20098.1 913.315   8
   3   2   6 19472.0 899.492   2
   3   2   6 20689.5 877.170   3
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   3   2   7 2094.74 266.768  49
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   3   2   7 2020.30 267.507  40
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   3   2   7 3105.85 311.545  17
   3   2   7 1711.74 206.527  15
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   3   2   7 2090.39 223.797  16
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   3   2   7 1908.52 247.639  62
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   3   2   8 116.511 86.5398  54
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   3   2   8 32.5189 74.8410  40
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   3   2   8 30.4420 85.8032  17
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   3   3 -11 73.8882 65.6492  44
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   3  -3 -11 529.231 165.801  11
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   3   3  -8 69.8549 86.9133  24
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   3   3  -3 21130.7 1025.31   7
   3  -3  -3 23643.3 1049.12   8
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   3  -3  -3 21475.6 1046.62  14
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   3  -3  -2 46255.6 1985.16  14
   3  -3  -2 45746.8 2003.27   4
   3   3  -2 44383.9 1997.42   2
   3   3  -2 45382.5 1950.77   3
   3   3  -2 49654.4 1921.80  53
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   3   3  -2 50560.2 2042.18  63
   3   3  -2 47456.0 1951.31  64
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   3   3  -2 47782.7 1892.79  37
   3   3  -2 48020.6 1912.98  38
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   3  -3  -2 49609.6 1962.55   7
   3   3  -2 44486.6 1936.44   7
   3   3  -2 45620.6 1917.33   6
   3  -3  -2 52472.2 2006.78   8
   3  -3  -2 43203.0 1931.57   5
   3   3  -2 48094.8 2031.71   8
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   3   3   0 2808.31 239.210  38
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   3   3   1 98.8612 55.8596  39
   3   3   1 149.813 54.3101  38
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   3   3   1 150.173 61.2115  51
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   3   3   1 107.997 70.3972  64
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   3   3   2 25.9981 64.7874   2
   3   3   2 85.1501 63.4127   3
   3   3   2 150.966 57.0095   7
   3   3   2 80.3439 56.4527   8
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   3   3   3 4263.32 324.821  51
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   3   3   3 4280.26 354.808   8
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   3  -3   3 4235.32 324.858  16
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   3   3   3 4556.72 360.473   2
   3   3   3 4337.61 331.898   3
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   3   3   4 135.756 63.2469   3
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   3  -3   4 193.353 85.0533   4
   3   3   4 142.259 70.5555   2
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   3   3   4 168.875 75.2789  62
   3   3   4 96.3529 68.0121  63
   3   3   4 74.5254 55.5026  64
   3   3   4 71.1873 59.1227  54
   3   3   4 234.588 82.7054  51
   3  -3   4 67.6236 67.0903  14
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   3   3   4 97.3506 64.7987   8
   3   3   5 111.030 62.7540   3
   3  -3   5 95.0920 59.3353   5
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   3   3   5 201.952 76.0653   2
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   3   3   5 17.7761 44.2898  64
   3   3   5 133.689 83.3628  62
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   3   3   5 68.6516 56.9603  51
   3   3   5 209.570 85.3032  54
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   3  -3   5 35.1503 46.8004  19
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   3  -3   5 199.590 88.8894  20
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   3   3   5 111.356 69.4578  39
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   3  -3   5 154.248 87.8773  16
   3  -3   5 66.8660 59.3025  15
   3   3   5 56.1379 52.8269  18
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   3   3   5 116.477 65.7239   8
   3  -3   5 112.846 66.1799   9
   3   3   5 75.2719 55.9873   9
   3   3   6 6619.48 437.226   2
   3   3   6 6709.49 412.878   3
   3   3   6 6517.26 402.468  64
   3   3   6 6470.83 494.012  62
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   3  -3   6 6955.46 510.882  13
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   3  -3   6 7787.66 537.442  20
   3   3   6 6600.07 513.415  40
   3   3   6 6877.57 442.747  39
   3   3   6 6418.34 424.817  16
   3   3   6 8057.95 541.705  17
   3  -3   6 6766.29 451.566  15
   3  -3   6 7592.22 471.931  16
   3   3   6 6134.02 431.694  15
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   3   3   6 5833.38 420.046   8
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   3  -3   7 2979.09 329.920  20
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   3   3   7 2352.01 234.842  39
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   3   3   7 1727.35 258.839  62
   3  -3   7 2576.47 261.048  16
   3  -3   7 3013.97 280.138  15
   3   3   7 1848.99 218.320  15
   3   3   7 3096.23 328.190  17
   3   3   7 1953.45 217.006  16
   3   3   8 1851.16 256.871  54
   3   3   8 2147.63 243.926  51
   3  -3   8 2114.16 271.666  13
   3  -3   8 2285.90 298.301  20
   3   3   8 2189.74 296.432  40
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   3  -3   8 2348.34 255.331  16
   3   3   8 2067.74 218.921  15
   3   3   8 2371.84 296.334  17
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   3   3   8 1919.53 273.580  62
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   3  -3   9 13740.1 794.876  13
   3   3   9 12480.5 791.495  54
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   3  -3   9 15422.2 866.323  20
   3   3   9 13891.4 832.575  40
   3   3   9 16521.6 874.370  17
   3  -3   9 16537.9 766.314  15
   3  -3   9 16263.6 777.640  16
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   3   3   9 11474.7 794.035  49
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   3   4   0 2258.48 241.513  24
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   3  -4   0 2388.04 248.386  18
   3   4   0 2127.10 231.411  40
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   3  -4   0 1978.36 234.463   5
   3   4   0 1641.81 187.866   7
   3  -4   0 2127.15 244.296   9
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   3  -4   1 843.334 154.353   5
   3  -4   1 1377.22 214.921   4
   3   4   1 1644.41 232.972   2
   3   4   1 1382.21 193.000   3
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   3   4   1 1607.00 203.920  25
   3  -4   1 1416.46 187.051  12
   3  -4   1 1606.26 217.894  14
   3   4   1 2154.74 237.231  10
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   3   4   1 1517.17 182.071  38
   3   4   1 1542.30 202.683  18
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   3   4   1 1776.14 211.973  64
   3   4   1 1356.51 162.830   7
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   3   4   2 2148.01 231.644  39
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   3   4   4 312.079 103.865   2
   3   4   4 169.632 77.4354   3
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   3   4   4 235.775 82.8135  16
