#------------------------------------------------------------------------------
#$Date: 2025-05-14 03:05:04 +0100 (Wed, 14 May 2025) $
#$Revision: 299654 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023507.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_2023507
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_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          'C16 H14 O2 S'
_chemical_formula_moiety         'C16 H14 O2 S'
_chemical_formula_sum            'C16 H14 O2 S'
_chemical_formula_weight         270.33
_chemical_name_common
;
Mtdp, 1,5-diphenyl-3-thiapentane-1,5-dione
;
_chemical_name_systematic
;
2-[(2-Oxo-2-phenylethyl)sulfanyl]-1-phenylethan-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 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                 93.167(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1307(3)
_cell_length_b                   5.09450(10)
_cell_length_c                   19.2847(5)
_cell_measurement_reflns_used    4447
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.4470
_cell_measurement_theta_min      3.9590
_cell_volume                     1288.07(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      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6439
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.661
_diffrn_reflns_theta_min         4.593
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0391P)^2^+1.2120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                1253
_reflns_number_total             1325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2055.cif
_cod_data_source_block           Mtdp
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2023507
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
   0   0   2 24575.8 888.407  18
   0   0   4 330199. 11116.4  18
   0   0   6 113660. 4005.20  18
   0   0   8 169905. 5974.01  18
   0   0  10 302732. 10935.8  18
   0   0 -10 332821. 11038.0  22
   0   0 -12 46975.8 2059.62  22
   0   0  12 45052.2 2039.04  18
   0   0 -12 46007.3 1884.67  25
   0   0  14 17929.5 1133.72  16
   0   0 -14 16272.5 1028.45  22
   0   0  14 16844.4 1187.34   7
   0   0  16 99450.6 4062.68  16
   0   0  16 92168.4 3880.73  27
   0   0  16 97188.2 4104.10   7
   0   0 -16 93155.7 3776.65  22
   0   0 -18 14358.9 923.423  22
   0   0  18 14672.9 1055.64  27
   0   0  18 13420.9 1097.05  16
   0   0  18 13188.0 1076.68   7
   0   0  20 1729.08 336.247  27
   0   0  22 36946.8 1736.22  27
   0   1   1 4068.51 230.688   8
   0   1  -1 3796.28 246.828  19
   0   1  -1 3694.73 243.489  14
   0   1   1 3804.06 173.015  16
   0   1   1 3569.92 182.790  18
   0   1   1 3453.04 220.159  30
   0   1   3 192018. 6556.47  14
   0   1  -3 194351. 6522.46  30
   0  -1   3 192380. 6457.13  18
   0   1  -3 186604. 6545.85  14
   0   1   3 190447. 6524.57  30
   0   1  -3 203291. 6526.85   8
   0   1   3 192507. 6543.57  18
   0   1   3 187574. 6517.88   8
   0   1   5 376252. 12492.9   8
   0   1   5 374694. 12532.5  14
   0  -1   5 377333. 12522.0  18
   0   1  -5 377014. 12490.6   8
   0   1   5 367482. 12606.4  18
   0   1  -5 358973. 12517.9  14
   0   1  -7 3749.68 216.075  14
   0   1   7 3112.62 306.823  18
   0   1   7 4011.78 227.286  14
   0  -1   7 3857.31 286.789  18
   0   1   9 10251.6 606.713  23
   0  -1   9 9319.73 575.326  18
   0   1  -9 10785.5 746.612  22
   0   1 -11 33357.1 1507.40  25
   0   1  11 32870.0 1514.24  23
   0   1  11 32060.2 1587.80  16
   0   1 -11 36815.4 1740.30  22
   0  -1  13 12885.5 907.821  16
   0   1  13 14096.6 868.066  23
   0   1  13 12107.1 1019.49   7
   0   1  13 12705.9 908.243  16
   0   1 -13 12626.7 819.613  25
   0   1 -13 14229.9 1007.87  22
   0   1 -15 51097.7 2416.57  22
   0   1 -15 49336.6 2182.83  25
   0   1  15 46024.3 2525.87   7
   0   1  15 50045.1 2391.70  16
   0   1 -15 50255.9 2182.07   5
   0  -1  15 50137.1 2405.14  16
   0   1  17 7925.83 665.767   3
   0   1 -17 6886.92 588.751   5
   0   1 -17 7307.46 716.382  22
   0   1  17 5677.20 763.280   7
   0   1  17 7191.97 620.333  24
   0   1  17 6038.84 699.696  16
   0  -1  17 7396.81 776.166  16
   0  -1  17 6838.58 687.143  27
   0   1 -19 1543.83 309.082  22
   0  -1  19 1387.20 293.073  27
   0   1  19 1122.89 327.519   7
   0   1  19 1136.10 225.402   3
   0   1 -21 3545.27 387.369  22
   0   1  21 2377.98 362.733  27
   0   1  21 2576.21 422.664   7
   0   1 -21 3391.26 395.079  31
   0  -1  21 3561.86 413.656  27
   0   1 -21 3083.79 346.548  26
   0   2   0 13098.5 681.390   8
   0   2   0 13879.3 732.860  14
   0   2  -2 9455.93 526.735   8
   0   2   2 9193.15 562.471  14
   0   2   2 9081.26 520.103   8
   0   2  -2 9761.61 569.938  14
   0   2   2 8715.46 380.123  17
   0   2   4 82265.0 3011.71   8
   0   2  -4 81277.7 3015.37   8
   0   2  -4 80901.3 3064.06  14
   0   2   4 86940.6 2953.01  16
   0   2   4 79750.4 3076.81  14
   0   2  -6 1488.84 199.589  14
   0   2   6 1137.15 180.864  14
   0   2   6 1446.54 187.244  16
   0   2   6 1108.53 184.177  23
   0   2  -6 1255.09 207.272  31
   0   2   8 2448.86 296.965  27
   0   2   8 2602.51 261.270  14
   0   2  -8 2748.69 316.277  26
   0   2  -8 2699.08 336.218  31
   0   2  -8 2582.42 361.097  22
   0   2  -8 1911.07 286.321  25
   0   2  -8 2139.65 231.057  14
   0   2   8 2341.56 281.662  16
   0   2 -10 9853.29 710.331  25
   0   2  10 10041.1 680.401  23
   0   2  10 9951.56 698.852  16
   0   2  10 9246.15 688.673  27
   0  -2  10 9099.85 633.915  16
   0   2 -10 11922.8 855.191  22
   0   2 -10 8042.41 675.495  26
   0   2 -10 10721.6 798.364  31
   0   2  12 17285.2 1075.22  27
   0   2  12 16341.0 1059.78  16
   0   2 -12 16049.4 1094.81  31
   0   2  12 16063.0 1030.69   3
   0   2  12 17410.5 1037.49  23
   0   2 -12 16019.3 1059.87  26
   0  -2  12 18289.2 1030.32  16
   0   2  14 15086.6 997.683   3
   0   2  14 13800.1 1018.07  16
   0   2 -14 13832.2 1053.91  22
   0   2  14 13667.0 1003.03  27
   0   2  14 12202.7 1137.46   7
   0   2 -14 15437.9 1006.05  26
   0   2 -14 12910.6 911.340   5
   0  -2  14 14082.6 971.085  16
   0   2 -14 14023.2 1032.31  31
   0   2  16 3966.22 484.699   3
   0   2 -16 3381.68 483.613  31
   0   2 -16 3614.82 449.958  26
   0   2 -16 3876.64 543.283  22
   0  -2  16 3857.37 450.010  27
   0   2 -16 3272.36 430.507   5
   0   2  16 3420.64 488.612  27
   0   2  16 3590.18 616.349   7
   0   2  16 3897.67 523.033  16
   0   2 -18 7688.97 630.409  26
   0   2 -18 7663.89 690.542  31
   0   2  18 7389.77 835.134   7
   0   2  18 7501.38 635.733   3
   0   2 -18 7744.12 645.253   5
   0   2 -18 7062.29 694.356  22
   0   2 -20 10708.5 683.700  22
   0   2  20 12574.5 654.766  24
   0   2 -20 10414.1 656.882  31
   0   2  20 10469.0 827.842   7
   0   2  20 12160.6 709.715  15
   0   2 -20 11435.3 602.695  26
   0   2 -20 11424.7 575.299   5
   0   2 -22-21.6288 63.3089  31
   0   2  22 32.5352 95.2296   7
   0   2  22 95.8554 61.8611  15
   0   3   1 93950.6 3599.12   8
   0   3  -1 94780.4 3696.78  14
   0   3  -3 518.418 168.381  14
   0   3  -3 410.659 125.424  26
   0   3   3 629.321 188.557  14
   0   3   3 347.363 123.056  23
   0   3   5 23615.4 1186.99  23
   0   3   5 25023.0 1273.26  14
   0   3  -5 25127.3 1211.22  26
   0   3  -5 24565.4 1220.66  22
   0   3  -5 24372.7 1258.47  14
   0   3   7 12469.7 841.793   3
   0   3  -7 11219.6 792.902  22
   0   3  -7 10087.7 712.852  12
   0   3   7 12245.2 768.703  23
   0   3  -7 11031.0 722.110  14
   0   3   7 12257.5 767.062  14
   0   3  -7 10657.1 736.668  26
   0   3   7 10379.9 817.445  15
   0   3  -9 93934.1 3852.14  26
   0   3  -9 96547.3 3973.74  31
   0   3   9 94168.4 3891.43   3
   0   3   9 104008. 3707.28  14
   0   3  -9 87286.0 3676.68  12
   0   3   9 98726.9 3815.59  23
   0   3  -9 102144. 3948.07  22
   0   3   9 93135.0 3936.73  15
   0   3  -9 105229. 3668.48  13
   0   3   9 94065.0 4111.57   7
   0   3 -11 63206.9 2605.98  12
