#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:06:27 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023172.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_2023172
loop_
_publ_author_name
'Risken, Robin'
'Kuzu, Yasin Mehmet'
'Schmidt, Annika'
'Strohmann, Carsten'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 dimeth-yl(phen-yl)phosphine sulfide.
;
_journal_coeditor_code           HB8100
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              755
_journal_page_last               758
_journal_paper_doi               10.1107/S2056989024005668
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C8 H11 P S'
_chemical_formula_moiety         'C8 H11 P S'
_chemical_formula_sum            'C8 H11 P S'
_chemical_formula_weight         170.20
_chemical_name_common
;
Dimethyl(phenyl)phosphine sulfide
;
_chemical_name_systematic
;
Dimethyl(phenyl)phosphanethione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.372(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2805(2)
_cell_length_b                   7.6549(2)
_cell_length_c                   19.3578(8)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      79.23
_cell_measurement_theta_min      4.63
_cell_volume                     918.23(5)
_computing_cell_refinement
;
SAINT V8.38A (Bruker, 2018)
;
_computing_data_collection
;
APEX2 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT V8.38A (Bruker, 2018)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12606
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.716
_diffrn_reflns_theta_min         4.630
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.172
_exptl_absorpt_correction_T_max  0.5871
_exptl_absorpt_correction_T_min  0.4645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.3420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                1745
_reflns_number_total             1886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8100.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023172.cif.'
_cod_database_code               2023172
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.693
_shelx_hkl_file
;
   1   0   0 -0.1897 1.16506  10
   1   0   0 1.02081 2.82080   1
  -1   0   0 -0.4423 1.03946  10
  -1   0   0 3.20535 3.17408   1
   2   0   0 1919.52 50.9220   2
   2   0   0 2056.56 54.0385  10
  -2   0   0 1984.92 68.1835   1
   2   0   0 2038.49 68.1730   1
  -2   0   0 2005.23 53.2795  10
  -3   0   0 -0.5065 1.60138  10
   3   0   0 -0.1846 2.38938   8
   3   0   0 -0.0227 1.27509   2
   3   0   0 9.66614 6.56970   1
   3   0   0 -0.0831 3.24657   4
   3   0   0 2.94795 1.77407   7
  -3   0   0 -2.7238 4.94433   1
   3   0   0 0.96132 1.07251   3
  -4   0   0 256.149 13.2285  10
  -4   0   0 260.222 31.9499   1
   4   0   0 248.174 9.91548   4
   4   0   0 238.182 11.0482   6
   4   0   0 255.367 9.54527   2
   4   0   0 259.873 14.5540   8
   5   0   0 -0.8591 1.25646   2
   5   0   0 -0.5142 2.37553   8
   5   0   0 0.22512 1.90782   4
   6   0   0 763.400 23.3693   4
   6   0   0 752.663 30.6266   8
   0  -1   0 0.31964 0.72576   2
   0  -1   0 0.08839 0.63463   7
   0  -1   0 0.62096 0.43412  10
   0  -1   0 0.87891 2.24096   1
   0  -1   0 -0.0228 0.48117   3
   0   1   0 -0.0380 0.41484   3
   0   1   0 0.25988 0.58827   7
   0   1   0 0.33041 0.42538  10
   0   1   0 1.55126 2.02466   1
  -1  -1   0 368.983 10.5437  10
   1  -1   0 363.671 11.4145  10
   1  -1   0 346.744 9.23980   3
  -1  -1   0 367.195 17.8857   1
   1  -1   0 346.568 9.57203   7
   1   1   0 360.430 11.3681   7
  -1   1   0 372.703 11.3637  10
  -1   1   0 367.373 17.5828   1
   1   1   0 375.899 10.6934  10
   1   1   0 365.688 18.3569   1
  -1   1   0 371.692 17.3611   1
   1   1   0 371.226 10.1453   3
  -2  -1   0 857.397 38.4644   1
   2  -1   0 873.096 23.4328   2
  -2  -1   0 872.856 25.2095  10
   2  -1   0 866.215 26.6992  10
   2   1   0 908.164 26.0118  10
   2   1   0 918.139 40.0290   1
  -2   1   0 886.695 39.1631   1
  -2   1   0 869.051 26.0090  10
  -2   1   0 898.157 38.8963   1
  -3  -1   0 571.164 36.3523   1
   3  -1   0 532.890 17.2152   4
   3  -1   0 576.326 15.7715   3
   3  -1   0 591.060 17.5574   7
   3  -1   0 614.176 22.6629   8
  -3  -1   0 568.222 19.5323  10
  -3   1   0 575.493 36.9806   1
  -3   1   0 603.848 38.8568   1
  -3   1   0 594.300 20.6062  10
   3   1   0 543.752 16.9575   4
   3   1   0 587.902 21.6152   8
   4  -1   0 1056.67 33.9599   7
  -4  -1   0 1115.20 36.1086  10
  -4  -1   0 1093.95 67.4732   1
   4  -1   0 1111.81 31.8154   4
   4  -1   0 1151.73 34.2300   6
   4  -1   0 1119.92 31.1621   2
   4  -1   0 1155.83 39.0226   8
   4   1   0 1125.66 71.3064   1
   4   1   0 1135.97 32.0190   4
   4   1   0 1189.16 38.3878   8
  -4   1   0 1106.81 37.1916  10
   4   1   0 1074.33 31.4978   2
  -5  -1   0 198.258 9.25964  11
   5  -1   0 219.287 16.3880   8
   5  -1   0 213.174 8.97585   2
   5  -1   0 207.706 10.9320   6
   5   1   0 218.652 9.57951   2
   5   1   0 214.000 9.39512   4
   5   1   0 224.342 14.3472   8
   6  -1   0 2.28739 3.53330   8
   6  -1   0 3.91453 2.42736   4
   6   1   0 2.69228 1.99831   4
   6   1   0 -0.5263 2.06619   2
   6   1   0 0.26090 2.78898   8
   7  -1   0 15.2522 2.72115   9
   7  -1   0 11.6378 3.14685  13
  -7  -1   0 6.84953 6.61407  13
   0  -2   0 2433.32 71.1976   1
   0  -2   0 2373.31 59.6538  10
   0  -2   0 2286.98 60.2209   2