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   3   4   4 79.1869 70.4519  63
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   3   4   5 6033.50 420.031   9
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   3   4   5 5452.93 401.480  16
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   3   4   5 7030.40 480.157  63
   3   4   5 7180.53 436.798  64
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   3  -4   6 7486.33 537.932  20
   3   4   6 5654.53 501.847  40
   3   4   6 6392.38 454.542  39
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   3   4   6 6442.19 444.354   8
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   3   4   7 873.837 143.593  15
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   3   4   7 889.547 202.442  40
   3   4   7 932.504 154.912  39
   3   4   7 710.889 128.303  16
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   3   5  -5 2561.34 292.683  63
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   3   5   9 312.704 127.288  62
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   3  -5  10 1678.81 202.118  16
   3   5  10 1840.56 253.596  17
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   3   7  -3 1479.62 214.965  37
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   3  -7   0 3486.41 349.863   1
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   3   7   0 4356.03 384.698  25
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   3   7   0 3942.72 377.840  18
   3   7   0 3475.32 345.998  39
   3   7   0 4305.26 350.736  37
   3   7   0 3982.92 362.088  38
   3  -7   0 3716.45 373.155   5
   3  -7   0 3698.33 342.584  13
   3  -7   0 4262.29 307.218  16
   3  -7   1 11526.2 720.278   5
   3  -7   1 12525.8 810.513   4
   3   7   1 11744.7 776.857   2
   3  -7   1 11344.6 716.278   1
   3   7   1 10624.1 702.238   3
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   3  -7   1 11882.7 770.183  14
   3  -7   1 10911.0 678.923  13
   3  -7   1 12984.8 732.542  12
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   3   7   1 11901.6 683.831  53
   3   7   1 10056.4 682.645  51
   3   7   1 11220.3 760.041  63
   3   7   1 11592.7 706.407  64
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   3   7   1 12126.2 720.247  25
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   3   7   1 11192.3 682.351  40
   3   7   1 11386.8 709.719  39
   3   7   1 12239.7 683.150  37
   3   7   1 11559.5 704.949  38
   3  -7   1 12785.4 655.916  16
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   3   7   1 12420.9 730.330  18
   3  -7   1 11911.7 707.775  19
   3   7   2 708.764 171.134  63
   3   7   2 595.106 138.557  64
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   3  -7   2 830.371 176.372  14
   3  -7   2 774.999 165.875  12
   3  -7   2 897.244 169.009  13
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   3   7   2 658.681 137.311  53
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   3   7   2 899.317 177.946  25
   3   7   2 838.651 173.986  51
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   3   7   2 630.570 141.586  40
   3   7   2 840.530 151.214  37
   3   7   2 740.162 161.240  38
   3  -7   2 677.695 160.484   5
   3  -7   2 559.862 165.886   4
   3   7   2 460.977 139.053   2
   3   7   2 565.133 144.588   3
   3   7   2 534.360 136.457  18
   3  -7   2 926.867 158.464  16
   3  -7   2 641.363 147.984  19
   3  -7   2 376.268 107.601  20
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   4   1  -1 237.760 111.495  11
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   4  -1  -1 383.789 118.492  64
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   4   1  -1 380.626 113.904   7
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   4   1  -1 382.317 120.893   3
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   4  -1   0 966.207 181.311  18
   4   1   0 812.818 151.432  16
   4   1   0 1687.65 229.289  18
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   4   1   0 1286.92 197.339  10
   4   1   0 1564.86 208.996  13
   4   1   0 751.386 158.434  15
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   4   1   1 10879.4 624.541  10
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   4   1   4 5656.23 432.931   2
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   4   2  -1 1671.32 236.241   3
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   4  -2   0 143.045 97.0435  18
   4   2   0 244.872 107.717  18
   4   2   0 199.094 90.6986  16
   4  -2   0 190.132 84.7903  15
   4  -2   0 50.2015 70.9357  16
   4  -2   0 246.261 95.5285  10
   4  -2   0 153.920 81.9637   7
   4   2   0 162.884 80.8176   7
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   4  -2   0 114.516 80.8544   9
   4   2   0 122.825 81.7575   9
   4  -2   0 139.348 92.7129   8
   4   2   0 206.401 92.0187  15
   4   2   0 223.714 101.920  13
   4  -2   0 110.224 73.4070  13
   4   2   0 79.2257 89.6027  11
   4   2   1 1928.08 274.681   8
   4  -2   1 2066.32 249.971   9
   4   2   1 1625.67 215.677   7
   4   2   1 1692.33 235.154   9
   4  -2   1 1911.65 264.044   8
   4   2   1 2419.48 247.608  13
   4  -2   1 1425.39 211.848  13
   4  -2   1 1526.00 235.968  14
   4  -2   1 2168.81 262.464  11
   4  -2   1 1992.85 246.028  12
   4  -2   1 1522.98 201.714  10
   4   2   1 1742.80 231.317  64
   4  -2   1 1978.63 236.398  16
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   4  -2   1 1854.41 237.198  15
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   4   2   1 1731.18 260.159   2
   4   2   1 1859.83 243.139   3
   4  -2   1 2151.99 246.441  19
   4  -2   1 2063.76 251.016  18
   4  -2   2 1840.13 236.104  19
   4  -2   2 2173.68 250.556  18
   4   2   2 2047.63 276.037   8
   4   2   2 1773.35 225.772   7
   4  -2   2 2411.55 268.285   9
   4   2   2 1669.70 232.824   9
   4  -2   2 1595.70 241.472   8
   4   2   2 2140.06 245.494  39
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   4   2   2 2283.67 256.706  64
   4  -2   2 2185.91 265.050  13
   4  -2   2 2133.42 270.705  14
   4   2   2 3039.23 304.359  10
   4  -2   2 2473.27 251.542  10
   4  -2   2 2272.85 261.282  12
   4  -2   2 1818.23 242.773  11
   4   2   2 1634.35 230.387  18
   4  -2   2 1878.35 243.201  15
   4   2   2 1908.48 230.514  16
   4  -2   2 1809.47 233.608  16
   4   2   2 2055.65 255.851  15
   4   2   2 2116.99 276.443   2
   4   2   2 2393.91 265.336   3
   4   2   3 2044.07 256.061   2
   4   2   3 1912.84 229.991   3
   4   2   3 1921.11 223.853  39
   4   2   3 1681.73 217.395  18
   4   2   3 1271.73 196.311  16
   4  -2   3 1466.83 209.883  16
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   4  -2   3 1750.64 214.296  19
   4  -2   3 1194.95 188.178  18
   4   2   3 1661.89 226.299  15
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   4  -2   3 2099.64 262.185  11
   4  -2   3 1790.44 221.318  12
   4   2   3 1330.27 217.731   8
   4  -2   3 1443.23 200.745   9
   4   2   3 1535.61 212.932   9
   4  -2   3 2016.70 255.941   8
   4   2   3 1772.76 215.262  64
   4   2   4 726.923 145.292  64
   4   2   4 970.389 188.447  40
   4   2   4 776.749 140.504  39
   4   2   4 914.568 175.762   2
   4   2   4 541.292 127.508   3
   4  -2   4 597.199 138.743  12
   4  -2   4 492.464 146.689  13
   4  -2   4 947.879 163.956   9
   4   2   4 742.251 149.572   9
   4  -2   4 918.197 172.278   8
   4   2   4 741.391 159.538   8
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   4  -2   4 925.921 165.764  18
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   4   2   4 668.077 142.164  18