   0   3 -11 63359.6 2873.37  26
   0   3  11 63419.2 2922.65  15
   0   3  11 69216.3 2907.98   3
   0   3  11 64210.7 3151.13   7
   0   3 -11 66995.4 3023.22  31
   0   3 -11 66740.2 2902.09  22
   0   3  13 860.764 260.333  15
   0   3 -13 629.938 191.464   5
   0   3 -13 879.213 246.830  26
   0   3 -13 798.419 263.519  31
   0   3  13 849.974 238.727   3
   0   3 -13 1129.84 285.250  22
   0   3  13 1011.86 333.262   7
   0   3 -15 13687.8 938.633   5
   0   3  15 12860.7 1185.97   7
   0   3 -15 16515.2 1111.39  22
   0   3 -15 14364.0 1061.80  31
   0   3  15 14760.6 1084.25  15
   0   3  15 14513.2 1003.30   3
   0   3 -15 15098.7 987.348  26
   0   3  17 22550.4 1232.79  24
   0   3 -17 21747.5 1256.23  31
   0   3  17 21346.7 1269.74  15
   0   3 -17 21195.6 1127.22  26
   0   3 -17 20816.5 1159.31   5
   0   3  17 22372.6 1481.51   7
   0   3  17 20334.8 1164.81   3
   0   3 -17 22946.1 1300.48  22
   0   3  19-21.0917 30.8852   3
   0   3  19 25318.1 912.864  24
   0   3 -19 19.6705 35.2727  26
   0   3 -19 23633.0 902.026  31
   0   3  19 25385.9 933.441  15
   0   3 -19 25553.5 838.709   5
   0   3  21 3839.48 262.786  15
   0   3 -21 4047.37 249.188   5
   0   4   0 74.9157 134.276  13
   0   4   0 38.6227 113.046  12
   0   4   0 49.6047 88.9103  14
   0   4   0 78.7466 128.845   9
   0   4   0-45.3973 124.292   2
   0   4   0-37.2948 77.1879   3
   0   4   0-39.7657 108.874  15
   0   4  -2 287.631 164.731  12
   0   4   2 268.307 160.351   2
   0   4  -2 103.327 94.3839   3
   0   4   2 158.052 135.671   9
   0   4  -2 89.7436 103.907   2
   0   4   2 48.6952 142.582  14
   0   4   2 106.734 122.173  12
   0   4   2 86.3717 100.009  15
   0   4  -2 111.688 109.040  15
   0   4  -2 146.373 142.862  14
   0   4   2 202.806 132.792   3
   0   4  -2 37.9997 118.036   9
   0   4  -4 85090.2 3544.32   2
   0   4  -4 95631.2 3516.58   9
   0   4  -4 87211.8 3615.39  14
   0   4   4 88684.4 3572.03   2
   0   4   4 86267.7 3368.40  12
   0   4   4 85438.6 3607.05  14
   0   4  -4 87323.4 3456.50  13
   0   4   4 88011.3 3563.01   3
   0   4   4 88853.4 3500.14   9
   0   4  -4 82786.4 3507.02  12
   0   4   4 87426.5 3381.00  23
   0   4  -6 11289.4 825.979   2
   0   4   6 12486.3 888.996  14
   0   4   6 10490.7 795.890  11
   0   4  -6 12926.2 812.080  13
   0   4  -6 12162.8 828.197  11
   0   4  -6 11134.7 842.025  12
   0   4   6 12332.0 858.339   2
   0   4  -6 11971.5 871.034  14
   0   4   6 12005.4 811.253  23
   0   4  -6 13390.1 834.789   9
   0   4   6 12833.4 917.443   3
   0   4   6 12649.8 826.041   9
   0   4   8 57700.8 2380.01  11
   0   4  -8 59457.2 2363.08  13
   0   4  -8 49995.9 2352.56  22
   0   4  -8 60075.0 2399.60   2
   0   4   8 53369.8 2604.91  15
   0   4  -8 54266.7 2445.17  26
   0   4  -8 56391.9 2457.46  12
   0   4  -8 54356.8 2337.83  11
   0   4   8 63127.7 2439.08   2
   0   4  10 5731.65 607.846   3
   0   4 -10 5681.83 564.222   5
   0   4 -10 6220.48 535.514  12
   0   4 -10 5271.87 526.438  22
   0   4 -10 5672.11 567.513  26
   0   4  10 5065.40 606.777  15
   0   4  10 4983.74 602.399   7
   0   4 -12 7047.84 616.278   5
   0   4 -12 6703.33 597.658  22
   0   4  12 5390.51 618.421  15
   0   4  12 7621.02 682.917   3
   0   4 -12 6693.29 498.045  12
   0   4  12 6935.70 733.473   7
   0   4 -12 5707.30 558.573  26
   0   4  14-45.9162 106.273  15
   0   4  14 192.972 132.481   3
   0   4 -14 110.844 108.170  22
   0   4  14 108.766 159.192   7
   0   4 -14 87.8933 80.2490  26
   0   4  14 77.8659 113.978  24
   0   4 -14 36.4989 119.462   5
   0   4  16 5633.70 456.882   3
   0   4 -16 5269.35 467.088  22
   0   4  16 6271.16 594.441   7
   0   4  16 5093.96 486.086  15
   0   4  18 18.1250 59.3124  15
   0   4 -18 17.4511 57.1071   5
   0   4  18-11.3480 16.6100   3
   0   5   1 49906.4 2167.97  12
   0   5  -1 53046.3 2343.59   2
   0   5  -1 48561.5 2266.67  11
   0   5  -1 52971.9 2248.94  13
   0   5   1 54849.2 2284.93   3
   0   5   1 52023.6 2226.07  13
   0   5  -1 47061.0 2182.99  12
   0   5   3 15960.1 999.183  15
   0   5   3 15811.1 966.797   3
   0   5   3 14935.9 974.958   2
   0   5   3 13612.3 865.723  13
   0   5  -3 14509.9 952.627  11
   0   5  -3 15320.0 989.644   2
   0   5  -3 13582.9 911.897  12
   0   5   3 14810.5 960.796  11
   0   5  -3 13787.6 891.806  13
   0   5   3 14478.4 828.764  12
   0   5  -5 2721.36 346.647  13
   0   5  -5 2344.65 340.094  11
   0   5   5 2155.23 327.202  11
   0   5  -5 2146.85 329.061  12
   0   5   5 1968.72 284.073  13
   0   5   5 2627.67 363.304   2
   0   5   5 2602.66 372.851   3
   0   5  -5 2802.46 375.966   2
   0   5  -7 25094.1 1174.74  11
   0   5   7 24423.2 1320.47   3
   0   5   7 23493.8 1157.12  11
   0   5  -7 21301.1 1116.75   5
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   2   5   3 70929.9 3161.81  13
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   2   5   3 76763.0 3076.84  12
   2   5   3 83904.9 3222.43   3
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   2   5   3 79113.8 3278.25  11
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   2   5   3 84920.2 3310.04  15
   2   5   3 78859.8 3299.12   2
   2   5   5 26740.1 1465.04  15
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   2   5   5 27876.3 1465.95   3
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   3   0   5 77.1744 77.3675  21
   3   0   7 26.3275 86.1577  21
   3   0   9-35.7197 152.408  21
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   3   1 -20 214.771 122.905  31
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   3   1 -18 89757.4 3560.20  31
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   3   1 -18 84902.5 3576.40  22
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   3   1 -16 23560.9 1363.26  22
   3   1 -14 6354.36 580.853   4
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   3   1 -14 6907.80 656.480  22
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   3   1 -12 35740.7 1770.15  22
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   3   1  -8 163278. 5677.50  30
   3   1  -8 169801. 5940.55  22
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   3   1   4 134815. 4867.75  21
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   3   1   6 46261.4 1960.07  21
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   3   1   8 59532.2 2206.79  30
   3   1   8 60885.2 2465.65  21
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   3   1  12 17078.9 996.796  23
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   3   1  14 22001.9 1206.67  23
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   3   1  16 10815.2 1050.70   7
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   3   1  18 550.931 257.301   7
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   3   1  20 23707.4 1362.08   7
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   3   2 -17 37302.5 1793.86   5
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   3   2  -9 77002.8 3183.65  26
   3   2  -9 81620.1 3194.47  31
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   3   2  -9 78082.8 3049.68  14
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   3   2  -7 305613. 10189.0  30
   3   2  -7 287717. 10266.6  14
   3   2  -7 304895. 10300.6  31
   3   2  -7 292089. 10288.6  26
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   3   2  -7 284575. 10172.7  32
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   3   2  -5 29286.4 1344.86  31
   3   2  -5 30643.4 1352.24  30
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   3   2  -5 30968.2 1379.61  22
   3   2  -3 95962.0 3557.90  26
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   3   2  -3 99912.7 3600.24  30
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   3  -2  -1 149289. 5245.98  21
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   3   2  -1 154989. 5285.54  21
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   3  -2   1 14667.2 644.045  21