   0   2   0 2408.52 61.2262   7
   0   2   0 2416.39 70.2443   1
   0   2   0 2436.68 59.9270   3
  -1  -2   0 35.6449 1.80621  10
   1  -2   0 34.3021 6.74144   1
   1  -2   0 36.4607 2.99678   7
   1  -2   0 38.7848 3.25248  10
  -1  -2   0 45.2439 7.46374   1
   1  -2   0 37.1213 2.28265   2
  -1   2   0 39.3119 3.18594  10
   1   2   0 36.1486 7.24192   1
  -1   2   0 33.9248 7.05751   1
   1   2   0 40.1987 2.50000   3
  -1   2   0 40.3365 2.11730   7
  -1   2   0 40.0106 1.56945   3
   1   2   0 36.1415 3.38293   7
  -2  -2   0 388.318 24.8641   1
   2  -2   0 377.330 11.3534   2
  -2  -2   0 373.043 12.2696  10
   2   2   0 395.923 13.0017  10
   2   2   0 361.420 25.8881   1
  -2   2   0 409.342 25.6885   1
  -2   2   0 408.680 26.6154   1
   3  -2   0 107.878 5.00932   2
   3  -2   0 104.680 6.00438   4
  -3  -2   0 107.705 16.8167   1
   3  -2   0 120.433 9.09690   8
  -3  -2   0 105.808 6.40930  10
  -3   2   0 117.677 17.5690   1
   3   2   0 113.731 7.63487   8
   3   2   0 123.119 17.3905   1
  -3   2   0 108.777 17.9956   1
  -3   2   0 107.397 7.56462  10
   4  -2   0 306.277 17.0010   8
   4  -2   0 296.099 11.5649   4
  -4  -2   0 287.317 11.3353  11
   4  -2   0 326.836 15.5225  15
   4  -2   0 306.229 13.3840   6
   4  -2   0 299.369 10.6805   2
   4   2   0 294.730 21.3612   8
  -4   2   0 316.813 16.1952  10
   4   2   0 312.410 11.8686   2
   5  -2   0 279.623 12.9177   6
   5  -2   0 274.599 10.2643   2
  -5  -2   0 249.722 10.8198  11
   5  -2   0 264.599 11.3106   4
   5   2   0 253.189 17.1149   8
   5   2   0 255.293 11.2230   2
   6  -2   0 819.341 29.7938  13
   6  -2   0 803.830 24.2452   4
   6  -2   0 770.799 31.7397   8
   6   2   0 728.208 24.9116   2
   7  -2   0 138.313 6.98878   9
   7  -2   0 146.260 7.37763  13
  -7  -2   0 136.808 6.24882  15
  -7  -2   0 134.348 8.22672  13
   0  -3   0 6.69209 4.15487   1
   0  -3   0 0.45738 1.22150   2
   0   3   0 -2.0352 1.00958   7
   0   3   0 1.26326 3.91715   1
   0   3   0 -1.1695 0.70683   3
   1  -3   0 36.3085 2.74358   2
   1  -3   0 30.8467 8.10098   1
   1  -3   0 39.4268 3.38802  10
  -1  -3   0 33.9671 7.93355   1
   1   3   0 44.2855 9.46770   1
  -1   3   0 35.5833 1.80080   3
  -1   3   0 32.4077 8.60932   1
  -1   3   0 37.3853 3.41583  10
  -1   3   0 33.6671 2.45062   7
  -2  -3   0 11.8479 5.95330   1
   2  -3   0 6.78387 1.67443   2
  -2   3   0 -0.4373 5.45510   1
  -2   3   0 9.20639 3.09337  10
   2   3   0 15.2995 7.54481   1
  -2   3   0 11.8785 6.74508   1
   3  -3   0 39.8939 4.12506   4
   3  -3   0 41.4165 3.17755   2
   3  -3   0 34.7695 4.38370   6
  -3  -3   0 36.1157 3.83553  11
  -3  -3   0 41.3854 3.51341  10
   3  -3   0 34.4112 5.95238  15
   3  -3   0 37.2282 2.50023   5
   3  -3   0 37.9108 5.97036   8
  -3   3   0 43.6061 5.42915  10
  -3   3   0 51.7437 14.8290   1
   4  -3   0 990.183 36.3170   8
  -4  -3   0 955.475 29.1532  12
   4  -3   0 992.380 28.0649   2
   4  -3   0 995.173 31.5047   6
  -4  -3   0 946.633 36.8678  10
   4  -3   0 984.519 28.9182   4
   4  -3   0 991.183 34.4133  13
  -4  -3   0 987.085 29.3300  11
   5  -3   0 7.13076 2.70585   4
  -5  -3   0 -0.1716 3.72594  11
   5  -3   0 2.89012 3.33490   8
   5  -3   0 4.38633 3.15164  13
   5  -3   0 6.25234 3.02502   6
   5  -3   0 5.40568 1.90258   2
   5   3   0 6.04440 2.21543   2
   6  -3   0 1.22530 2.05700   4
   6  -3   0 2.07928 2.33629  13
  -6  -3   0 0.65070 1.90867  15
   6  -3   0 1.58984 2.92218   8
  -6  -3   0 -1.7298 3.40549  13
   7  -3   0 65.4579 4.72047   9
   0  -4   0 1655.99 73.3353   1
   0  -4   0 1845.62 48.9875  11
   0   4   0 1900.53 69.9502   1
   1  -4   0 580.368 18.3336  10
  -1  -4   0 565.709 18.6867  11
  -1  -4   0 620.578 36.2628   1
   1  -4   0 594.723 17.4870   2
   1  -4   0 595.193 34.2365   1
  -1   4   0 554.059 32.3203   1
   1   4   0 561.730 34.8731   1
  -1   4   0 609.964 17.8878   7
  -1   4   0 625.338 16.1416   3
   2  -4   0 7.91863 1.84446   2
   2  -4   0 4.72396 2.77104   8
   2  -4   0 10.9777 2.20598   4
  -2  -4   0 5.00622 2.11192  11
  -2  -4   0 7.40651 2.08151  12
   2  -4   0 8.29694 3.60456  15
  -2  -4   0 7.21757 2.45419  15
   2  -4   0 10.8120 2.60641   6
   2  -4   0 6.56255 1.34545   5
  -2   4   0 6.58175 2.31939  10
  -2   4   0 5.19832 8.67289   1
   3  -4   0 1164.89 38.8768   8
   3  -4   0 1189.72 32.3073   2
  -3  -4   0 1168.30 34.6244  15
  -3  -4   0 1162.89 33.6360  11
   3  -4   0 1140.90 32.3965   4
   3  -4   0 1209.91 38.9036  15
   3  -4   0 1142.15 35.6789   6
  -3  -4   0 1115.89 33.1618  16
  -3  -4   0 1174.03 34.0854  12
   3  -4   0 1174.23 36.6266  13
   3  -4   0 1136.74 30.3885   5
  -3  -4   0 1085.40 42.4510  13
  -3   4   0 1165.46 37.9902  10
   4  -4   0 50.0630 9.51874   8
  -4  -4   0 54.5115 5.41026  15
   4  -4   0 67.3232 4.46728   2
  -4  -4   0 50.9725 6.50370  13
  -4  -4   0 44.3446 4.65080  12
   4  -4   0 52.9737 6.36283   6
   4  -4   0 54.2414 3.31505   5
   4  -4   0 56.4467 6.22565  13
   4  -4   0 43.0802 6.95366  15
  -5  -4   0 216.118 10.8129  15
   5  -4   0 229.735 14.8237   8
   5  -4   0 229.963 9.82142   4
   5  -4   0 236.878 11.8605   6
   5  -4   0 227.800 11.6986  13
  -5  -4   0 232.954 12.8438  13
  -5  -4   0 206.188 9.36381  12
   5   4   0 236.609 11.1410   2
  -6  -4   0 386.038 14.1885  15
   6  -4   0 398.221 18.3744   8
   6  -4   0 421.310 13.4730   4