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   4   2   5 5582.41 459.659  15
   4   2   5 7703.86 496.509  16
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   4   2   5 6712.74 451.296   9
   4   2   5 6846.71 496.136   8
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   4   2   5 6540.65 511.973  40
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   4   2   5 7375.55 501.411   2
   4   2   5 7680.16 473.454   3
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   4   2   6 276.395 94.8782   9
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   4  -2   7-25.3979 79.1492  16
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   4   2   8 671.978 147.686  40
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   4   2   9 218.634 79.0529  16
   4   2   9 260.374 77.1197  15
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   4   2  10 17.2105 39.6324  17
   4  -2  10 109.688 53.0966  15
   4  -2  10 14.9817 39.8368  13
   4   2  10 58.6632 55.1296  40
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   4  -2  11 41.1920 46.5095  16
   4  -2  12 94.8034 64.4269  20
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   4   3 -13 677.942 113.076  24
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   4  -3  -9 736.972 148.979  21
   4  -3  -9 690.597 170.021  10
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   4  -3  -7-35.8127 75.3123   7
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   4   3  -7 194.187 75.9235   9
   4   3  -7 142.653 71.7204   3
   4  -3  -7 67.3529 89.5508  11
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   4  -3  -6 2155.95 280.060  11
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   4   3  -5 3295.77 325.109  25
   4   3  -5 4044.98 379.343  24
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   4  -3  -4 263.595 115.924   7
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   4  -3  -3 6172.49 457.138   9
   4   3  -3 4722.11 425.467   9
   4   3  -3 5354.57 482.463   8
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   4  -3  -3 5517.47 443.640  13
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   4  -3   0 852.846 174.589   9
   4   3   0 567.128 130.906   7
   4   3   0 758.492 164.799   9
   4  -3   0 889.530 185.021   8
   4   3   0 783.559 160.753  39
   4   3   0 566.808 144.368  18
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   4  -3   0 590.082 138.301  15
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   4   3   0 668.040 146.838  25
   4  -3   0 911.528 181.001  18
   4   3   0 689.695 154.040  15
   4  -3   0 953.697 184.073  11
   4   3   0 1060.55 184.575  10
   4  -3   1 1476.42 218.291  18
   4  -3   1 1230.40 198.626  19
   4   3   1 1765.23 264.676   8
   4   3   1 1490.54 196.307   7
   4  -3   1 1761.10 237.136   9
   4   3   1 1414.56 218.169   9
   4   3   1 1358.18 201.493  39
   4   3   1 1736.66 236.309  18
   4   3   1 1364.41 195.771  16
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   4  -3   1 1436.25 202.842  16
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   4   3   1 1233.61 222.040   2
   4   3   1 1571.20 223.923   3
   4   3   1 1545.30 219.912  64
   4  -3   1 1622.75 227.081  12
   4  -3   1 1223.50 213.644  14
   4   3   1 1654.00 234.194  10
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   4  -3   1 1899.09 218.551  10
   4  -3   1 2008.64 254.157  11
   4  -3   2 270.726 105.203  18
   4  -3   2 306.713 105.005  19
   4  -3   2 162.434 102.082   9
   4   3   2 352.852 128.659   8
   4   3   2 197.883 92.3852   9
   4   3   2 297.621 111.116  39
   4   3   2 281.147 105.986  18
   4   3   2 380.115 111.981  16
   4  -3   2 155.730 84.8898  16
   4  -3   2 280.384 115.125  15
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   4   3   2 170.983 96.7481   2
   4   3   2 251.277 101.935   3
   4   3   2 134.423 76.2432  64
   4   3   2 200.775 97.5200  15
   4  -3   2 367.408 113.294  12
   4  -3   2 227.200 101.482  14
   4  -3   2 317.004 95.5907  10
   4  -3   2 272.186 106.641  13
   4  -3   2 344.898 132.544  11
   4   3   3 3429.82 323.719  64
   4  -3   3 3448.65 355.939  14
   4  -3   3 3380.47 352.433  13
   4  -3   3 3607.30 364.384  11
   4  -3   3 4043.82 346.972  12
   4   3   3 3884.56 372.955   2
   4   3   3 3874.24 341.985   3
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   4  -3   3 4094.83 345.424  19
   4  -3   3 4374.95 361.559  18
   4   3   3 4099.83 354.662  18
   4   3   3 3535.73 356.606  40
   4   3   3 4186.41 357.796  39
   4   3   3 3714.34 333.225  16
   4  -3   3 3904.40 345.768  16
   4   3   3 3913.27 355.281  15
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   4  -3   3 4113.16 353.885   9
   4   3   3 4411.57 365.608   9
   4   3   3 4057.07 392.280   8
   4  -3   4 52.2881 60.2960  20
   4  -3   4 195.524 102.757  18
   4  -3   4 234.944 88.3757  19
   4   3   4 64.6682 96.1387  40
   4   3   4 123.490 77.0573  39
   4   3   4 146.634 82.8755  18
   4   3   4 177.583 98.3437  16
   4  -3   4 272.734 102.563  15
   4  -3   4 78.3024 73.6693  16
   4   3   4 29.4343 73.2692   2
   4   3   4 72.5467 75.4525   3
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   4   3   4 110.268 93.4591  15
   4  -3   4 240.359 105.984  12
   4  -3   4 59.5929 62.7212  14
   4  -3   4 65.5756 75.5556  13
   4   3   4 162.875 84.7520  64
   4   3   4 121.675 94.8602   8
   4  -3   4 97.4773 76.0345   9
   4   3   4 98.2219 86.4057   9
   4   3   5 11364.0 589.166  64
   4  -3   5 9994.22 579.032  19
   4  -3   5 10075.1 637.964  20
   4   3   5 9905.74 574.002  18
   4   3   5 8852.51 638.202  40
   4   3   5 11633.4 602.818  39
   4   3   5 8864.37 575.560  16
   4  -3   5 11179.4 636.922  15
   4   3   5 9233.41 595.182  15
   4  -3   5 10735.9 601.420   9
   4   3   5 10513.1 587.536   9
   4   3   5 8055.14 585.208   8
   4   3   5 9510.59 606.024   2
   4   3   5 10800.7 589.426   3
   4  -3   5 10268.8 662.897  13
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   4   4   5 67.2855 70.1057   9
   4   4   5 109.294 72.8175   2
   4   4   5 311.645 95.9930   3
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   4  -4  12 14.3854 42.7371  20
   4   4  12 44.7672 44.3320  20
   4  -4  12 7.76040 27.2823  16
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   4  -5  -9 944.068 182.908  10
   4   5  -9 740.077 157.452  21
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   4   5  -2 2573.90 299.605  24
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   4   5  -2 2395.89 335.032   8
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   4  -5  -2 2391.18 303.090   5
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   4   5  -1 155.513 82.9767  25
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   4  -5  -1 320.184 96.4552  10
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   4  -5   0 65.5691 87.1134   5
   4  -5   0-41.3086 77.6153   4
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   4   5   0 32.4540 80.6662  18
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   4   5   0 29.4908 67.8652  39
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   4   5   0 65.2259 81.0611   9
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   4  -5   1 2181.16 265.370  11
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   4  -5   1 1858.96 265.547   5
   4  -5   1 2070.28 303.827   4
   4   5   1 2020.25 265.760   3
   4   5   1 1825.30 278.562   2
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   4   5   1 1942.72 256.463  64
   4   5   1 2520.96 287.120  39