   3   2   1 15405.4 689.419  21
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   3   2   3 39778.6 1566.34  21
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   3   2   5 10372.7 631.180  30
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   3   2   5 9885.06 592.247  21
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   3   2   5 10289.3 625.252  32
   3  -2   5 9547.88 554.716  21
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   3   2   7 2226.78 304.469  18
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   3   2   7 2386.63 267.512  32
   3   2   7 2442.35 301.292  14
   3   2   7 1959.58 241.645  30
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   3   2   9 20812.8 1136.23  18
   3   2   9 18031.9 1050.74  23
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   3   2   9 19230.5 975.468  14
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   3   2  11 23883.1 1345.98  18
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   3   2  11 24046.0 1285.56  23
   3   2  11 21839.8 1273.03  15
   3   2  11 23175.8 1284.27  27
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   3   2  13 2481.52 496.816   7
   3   2  13 2132.79 368.035  16
   3   2  13 2798.16 455.142   3
   3   2  13 1928.49 361.396  18
   3   2  13 2400.46 385.201  15
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   3   2  13 2007.99 351.722  27
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   3   2  15 32451.7 2003.62   7
   3   2  15 31788.2 1767.61  16
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   3   2  15 32558.9 1694.20  15
   3   2  15 32806.5 1729.91  27
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   3   2  15 34129.6 1730.79  23
   3   2  15 32664.6 1781.47   3
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   3   2  17 8049.03 870.173   7
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   3   2  17 6254.50 637.348  27
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   3   2  17 7455.32 627.461  15
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   3   2  19 2906.33 495.347   7
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   3  -2  19 3979.16 426.985  27
   3   2  19 3336.20 406.546  27
   3   2  19 2805.47 376.388   3
   3   2  19 3303.35 366.437  24
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   3   2  21 54981.6 2159.99   3
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   3   3 -20 30.8551 73.1878   5
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   3   3 -16 13155.9 873.230  31
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   3   3 -16 13382.1 844.550   5
   3   3 -16 15217.5 955.798  26
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   3   3 -14 33527.7 1776.84  26
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   3   3 -14 31288.9 1658.56  31
   3   3 -14 34628.1 1801.27  22
   3   3 -12 39108.7 1936.20  22
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   3   3 -12 34894.7 1811.78  31
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   3   3 -12 36698.8 1950.05  26
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   3   3 -12 35403.4 1663.36  12
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   3   3 -10 177536. 6671.41  31
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   3   3 -10 181412. 6797.71  26
   3   3 -10 191383. 6786.40  22
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  -3   3   8 39644.3 1852.22  17
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   3   3  -8 42735.0 2001.66  31
   3   3  -8 43974.6 2004.97  14
   3   3  -8 37955.7 1783.51  13
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  -3   3   8 42543.4 1933.62  24
   3   3  -8 45773.0 2050.67  22
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   3   3  -6 2025.81 352.122  14
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   3   3  -6 1994.03 303.484  22
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   3   3  -4 9555.47 764.493  14
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   3   3  -4 9101.53 679.655  32
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   3   3  -2 1663.31 327.022  14
   3   3  -2 2277.50 315.198  30
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   3   3   0 133078. 5049.96  14
   3   3   0 132625. 4903.62  32
   3   3   0 130830. 4913.91  30
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   3   3   2 2786.58 367.063  30
   3   3   2 2479.90 383.356  14
   3   3   2 2636.06 352.197  32
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   4   1   3 48677.2 1903.38  21
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   4   1   5 26826.0 1235.02  21
   4  -1   5 27682.5 1234.19  21
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   4   1  15 4740.37 494.019  23
   4   1  17 44678.6 2383.16   7
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   4   1  17 47058.5 2227.83  27
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   4   1  19 15121.8 1012.85  27
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   4   2 -18 2396.04 324.707   5
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   4   2 -18 2851.39 375.733  31
   4   2 -16 4383.95 492.031  31
   4   2 -16 4220.88 535.582  22
   4   2 -16 4293.07 506.848  26
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   7   1  10 149087. 5822.33  21
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   7  -1  20 29641.6 1364.05  27
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   7   2 -15 142.130 155.100   4
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   7   2 -13 735.696 219.952  26
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   7   2 -11 12581.1 960.889   4
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   7   2  -9 2141.42 319.949  32
   7   2  -9 2252.50 330.611  30
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   7   2  -9 2500.36 373.276  26
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   7   2  -7 7542.14 673.845   2
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   7   2  -7 8472.18 705.395   4
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   7   2  -7 8951.39 676.088  26
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   7   2  -5 28979.7 1483.39   4
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   7   2  -5 27804.4 1385.04  26
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   7  -2  -5 30024.3 1437.51  21
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   7   2  -1 72123.7 2876.45  21
   7  -2  -1 69587.3 2842.36  21
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   7   3 -12 5006.03 554.165   4
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   7   3 -10 2296.88 385.134   4
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   7   3  -8 3520.19 512.908  14
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   7   3  -6 4067.82 518.092   4
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   7   3  -4 202.972 148.654   4
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   7   3  -4 180.931 187.337   2
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   7   3   2 58380.1 2675.28  30
   7   3   2 59377.7 2661.00  32
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   7   3   2 54747.3 2707.60   2
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   7   3   4 5629.86 623.027  32
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   7   3   4 4706.99 624.374   2
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   7   3   6 661.175 247.095   2
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   7   3   6 229.916 150.864  32
   7   3   6 563.740 194.757  30
   7   3   6 178.235 150.984  14
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   7   3   8 3003.01 443.260   3
   7   3   8 2708.41 398.898   2
   7   3   8 2995.89 395.981  32
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   7   3  10 590.049 208.426   3
   7   3  10 634.162 226.428  23