   7  -4   0 42.0591 3.25393   9
   0  -5   0 -0.1273 0.90681   5
   0  -5   0 0.34691 1.28952  12
   0  -5   0 -0.3677 1.77067  15
   0  -5   0 1.57065 1.79358   6
   0  -5   0 -3.3876 1.74949  11
  -1  -5   0 227.760 9.78124   6
  -1  -5   0 223.430 6.97439   5
  -1  -5   0 242.141 11.9906  15
   1  -5   0 232.432 9.86847  12
   1  -5   0 220.792 7.16279   5
  -1  -5   0 223.807 10.2157  16
   1  -5   0 227.112 10.7603   6
  -1  -5   0 223.536 10.1239  12
   1  -5   0 237.914 12.8852  15
  -1  -5   0 235.735 10.2678  11
   1  -5   0 211.081 8.65276   2
  -2  -5   0 308.124 12.6154  16
   2  -5   0 313.627 11.5131   2
   2  -5   0 337.662 16.7415  15
  -2  -5   0 321.412 12.8092  11
  -2  -5   0 319.191 13.1737  12
   2  -5   0 326.685 14.2069   6
  -2  -5   0 313.726 13.9821  15
   2  -5   0 305.129 9.66140   5
   3  -5   0 10.0301 2.43733   4
   3  -5   0 15.0510 3.95448   6
  -3  -5   0 9.56461 2.46526  16
   3  -5   0 10.3015 2.32872   2
   3  -5   0 1.76521 3.23361   8
   3  -5   0 8.07404 4.40704  15
  -3  -5   0 8.57509 2.72316  12
   3  -5   0 11.6415 1.89416   5
  -3  -5   0 9.92856 2.87690  15
   4  -5   0 167.935 7.89067   2
   4  -5   0 175.207 12.7876  15
   4  -5   0 176.807 7.89658   4
   4  -5   0 174.592 11.7297   8
   4  -5   0 168.959 6.28607   5
   4  -5   0 158.140 10.1154   6
  -4  -5   0 170.812 9.81147  15
  -4  -5   0 175.363 9.25453  12
   5  -5   0 23.5232 3.25562   4
   5  -5   0 26.6792 4.42107   6
  -5  -5   0 29.6206 3.46646  12
  -5  -5   0 24.6171 3.69521  15
   5  -5   0 25.4447 5.14056   8
   6  -5   0 13.2905 2.87072   9
   0  -6   0 238.657 7.69769   5
   0  -6   0 254.015 11.5864   6
   0  -6   0 246.785 13.8496  15
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   4   1  -2 545.584 17.9596   2
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   3  -1   2 112.606 9.13316   8
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   3   1   2 118.479 16.3893   1
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   5   1   2 24.4608 3.82887   4
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   6  -2  -2 744.442 22.7088   4
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   4   2  -2 66.6512 10.9279   8
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   3   2  -2 400.059 33.7428   1
   3   2  -2 373.681 12.0519   4
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   1  -2   2 599.934 15.5905   3
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   1  -2   2 580.516 29.0245   1
   1  -2   2 563.196 15.7690   2
   1  -2   2 584.021 18.2442  10
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   2  -2   2 142.166 12.3456   8
   2  -2   2 146.821 5.29759   2
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   2   2   2 158.355 7.04974  10
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   2   2   2 146.563 16.0211   1
   3  -2   2 184.375 8.20477   4
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   3  -2   2 190.846 5.89852   3
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   3  -2   2 192.746 7.08341   7
   3  -2   2 199.819 12.4175   8
   3  -2   2 194.438 6.81870   2
   3   2   2 183.150 7.36853   4
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  -3   2  -2 162.204 25.6622   1
   3   2   2 197.930 10.5628   8
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   4  -2   2 1660.11 44.7843   2
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   4  -2   2 1665.42 48.2859   6
   4  -2   2 1720.71 55.0546   8
   4   2   2 1729.33 52.1029   8
   4   2   2 1724.85 46.5063   2
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   4   2   2 1669.02 45.3328   4
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   5  -2   2 99.9270 6.94779   4
   5   2   2 95.1412 5.56317   4
   5   2   2 92.9923 8.37630   8
   5   2   2 96.0092 5.82580   2
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   6  -2   2 337.343 23.6071   8
   7  -2   2 89.0132 7.38610   8
   7  -2   2 90.9747 5.30535   9
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   2   2   3 1083.77 30.1352  10
   2   2   3 1080.22 47.2000   1
   3  -2   3 2261.50 60.4394   7
   3  -2   3 2275.68 60.9438   4
   3  -2   3 2378.46 68.1490   8
   3  -2   3 2250.50 58.4662   3
   3  -2   3 2313.08 59.0636   2
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   3   2   3 2277.51 74.8816   8
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   5   3  -3 19.8667 3.60575   2
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   5   0  11 26.9373 4.21141   4
  -5   0 -11 20.1552 3.64169  13
  -7  -1  11 273.749 10.5388  11
   7  -1 -11 278.366 10.2519  14
  -7   1  11 272.306 10.3848  11
   7   1 -11 278.213 10.0591  14
   6  -1 -11 20.9772 3.96861  14
   6  -1 -11 15.0261 3.61251   9
  -6  -1  11 15.6103 3.70685  11
   6   1 -11 15.5083 3.43833  14
   6   1 -11 11.0669 2.96396  13
   6   1 -11 16.3640 3.27967  13
   5  -1 -11 89.2084 7.27806   6
   5  -1 -11 84.6882 5.95171   2
   5  -1 -11 80.6353 6.66942  14
  -5  -1  11 80.5738 6.66230  11
   5  -1 -11 88.7679 7.74711   9
   5   1 -11 82.1647 7.76550  13
   5   1 -11 68.2416 6.36700   9
   5   1 -11 84.6285 7.79276  13
   5   1 -11 84.1323 6.19430   2
   4  -1 -11 58.9954 6.17140   6
   4  -1 -11 61.4255 5.76882  14
   4  -1 -11 52.7091 4.55545   2
  -4  -1  11 55.5994 5.48608  11
   4  -1 -11 58.5738 6.72521   9
   4   1 -11 51.5816 11.6879  13
   4   1 -11 54.9273 6.71360  13