   4  -5   1 3143.13 327.433   9
   4   5   1 2044.91 267.143   9
   4   5   1 2772.03 339.255   8
   4  -5   1 2369.85 276.360  19
   4   5   1 2709.45 296.846  18
   4   5   1 1961.64 237.773  16
   4  -5   1 2504.87 279.906  15
   4  -5   1 2855.37 276.423  16
   4   5   2 286.407 114.317   3
   4  -5   2 261.194 118.998   5
   4  -5   2 109.914 91.2721   4
   4   5   2 211.806 110.160   2
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   4  -5   2 109.207 89.0612  12
   4  -5   2 101.852 71.5850  14
   4   5   2 259.461 108.505  15
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   4  -5   2 264.786 102.745  19
   4   5   2 274.990 106.691  64
   4   5   2 150.818 89.8200  39
   4   5   2 118.120 73.8651  38
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   4   5   2 146.413 103.341   8
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   4   5   2 259.562 105.112  18
   4   5   2 100.570 71.1280  16
   4  -5   2 367.736 130.328  15
   4  -5   2 202.263 92.1949  16
   4   5   3 505.999 127.941   3
   4  -5   3 271.552 108.671   5
   4  -5   3 274.898 107.508   4
   4   5   3 263.173 102.961   2
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   4   5   3 391.541 117.901  15
   4  -5   3 179.139 83.8534  12
   4  -5   3 382.722 127.489  14
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   4  -5   3 372.926 119.491  19
   4   5   3 331.818 107.678  64
   4   5   3 261.325 115.234  40
   4   5   3 177.301 92.5877  39
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   4  -5   3 366.138 115.742  15
   4   5   3 123.196 73.8477  16
   4  -5   3 383.657 107.899  16
   4   5   3 187.317 91.1644  18
   4   5   3 443.053 122.403  17
   4  -5   4 2183.14 237.481  19
   4   5   4 1905.05 231.017  18
   4   5   4 1960.94 228.286  64
   4   5   4 1979.61 253.897  39
   4   5   4 1760.70 247.059   8
   4   5   4 1918.24 228.983   9
   4   5   4 2076.42 238.901   3
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   4   5   4 1714.83 220.262  16
   4   5   4 2458.72 274.303  17
   4  -5   4 3060.40 286.776  16
   4   5   4 2304.64 257.495  15
   4   5   5 61.9579 54.9524  64
   4   5   5 50.3233 62.6055  39
   4   5   5 43.6033 50.2519   9
   4   5   5 108.630 76.4208   3
   4  -5   5 80.7401 66.9547  20
   4  -5   5 84.8428 66.1494  19
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   4   5   5 100.435 74.6459  15
   4  -5   5 109.068 71.0452  12
   4  -5   5 34.1239 78.5749  13
   4   5   5 194.698 76.0945  18
   4   5   5 90.1367 67.0047  16
   4  -5   5 122.848 76.6054  16
   4   5   5 84.3382 79.2810  17
   4  -5   5 52.2163 77.6128  15
   4   5   6 86.4718 58.5776  64
   4   5   6-21.6156 57.4338  39
   4   5   6 18.1876 56.6668   9
   4   5   6-18.4088 51.8807   3
   4  -5   6 56.9608 64.3103  12
   4   5   6 22.7422 52.3319  15
   4  -5   6 32.8542 75.5994  13
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   4  -5   6 86.0779 71.3136  20
   4  -5   6-18.4139 51.8948  19
   4   5   6 82.6580 58.2374  16
   4   5   6-18.0062 33.8318  18
   4   5   6 54.0747 56.7944  17
   4  -5   6 97.9371 76.2844  15
   4  -5   7-44.2395 83.1183  16
   4   5   7-50.3114 62.5243  17
   4   5   7-19.5598 41.0900  15
   4   5   7 17.9062 50.4660  16
   4  -5   7 30.1172 69.3029  13
   4   5   7 31.9458 73.5104  40
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   4   5   7 34.8493 43.3107  39
   4  -5   7-57.5528 76.4610  20
   4  -5   8 546.070 120.196  16
   4   5   8 605.916 126.190  17
   4   5   8 524.680 98.0607  15
   4  -5   8 568.465 133.524  20
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   4  -5   8 576.831 138.477  13
   4   5   8 509.202 128.888  40
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   4  -5   9-43.3053 61.0375  13
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   4   5   9-57.4629 59.6943  17
   4  -5  10 336.141 83.2648  16
   4   5  10 366.277 84.4734  17
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   4  -5  10 217.714 78.0227  13
   4   5  10 320.096 89.2700  40
   4  -5  11 118.904 47.8411  16
   4   5  11 105.282 42.2018  17
   4   5  11 165.187 60.2681  20
   4  -5  11 171.573 60.5808  20
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   4  -5  11 239.165 57.7896  13
   4   5  11 82.9710 47.0541  40
   4  -5  12 71.8601 27.6707  16
   4  -5  12 64.1122 42.6591  20
   4  -6 -13 48.5291 38.0576  11
   4   6 -13 72.4565 29.3784  21
   4  -6 -12 13.8369 41.1059  11
   4   6 -12-14.7377 41.5351  24
   4  -6 -12 65.2290 47.4654  10
   4  -6 -11 152.286 45.1438  21
   4  -6 -11 177.977 73.1295  10
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   4   6 -11 188.371 52.2096  25
   4   6 -11 203.994 76.8927  24
   4   6 -10 33.9962 45.1717  25
   4   6 -10 25.0395 57.6226  24
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   4   6 -10 45.0673 66.9441  21
   4  -6 -10 13.2156 35.1237  21
   4  -6 -10 43.8904 71.4178  10
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   4  -6  -9 381.949 123.794  11
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   4   6  -9 408.579 110.916  21
   4  -6  -9 549.950 133.656  10
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   4   6  -8 654.177 142.451  21
   4   6  -8 708.944 109.457  18
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   4  -6  -8 706.473 160.800  11
   4   6  -8 493.342 138.508  25
   4   6  -8 838.257 168.242  24
   4  -6  -8 666.196 139.365  10
   4   6  -8 718.614 109.201   9
   4   6  -7 808.805 175.562  25
   4   6  -7 676.105 160.420  24
   4   6  -7 624.835 112.068  15
   4  -6  -7 899.779 134.772  12
   4  -6  -7 1123.95 197.492  11
   4   6  -7 547.452 107.071   3
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   4   6  -7 892.208 169.874  21
   4  -6  -7 783.465 129.147  19
   4   6  -7 576.616 108.524  64
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   4  -6  -7 702.035 150.352  10
   4   6  -7 814.408 134.689   9
   4   6  -7 845.871 137.821  18
   4   6  -6 372.100 131.207  25
   4   6  -6 403.431 121.215  24
   4  -6  -6 468.165 108.786  12
   4  -6  -6 549.443 141.347  11
   4   6  -6 405.720 103.477   3
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   4  -6  -6 399.815 102.005  19
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   4  -6  -6 502.165 125.124  10
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   4  -6  -5 25.2958 58.2080  10
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   4  -6  -5 24.4216 56.1965  12
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   4  -6  -5 24.1486 60.0203  19
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   4   6  -5 31.2852 65.7172  25
   4   6  -5-31.1147 65.3592  24
   4   6  -5 105.305 74.1933  18
   4  -6  -4 190.314 86.8275  10
   4   6  -4 117.068 87.2164   9
   4  -6  -4 217.546 92.3638  19
   4   6  -4 79.2980 82.6442  21
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   4   6  -4 219.620 103.387  64
   4  -6  -4 137.583 77.8549  12
   4  -6  -4 296.444 111.606  11
   4  -6  -4 244.746 102.417  13
   4   6  -4 250.437 101.475   3
   4  -6  -4 260.012 112.112   5
   4   6  -4 147.482 100.145  18
   4   6  -4 218.840 101.969  25
   4   6  -4 217.405 105.421  24
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   4   6  -3-31.2001 71.7932  25
   4   6  -3-30.8261 57.9164  24
   4   6  -3 153.175 86.3352   3
   4  -6  -3-63.5286 94.3603   5
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   4   6   3 411.076 116.996   3
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   4  -6   3 680.863 150.149  15