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   7   3  12 1333.50 307.830   3
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   7   3  14-42.7254 116.978   3
   7   3  14 37.3593 109.349  23
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   7   3  16 1559.10 236.221  23
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   7   3  16 1586.02 260.325   3
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   7   3  18 3061.48 257.292   3
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   7   4 -13 40419.1 910.115  12
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   7   4 -11 3287.10 367.840  12
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   7   4  -9 32774.1 1574.54   2
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  -7   4   9 32755.2 1472.44   9
  -7   4   7 39099.6 1859.60   6
   7   4  -7 37297.9 1686.05  13
   7   4  -7 38636.2 1871.71   2
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  -7   4   7 35939.5 1726.63   9
  -7   4   5 747.820 223.947   9
   7   4  -5 817.182 252.951   2
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  -7   4   3 13271.9 1064.25   8
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   7   4  -3 16756.2 1190.86  32
   7   4  -3 16412.1 1327.88  14
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   7   4  -3 15991.5 1217.83   2
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   7   4  -1 20879.6 1639.60  14
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   7   4  -1 20273.9 1512.42   2
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   7   4   1 18777.6 1373.82  32
   7   4   1 16831.9 1463.84  14
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   7   4   1 15731.4 1333.38   2
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   7   4   3 9053.62 895.570   2
   7   4   3 9953.76 806.840  23
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   7   4   5 7655.83 750.988   2
   7   4   5 9461.18 685.212   3
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   7   4   5 9770.87 780.184  23
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   7   4   7 7994.24 658.488   2
   7   4   7 7430.52 619.634   3
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   7   4   7 8186.78 690.666  23
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  -7   4  -9 98081.9 1771.52   5
   7   4   9 93431.3 2011.07  23
   7   4  11 6880.28 559.660   3
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   7   4  11 6511.76 556.837  23
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   7   4  13 73.3467 71.7304   3
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   7   4  15 5100.74 333.619   3
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   7   5 -10 8094.64 468.537  12
   7   5 -10 8106.77 463.930   5
   7   5  -8 19370.0 890.434   2
   7   5  -8 20464.4 1000.35  12
   7   5  -8 18733.6 873.665  11
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   7   5  -6 27.3582 84.9320   2
   7   5  -6 153.008 94.9185  13
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   7   5  -6 163.524 139.540  12
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   7   5  -4 1849.87 305.520   2
   7   5  -4 2462.31 281.739  13
   7   5  -4 1953.65 332.004  12
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   7   5  -2 31631.4 1458.32  13
   7   5  -2 32094.4 1676.19   2
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   7   5  -2 28361.6 1577.40  12
  -7   5   2 31737.5 1552.44   9
  -7   5   0 380.171 139.499   6
   7   5   0 618.293 204.462  12
   7   5   2 138.901 158.987   2
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   7   5   2 370.602 139.770  12
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   7   5   4 39328.7 1712.53   2
  -7   5  -4 34311.9 1597.36   6
  -7   5  -4 35378.9 1550.93   9
   7   5   6 9332.54 580.730   2
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   7   5   6 9400.66 578.134  11
  -7   5  -6 10763.0 557.114   9
   7   5   8 4529.35 342.501  13
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   8   0 -18 17137.1 939.474  26
   8   0 -16 153.040 131.349   4
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   8   0 -16 100.999 92.2278  26
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   8   0 -14 41444.3 2012.18   4
  -8   0  14 46167.0 2185.58  28
   8   0 -14 42365.0 1905.54  26
  -8   0  12 44015.1 2219.61  17
   8   0 -12 41385.7 2068.17   4
  -8   0  12 40839.9 2157.01   6
  -8   0  12 48099.5 2227.73  28
   8   0 -12 47179.3 1981.96  26
  -8   0  10 43731.3 2104.29  17
  -8   0  10 41196.9 2048.86   6
  -8   0   8 37638.1 1904.87  17
  -8   0   8 35309.9 1823.86   6
  -8   0   8 43075.1 1977.28  28
  -8   0   8 43582.5 1767.92  33
  -8   0   6 40598.4 2014.34  17
  -8   0   6 47951.3 2076.77  28
  -8   0   4 92501.0 3767.80  17
  -8   0   4 97977.3 3756.98  28
   8   0  -4 95310.1 3807.68  21
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   8   0  -2 71787.7 2970.30  21
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   8   0   0 37101.8 1759.28  21
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   8   0   2 30517.4 1504.11  21
   8   0   4 57305.5 2540.91  21
  -8   0  -6 66890.4 2590.77  33
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   8   0   6 62272.1 2865.09  21
   8   0   8 1778.63 364.458  21
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   8   0  10 4167.41 619.653  21
  -8   0 -12 5852.90 620.749  29
   8   0  12 6329.04 764.361  21
  -8   0 -14 121587. 4751.78  29
  -8   0 -14 125684. 4834.68  25
  -8   0 -16 95642.5 4012.43  25
  -8   0 -16 116181. 4338.53  22
  -8   0 -18 2927.95 338.612  25
  -8   0 -18 3187.41 359.667  22
  -8   1  21 7293.51 510.365   7
  -8   1  19 4497.51 536.809   7
  -8  -1  19 5023.27 461.659  28
   8   1 -19 3763.92 363.281  26
   8   1 -17 1900.25 299.645   4
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  -8   1  17 2020.54 425.917   7
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  -8   1  17 1743.57 315.615  28
   8   1 -17 1653.84 276.490  26
   8   1 -15 11955.2 869.298   4
  -8   1  15 11529.7 933.657  28
   8   1 -15 12350.3 844.908  26
  -8   1  15 10248.9 816.319  24
  -8  -1  13 21706.3 1402.26  17
   8   1 -13 25520.3 1435.23   4
  -8   1  13 20859.7 1419.83   6
  -8   1  13 23471.4 1471.44  28
   8   1 -13 27432.7 1386.14  26
  -8   1  13 25452.7 1409.81  24
  -8  -1  11 6965.68 697.687  17
   8   1 -11 7245.11 703.131   4
  -8   1  11 7026.92 713.332   6
  -8   1  11 8015.96 766.269  28
   8   1 -11 8350.08 669.778  26
  -8   1  11 8317.39 712.304  24
  -8  -1   9 315.492 140.461  17
  -8   1   9 430.438 208.693  28
   8   1  -9 376.289 137.654  26
  -8   1   9 285.579 156.241   6
  -8   1   9 550.827 191.520  24
  -8  -1   7 7455.09 636.377  17
  -8   1   7 6859.49 588.290  33
  -8   1   7 7258.42 643.056   6
   8   1  -7 7219.20 547.772  26
  -8  -1   5 148.080 108.410  17
  -8   1   5 113.821 117.836  33
  -8   1   5 96.8157 132.580  28
   8  -1  -5 83.9315 114.950  21
   8   1  -5 83.0675 105.337  21
  -8   1   3 12595.7 884.784  33
  -8   1   3 14468.0 869.038  29
  -8  -1   3 13752.9 826.085  28
  -8   1   3 13395.2 959.728  28
   8  -1  -3 13251.5 887.627  21
   8   1  -3 12055.6 858.869  21
  -8   1   1 36148.5 1719.43  29
  -8  -1   1 33101.6 1538.02  28
  -8   1   1 36378.2 1810.19  28
   8  -1  -1 34270.8 1660.60  21
   8   1  -1 34462.0 1673.98  21
  -8   1  -1 77592.3 3025.97  33
  -8   1  -1 78742.5 3084.45  29
  -8   1  -1 66862.8 3060.76  28
   8   1   1 67743.3 2967.81  21
   8  -1   1 71567.3 2983.90  21
  -8   1  -3 3171.31 395.305  33
  -8   1  -3 3883.44 465.174  29
  -8   1  -3 3553.04 381.252  25
   8   1   3 3025.63 412.964  21
   8  -1   3 3693.25 449.042  21
   8   1   5 1043.14 263.136  21
   8  -1   5 1447.15 304.700  21
  -8   1  -5 1172.60 245.807  33
  -8   1  -5 1523.41 271.443  25
  -8   1  -5 1321.76 242.562   5
   8   1   7 1485.51 323.593  21
   8  -1   7 1572.76 350.572  21