   4   1 -11 53.6675 4.85624   2
  -3  -1  11 15.9781 2.60770   3
   3  -1 -11 17.3867 4.00945   9
   3  -1 -11 16.0298 3.34582   6
   3  -1 -11 16.5216 2.61078   2
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   3  -1 -11 13.0436 3.22316  14
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   3   1 -11 16.4582 3.18051  14
   3   1 -11 17.6127 2.90081   2
   3   1 -11 12.6280 3.14719  13
  -3   1  11 11.2139 3.49612  10
   3   1 -11 18.6420 3.52593   9
  -3   1  11 20.8641 2.32633   3
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  -2  -1  11 4.21064 2.96650  10
   2  -1 -11 4.36641 1.67899  14
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   2  -1 -11 -2.0528 2.08116   9
   2  -1 -11 2.24696 1.25554   2
   2  -1 -11 12.3552 5.43459   1
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   2   1 -11 -5.4307 10.6517   1
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   2   1 -11 0.89643 1.15679   2
   2   1 -11 2.18115 1.80686  14
   2   1 -11 4.14212 2.41383   9
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   1  -1 -11 127.889 8.88678   1
   1  -1 -11 133.143 7.21510  14
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   1   1 -11 115.659 19.9421   1
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   1   1 -11 137.741 5.26533   2
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   0  -1 -11 45.3494 5.01401   9
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   0  -1  11 48.4414 5.43278   7
   0  -1 -11 55.5142 2.45605   2
   0   1 -11 35.7004 11.4025   1
   0   1 -11 58.1563 5.41495   9
   0   1  11 57.8077 3.86929   3
   0   1  11 62.5376 5.68928   7
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   1  -1  11 1352.49 37.6359   3
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  -1  -1 -11 1360.15 35.0837  13
   1   1  11 1348.68 37.6012   3
  -1   1 -11 1281.35 39.4013   9
   1   1  11 1385.75 42.1565   7
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  -2   1 -11 3.00812 1.57855  12
  -2   1 -11 6.26539 2.18649  14
   3  -1  11 55.6161 6.82907   4
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   3  -1  11 60.3192 10.3720   8
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  -3   1 -11 46.5471 6.17053   9
   3   1  11 57.2031 6.09180   4
   3   1  11 51.2599 8.50177   8
   4  -1  11 84.0083 10.8443   8
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   4  -1  11 89.9037 7.32207   4
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   4   1  11 93.0285 10.3361   8
   4   1  11 98.1230 6.69994   4
  -4   1 -11 80.1673 8.92082  13
  -4   1 -11 100.863 6.56679  14
   5  -1  11 25.3831 4.09702   4
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   5  -1  11 24.6634 6.18158   8
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  -5  -1 -11 22.5576 2.15789  13
  -5   1 -11 16.7343 4.58135  13
  -5   1 -11 25.7158 3.51594  16
  -5   1 -11 23.7691 4.26282  13
   5   1  11 25.7034 5.02318   8
   6  -1  11 45.1168 5.22343   8
   6  -1  11 64.7816 3.91251   4
  -6  -1 -11 65.4977 4.02000  15
   7  -2 -11 65.1310 3.92926   9
   7  -2 -11 64.3238 4.41779  14
  -7  -2  11 69.1746 6.38379  11
  -7   2  11 72.4744 4.48335  11
   7   2 -11 63.1496 3.71971  14
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   6  -2 -11 99.1900 6.96939   6
   6  -2 -11 97.5377 7.12885   9
   6  -2 -11 90.8301 6.31263  14
   6   2 -11 102.298 6.31808  14
   6   2 -11 82.1282 10.0398  13
   6   2 -11 90.1303 7.23116  13
   5  -2 -11 83.7158 7.38969   6
   5  -2 -11 82.8818 7.72255   9
   5  -2 -11 79.2466 5.65728   2
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   5  -2 -11 91.2869 6.76730  14
   5   2 -11 71.2809 8.06512  13
   5   2 -11 76.8553 6.17916  14
   5   2 -11 56.0095 7.73537  13
   5   2 -11 80.7074 6.15923   2
   4  -2 -11 16.7976 4.25935   9
   4  -2 -11 12.9978 2.91270  14
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   4  -2 -11 20.0280 4.24335   6
   4  -2 -11 21.7738 3.42703   2
   4   2 -11 14.3762 4.66915  13
   4   2 -11 13.3166 2.96871   2
   4   2 -11 17.2387 3.61772  14
   4   2 -11 11.7776 5.74814  13
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   3  -2 -11 1679.05 49.2519   9
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   3  -2 -11 1712.26 46.0411   2
   3  -2 -11 1681.13 43.4005   5
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   3  -2 -11 1732.93 47.8571  14
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   3   2 -11 1609.89 47.4701   9
   3   2 -11 1791.51 47.1505   2
   3   2 -11 1655.65 46.9084  14
   3   2 -11 1655.75 60.1004  13
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   3  -2  11 409.613 22.5801   8
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   3   2  11 354.183 22.1631   8
  -3   2 -11 377.500 14.5517  12
  -3   2 -11 376.414 13.9317  14
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   4  -2  11 119.090 12.5719   8
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   4  -2  11 112.960 7.78817   4
   4   2  11 94.6454 9.09164   8
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   4   2  11 115.180 6.37377   4
   5  -2  11 89.8271 9.60581   8
   5  -2  11 106.115 6.57005   4
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   6  -2  11 13.3487 2.11188   4
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   6  -2  11 7.23912 2.69171   8