   4   6   3 417.205 116.523  64
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   4   6   3 181.693 99.0097   9
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   4  -6   4 261.559 110.926  13
   4   6   4 177.071 75.2453  64
   4   6   4 162.712 101.595  40
   4   6   4 196.510 87.7021  39
   4   6   4 116.932 73.1483   9
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   4   6   4 186.068 82.0052   3
   4  -6   4 219.161 88.8307   5
   4  -6   5 41.0012 57.8158  12
   4   6   5 138.532 75.1661  15
   4   6   5 76.9233 59.9558  64
   4   6   5 32.6920 81.2823  40
   4   6   5 75.0637 57.6163  39
   4   6   5 60.7983 57.1554   9
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   4  -6   5 72.5402 64.2839  20
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   4   6   5 20.0766 49.9465  18
   4   6   5 80.9275 68.5609  16
   4  -6   5 22.8736 74.4664  16
   4   6   5 83.0239 73.5642  17
   4   6   5 61.1004 57.4390   3
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   4   6   6 547.292 118.896  15
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   4   6   6 960.412 134.734   9
   4   6   6 915.949 185.837  40
   4  -6   6 1163.68 146.863  19
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   4   6   6 902.936 135.030  16
   4   6   6 819.340 122.380  18
   4  -6   6 1141.94 166.467  16
   4   6   6 1225.13 186.175  17
   4   6   6 948.561 133.047   3
   4   6   7 424.557 109.318  17
   4   6   7 315.094 78.9653  15
   4   6   7 380.348 79.3546  16
   4  -6   7 419.062 120.963  13
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   4   6   7 338.646 86.6321  39
   4  -6   7 525.753 122.891  20
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   4  -6   8 195.420 73.2056  16
   4   6   8 365.849 97.7009  17
   4  -6   8 275.989 89.4573  20
   4  -6   8 119.940 75.1858  13
   4  -6   9 116.668 65.9408  13
   4  -6   9 45.7869 53.7451  16
   4   6   9 232.129 74.7705  17
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   4  -6   9 19.6799 49.0219  20
   4   6   9 247.096 88.7027  40
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   4  -6  10 146.237 57.3433  16
   4   6  10 36.8584 38.4347  17
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   4   6  10 206.925 65.2686  40
   4  -6  10 155.956 58.7035  20
   4   6  11 25.0983 37.2789  20
   4  -6  11 10.9747 30.9288  20
   4  -6  11 8.41769 30.6259  16
   4  -6  11-9.20972 28.6942  13
   4  -7 -12 40.6948 33.4057  11
   4   7 -12 86.8714 32.7232  24
   4  -7 -11 187.996 57.6549  10
   4  -7 -11 216.885 68.8261  11
   4   7 -11 115.194 52.7184  24
   4  -7 -10 1627.68 187.742  11
   4  -7 -10 1824.33 179.149  10
   4   7 -10 1520.96 154.495  25
   4   7 -10 1661.52 188.705  24
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   4   7  -9 157.850 76.6059  25
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   4  -7  -9 176.921 90.7095  11
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   4   7  -9 64.0878 63.6800  21
   4  -7  -9 190.489 73.9697  10
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   4  -7  -8 1730.24 223.283  11
   4  -7  -8 1679.93 201.136  10
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   4   7  -8 1472.36 202.023  21
   4   7  -8 1342.45 139.566  18
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   4   7  -7 351.052 113.363  21
   4  -7  -7 272.788 74.5773  19
   4  -7  -7 216.887 86.9568  10
   4   7  -7 207.974 71.1216   9
   4   7  -7 228.541 77.2567  18
   4   7  -7 204.560 66.5034  64
   4   7  -7 407.868 111.742  25
   4   7  -7 419.793 115.991  24
   4   7  -7 236.486 65.8082  15
   4  -7  -7 228.214 70.6534  12
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   4   7  -5 90.1717 59.9627   3
   4   7  -5 76.7972 72.1976  21
   4  -7  -5 132.765 72.0611  19
   4  -7  -5 101.043 63.0253  10
   4   7  -5 239.375 95.4445   9
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   4   7  -4 165.226 93.3933   9
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   4  -7  -2 899.463 164.575  13
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   4   7  -2 1027.12 184.059  64
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   4   7  -1 119.282 97.0401  25
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   4   7  -1 32.1154 90.5070   9
   4   7  -1 31.4073 83.4494   3
   4   7   0 12674.0 716.537  25
   4   7   0 10936.3 678.795   9
   4  -7   0 9450.51 656.282   5
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   4  -7   0 11028.8 650.869  13
   4  -7   0 9275.64 575.707  11
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   4  -7   0 11634.6 560.935  16
   4   7   0 10341.3 665.717  18
   4   7   1 786.305 162.234  64
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   4  -7   1 513.439 140.364  19
   4   7   1 709.141 160.606  39
   4   7   1 672.537 146.439  38
   4   7   1 718.176 156.210   9
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   4  -7   1 587.272 147.526  12
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   4  -7   1 443.273 116.727  11
   4   7   1 626.877 152.635  18
   4  -7   1 798.757 130.833  16
   4   7   1 575.048 123.736  16
   4   7   1 454.741 126.696   3
   4  -7   1 444.649 134.925   5
   4   7   2 1642.24 215.855  64
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   4  -7   2 1972.18 235.953  19
   4   7   2 1870.26 249.610  39
   4   7   2 1819.96 229.057  38
   4   7   2 1633.13 224.746   9
   4  -7   2 1239.82 208.790  13
   4  -7   2 1782.82 227.369  12
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   4  -7   2 2264.27 228.212  16
   4   7   2 1949.24 219.409  16
   4   7   2 1750.27 227.052  18
   4  -7   2 1861.16 239.840   5
   4   7   2 2091.06 245.045   3
   4   7   3 67.3232 55.8213  64
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   4  -7   3 91.1652 74.2011  19
   4   7   3 28.7550 66.2051  39
   4   7   3 90.4821 60.1457  38
   4   7   3 71.4307 67.1399   9
   4  -7   3 23.5708 73.4727  12
   4   7   3 24.3283 56.0264  15
   4  -7   3 29.4743 73.2906  13
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   4   7   3 141.687 76.8786  18
   4   7   3 125.600 65.2596  16
   4  -7   3-21.2530 63.1753  16
   4   7   3 47.2188 62.7715   3
   4  -7   3 199.655 87.7501   5
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   4  -7   4 1634.98 192.805  19
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   4  -7   4 1669.32 193.893  16
   4   7   4 1352.22 182.925  18
   4   7   4 1093.90 158.989  16
   4   7   4 2088.07 246.390  17
   4   7   4 1328.82 173.058  64
   4   7   4 1506.12 195.450  15
   4  -7   4 1184.14 171.340  12
   4  -7   4 1633.27 230.453  13
   4   7   4 1492.14 189.857   9
   4  -7   4 1700.09 202.347   5
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   4   7   4 1341.93 180.000   3
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   4  -7   5-40.0345 49.7525  20
   4  -7   5-17.6070 54.8580  19
   4   7   5 23.2447 57.7737  39
   4   7   5-17.4350 46.3266  18
   4  -7   5-20.2122 53.7055  16
   4   7   5-16.7540 44.5173  16
   4   7   5 50.9667 58.6394  17
   4   7   5 16.6981 54.3398  64
   4   7   5-17.6401 46.8715   9
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   4   7   5 35.6998 47.4289   3
   4  -7   5-18.2692 48.5428  12
   4   7   5 19.9962 56.3541  15
   4  -7   5 29.1160 66.9981  13
   4   7   6 54.3139 88.3765  40
   4   7   6 57.9046 51.2906  39
   4   7   6 55.3533 45.0393   3
   4  -7   6-18.7661 52.8925  16
   4   7   6 23.3207 61.9685  17
   4   7   6 66.8046 46.9690  16