  -8   1  -7 1724.88 333.865  29
  -8   1  -7 1332.56 271.704  25
  -8   1  -7 1415.54 249.162  10
  -8   1  -7 1253.62 237.320  33
  -8  -1  -9 172282. 6470.04  29
  -8   1  -9 170699. 6646.52  29
  -8   1  -9 176818. 6518.55  25
  -8   1  -9 171296. 6467.85   5
   8   1   9 180848. 6784.37  21
   8  -1   9 183300. 6780.91  21
  -8  -1 -11 5592.61 562.568  29
  -8   1 -11 5030.71 614.067  29
  -8   1 -11 5809.86 594.580  25
  -8   1 -11 4828.49 525.666   5
   8   1  11 4694.47 663.725  21
   8  -1  11 4743.14 663.411  21
  -8  -1 -13 43295.6 2042.06  29
  -8   1 -13 44368.1 2190.80  29
  -8   1 -13 44285.4 2071.88   5
   8   1  13 47174.4 2087.18  23
  -8   1 -15 3682.31 442.965  29
  -8  -1 -15 4860.72 490.015  25
  -8   1 -15 3637.71 466.451  25
  -8   1 -15 3749.13 573.319  22
   8   1  17 4268.13 432.364  27
  -8  -1 -17 3428.46 384.346  25
  -8   1 -17 3422.24 402.349  25
  -8   1 -17 3706.93 467.982  22
  -8   1 -19 5816.38 428.344  25
   8   1  19 5151.92 432.610   3
  -8   2  20 1329.28 150.537  15
  -8   2  20 1468.64 229.040   7
  -8   2  18 2020.23 278.692  15
   8   2 -18 2521.43 293.311  26
   8   2 -16 27121.1 1335.88  26
  -8   2  16 23388.9 1305.02  24
   8   2 -14 242.969 142.357   4
  -8   2  14 384.408 179.804  28
  -8   2  14-56.3550 165.055   6
   8   2 -14 377.889 168.386  26
  -8   2  14 87.0451 110.484  24
  -8   2  12 995.827 281.039  17
   8   2 -12 1366.63 310.633   4
  -8   2  12 1804.48 395.676  28
   8   2 -12 1255.71 273.945  26
  -8   2  10 19206.9 1155.89  20
  -8   2  10 19866.6 1325.80  17
  -8   2  10 21866.7 1213.23  34
   8   2 -10 21592.2 1152.78  32
  -8   2  10 22859.9 1565.38  28
   8   2 -10 21097.9 1230.92  26
  -8   2  10 19689.6 1224.05  24
  -8   2   8 1394.59 295.934  20
  -8   2   8 1473.26 326.832  17
  -8   2   8 1310.69 365.577  28
   8   2  -8 1902.09 357.586   4
   8   2  -8 2021.01 319.798  26
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   8   2  -8 1498.12 303.718   2
   8  -2  -8 1718.83 309.823  21
   8   2  -8 1745.85 335.751  21
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   8   2  -6 1547.62 327.125   2
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   8   2  -6 1993.14 348.681   4
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  -8   2   6 1402.01 349.640  28
   8   2  -6 1681.56 268.859  26
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  -8   2   6 1809.33 314.472  10
   8  -2  -6 1808.73 301.917  21
   8   2  -6 1983.81 332.373  21
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  -8   2   4 124.075 192.592  28
   8   2  -4 30.2625 62.6321  26
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  -8   2   4 98.9999 90.3492  24
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   8  -2  -4-37.6321 103.031  21
   8   2  -4-39.8886 92.2986  21
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  -8   2   2 35392.0 1714.32   6
  -8   2   2 32354.5 1781.87  10
   8   2  -2 32807.2 1627.46  21
   8  -2  -2 32968.3 1606.88  21
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  -8   2   0 89108.1 3540.06   6
   8   2   0 83705.5 3464.18  21
   8  -2   0 83818.2 3432.46  21
   8  -2   2 1656.00 292.793  21
  -8   2  -2 2100.70 367.982   1
  -8   2  -2 2332.78 440.908  29
  -8   2  -2 2839.59 383.269   6
  -8   2  -2 1761.98 336.059  10
   8   2   2 2181.46 341.427  21
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  -8   2  -4 3622.86 405.921   5
  -8   2  -4 3749.40 454.746   1
  -8   2  -4 3930.48 469.628  10
   8   2   4 3511.99 446.214  21
   8  -2   4 3643.71 442.044  21
  -8   2  -6 51150.7 2394.55  20
   8   2   6 52692.1 2457.06   2
  -8   2  -6 54857.1 2342.95   1
  -8   2  -6 55633.8 2480.59  25
  -8   2  -6 53742.0 2322.34   5
  -8   2  -6 55868.5 2350.51  10
   8   2   6 51095.0 2327.71   3
   8   2   6 52713.1 2445.77  21
   8  -2   6 52198.0 2402.34  21
  -8   2  -8 29830.1 1558.63  20
  -8   2  -8 29766.5 1486.58   1
  -8   2  -8 31542.9 1601.36  34
   8   2   8 28770.3 1508.35  32
  -8   2  -8 28980.9 1724.81  29
  -8   2  -8 34199.7 1758.97  25
  -8   2  -8 33013.3 1601.59   5
  -8   2  -8 31327.1 1506.38  10
   8   2   8 29573.2 1604.41   3
   8   2   8 30162.6 1591.87   2
   8   2   8 30280.6 1691.07  21
   8  -2   8 31662.8 1695.96  21
   8   2  10 3744.04 523.321  21
   8   2  10 3869.60 537.078  18
   8   2  10 3074.41 458.645   3
  -8   2 -10 3340.37 499.872  29
  -8   2 -10 4390.31 546.123  25
   8   2  12 154.188 159.681   3
  -8   2 -12 111.154 141.017  29
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   8   2  12 188.180 168.761  23
  -8   2 -12 214.667 234.241  22
  -8   2 -12 522.830 190.821   5
   8   2  14 375.658 168.415   3
   8   2  14 79.6098 101.042  23
  -8   2 -14 177.541 127.402   5
  -8  -2 -16 14744.8 841.459  25
   8   2  16 13373.7 895.523   3
   8   2  16 13959.3 808.405  23
  -8   2 -16 14829.4 995.977  22
   8   2  18 7128.45 502.318   3
  -8   2 -18 6590.40 491.845  22
  -8   3  17 22748.6 888.216   7
   8   3 -17 24792.8 744.612  26
   8   3 -17 24747.5 682.862   5
  -8   3  15 3341.93 437.170   7
   8   3 -15 2592.95 317.762  26
  -8   3  15 2766.70 333.746  24
  -8   3  13 3801.91 514.807   7
  -8   3  13 2781.10 343.803  15
  -8   3  13 4014.39 482.629   6
   8   3 -13 3158.23 388.531  26
  -8   3  13 3652.49 421.221  24
  -8   3  11 43716.2 1996.87  15
   8   3 -11 48928.4 2228.53   4
  -8   3  11 46404.5 2337.01   7
  -8   3  11 45212.8 2200.44   6
   8   3 -11 46385.1 2127.34  26
  -8   3  11 47212.2 2129.19  24
   8   3  -9 20432.5 1167.14  32
   8   3  -9 19053.9 1240.44   4
  -8   3   9 19963.0 1208.13  34
  -8   3   9 22825.1 1349.71   6
   8   3  -9 21889.6 1238.24  26
   8   3  -9 18864.3 1194.56   2
  -8   3   9 20677.0 1183.94  24
  -8   3   7 312.191 178.657  20
  -8   3   7 127.505 124.512   8
  -8   3   7 103.904 131.793  19
   8   3  -7 103.170 160.232   4
  -8   3   7 212.740 174.122  34
   8   3  -7 274.281 163.955  32
   8   3  -7 282.965 138.137  30
   8   3  -7 60.1154 152.471  14
   8   3  -7 170.373 132.335  26
  -8   3   7 103.055 150.910   6
   8   3  -7 51.9385 142.300   2
  -8   3   7 224.135 128.319  24
  -8   3   7 127.432 145.883  10
  -8   3   5 26337.8 1615.87  20
  -8   3   5 27315.8 1631.95  19
   8   3  -5 27533.3 1571.86   4
  -8   3   5 26968.8 1650.75  34
   8   3  -5 27735.1 1556.20  32
   8   3  -5 28264.6 1577.49  30
  -8   3   5 29178.1 1562.79   6
  -8   3   5 23043.6 1284.00  24
  -8   3   5 26957.8 1521.60  10
   8   3  -5 25611.7 1590.94   2
  -8   3   3 27449.8 1775.07  20
  -8   3   3 28759.7 1786.73  19
   8   3  -3 25691.4 1575.51   4
  -8   3   3 26916.9 1772.53  34
   8   3  -3 31354.5 1774.63  32
   8   3  -3 30638.8 1770.85  30
  -8   3   3 30449.3 1712.63  10
   8   3  -3 29845.8 1827.51   2
  -8   3   1 47325.4 2406.25   1
  -8   3   1 51119.0 2457.21  10
   8   3  -1 51809.2 2704.19   2
  -8   3  -1 1369.29 363.133  20
  -8   3  -1 667.276 269.965  19
  -8   3  -1 1131.01 337.234  34
   8   3   1 932.373 333.956  32
   8   3   1 1417.95 380.128  30
  -8   3  -1 1264.76 327.926   1
  -8   3  -1 1159.35 273.960   6
   8   3   1 1062.67 370.560   2
  -8   3  -1 1306.17 329.275  10
  -8   3  -3 59.8254 138.457  20
  -8   3  -3 58.3438 159.760  19
  -8   3  -3 123.598 143.023  34
   8   3   3 185.903 202.799  32
   8   3   3 193.394 200.145  30
  -8   3  -3-70.1781 162.409  29
  -8   3  -3 139.609 127.439   6
   8   3   3 69.7229 228.175   2
  -8   3  -3 49.7946 126.247  10
  -8   3  -5 145066. 5589.00  20
  -8   3  -5 139184. 5549.16  19
  -8   3  -5 141129. 5588.44  34
   8   3   5 143109. 5561.96  32
   8   3   5 144922. 5589.66  30
  -8   3  -5 129015. 5737.28  29
  -8   3  -5 144931. 5512.20   6
  -8   3  -5 148779. 5326.95   5
  -8   3  -5 148738. 5475.82  10
   8   3   5 144049. 5647.44   2
  -8   3  -7 21538.1 1233.83   8
  -8   3  -7 23636.9 1361.24  34
   8   3   7 22650.1 1284.89  32
   8   3   7 20386.2 1379.60  14
   8   3   7 23372.7 1295.75   3