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   7  -3 -11 232.752 8.23887   9
   6  -3 -11 9.82485 2.41194  14
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   6   3 -11 14.6367 3.70313  13
   6   3 -11 9.63585 2.34270  14
   6   3 -11 8.55144 3.44455  13
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   5  -3 -11 140.476 8.11425  14
   5  -3 -11 140.825 9.48298   9
   5  -3 -11 126.715 7.27589   2
   5  -3 -11 140.304 9.26994   6
   5   3 -11 137.079 7.97579   2
   5   3 -11 140.557 7.72525  14
   5   3 -11 138.101 11.4876  13
   4  -3 -11 12.6199 3.92696   6
   4  -3 -11 10.2349 3.97262   9
   4  -3 -11 5.08082 2.58313  14
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   4  -3 -11 -0.8182 2.94211  15
   4   3 -11 4.08349 2.48620  14
   4   3 -11 7.86836 2.77434   2
   3  -3 -11 98.7560 7.60088   6
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   3  -3 -11 99.3829 5.90397   2
   3  -3 -11 97.3142 4.37757   5
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   3  -3 -11 106.717 8.32581   9
   3  -3 -11 83.5953 7.93274  15
   3  -3 -11 104.711 6.90125  14
   3   3 -11 93.5428 6.30516  14
   3   3 -11 92.7561 6.26283   2
  -3   3  11 105.000 9.13049  10
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   2  -3 -11 446.732 12.9086   5
   2  -3 -11 455.786 16.4145  14
   2  -3 -11 468.532 17.5324   6
   2  -3 -11 442.649 18.5627  15
   2  -3 -11 442.879 17.6601   9
   2  -3 -11 434.534 15.5277  12
  -2  -3  11 425.409 20.4699  10
  -2  -3  11 449.063 17.0681  11
  -2  -3  11 468.779 20.7383   7
   2  -3 -11 478.910 15.1962   2
   2   3 -11 464.247 15.3817   2
  -2   3  11 440.087 19.7944  10
   1  -3 -11 29.9366 4.35917   6
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   1  -3 -11 40.2659 2.54560   5
   1  -3 -11 40.4540 4.15794  14
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   1  -3 -11 47.8023 5.33387   9
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   1  -3 -11 40.3117 3.83108  12
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   1   3 -11 39.7533 3.15609   2
   1   3 -11 42.1397 4.68053   9
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   0  -3 -11 16.3905 2.76680  16
   0  -3 -11 13.7852 1.55559   5
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   0  -3 -11 14.1477 3.67102   9
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   0  -3 -11 10.3975 2.56434  12
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   0  -3 -11 14.8598 2.91350  15
   0  -3 -11 19.0688 3.26408  14
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   0  -3 -11 15.2330 3.34816   6
   0   3  11 14.3846 3.02403   7
   0   3  11 9.79639 3.00711  10
   0   3 -11 19.9122 3.27145   9
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   1  -3  11 1512.80 43.8427  11
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   1   3  11 1557.25 48.8119   7
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   1   3  11 1591.13 43.5616   3
   2  -3  11 69.8857 6.49372   4
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   2  -3  11 70.9491 9.41479   8
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   2  -3  11 55.0728 7.70672   7
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   2  -3  11 62.2677 5.27680   3
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  -3  -3 -11 26.8895 6.10511  15
   3  -3  11 20.4618 5.88855   8
   3  -3  11 27.0312 4.80045   4
  -3   3 -11 18.5100 3.17325  12
   4  -3  11 39.2656 7.94441   8
   4  -3  11 37.9646 5.33181   4
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   5  -3  11 15.2093 4.47376   8
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   5  -3  11 27.4898 3.81695   4
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  -5   3 -11 25.0152 4.38746  13
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   6  -4 -11 70.2123 5.34490   9
   6  -4 -11 66.7720 5.16821   6
   6  -4 -11 56.8167 3.19217  14
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   6   4 -11 67.4177 6.83693  13
   6   4 -11 54.7086 5.66740  13
   5  -4 -11 87.6242 7.38464   9
   5  -4 -11 85.6084 7.04945   6
   5  -4 -11 75.8438 5.24560  14
  -5  -4  11 96.5945 7.12831  11
   5   4 -11 80.9603 9.43004  13
  -4  -4  11 117.356 8.75072  11
   4  -4 -11 130.756 7.32427  14
   4  -4 -11 131.545 9.31081   6
   4  -4 -11 134.861 9.52168   9
   4  -4 -11 127.457 9.16662  15
   4  -4 -11 133.059 5.37469   5
   4   4 -11 127.872 7.76993   2
   3  -4 -11 477.496 17.3432  14
   3  -4 -11 494.661 19.6284   9
   3  -4 -11 473.995 16.6162   2
  -3  -4  11 486.638 19.0854  11
   3  -4 -11 506.637 20.5680  15
   3  -4 -11 489.254 19.6359   6
   3  -4 -11 500.927 14.3866   5
   3   4 -11 501.711 17.7954   2
   2  -4 -11 13.8412 4.90269  12
  -2  -4  11 12.5270 3.80325  11
   2  -4 -11 17.2742 3.77730   6
   2  -4 -11 6.37486 3.37931  15
   2  -4 -11 7.55432 2.22779   2
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   2  -4 -11 17.9091 4.19293   9
   2  -4 -11 11.4149 1.82038   5
   2  -4 -11 10.1288 2.68531  14
   2  -4 -11 10.3373 2.90993  16
   1  -4 -11 222.290 9.75206  14
   1  -4 -11 235.553 9.92981  12
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   4   3 -13 348.903 19.2403  13
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   0  -2 -21 16.6747 3.07816   9
   0   2 -21 13.9010 2.62063  12
   0   2  21 16.3043 4.41762   8
   0   2 -21 16.5499 2.86870   9
   0   2  21 22.1077 3.29236   4
  -1  -2 -21 525.658 16.7155  12