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   4  -7   6-13.8824 39.1313  19
   4  -7   6 20.6562 54.8896  20
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   4   7   6 33.4586 47.1532  15
   4  -7   6 14.5180 43.1351  12
   4  -7   6 109.270 88.8989  13
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   4   7   7 195.238 64.8215  39
   4   7   7 145.411 75.6533  40
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   4  -7   7 178.123 81.1763  20
   4  -7   7 101.340 57.3990  16
   4   7   7 111.826 48.3536  15
   4   7   7 122.164 69.1218  17
   4  -7   8 17.4456 49.1699  20
   4   7   8-16.7269 47.1447  17
   4   7   8 20.4349 47.0268  40
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   4  -7   9 222.014 74.8524  13
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   4  -7   9 339.877 73.3881  16
   4   7   9 113.772 49.5197  17
   4  -7   9 195.392 61.9390  20
   4  -7  10 45.1722 32.9017  16
   4   7  10 15.4067 25.1099  17
   4  -7  10 76.7681 36.0870  20
   4  -7  10 55.2258 40.2113  13
   4   7  11 65.0779 28.9123  20
   4   8 -10 8.97086 25.2863  25
   4  -8 -10 31.4844 48.3003  11
   4  -8  -9 134.967 45.9170  10
   4   8  -9 115.701 37.1596  16
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   4  -8  -9 219.972 81.5965  11
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   4   8  -9 132.916 57.3388  25
   4   8  -9 76.4203 53.8682  24
   4   8  -8 716.406 126.394  25
   4   8  -8 831.886 128.795  24
   4  -8  -8 564.609 120.154  11
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   4  -8  -8 465.148 86.0208  10
   4  -8  -7 246.381 58.8098  19
   4  -8  -7 107.024 50.5419  10
   4   8  -7 213.753 63.3227   9
   4   8  -7 147.083 56.6507  18
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   4 -11   1-8.57125 27.8925  12
   4  11   1-14.5500 22.6666   9
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   5   0   2 688.752 156.433   9
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   5   0   3-24.8659 77.4726  18
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   5   0   4 465.462 120.156   9
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   5   0   7 18.4001 62.3224  15
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   5   0   8 429.500 90.4436  15
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   5   0   9-11.6740 41.0355  16
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   5  -2   2 2153.18 269.515  13
   5  -2   2 2483.64 276.488  12
   5  -2   2 2193.23 266.540   9
   5   2   2 1732.95 238.352   9
   5   2   2 2266.30 255.503  64
   5  -2   2 2568.64 283.789  18
   5   2   2 2479.76 271.409  18
   5   2   2 2386.49 270.846   3
   5   2   3 995.339 166.541  18
   5   2   3 1024.83 185.978  15
   5  -2   3 995.926 172.217  16
   5   2   3 1064.77 176.838  16
   5  -2   3 1041.91 182.355  12
   5  -2   3 950.631 176.738  13
   5  -2   3 783.106 161.403   9
   5   2   3 926.387 165.635   9
   5   2   3 1236.68 176.906  64
   5  -2   3 954.604 166.274  18
   5   2   3 835.602 159.234   3
   5   2   4 405.370 110.443  18
   5  -2   4 323.342 107.756  15
   5  -2   4 402.621 114.090  16
   5   2   4 325.447 115.846  15
   5   2   4 240.121 96.4658  16
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   6  -1  -5 122.870 60.0173   9
   6   1  -5 24.5030 48.8794   9
   6  -1  -5 112.213 62.1296  10
   6   1  -4 76.8020 61.2305  18
   6  -1  -4 46.4730 68.2660   9
   6   1  -4-30.6633 72.0220   9
   6  -1  -4 99.3055 69.5421  10
   6   1  -3 477.186 72.2379  15
   6   1  -3 593.191 82.0542  16
   6   1  -3 389.879 102.591  18
   6  -1  -3 307.190 105.925   9
   6   1  -3 230.305 91.1171   9
   6  -1  -2 208.692 57.3498  15
   6   1  -2 243.611 67.2008  15
   6  -1  -2 195.752 49.2904  16
   6   1  -2 297.832 74.4274  16
   6   1  -1 639.462 129.823  18
   6  -1  -1 903.317 151.723  18
   6  -1  -1 925.417 111.993  16
   6  -1  -1 915.201 119.768  15
   6   1  -1 693.056 108.382  15
   6   1  -1 640.397 109.407  16
   6  -1  -1 503.222 129.256   9
   6   1  -1 388.842 113.840   9
   6   1   0 92.5693 69.5681  18
   6  -1   0 38.4287 67.5372  18
   6  -1   0 60.1468 61.5721  15
   6  -1   0-13.7334 42.7895  16
   6   1   0-16.0270 47.6115  15
   6   1   0-15.6214 48.6717  16
   6  -1   0 57.8526 78.9642   9
   6   1   0-18.6014 60.5328   9
   6   1   1-16.8186 54.7304  18
   6  -1   1-15.6980 53.1695  15
   6  -1   1 28.6366 48.4967  16
   6   1   1 16.1318 52.4954  15
   6   1   1-15.4330 50.2216  16
   6  -1   1 52.4767 71.6259   9
   6   1   1-16.9109 61.5262   9
   6   1   2 14.5548 47.3874  18
   6  -1   2 167.220 68.5032  15
   6  -1   2 13.9344 49.0010  16
   6   1   2 61.1510 51.8019  15
   6   1   2 116.608 58.1125  16
   6  -1   2 15.0912 56.7264   9
   6   1   2-14.6395 56.7220   9
   6   1   3 211.781 65.5580  18
   6  -1   3 153.281 66.9136  15
   6  -1   3 154.789 57.0312  16
   6  -1   3 109.656 58.5518   9
   6   1   3 71.0145 51.1695   9
   6   1   4-11.9800 42.1094  15
   6  -1   4 11.4115 37.1361  16
   6   1   4-16.3309 32.5450   9
   6   1   5-9.65266 28.6775  15
   6   1   5 38.0499 36.8464  16
   6  -1   5 19.8185 33.5657  15
   6   1   6 13.2867 23.3547  15
   6  -1   6-43.1685 30.2290  16
   6   1   6-6.86913 24.1482  16
   6  -1   6 7.11495 26.7385  15
   6  -2  -7-11.0971 31.2760  10
   6   2  -6-7.29098 24.6952  18
   6   2  -6 7.16814 30.1144   9
   6  -2  -6 52.1916 45.8622  10
   6   2  -5 11.3474 41.3087  18
   6   2  -5 56.4021 42.4103   9
   6  -2  -5 56.3760 49.5587  10
   6   2  -4 446.200 94.7651  18
   6  -2  -4 276.890 84.4940   9
   6   2  -4 287.024 79.9025   9
   6   2  -3-8.49166 32.8907  15
   6   2  -3 10.5468 32.8606  16
   6   2  -3 99.9871 64.5456  18
   6  -2  -3 17.2227 62.6610   9
   6   2  -3 49.9573 71.6864   9
   6  -2  -3 29.0392 49.1787  10
   6   2  -2 254.340 69.1959  15
   6   2  -2 359.040 77.8320  16
   6  -2  -2 336.009 57.2443  15
   6   2  -1 271.697 90.3347  18
   6  -2  -1 183.853 48.9456  16
   6   2  -1 294.411 79.7756  16
   6   2  -1 229.738 75.4571  15
   6  -2  -1 231.580 61.7232  15
   6  -2  -1 252.068 106.461   9
   6   2  -1 54.5423 72.8295   9
   6   2   0-34.4679 60.5769  18
   6  -2   0 33.1257 37.4016  16
   6   2   0-15.0870 47.0072  16
   6   2   0-15.3443 51.9734  15
   6  -2   0-13.2781 51.4308  15
   6  -2   0 37.0957 77.9224   9
   6   2   0-51.9797 63.0398   9
   6   2   1 280.437 80.8498  18
   6  -2   1 171.132 67.8048  15
   6  -2   1 294.308 70.8566  16
   6   2   1 455.650 94.2365  16
   6   2   1 441.943 92.2676  15
   6  -2   1 234.247 85.2944   9
   6   2   1 313.595 90.2114   9
   6   2   2 53.4753 51.7861  18
   6  -2   2 14.0546 49.4064  15
   6  -2   2 49.2762 41.7321  16
   6   2   2 13.7782 44.8430  16
   6   2   2-14.3305 50.3761  15
   6  -2   2 71.4343 58.5057   9
   6   2   2 13.4655 55.1428   9
   6   2   3-10.5983 39.8243  18
   6  -2   3 34.6087 41.9724  16
   6  -2   3 12.9449 45.5005  15
   6   2   3 10.6926 41.4154   9
   6  -2   4 10.2170 38.3912  16
   6   2   4 10.9190 30.7719  15
   6   2   4-10.6553 33.1980  16
   6   2   4 6.86953 24.9935   9
   6   2   5 93.6047 39.2627  15
   6  -2   5 59.2589 35.6762  16
   6   2   5 117.746 41.9013  16
   6  -2   5 54.2574 39.0302  15
   6   2   6 16.3370 21.7115  16
   6  -3  -6-19.5096 34.2942  10
   6   3  -5 28.9988 37.4576  18
   6   3  -5 9.57334 33.6693   9
   6  -3  -5 75.9865 40.8058  10
   6   3  -4 138.893 37.0023  16
   6   3  -4 332.691 73.3391  18
   6   3  -4 50.9595 53.8250   9
   6  -3  -4 246.829 63.4943  10
   6   3  -3-30.0513 54.6673   9
   6   3  -3-15.0384 58.2471  18