   8   3   7 22854.8 1327.26   2
  -8   3  -7 23757.4 1249.21   5
  -8   3  -7 22652.1 1247.17  10
  -8   3  -9 192.658 106.773   9
   8   3   9 309.075 158.417   3
   8   3   9 190.012 163.170  23
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  -8   3  -9 114.139 118.300   5
   8   3  11 10466.6 814.221   3
  -8   3 -11 11099.1 764.752   5
   8   3  11 10530.7 823.815  23
   8   3  13 10750.5 773.728   3
  -8   3 -13 9511.39 671.213   5
   8   3  13 10589.3 760.464  23
  -8   3 -15 27940.7 1273.14   6
   8   3  15 27718.5 1340.91   3
   8   3  15 28983.9 1322.10  23
  -8   3 -15 30666.7 1407.41  22
   8   3  17 273.628 85.1987   3
  -8   4  12 366.439 136.048   6
   8   4 -12 411.603 125.488  12
  -8   4  10 5913.76 523.195   6
   8   4 -10 5606.15 504.251  12
   8   4  -8 2385.46 343.994   2
  -8   4   8 2730.12 321.655   9
  -8   4   6 15164.9 974.272   6
   8   4  -6 12809.0 949.528   2
  -8   4   6 13609.8 893.936   9
   8   4  -4 4771.97 565.753  32
  -8   4   4 4502.81 503.140   6
   8   4  -4 3404.94 523.138   2
  -8   4   4 4011.27 507.452   9
  -8   4   2 2977.54 472.031   9
  -8   4   2 3466.80 451.844   6
   8   4  -2 3875.44 613.640   2
  -8   4   0 2853.42 539.556  34
   8   4   0 3674.72 589.516  32
  -8   4   0 4840.09 533.354   6
  -8   4  -2 94.0312 161.451   9
  -8   4  -2 319.514 229.135  34
   8   4   2 64.0445 175.427  32
   8   4   2 277.468 203.100   2
  -8   4  -2 183.305 134.235   6
   8   4   4 5118.73 544.860  23
  -8   4  -4 4526.30 480.523   9
   8   4   6 1383.20 279.944   2
   8   4   6 1145.87 265.159  23
  -8   4  -6 1681.41 271.654   9
   8   4   8 27.4538 40.5260   2
   8   4   8 18148.5 739.820   3
   8   4   8 19397.4 902.055  23
  -8   4  -8 1113.96 190.527   9
   8   4  10 16079.4 874.051   3
  -8   4 -10 17851.5 993.979   6
   8   4  10 18522.4 997.719  23
   8   4  12 2362.46 250.801   3
  -8   4 -12 2552.54 286.939   6
  -8   4 -14 377.990 86.6203   6
   8   5  -9 3228.02 263.123  12
   8   5  -7 26979.3 705.558   2
   8   5  -7 26668.8 827.275  12
  -8   5   7 25756.5 601.848   9
   8   5  -5 13728.1 646.492   2
   8   5  -5 14474.7 534.718  13
  -8   5   5 14039.2 580.522   9
   8   5  -3 4266.16 456.195   2
  -8   5   3 4715.52 393.801   6
   8   5  -3 4826.44 396.508  13
   8   5  -3 4923.91 488.192  12
  -8   5   3 5142.52 461.913   9
   8   5  -1 3915.11 479.286   2
  -8   5   1 4665.72 401.783   6
  -8   5   1 3923.01 436.761   9
   8   5   1 3720.94 442.199   2
  -8   5  -1 3523.46 348.249   6
   8   5   1 2668.08 309.734  12
   8   5   3 544.471 179.363   2
  -8   5  -3 677.842 159.024   6
  -8   5  -3 439.934 128.030   9
   8   5   5 227.149 93.3412   2
  -8   5  -5 112.441 84.1232   6
  -8   5  -5 217.584 86.8197   9
  -8   5  -7 8903.35 521.187   6
  -8   5  -9 1181.13 137.901   6
  -9   0  19-36.2349 118.578   7
  -9   0  19-29.1065 85.1978  28
   9   0 -17-57.7178 103.467   4
  -9   0  17-44.1636 91.4206  28
   9   0 -15 41.0264 104.055   4
  -9   0  15 317.962 181.914  28
  -9   0  13 58.6164 105.078  17
   9   0 -13 46.3132 126.813   4
  -9   0  13 55.4020 114.676  28
  -9   0  11 56.2616 116.572  17
  -9   0  11 577.763 224.169   6
  -9   0   9 51.5621 92.4173  17
  -9   0   9-33.4881 109.585  33
  -9   0   9 52.1048 142.655  28
  -9   0   9 139.650 136.247   6
  -9   0   7-47.9131 85.8780  17
  -9   0   7-33.1169 102.810  33
  -9   0   7 48.7072 100.807  28
  -9   0   7 77.9882 98.8417   6
  -9   0   5-91.6680 149.999  17
  -9   0   5-45.6173 115.646  28
   9   0  -5 48.8476 133.752  21
  -9   0   3 43.7875 119.920  28
   9   0  -3 142.951 130.493  21
  -9   0   1 125.508 122.453  28
   9   0  -1-46.4050 107.381  21
  -9   0  -1 41.5651 96.1780  28
   9   0   1-47.0210 128.737  21
   9   0   3 98.9623 135.512  21
   9   0   5 53.9347 136.712  21
  -9   0  -5 32.1134 93.9924  33
  -9   0  -5-43.8018 111.027  29
   9   0   7-118.210 161.834  21
  -9   0  -7-65.9154 107.870  33
  -9   0  -7 48.3902 132.502  29
   9   0   9 66.1310 167.626  21
  -9   0  -9-52.0489 131.932  29
   9   0  11-72.0937 182.746  21
  -9   0 -11 52.2742 132.510  29
  -9   0 -11 135.230 139.945  25
  -9   0 -13 137.844 125.883  29
  -9   0 -15-39.4422 81.6437  25
  -9   0 -15-55.7516 152.647  22
  -9   0 -17-58.3821 85.4566  25
  -9   0 -17-33.1370 76.6957  22
   9   0  19 60.6119 62.7542   3
  -9   1  20 1786.21 247.907   7
  -9   1  20-12.8201 13.2689  15
  -9   1  18 929.597 265.181   7
  -9  -1  18 1027.81 218.212  28
   9   1 -18 1017.81 167.552  26
   9   1 -16 8430.96 665.383   4
  -9  -1  16 8965.97 728.286  28
  -9   1  16 6944.41 685.985  28
   9   1 -16 8368.40 603.453  26
   9   1 -14 15971.1 1061.46   4
  -9   1  14 14034.2 1097.04   6
  -9   1  14 15376.9 1150.81  28
  -9   1  12 14885.9 1124.17  17
  -9  -1  12 14861.4 1066.90  17
   9   1 -12 14442.1 1045.82   4
  -9   1  12 13659.7 1060.95   6
  -9   1  12 15479.4 1161.55  28
   9   1 -12 14923.7 933.952  26
  -9  -1  10 22845.6 1441.94  17
   9   1 -10 27129.5 1526.64   4
  -9   1  10 25490.9 1502.58   6
  -9   1  10 24943.0 1584.49  28
  -9  -1  10 29001.6 1294.56  33
  -9  -1   8 4458.33 514.616  17
  -9   1   8 5121.16 513.015  33
  -9   1   8 4477.98 534.153   6
  -9   1   8 4815.15 484.949  10
  -9   1   6 29348.8 1589.35   6
  -9   1   6 29233.1 1565.43  33
  -9  -1   6 31937.3 1606.20  28
  -9   1   6 30845.0 1760.61  28
   9  -1  -6 33573.5 1705.79  21
   9   1  -6 32332.2 1677.43  21
  -9   1   4 146233. 5412.47  33
  -9   1   4 144446. 5243.04  29
  -9   1   4 144171. 5342.98   6
  -9  -1   4 138838. 5280.50  28
  -9   1   4 132136. 5513.94  28
   9  -1  -4 140727. 5415.47  21
   9   1  -4 139720. 5407.62  21
  -9   1   2 41.3636 104.847  29
  -9  -1   2 69.8813 88.5664  28
  -9   1   2 393.298 201.408  28
  -9   1   2 37.7304 78.0880   6
   9  -1  -2-89.9077 174.058  21
   9   1  -2-91.3495 170.416  21
  -9   1   0 18076.9 1122.46  33
  -9   1   0 18804.5 1144.95  29
  -9   1   0 14247.1 1105.50  28
  -9   1   0 16775.4 1005.81   6
   9   1   0 17300.1 1108.91  21
   9  -1   0 17696.8 1107.19  21
  -9   1  -2 27621.0 1476.78  33
  -9   1  -2 28145.7 1546.12  29
  -9   1  -2 27359.2 1387.64   6
   9   1   2 25871.5 1492.16  21
   9  -1   2 28855.1 1535.01  21
  -9   1  -4 5905.21 569.661  33
  -9   1  -4 6745.68 669.062  29
  -9   1  -4 5720.23 526.935   6
  -9   1  -4 6581.93 559.980  25
   9   1   4 6215.92 648.396  21
   9  -1   4 7765.57 712.748  21
  -9   1  -6 33740.5 1680.53   6
  -9   1  -6 35451.8 1745.40  33
   9   1   6 36858.5 1969.41  21
   9  -1   6 38042.5 1965.79  21
   9   1   8 2035.95 410.772  21
   9  -1   8 2202.82 426.742  21
  -9   1  -8 2399.35 333.731   1
  -9   1  -8 1919.69 390.493  29
  -9   1  -8 2660.59 398.097  25
  -9   1  -8 2318.95 326.448  10
  -9  -1 -10 5397.80 577.927  29
  -9   1 -10 5957.62 662.713  29
  -9   1 -10 5606.27 592.952  25
   9   1  10 6893.39 766.179  21
   9  -1  10 4566.93 637.396  21
  -9  -1 -12 42708.2 1976.83  29
  -9   1 -12 37440.2 2023.91  29
  -9   1 -12 42127.9 2011.98  25
   9   1  12 40871.6 1926.61  23
  -9   1 -14 1042.45 249.312  29
  -9  -1 -14 1129.57 249.546  25
  -9   1 -14 1629.14 368.898  22
  -9  -1 -16 6997.25 556.336  25
  -9   1 -16 7215.30 597.915  25
  -9   1 -16 8196.01 717.438  22
  -9   1 -18 7352.02 505.165  25
   9   1  18 7781.51 532.067   3
  -9   2  17 21.5406 31.5889  15
   9   2 -17 20476.4 718.712  26
   9   2 -15 26785.6 1440.16   4
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 -13   4   1 29368.1 1071.27   9
  13   4   1 24325.7 977.955   2
 -13   4  -1 23275.3 924.048   9
  14   0 -12 880.177 177.709   4
 -14   0  12 571.613 162.710  28
  14   0 -10 17129.1 954.932   4
 -14   0  10 14868.2 990.833  28
 -14   0   8 5560.73 442.301   1
 -14   0   8 4914.81 545.837  28
 -14   0   8 5105.10 424.210  10
 -14   0   6 6925.60 588.564  33
 -14   0   6 7240.51 677.829  28
 -14   0   6 8648.10 616.491  10
 -14   0   4 18008.8 1076.61  33
 -14   0   2 1961.31 299.367  29
 -14   0   0 15710.7 1025.35  33