   1  -2  21 559.753 16.7681   4
  -1  -2 -21 492.405 15.6229  16
   1  -2  21 507.737 21.8167   8
  -1  -2 -21 506.353 16.1637  14
  -1  -2 -21 523.636 16.1721   9
  -1   2 -21 520.974 16.4977  12
  -1   2 -21 488.178 14.5967  16
  -2  -2 -21 26.6878 2.57307  14
  -2  -2 -21 27.2383 2.25265  16
  -2  -2 -21 24.1569 2.84652  12
   2  -2  21 23.3875 5.16281   8
  -2   2 -21 25.8501 2.22644  12
  -2   2 -21 26.0728 1.98001  16
   4  -3 -21 36.2703 2.96702   9
   4  -3 -21 29.4112 2.26171  14
   3  -3 -21 303.054 10.4517  14
   3  -3 -21 325.412 11.4318   9
   3   3 -21 294.146 9.54550  12
   2  -3 -21 9.27821 1.94221  14
   2  -3 -21 13.1994 2.75458   9
   2   3 -21 8.85208 2.09784  12
   1  -3 -21 0.42916 1.75908   9
   1  -3 -21 0.88898 1.16233  12
   1  -3 -21 0.43358 1.53934  14
   1   3 -21 0.97596 1.47930  12
   0  -3 -21 29.9463 2.99284  12
   0  -3 -21 34.0074 3.47437  14
   0  -3  21 27.4689 5.53186   8
   0  -3  21 33.6200 4.03192   4
   0   3 -21 32.6059 3.25510  12
  -1  -3 -21 2.51095 1.39765  12
  -1  -3 -21 2.96309 1.38002  14
   1  -3  21 4.91322 2.19785   4
  -1  -3 -21 4.57037 1.49908  16
   1  -3  21 2.04803 2.31813   8
  -1   3 -21 3.50837 1.28093  12
   3  -4 -21 42.1406 2.64468  14
   3  -4 -21 51.7599 3.12723   9
   2  -4 -21 37.7947 2.79529  14
   2  -4 -21 47.4169 3.29155   9
   2   4 -21 43.1439 3.26454  12
   1  -4 -21 37.9385 2.78860   9
   1  -4 -21 34.9976 3.34046  14
   1   4 -21 39.8960 3.26147  12
   0  -4 -21 1.25340 0.97879  12
   0  -4 -21 0.94270 1.05213  14
   0   4 -21 -0.2311 1.07831  12
  -1  -4 -21 147.689 5.49585  12
  -1   4 -21 157.876 6.12619  12
   4   0 -22 2.92676 1.25450  14
   4   0 -22 4.86376 1.54518   9
   3   0 -22 -0.7261 1.60512   9
   3   0 -22 1.81965 1.28255  14
   2   0 -22 88.7545 5.90795   9
   2   0 -22 83.0026 5.00002  14
   2   0 -22 78.0017 4.53664  12
   1   0 -22 -0.8043 1.45292  14
   1   0 -22 -1.4057 1.19718  12
   1   0 -22 0.67783 1.96326   9
   0   0  22 100.743 7.26641   4
   0   0 -22 78.8505 4.88627  14
   0   0 -22 90.7911 5.69110   9
   0   0 -22 84.0661 5.33773  12
  -1   0 -22 0.89593 1.54421   9
   1   0  22 0.56208 1.86738   4
  -1   0 -22 0.71232 1.16928  12
  -1   0 -22 0.05072 1.03601  14
   1   0  22 1.86286 2.70183   8
  -2   0 -22 -0.3979 0.70773  12
   4  -1 -22 46.5202 3.20987   9
   4  -1 -22 41.6321 2.90489  14
   3  -1 -22 -1.2351 1.61207   9
   3  -1 -22 1.32184 1.33321  14
   3   1 -22 0.97111 1.17557  14
   2  -1 -22 216.587 8.82041  14
   2  -1 -22 208.002 8.61110  12
   2  -1 -22 233.480 9.72418   9
   2   1 -22 231.887 9.23494   9
   2   1 -22 207.194 8.12004  14
   2   1 -22 222.869 8.49132  12
   1  -1 -22 160.434 7.87141   9
   1  -1 -22 151.943 6.99645  12
   1  -1 -22 164.240 7.32068  14
   1   1 -22 161.712 7.40973  12
   1   1 -22 160.896 7.68808   9
   1   1 -22 141.555 6.46888  14
   0  -1 -22 9.19325 2.10012  14
   0  -1 -22 12.0465 2.71661   9
   0  -1  22 5.45329 3.95182   8
   0  -1 -22 11.5965 2.11416  12
   0   1 -22 13.2746 2.59299   9
   0   1  22 3.83233 3.10606   8
   0   1  22 8.52389 2.39351   4
   0   1 -22 8.60868 1.64305  14
   0   1 -22 8.70477 2.12486  12
  -1  -1 -22 1.62296 1.42253   9
  -1  -1 -22 0.91778 1.19550  14
   1  -1  22 -1.4439 2.37537   8
   1  -1  22 2.98415 2.08452   4
  -1  -1 -22 0.63148 1.36613  12
  -1   1 -22 1.75131 1.30064  12
   3  -2 -22 102.314 5.56131   9
   3  -2 -22 104.788 5.15794  14
   2  -2 -22 6.77246 1.85161  14
   2  -2 -22 9.00080 2.46354   9
   2   2 -22 10.3703 2.19189   9
   2   2 -22 10.2797 1.93334  12
   1  -2 -22 35.2458 3.67611   9
   1  -2 -22 34.7973 3.02220  12
   1  -2 -22 42.9693 3.83052  14
   1   2 -22 41.9049 3.57983   9
   1   2 -22 36.6463 3.39681  12
   0  -2 -22 257.336 9.65875   9
   0  -2  22 276.724 10.0331   4
   0  -2 -22 256.947 9.58521  14
   0  -2 -22 248.551 9.49033  12
   0  -2  22 247.321 13.6331   8
   0   2 -22 275.637 9.87759   9
   0   2 -22 249.393 9.73108  12
  -1  -2 -22 0.06023 0.99078  12
  -1  -2 -22 -2.5636 1.08529   9
   1  -2  22 0.01125 1.85675   4
   1  -2  22 -0.5352 2.16658   8
  -1  -2 -22 0.38038 0.91966  14
  -1   2 -22 0.70293 1.09155  12
   3  -3 -22 0.13602 0.82623  14
   3  -3 -22 -0.0123 1.19165   9
   2  -3 -22 110.215 5.60677   9
   2  -3 -22 103.634 4.95556  14
   2   3 -22 101.069 4.84827  12
  -1  -3  22 0.04055 2.93123   8
   1  -3 -22 1.82411 2.03002   9
   1  -3 -22 -0.0175 1.13238  14
  -1  -3  22 0.52176 1.93704   4
   1  -3 -22 -1.5479 1.01885  12
   1   3 -22 -0.1003 1.02008  12
   0  -3 -22 13.9686 1.85988   9
   0  -3  22 7.36425 3.38222   8
   0  -3 -22 13.4846 1.88076  14
   0  -3 -22 16.1519 2.04441  12
   0  -3  22 15.6430 3.66845   4
   0   3 -22 15.9788 2.11203  12
   1   4 -22 27.7236 2.32451  12
   3   0 -23 152.243 5.96317   9
   3   0 -23 135.814 5.53174  14
   2   0 -23 -2.3778 0.97385  12
   2   0 -23 -0.1342 1.27913   9
   2   0 -23 -0.5831 0.98723  14
   1   0 -23 9.00177 1.78878  14
   1   0 -23 8.23807 1.74609  12
   1   0 -23 11.3279 2.39781   9
   0   0 -23 -0.7942 1.05103  12
   0   0  23 -0.6380 2.35597   8
   0   0 -23 0.23735 1.03802  14
   0   0 -23 0.97014 1.43641   9
   0   0  23 1.30678 1.83757   4
  -1   0 -23 145.848 5.69653  12
  -1   0 -23 132.833 5.10931  14
   3  -1 -23 132.318 5.45017  14
   3  -1 -23 139.893 5.92523   9
   2  -1 -23 25.3427 2.63012  14
   2  -1 -23 23.7478 2.92081   9
   2   1 -23 20.9135 2.08581  12