   6   3  -3 7.65763 24.9198  15
   6   3  -3-10.3288 33.6119  16
   6   3  -2 138.900 55.6963  16
   6   3  -2 33.5154 42.0566  15
   6   3  -1-32.7821 61.5909   9
   6   3  -1-16.3146 55.2585  18
   6   3  -1 118.753 55.4329  15
   6   3  -1-13.6688 38.5218  16
   6   3   0 124.109 71.4425   9
   6   3   0 30.8220 45.8543  18
   6   3   0 27.8957 49.0943  15
   6  -3   0 88.0303 34.3548  16
   6   3   0 124.064 57.9700  16
   6   3   1 69.4555 55.5454   9
   6   3   1 151.429 58.0081  18
   6   3   1 109.486 59.0865  15
   6  -3   1 97.9845 42.9039  16
   6  -3   1 179.566 62.7738  15
   6   3   1 198.877 64.8738  16
   6   3   2 11.6900 39.5956   9
   6   3   2-23.1607 43.5151  18
   6  -3   2 9.61116 31.2776  16
   6  -3   2 36.2181 45.3651  15
   6   3   3 8.86705 36.3081   9
   6   3   3-8.74812 29.6302  18
   6  -3   3-9.27503 30.1824  16
   6   3   3 10.8459 35.2943  16
   6   3   3-11.1973 33.2631  15
   6  -3   4-8.21734 29.8983  16
   6   3   4-8.95910 29.1559  16
   6   3   5 13.1910 23.9965  15
   6  -3   5 6.58294 23.1388  16
   6   3   5-6.46528 22.7253  16
   6   4  -5 20.9777 23.6842  18
   6   4  -5-20.5764 28.8146   9
   6   4  -4 104.169 48.0039  18
   6   4  -4 41.3815 43.5331   9
   6   4  -3-50.7316 49.1323   9
   6   4  -3 101.618 53.3711  18
   6   4  -3 53.7600 35.7220  16
   6   4  -2 148.032 47.0731  15
   6   4  -2 132.478 49.9900  16
   6   4  -1-69.9163 62.9973   9
   6   4  -1 55.6155 48.8710  18
   6   4  -1 44.7699 40.7216  15
   6   4  -1 11.8519 41.6587  16
   6   4   0-39.2898 53.6281   9
   6   4   0 64.9444 45.6560  18
   6   4   0 11.8161 40.0231  15
   6   4   0 47.1101 42.8512  16
   6   4   1 22.9727 44.5287   9
   6   4   1 68.1944 46.5774  18
   6   4   1 68.7685 45.7181  15
   6   4   2 9.26051 35.8847   9
   6   4   2 54.7947 36.4139  18
   6   4   2 40.2575 35.3921  16
   6   4   3-18.4532 28.8926   9
   6   4   3-5.98138 21.7634  18
   6   4   3 8.52814 26.5717  16
   6   4   3 8.85769 31.1349  15
   6   4   4 6.68956 20.8506  15
   6   4   4 31.8985 23.2186  16
   6   5  -4 102.413 32.7851  18
   6   5  -4 33.6421 29.7362   9
   6   5  -3-9.36296 30.4685   9
   6   5  -3 9.39129 31.8086  18
   6   5  -2 49.9592 35.0261  16
   6   5  -1-10.7976 41.8256   9
   6   5  -1 10.7172 37.6741  18
   6   5  -1 24.2405 30.3674  15
   6   5  -1 54.6446 34.2268  16
   6   5   0-9.94227 39.6256   9
   6   5   0 29.4857 34.5469  18
   6   5   0-17.5234 31.8780  15
   6   5   0-8.97913 30.4133  16
   6   5   1 8.31121 30.2406   9
   6   5   1 8.17432 26.6031  18
   6   5   1 16.8108 29.5464  15
   6   5   2 49.1104 28.7812  16
   0   0   0    0.00    0.00   0
TITL Addison-mao-11023br_auto in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184   5.163949  11.107822  14.813245  90.0000  92.8683  90.0000
ZERR   12.00   0.000215   0.000280   0.000469   0.0000   0.0035   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O S
UNIT 12.00 12.00 12.00 12.00 12.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              46501
_shelx_res_file
;
TITL addison-mao-11023br_auto_a.res in P2(1)/c
    1.res
    created by SHELXL-2019/3 at 13:00:49 on 15-Nov-2024
REM Old TITL Addison-mao-11023br_auto in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.193, Rweak 0.247, Alpha 0.017
REM <I/s> 0.512 for 101 systematic absences, Orientation as input
REM Formula found by SHELXT: C4 N S10 S10
CELL 1.54184 5.1639 11.1078 14.8132 90 92.868 90
ZERR 2 0.0002 0.0003 0.0005 0 0.004 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H O S
UNIT 36 36 4 4
OMIT 1 0 0
OMIT -1 0 4
OMIT 1 0 2
OMIT 0 2 0
OMIT -1 1 1
LIST 4
temp 20
L.S. 25
acta
conf
bond $h
htab
HTAB C9 O1
WGHT    0.051900    0.193400
EXTI    0.006917
FVAR       8.74735
S1    4    0.900300    0.656888    0.411852    11.00000    0.13274    0.06911 =
         0.08903   -0.00823   -0.00079    0.01114
O1    3    0.947438    0.402381    0.285284    11.00000    0.11428    0.06313 =
         0.10512    0.00789    0.00348    0.02114
C1    1    0.699840    0.545070    0.201696    11.00000    0.06419    0.04942 =
         0.07210    0.00103    0.01772    0.00078
C2    1    0.662472    0.663765    0.174343    11.00000    0.08022    0.05426 =
         0.10073    0.00575    0.01122    0.00073
AFIX  43
H2A   2    0.771240    0.724098    0.197704    11.00000   -1.20000
AFIX   0
C3    1    0.462285    0.691731    0.112077    11.00000    0.10011    0.07933 =
         0.10910    0.02441    0.01338    0.02454
AFIX  43
H3A   2    0.437709    0.771073    0.093520    11.00000   -1.20000
AFIX   0
C4    1    0.300923    0.603943    0.077751    11.00000    0.07967    0.12601 =
         0.08886    0.00608    0.00252    0.00978
AFIX  43
H4A   2    0.166636    0.623780    0.036237    11.00000   -1.20000
AFIX   0
C5    1    0.335676    0.487994    0.103939    11.00000    0.08951    0.10122 =
         0.09046   -0.01097    0.00098   -0.01383
AFIX  43
H5A   2    0.225083    0.428546    0.080288    11.00000   -1.20000
AFIX   0
C6    1    0.532696    0.457819    0.165031    11.00000    0.08731    0.06034 =
         0.08206   -0.00459    0.01689   -0.00679
AFIX  43
H6A   2    0.555023    0.377824    0.182243    11.00000   -1.20000
AFIX   0
C7    1    0.909934    0.508130    0.267440    11.00000    0.07267    0.05903 =
         0.07565    0.00355    0.01906    0.00508
C8    1    1.072000    0.601058    0.316672    11.00000    0.08116    0.08690 =
         0.08266    0.01090    0.00424   -0.01228
AFIX  23
H8A   2    1.107817    0.666959    0.276182    11.00000   -1.20000
H8B   2    1.235969    0.565970    0.337878    11.00000   -1.20000
AFIX   0
C9    1    0.872947    0.523320    0.480535    11.00000    0.07351    0.09241 =
         0.07785   -0.00501    0.00908   -0.00197
AFIX  23
H9A   2    0.761790    0.541115    0.529704    11.00000   -1.20000
H9B   2    0.789686    0.460522    0.444009    11.00000   -1.20000
AFIX   0
HKLF 4
REM  addison-mao-11023br_auto_a.res in P2(1)/c
REM wR2 = 0.1305, GooF = S = 1.114, Restrained GooF = 1.114 for all data
REM R1 = 0.0462 for 1464 Fo > 4sig(Fo) and 0.0551 for all 1802 data
REM 101 parameters refined using 0 restraints
END
WGHT      0.0517      0.1937
REM Instructions for potential hydrogen bonds
HTAB C9 O1
REM Highest difference peak  0.305,  deepest hole -0.327,  1-sigma level  0.031
Q1    1   1.0546  0.6394  0.4303  11.00000  0.05    0.30
Q2    1   0.6884  0.5989  0.1944  11.00000  0.05    0.14
Q3    1   1.0947  0.4413  0.3137  11.00000  0.05    0.13
Q4    1   0.8125  0.5965  0.4049  11.00000  0.05    0.13
Q5    1   0.8311  0.6752  0.4422  11.00000  0.05    0.12
Q6    1   0.3587  0.5540  0.0995  11.00000  0.05    0.12
Q7    1   0.9572  0.5549  0.2897  11.00000  0.05    0.12
Q8    1   0.7590  0.5380  0.2300  11.00000  0.05    0.11
Q9    1   1.0515  0.5740  0.4979  11.00000  0.05    0.11
Q10   1   0.8926  0.6822  0.3841  11.00000  0.05    0.10
Q11   1   0.4938  0.6773  0.0888  11.00000  0.05    0.10
Q12   1   0.6757  0.3511  0.2152  11.00000  0.05    0.10
Q13   1   0.6249  0.6564  0.3793  11.00000  0.05    0.10
Q14   1   1.1647  0.5624  0.3328  11.00000  0.05    0.10
Q15   1   0.5350  0.6558  0.1806  11.00000  0.05    0.10
Q16   1   0.2377  0.5968  0.0683  11.00000  0.05    0.09
Q17   1   0.8453  0.4119  0.2962  11.00000  0.05    0.09
Q18   1   0.3334  0.6697  0.1242  11.00000  0.05    0.09
Q19   1   0.6389  0.5259  0.1964  11.00000  0.05    0.09
Q20   1   0.9047  0.3609  0.2158  11.00000  0.05    0.09
;
_shelx_res_checksum              52131
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
S S1 0.90030(15) 0.65689(5) 0.41185(4) 0.0972(3) Uani d 1 . .