 -14   0   0 17474.2 1050.02  29
 -14   0  -2 4552.52 493.596  33
 -14   0  -2 5687.39 561.635  29
 -14   0  -4 34717.0 1625.91  29
 -14   0  -4 33277.4 1481.86  10
 -14   0  -6 35101.2 1536.36   1
 -14   0  -6 36847.5 1549.35  10
 -14   0  -8 4518.88 443.053  29
  14   1 -13 10710.4 573.094   4
  14   1 -11 22857.3 1100.09   4
  14  -1 -11 21806.1 1024.84   4
 -14   1   9 38864.3 1633.14   1
 -14  -1   9 44825.3 1664.46   1
 -14  -1   9 41098.2 1876.25  28
 -14   1   9 39932.8 1635.39  10
 -14  -1   9 43087.0 1657.04  10
  14   1  -9 41818.4 1743.64   2
 -14   1   7 1962.57 299.664  20
  14   1  -7 1726.48 299.091   2
 -14   1   7 1433.80 245.892   1
 -14  -1   7 1715.93 250.063  33
  14   1  -7 2537.47 352.496   4
 -14  -1   7 1667.14 281.828  28
 -14   1   7 1811.84 257.721  10
 -14  -1   5 130.554 112.036  33
 -14   1   5 33.4965 104.007  10
 -14   1   5 33.5921 91.9921   1
 -14   1   3 476.737 165.921   1
 -14  -1   3 637.853 190.982  33
 -14  -1   3 220.483 122.641  29
 -14   1   3 438.645 169.659  10
 -14   1   1 44022.7 1760.92   1
 -14  -1   1 41357.8 1714.23  33
 -14  -1   1 44785.4 1746.27  29
 -14   1   1 40044.6 1717.71  10
 -14   1  -1 8172.22 647.227   1
 -14  -1  -1 7997.31 657.821  29
 -14   1  -1 8911.84 677.643  29
 -14   1  -1 9501.73 695.839  10
 -14  -1  -3 15393.8 947.871  33
 -14  -1  -3 17881.7 1049.88  29
 -14   1  -3 18368.7 1080.76  29
 -14   1  -3 18308.4 1017.90  10
 -14   1  -3 19071.5 1034.06   1
 -14   1  -5 31.9075 93.4085  20
 -14   1  -5 26.6037 87.0770   1
 -14  -1  -5 52.0716 89.3766  33
 -14   1  -5 38.1240 88.2353  29
 -14   1  -5 132.745 91.1374  10
  14   1   5 109.826 131.244   2
 -14  -1  -7 4597.96 414.506  29
 -14   1  -7 4652.56 434.690  29
 -14  -1  -7-15.9896 23.4006   1
 -14   1  -7 16.0224 16.5812   1
 -14   1  -7-16.0666 23.5133  10
  14   1   7-21.5419 22.2926   2
 -14  -1  -7-16.0582 23.5010  10
 -14  -1  -9 24.6611 72.1807  29
 -14   1  -9-26.4321 72.3675  29
  14   2 -10 32592.2 1374.53   4
  14   2  -8 7088.06 491.466   4
  14   2  -8 6672.25 458.792   2
 -14   2   8 5963.36 384.534  10
 -14   2   6 2311.63 302.496  20
 -14   2   6 2020.74 286.260  34
 -14  -2   6 2164.01 256.158  33
  14   2  -6 2100.23 270.113   4
  14   2  -6 2024.41 280.466  32
 -14   2   6 1648.60 232.328   6
  14   2  -6 1920.36 298.070   2
 -14   2   6 1846.93 247.470  10
 -14   2   4 4505.37 463.738  20
  14   2  -4 4170.47 387.757   4
 -14   2   4 3878.00 392.439   1
 -14   2   4 4565.45 474.759  34
 -14  -2   4 3775.45 373.421  33
  14   2  -4 4156.86 441.518  32
 -14   2   4 3699.89 349.971   6
 -14  -2   4 4906.64 401.411  29
 -14   2   4 4430.59 416.797  10
  14   2  -4 4202.12 478.556   2
 -14   2   2 11244.1 635.007   1
 -14   2   2 10099.8 511.568   6
 -14  -2   2 12690.2 650.467  29
 -14   2   2 11602.8 647.666  10
  14   2  -2 11215.1 745.545   2
 -14   2   0 1665.83 290.471  20
 -14   2   0 2392.34 346.197  34
 -14  -2   0 2488.98 299.555  33
  14   2   0 2256.25 337.022  32
 -14   2   0 1584.68 210.565   6
 -14  -2   0 2576.60 318.247  29
 -14   2  -2 8426.74 588.273  20
 -14   2  -2 8575.87 533.975   1
 -14   2  -2 7615.53 570.524  34
 -14  -2  -2 8351.50 493.622  33
  14   2   2 8626.14 598.543  32
 -14  -2  -2 10279.2 606.971  29
 -14   2  -2 9856.89 569.857  10
  14   2   2 8763.26 647.546   2
 -14   2  -4 430.116 137.143  20
 -14   2  -4 655.211 169.744  34
 -14  -2  -4 450.644 128.807  33
  14   2   4 740.655 182.248  32
 -14  -2  -4 684.557 165.305  29
 -14   2  -4 640.678 161.481  29
  14   2   4 358.847 152.022   2
 -14   2  -4 521.834 133.380  10
  14   2   6 18.5037 27.0877   2
 -14   2  -6 14.4542 14.9730  10
 -14   3   7 647.824 104.607   6
 -14   3   5 23386.3 1042.70   6
  14   3  -5 26473.4 1124.30   2
 -14   3   5 26047.4 1039.86   9
 -14   3   3 7786.85 475.177   6
  14   3  -3 10792.4 618.350   2
  14   3  -1 153.944 106.202   2
 -14   3   1-15.1887 56.6705   6
 -14   3  -1 4710.08 317.145   6
  14   3   1 5999.97 449.015   2
  14   3   3 21173.4 934.677   2
 -14   3  -3 19031.3 844.069   9
  15   0 -11 62.1866 64.3845   4
  15   0  -9 23.9850 85.9827   4
  15   0  -7 29.1000 99.8738   4
 -15   0   7 18.7975 55.0183   1
 -15   0   7-18.7965 64.5112  10
 -15   0   5-25.2243 78.3077   1
 -15   0   5 25.1387 78.0419  10
 -15   0   3 290.585 124.638   1
 -15   0   3 548.452 164.107  10
 -15   0   1-32.4263 100.668  33
 -15   0   1-26.0101 26.9264  29
 -15   0   1-30.2087 98.8567   1
 -15   0   1 30.0120 82.1721  10
 -15   0  -1 60.6908 99.3012  29
 -15   0  -1-28.5288 83.5008   1
 -15   0  -1 28.3599 97.3335  10
 -15   0  -3 30.6761 77.7652  29
 -15   0  -3 24.1608 79.0712   1
 -15   0  -3 48.1534 74.7535  10
 -15   0  -5 55.8368 76.4378  29
 -15   0  -5 34.4509 56.3698   1
 -15   0  -5-17.2322 53.4982  10
  15  -1 -10 2264.75 204.786   4
 -15   1   8 4996.48 317.758  10
 -15  -1   8 5218.07 326.527  10
  15   1  -8 5785.30 388.703   2
 -15  -1   8 5021.91 323.975   1
 -15   1   6 232.004 103.374  20
  15   1  -6 159.754 110.267   4
 -15  -1   6 65.0415 74.4930  33
 -15   1   6 267.993 108.832   1
 -15   1   6 40.8934 76.3697  10
  15   1  -6 57.3233 89.0484   2
  15   1  -4 2451.85 348.851   2
 -15   1   4 2063.92 299.379  20
  15   1  -4 2344.35 298.033   4
 -15  -1   4 2305.97 285.302  33
 -15   1   4 2228.78 276.398   1
 -15   1   4 2016.42 263.814  10
  15   1  -2 8769.99 672.732   2
  15   1  -2 8419.35 553.113   4
 -15   1   2 7900.62 540.576   1
 -15   1   2 7380.39 529.213  10
 -15   1   0 5954.56 490.428  20
 -15  -1   0 6276.85 457.031  33
 -15  -1   0 6938.62 478.870  29
 -15   1  -2 4680.42 444.645  20
  15   1   2 4458.98 473.503   2
 -15  -1  -2 5423.79 434.681  33
 -15  -1  -2 4981.63 441.648  29
 -15   1  -2 4792.41 413.734  29
 -15   1  -2 5179.78 423.219   1
 -15   1  -2 5392.15 430.196  10
 -15   1  -4 6404.84 439.076   1
 -15  -1  -4 6187.07 490.449  29
 -15   1  -4 6731.36 499.689  29
 -15   1  -4 6101.47 431.480  10
 -15  -1  -4 7319.49 450.728  10
  15   1   4 6576.86 508.958   2
 -15   1  -6-9.40722 13.7706  10
 -15  -1  -6-9.56773 14.0054  10
  15  -2  -7 4594.35 291.137   4
 -15   2   5 14074.7 692.570  10
  15   2  -5 14345.2 764.257   2
 -15   2   3 27545.3 1192.18  10
  15   2  -3 26321.6 1280.26   2
 -15   2   1 4517.12 409.013  20
 -15   2   1 4893.78 430.211  34
 -15  -2   1 5142.44 394.419  33
  15   2  -1 4852.68 430.630  32
 -15   2   1 5092.21 392.563  10
  15   2   1 139.734 112.048   2
 -15   2  -1 78.5955 64.3736  10
  15   2   3 6491.24 449.115   2
 -15   2  -3 5791.11 379.561  10
  16   0  -8 1003.67 134.279   4
  16   0  -6 8547.61 478.255   2
 -16   0   6 8434.41 420.768   1
 -16   0   6 7553.01 406.341  10
 -16   0   4 23720.7 1052.42   1
 -16   0   4 23541.8 1049.73  10
 -16   0   2 1454.30 190.306   1
 -16   0   2 1149.79 177.518  10
  16   0   2 1288.21 195.071   2
 -16   0  -2 1409.09 169.849   1
 -16   0  -2 1166.53 157.049  10
  16   1  -5 7928.12 427.984   4
 -16   1   5 7241.05 396.392  10
 -16  -1   5 7299.26 397.484  10
  16   1  -5 7530.59 455.889   2
 -16  -1   5 7610.75 401.318   1
 -16   1   3 3477.94 284.746   1
 -16  -1   3 3804.38 291.387   1
 -16   1   3 3147.89 275.613  10
 -16  -1   3 3557.42 284.301  10
  16   1  -3 3535.73 334.297   2
 -16   1   1 1818.69 211.908   1
 -16  -1   1 1798.80 204.447   1
 -16   1   1 1495.17 195.086  10
 -16  -1   1 1844.82 206.216  10
 -16   1  -1 5886.35 388.112   1
 -16  -1  -1 6526.66 397.532   1
 -16   1  -1 6408.54 399.006  10
 -16  -1  -1 6723.11 399.613  10
  16   1   1 6192.38 456.334   2
 -16   1  -3 175.986 58.6429  10
 -16  -1  -3 328.110 69.6268  10
 -16  -1  -3 227.800 65.6194   1
   0   0   0    0.00    0.00   0
TITL Addison-ma011356_auto in I2/a
REM I2/a (#15 in standard setting)
CELL 1.54184  13.133839   5.094188  19.290080  90.0000  93.1654  90.0000
ZERR   18.00   0.000224   0.000077   0.000332   0.0000   0.0017   0.0000
LATT  2
SYMM -x+1/2, y,-z
SFAC C H N O S
UNIT 18.00 18.00 18.00 18.00 18.00