   2   1 -23 18.3638 2.08410  14
   2   1 -23 14.6974 2.94794   9
   1  -1 -23 60.4399 4.29241   9
   1  -1 -23 53.9832 3.77413  12
   1  -1 -23 57.8559 3.86441  14
   1   1 -23 57.1602 3.74263  12
   1   1 -23 60.1330 3.95353   9
   1   1 -23 47.5140 2.99232  14
   0  -1  23 104.079 8.05821   8
   0  -1 -23 126.281 5.72793   9
   0  -1 -23 121.452 5.50252  12
   0  -1  23 121.297 5.85904   4
   0  -1 -23 122.457 5.27168  14
   0   1 -23 129.820 5.82261   9
   0   1 -23 124.350 5.66866  12
  -1  -1 -23 137.672 5.44643  12
  -1  -1 -23 133.618 4.98849  14
  -1   1 -23 137.298 5.34241  12
   3  -2 -23 3.62772 1.36494   9
   3  -2 -23 3.02254 1.05814  14
   2  -2 -23 17.7985 2.26068  14
   2  -2 -23 25.1038 4.21122   9
   2   2 -23 15.1016 1.90960  12
  -1  -2  23 2.40826 1.90872   4
   1  -2 -23 0.13622 2.08950   9
  -1  -2  23 -1.4054 1.93710   8
   1  -2 -23 2.31134 1.31036  14
   1  -2 -23 1.56078 1.04118  12
   1   2 -23 1.98250 1.39490  12
   1   2 -23 2.01119 1.22754   9
   0  -2 -23 8.45409 1.68314   9
   0  -2  23 6.60555 2.83203   8
   0  -2 -23 3.58930 1.25296  14
   0  -2  23 4.96552 1.91338   4
   0  -2 -23 5.81820 1.29567  12
   0   2 -23 8.75305 1.50284  12
   2   0 -24 143.841 5.36541   9
   2   0 -24 124.566 4.81631  14
   1   0 -24 0.01230 1.06982   9
   1   0 -24 -0.5644 0.90404  14
   1   0 -24 -0.9644 0.82507  12
   1  -1 -24 8.30804 1.29579  14
   1  -1 -24 9.43999 1.62740   9
   1   1 -24 7.95837 1.38325  12
   1   1 -24 9.77102 1.51828   9
   0   0   0    0.00    0.00   0
 _exptl_absorpt_process_details
)
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
)
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.5871
 _exptl_absorpt_correction_T_min  0.4645
 _exptl_special_details
)
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 1.54180    6.283    7.652   19.377   89.992   99.350   89.996
)
;
_shelx_hkl_checksum              69609
_shelx_res_file
;
    b1709_0m.res created by SHELXL-2014/7
TITL b1709_0m_a.res in P2(1)/n
REM Old TITL B1709_0m in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.085, Rweak 0.002, Alpha 0.018, Orientation as input
REM Formula found by SHELXT: C8 P S
CELL 1.54178 6.2805 7.6549 19.3578 90 99.372 90
ZERR 4 0.0002 0.0002 0.0008 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H P S
UNIT 32 44 4 4
L.S. 4 0 0
PLAN  5
SIZE 0.095 0.134 0.14
TEMP -173.15
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%B1709_0m.hkl">
REM </olex2.extras>
WGHT    0.031000    0.342000
FVAR       0.85256
P1    3    0.428067    0.759305    0.572239    11.00000    0.01838    0.02128 =
         0.02246    0.00012    0.00330    0.00095
S1    4    0.732324    0.796027    0.564243    11.00000    0.01915    0.03201 =
         0.03852    0.00507    0.00678    0.00062
C3    1    0.391866    0.578486    0.629924    11.00000    0.02530    0.02047 =
         0.02226   -0.00154    0.00578    0.00250
C8    1    0.192801    0.494928    0.626170    11.00000    0.02608    0.02479 =
         0.03375   -0.00035    0.00657   -0.00017
AFIX  43
H8    2    0.075408    0.528486    0.591330    11.00000   -1.20000
AFIX   0
C2    1    0.258641    0.716345    0.489841    11.00000    0.02663    0.02906 =
         0.02383   -0.00113    0.00209    0.00096
AFIX 137
H2A   2    0.301429    0.605507    0.470788    11.00000   -1.50000
H2B   2    0.274297    0.811037    0.456969    11.00000   -1.50000
H2C   2    0.107836    0.709070    0.496849    11.00000   -1.50000
AFIX   0
C1    1    0.311549    0.946448    0.608297    11.00000    0.02853    0.02356 =
         0.02935   -0.00084    0.00748    0.00230
AFIX 137
H1A   2    0.162028    0.920464    0.613299    11.00000   -1.50000
H1B   2    0.314206    1.046620    0.576924    11.00000   -1.50000
H1C   2    0.394988    0.974129    0.654295    11.00000   -1.50000
AFIX   0
C4    1    0.561847    0.527445    0.681128    11.00000    0.03039    0.03154 =
         0.03210    0.00274   -0.00110   -0.00137
AFIX  43
H4    2    0.698995    0.581568    0.683586    11.00000   -1.20000
AFIX   0
C7    1    0.165701    0.362984    0.673151    11.00000    0.03769    0.02508 =
         0.03964   -0.00052    0.01520   -0.00212
AFIX  43
H7    2    0.030319    0.305629    0.669987    11.00000   -1.20000
AFIX   0
C6    1    0.334508    0.314823    0.724399    11.00000    0.05533    0.02497 =
         0.03003    0.00347    0.01655    0.00324
AFIX  43
H6    2    0.315159    0.224973    0.756658    11.00000   -1.20000
AFIX   0
C5    1    0.531973    0.397511    0.728759    11.00000    0.04780    0.03679 =
         0.03186    0.00771   -0.00265    0.00387
AFIX  43
H5    2    0.647672    0.365371    0.764455    11.00000   -1.20000
AFIX   0
HKLF 4
REM  b1709_0m_a.res in P2(1)/n
REM R1 =  0.0243 for    1745 Fo > 4sig(Fo)  and  0.0270 for all    1886 data
REM     93 parameters refined using      0 restraints
END
WGHT      0.0310      0.3420
REM Highest difference peak  0.340,  deepest hole -0.234,  1-sigma level  0.041
Q1    1   0.4150  0.6549  0.6022  11.00000  0.05    0.34
Q2    1   0.3788  0.8615  0.5987  11.00000  0.05    0.25
Q3    1   0.4663  0.5597  0.6547  11.00000  0.05    0.25
Q4    1   0.3319  0.7133  0.5266  11.00000  0.05    0.24
Q5    1   0.5558  0.7653  0.5628  11.00000  0.05    0.23
;
_shelx_res_checksum              56549
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
P P1 0.42807(5) 0.75930(4) 0.57224(2) 0.02071(10) Uani d 1 . .