O O1 0.9474(3) 0.40238(13) 0.28528(12) 0.0942(5) Uani d 1 . .
C C1 0.6998(3) 0.54507(15) 0.20170(12) 0.0614(4) Uani d 1 . .
C C2 0.6625(4) 0.66376(17) 0.17434(17) 0.0782(6) Uani d 1 . .
H H2A 0.771240 0.724098 0.197704 0.094 Uiso calc 1 . .
C C3 0.4623(5) 0.6917(2) 0.11208(19) 0.0959(8) Uani d 1 . .
H H3A 0.437709 0.771073 0.093520 0.115 Uiso calc 1 . .
C C4 0.3009(5) 0.6039(3) 0.07775(18) 0.0982(8) Uani d 1 . .
H H4A 0.166636 0.623780 0.036237 0.118 Uiso calc 1 . .
C C5 0.3357(5) 0.4880(3) 0.10394(18) 0.0938(7) Uani d 1 . .
H H5A 0.225083 0.428546 0.080288 0.113 Uiso calc 1 . .
C C6 0.5327(4) 0.45782(18) 0.16503(15) 0.0761(6) Uani d 1 . .
H H6A 0.555023 0.377824 0.182243 0.091 Uiso calc 1 . .
C C7 0.9099(4) 0.50813(17) 0.26744(14) 0.0686(5) Uani d 1 . .
C C8 1.0720(4) 0.6011(2) 0.31667(16) 0.0836(6) Uani d 1 . .
H H8A 1.107817 0.666959 0.276182 0.100 Uiso calc 1 . .
H H8B 1.235969 0.565970 0.337878 0.100 Uiso calc 1 . .
C C9 0.8729(4) 0.5233(2) 0.48053(15) 0.0811(6) Uani d 1 . .
H H9A 0.761790 0.541115 0.529704 0.097 Uiso calc 1 . .
H H9B 0.789686 0.460522 0.444009 0.097 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.1327(6) 0.0691(4) 0.0890(5) 0.0111(3) -0.0008(4) -0.0082(3)
O1 0.1143(12) 0.0631(9) 0.1051(12) 0.0211(8) 0.0035(9) 0.0079(8)
C1 0.0642(10) 0.0494(9) 0.0721(11) 0.0008(7) 0.0177(8) 0.0010(7)
C2 0.0802(13) 0.0543(10) 0.1007(15) 0.0007(9) 0.0112(11) 0.0058(10)
C3 0.1001(17) 0.0793(15) 0.1091(18) 0.0245(13) 0.0134(14) 0.0244(13)
C4 0.0797(15) 0.126(2) 0.0889(16) 0.0098(15) 0.0025(12) 0.0061(15)
C5 0.0895(16) 0.1012(18) 0.0905(16) -0.0138(13) 0.0010(13) -0.0110(13)
C6 0.0873(14) 0.0603(10) 0.0821(13) -0.0068(9) 0.0169(11) -0.0046(9)
C7 0.0727(11) 0.0590(10) 0.0757(12) 0.0051(8) 0.0191(9) 0.0035(8)
C8 0.0812(13) 0.0869(14) 0.0827(13) -0.0123(11) 0.0042(11) 0.0109(11)
C9 0.0735(12) 0.0924(15) 0.0778(13) -0.0020(10) 0.0091(10) -0.0050(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 S1 C8 . . 102.24(11) yes
C2 C1 C6 . . 118.23(19) yes
C2 C1 C7 . . 122.79(18) yes
C6 C1 C7 . . 118.98(17) yes
C3 C2 C1 . . 119.7(2) yes
C3 C2 H2A . . 120.2 ?
C1 C2 H2A . . 120.2 ?
C4 C3 C2 . . 120.6(2) yes
C4 C3 H3A . . 119.7 ?
C2 C3 H3A . . 119.7 ?
C5 C4 C3 . . 120.2(2) yes
C5 C4 H4A . . 119.9 ?
C3 C4 H4A . . 119.9 ?
C4 C5 C6 . . 120.4(2) yes
C4 C5 H5A . . 119.8 ?
C6 C5 H5A . . 119.8 ?
C5 C6 C1 . . 120.9(2) yes
C5 C6 H6A . . 119.5 ?
C1 C6 H6A . . 119.5 ?
O1 C7 C1 . . 120.94(19) yes
O1 C7 C8 . . 118.8(2) yes
C1 C7 C8 . . 120.24(17) ?
C7 C8 S1 . . 109.39(14) yes
C7 C8 H8A . . 109.8 ?
S1 C8 H8A . . 109.8 ?
C7 C8 H8B . . 109.8 ?
S1 C8 H8B . . 109.8 ?
H8A C8 H8B . . 108.2 ?
C9 C9 S1 3_766 . 114.1(2) yes
C9 C9 H9A 3_766 . 108.7 ?
S1 C9 H9A . . 108.7 ?
C9 C9 H9B 3_766 . 108.7 ?
S1 C9 H9B . . 108.7 ?
H9A C9 H9B . . 107.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C9 . 1.808(2) yes
S1 C8 . 1.812(2) yes
O1 C7 . 1.217(2) yes
C1 C2 . 1.390(2) yes
C1 C6 . 1.390(3) yes
C1 C7 . 1.479(3) yes
C2 C3 . 1.386(4) yes
C2 H2A . 0.9300 ?
C3 C4 . 1.364(4) yes
C3 H3A . 0.9300 ?
C4 C5 . 1.354(4) yes
C4 H4A . 0.9300 ?
C5 C6 . 1.369(3) yes
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
C7 C8 . 1.496(3) yes
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C9 3_766 1.499(4) yes
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9B O1 . 0.97 2.61 3.229(3) 122.1 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.0(3) ?
C7 C1 C2 C3 . . . . 179.65(19) ?
C1 C2 C3 C4 . . . . 0.3(4) ?
C2 C3 C4 C5 . . . . -0.3(4) ?
C3 C4 C5 C6 . . . . 0.0(4) ?
C4 C5 C6 C1 . . . . 0.3(4) ?
C2 C1 C6 C5 . . . . -0.3(3) ?
C7 C1 C6 C5 . . . . -179.98(19) ?
C2 C1 C7 O1 . . . . -175.08(19) ?
C6 C1 C7 O1 . . . . 4.6(3) ?
C2 C1 C7 C8 . . . . 8.0(3) ?
C6 C1 C7 C8 . . . . -172.39(18) ?
O1 C7 C8 S1 . . . . -95.6(2) ?
C1 C7 C8 S1 . . . . 81.45(19) ?
C9 S1 C8 C7 . . . . 62.91(17) ?
C8 S1 C9 C9 . . . 3_766 66.3(2) ?