REM  CrysAlisPro recorded range (K): Min=100.0; max=100.1; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              7897
_shelx_res_file
;
TITL addison-ma011356_auto_a.res in I2/a
    2.res
    created by SHELXL-2019/3 at 15:33:01 on 27-Jan-2025
REM Old TITL Addison-ma011356_auto in I2/a
REM SHELXT solution in I2/a: R1 0.580, Rweak 0.201, Alpha 0.037
REM <I/s> 0.429 for 54 systematic absences, Orientation as input
REM Formula found by SHELXT: C16 O2 S
CELL 1.54184 13.1307 5.0945 19.2847 90 93.167 90
ZERR 4 0.0003 0.0001 0.0005 0 0.002 0
LATT 2
SYMM 0.5-X,+Y,-Z
SFAC C H O S
UNIT 64 56 8 4
OMIT 13 3 6
OMIT 14 1 7
OMIT 14 2 6
OMIT 4 6 0
OMIT -7 4 15
OMIT -10 3 15
OMIT 15 1 6
LIST 4
TEMP -173
L.S. 25
acta
conf
bond $h
htab
EQIV $1 -x+1/2, y, -z+1
HTAB C8 O1_$1
omit     2   0   2  !   31371.38      36611.39       2.58       1.000       5.28
omit    -1   1   4  !   27126.08      30424.05       2.30       0.912       3.41
WGHT    0.039100    1.212000
FVAR       5.62102
S1    4    0.250000    0.175777    0.500000    10.50000    0.02172    0.01188 =
         0.01683    0.00000    0.00301    0.00000
O1    3    0.204347    0.542728    0.379787    11.00000    0.01704    0.02134 =
         0.02108    0.00214   -0.00281   -0.00146
C1    1    0.361958    0.765085    0.372525    11.00000    0.01712    0.01367 =
         0.01324   -0.00176    0.00133    0.00161
C2    1    0.464766    0.786599    0.394672    11.00000    0.01873    0.01723 =
         0.01770    0.00216   -0.00049    0.00111
AFIX  43
H2A   2    0.492916    0.669275    0.428895    11.00000   -1.20000
AFIX   0
C3    1    0.526174    0.977830    0.367134    11.00000    0.01668    0.02118 =
         0.02188   -0.00125    0.00108   -0.00045
AFIX  43
H3A   2    0.595891    0.991681    0.382674    11.00000   -1.20000
AFIX   0
C4    1    0.485425    1.148739    0.316832    11.00000    0.02328    0.01680 =
         0.01893   -0.00013    0.00695   -0.00074
AFIX  43
H4A   2    0.527110    1.281084    0.298368    11.00000   -1.20000
AFIX   0
C5    1    0.383758    1.126522    0.293449    11.00000    0.02359    0.01789 =
         0.01607    0.00265    0.00291    0.00457
AFIX  43
H5A   2    0.356418    1.241683    0.258425    11.00000   -1.20000
AFIX   0
C6    1    0.322043    0.936346    0.321169    11.00000    0.01799    0.01651 =
         0.01424   -0.00107    0.00016    0.00319
AFIX  43
H6A   2    0.252497    0.922447    0.305220    11.00000   -1.20000
AFIX   0
C7    1    0.292172    0.566866    0.402085    11.00000    0.01769    0.01373 =
         0.01340   -0.00210    0.00092    0.00220
C8    1    0.336514    0.402365    0.462520    11.00000    0.01635    0.01614 =
         0.01512    0.00112    0.00056    0.00069
AFIX  23
H8C   2    0.363100    0.522934    0.499495    11.00000   -1.20000
H8A   2    0.395163    0.301749    0.446311    11.00000   -1.20000
AFIX   0
HKLF 4
REM  addison-ma011356_auto_a.res in I2/a
REM wR2 = 0.0836, GooF = S = 1.097, Restrained GooF = 1.097 for all data
REM R1 = 0.0312 for 1253 Fo > 4sig(Fo) and 0.0377 for all 1325 data
REM 87 parameters refined using 0 restraints
END
WGHT      0.0392      1.2127
REM Instructions for potential hydrogen bonds
HTAB C8 O1_$1
REM Highest difference peak  0.310,  deepest hole -0.264,  1-sigma level  0.068
Q1    1   0.3752  1.0037  0.2990  11.00000  0.05    0.31
Q2    1   0.3336  0.6320  0.3872  11.00000  0.05    0.26
Q3    1   0.2500  0.0243  0.5000  10.50000  0.05    0.26
Q4    1   0.3414  0.9052  0.3588  11.00000  0.05    0.25
Q5    1   0.4835  0.9406  0.3992  11.00000  0.05    0.24
Q6    1   0.3086  0.4817  0.4278  11.00000  0.05    0.23
Q7    1   0.2475  0.2034  0.4445  11.00000  0.05    0.23
Q8    1   0.1794  0.2492  0.4174  11.00000  0.05    0.21
Q9    1   0.3543  0.2053  0.4104  11.00000  0.05    0.20
Q10   1   0.6407  0.8001  0.3669  11.00000  0.05    0.20
Q11   1   0.5239  0.7823  0.2959  11.00000  0.05    0.20
Q12   1   0.2965  1.2023  0.3575  11.00000  0.05    0.19
Q13   1   0.3479  0.5020  0.4738  11.00000  0.05    0.19
Q14   1   0.1570  0.1675  0.4712  11.00000  0.05    0.19
Q15   1   0.1313  0.5049  0.3106  11.00000  0.05    0.19
Q16   1   0.3635  0.9032  0.4472  11.00000  0.05    0.19
Q17   1   0.6786  0.8981  0.4317  11.00000  0.05    0.19
Q18   1   0.2418  0.8761  0.2651  11.00000  0.05    0.19
Q19   1   0.2052  0.7160  0.3757  11.00000  0.05    0.18
Q20   1   0.5012  1.0616  0.3466  11.00000  0.05    0.18
;
_shelx_res_checksum              31682
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.250000 0.17578(8) 0.500000 0.01674(15) Uani d 1 . .
O O1 0.20435(7) 0.54273(19) 0.37979(5) 0.0200(2) Uani d 1 . .
C C1 0.36196(10) 0.7651(3) 0.37252(6) 0.0147(3) Uani d 1 . .
C C2 0.46477(10) 0.7866(3) 0.39467(7) 0.0179(3) Uani d 1 . .
H H2A 0.492916 0.669275 0.428895 0.022 Uiso calc 1 . .
C C3 0.52617(10) 0.9778(3) 0.36713(7) 0.0199(3) Uani d 1 . .
H H3A 0.595891 0.991681 0.382674 0.024 Uiso calc 1 . .
C C4 0.48543(11) 1.1487(3) 0.31683(7) 0.0195(3) Uani d 1 . .
H H4A 0.527110 1.281084 0.298368 0.023 Uiso calc 1 . .
C C5 0.38376(11) 1.1265(3) 0.29345(7) 0.0191(3) Uani d 1 . .
H H5A 0.356418 1.241683 0.258425 0.023 Uiso calc 1 . .
C C6 0.32204(10) 0.9363(3) 0.32117(6) 0.0163(3) Uani d 1 . .
H H6A 0.252497 0.922447 0.305220 0.020 Uiso calc 1 . .
C C7 0.29217(10) 0.5669(2) 0.40208(6) 0.0149(3) Uani d 1 . .
C C8 0.33651(10) 0.4024(3) 0.46252(7) 0.0159(3) Uani d 1 . .
H H8C 0.363100 0.522934 0.499495 0.019 Uiso calc 1 . .
H H8A 0.395163 0.301749 0.446311 0.019 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 0.0217(3) 0.0119(2) 0.0168(2) 0.000 0.00301(17) 0.000
O1 0.0170(5) 0.0213(5) 0.0211(5) -0.0015(4) -0.0028(4) 0.0021(4)
C1 0.0171(6) 0.0137(6) 0.0132(6) 0.0016(5) 0.0013(5) -0.0018(5)
C2 0.0187(7) 0.0172(6) 0.0177(7) 0.0011(5) -0.0005(5) 0.0022(5)
C3 0.0167(6) 0.0212(7) 0.0219(7) -0.0005(5) 0.0011(5) -0.0013(5)
C4 0.0233(7) 0.0168(6) 0.0189(7) -0.0007(5) 0.0070(5) -0.0001(5)
C5 0.0236(7) 0.0179(6) 0.0161(6) 0.0046(5) 0.0029(5) 0.0026(5)
C6 0.0180(6) 0.0165(6) 0.0142(6) 0.0032(5) 0.0002(5) -0.0011(5)
C7 0.0177(6) 0.0137(6) 0.0134(6) 0.0022(5) 0.0009(5) -0.0021(5)
C8 0.0163(6) 0.0161(6) 0.0151(6) 0.0007(5) 0.0006(5) 0.0011(5)
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
C8 S1 C8 . 2_556 100.17(9) yes
C2 C1 C6 . . 119.01(12) yes
C2 C1 C7 . . 122.52(12) yes
C6 C1 C7 . . 118.46(11) yes
C3 C2 C1 . . 120.64(12) yes
C3 C2 H2A . . 119.7 ?
C1 C2 H2A . . 119.7 ?
C4 C3 C2 . . 119.84(12) yes
C4 C3 H3A . . 120.1 ?
C2 C3 H3A . . 120.1 ?
C3 C4 C5 . . 120.11(13) yes
C3 C4 H4A . . 119.9 ?
C5 C4 H4A . . 119.9 ?
C6 C5 C4 . . 120.15(12) yes
C6 C5 H5A . . 119.9 ?
C4 C5 H5A . . 119.9 ?
C5 C6 C1 . . 120.23(12) ?
C5 C6 H6A . . 119.9 ?
C1 C6 H6A . . 119.9 ?
O1 C7 C1 . . 121.50(11) yes
O1 C7 C8 . . 122.01(12) yes
C1 C7 C8 . . 116.48(11) yes
C7 C8 S1 . . 115.90(9) yes
C7 C8 H8C . . 108.3 ?
S1 C8 H8C . . 108.3 ?
C7 C8 H8A . . 108.3 ?
S1 C8 H8A . . 108.3 ?
H8C C8 H8A . . 107.4 ?
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 C8 . 1.7989(13) yes
S1 C8 2_556 1.7990(13) yes
O1 C7 . 1.2145(16) yes
C1 C2 . 1.3975(18) yes
C1 C6 . 1.3998(18) yes
C1 C7 . 1.4974(18) yes
C2 C3 . 1.3887(19) yes
C2 H2A . 0.9500 ?
C3 C4 . 1.389(2) yes
C3 H3A . 0.9500 ?
C4 C5 . 1.390(2) yes
C4 H4A . 0.9500 ?
C5 C6 . 1.3889(19) yes
C5 H5A . 0.9500 ?
C6 H6A . 0.9500 ?
C7 C8 . 1.5247(17) yes
C8 H8C . 0.9900 ?
C8 H8A . 0.9900 ?
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
C8 H8C O1 2_556 0.99 2.54 3.1981(16) 123.9 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 . . . . 1.1(2) ?
C7 C1 C2 C3 . . . . -178.31(12) ?
C1 C2 C3 C4 . . . . -0.3(2) ?
C2 C3 C4 C5 . . . . -0.8(2) ?
C3 C4 C5 C6 . . . . 1.1(2) ?
C4 C5 C6 C1 . . . . -0.3(2) ?
C2 C1 C6 C5 . . . . -0.78(19) ?
C7 C1 C6 C5 . . . . 178.68(11) ?
C2 C1 C7 O1 . . . . -176.36(12) ?
C6 C1 C7 O1 . . . . 4.20(19) ?
C2 C1 C7 C8 . . . . 5.03(18) ?
C6 C1 C7 C8 . . . . -174.42(11) ?
O1 C7 C8 S1 . . . . -1.35(17) ?
C1 C7 C8 S1 . . . . 177.26(9) ?
C8 S1 C8 C7 2_556 . . . -67.02(9) ?