S S1 0.73232(5) 0.79603(5) 0.56424(2) 0.02966(11) Uani d 1 . .
C C3 0.3919(2) 0.57849(16) 0.62992(6) 0.0225(3) Uani d 1 . .
C C8 0.1928(2) 0.49493(18) 0.62617(7) 0.0280(3) Uani d 1 . .
H H8 0.0754 0.5285 0.5913 0.034 Uiso calc 1 . .
C C2 0.2586(2) 0.71634(18) 0.48984(7) 0.0267(3) Uani d 1 . .
H H2A 0.3014 0.6055 0.4708 0.040 Uiso calc 1 . .
H H2B 0.2743 0.8110 0.4570 0.040 Uiso calc 1 . .
H H2C 0.1078 0.7091 0.4968 0.040 Uiso calc 1 . .
C C1 0.3115(2) 0.94645(17) 0.60830(7) 0.0268(3) Uani d 1 . .
H H1A 0.1620 0.9205 0.6133 0.040 Uiso calc 1 . .
H H1B 0.3142 1.0466 0.5769 0.040 Uiso calc 1 . .
H H1C 0.3950 0.9741 0.6543 0.040 Uiso calc 1 . .
C C4 0.5618(2) 0.52745(19) 0.68113(7) 0.0320(3) Uani d 1 . .
H H4 0.6990 0.5816 0.6836 0.038 Uiso calc 1 . .
C C7 0.1657(2) 0.36298(19) 0.67315(8) 0.0331(3) Uani d 1 . .
H H7 0.0303 0.3056 0.6700 0.040 Uiso calc 1 . .
C C6 0.3345(3) 0.31482(19) 0.72440(8) 0.0357(3) Uani d 1 . .
H H6 0.3152 0.2250 0.7567 0.043 Uiso calc 1 . .
C C5 0.5320(3) 0.3975(2) 0.72876(8) 0.0398(4) Uani d 1 . .
H H5 0.6477 0.3654 0.7645 0.048 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
P1 0.01838(17) 0.02128(17) 0.02246(17) 0.00095(11) 0.00330(12) 0.00012(12)
S1 0.01915(17) 0.03201(19) 0.0385(2) 0.00062(12) 0.00678(13) 0.00507(14)
C3 0.0253(6) 0.0205(6) 0.0223(6) 0.0025(5) 0.0058(5) -0.0015(5)
C8 0.0261(7) 0.0248(6) 0.0337(7) -0.0002(5) 0.0066(5) -0.0004(5)
C2 0.0266(7) 0.0291(7) 0.0238(6) 0.0010(5) 0.0021(5) -0.0011(5)
C1 0.0285(7) 0.0236(6) 0.0293(6) 0.0023(5) 0.0075(5) -0.0008(5)
C4 0.0304(7) 0.0315(7) 0.0321(7) -0.0014(6) -0.0011(6) 0.0027(6)
C7 0.0377(8) 0.0251(7) 0.0396(8) -0.0021(6) 0.0152(6) -0.0005(6)
C6 0.0553(10) 0.0250(7) 0.0300(7) 0.0032(6) 0.0165(7) 0.0035(6)
C5 0.0478(9) 0.0368(8) 0.0319(7) 0.0039(7) -0.0027(7) 0.0077(6)
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'
P P 0.2955 0.4335 '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
C3 P1 S1 . . 112.26(4) ?
C2 P1 S1 . . 113.55(5) ?
C2 P1 C3 . . 106.91(6) ?
C2 P1 C1 . . 105.68(6) ?
C1 P1 S1 . . 112.28(5) ?
C1 P1 C3 . . 105.58(6) ?
C8 C3 P1 . . 121.21(10) ?
C4 C3 P1 . . 119.64(10) ?
C4 C3 C8 . . 119.08(12) ?
C3 C8 H8 . . 119.9 ?
C7 C8 C3 . . 120.25(13) ?
C7 C8 H8 . . 119.9 ?
P1 C2 H2A . . 109.5 ?
P1 C2 H2B . . 109.5 ?
P1 C2 H2C . . 109.5 ?
H2A C2 H2B . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
P1 C1 H1A . . 109.5 ?
P1 C1 H1B . . 109.5 ?
P1 C1 H1C . . 109.5 ?
H1A C1 H1B . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C4 H4 . . 119.9 ?
C3 C4 C5 . . 120.24(14) ?
C5 C4 H4 . . 119.9 ?
C8 C7 H7 . . 119.9 ?
C6 C7 C8 . . 120.26(14) ?
C6 C7 H7 . . 119.9 ?
C7 C6 H6 . . 120.1 ?
C7 C6 C5 . . 119.89(13) ?
C5 C6 H6 . . 120.1 ?
C4 C5 H5 . . 119.9 ?
C6 C5 C4 . . 120.26(14) ?
C6 C5 H5 . . 119.9 ?
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
P1 S1 . 1.9623(5) ?
P1 C3 . 1.8158(13) ?
P1 C2 . 1.7977(13) ?
P1 C1 . 1.8004(13) ?
C3 C8 . 1.3957(19) ?
C3 C4 . 1.3893(18) ?
C8 H8 . 0.9500 ?
C8 C7 . 1.388(2) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C4 H4 . 0.9500 ?
C4 C5 . 1.390(2) ?
C7 H7 . 0.9500 ?
C7 C6 . 1.379(2) ?
C6 H6 . 0.9500 ?
C6 C5 . 1.383(2) ?
C5 H5 . 0.9500 ?
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
P1 C3 C8 C7 . . . . -176.66(10) ?
P1 C3 C4 C5 . . . . 175.48(12) ?
S1 P1 C3 C8 . . . . -159.38(10) ?
S1 P1 C3 C4 . . . . 23.85(12) ?
C3 C8 C7 C6 . . . . 0.8(2) ?
C3 C4 C5 C6 . . . . 1.7(2) ?
C8 C3 C4 C5 . . . . -1.4(2) ?
C8 C7 C6 C5 . . . . -0.4(2) ?
C2 P1 C3 C8 . . . . -34.24(12) ?
C2 P1 C3 C4 . . . . 148.99(11) ?
C1 P1 C3 C8 . . . . 77.98(12) ?
C1 P1 C3 C4 . . . . -98.79(12) ?
C4 C3 C8 C7 . . . . 0.1(2) ?
C7 C6 C5 C4 . . . . -0.8(2) ?