#------------------------------------------------------------------------------
#$Date: 2024-10-31 04:59:29 +0200 (Thu, 31 Oct 2024) $
#$Revision: 295688 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312678.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_2312678
loop_
_publ_author_name
'Wang, Hui'
'Wu, Wen Xin'
'Jin, Wei Jun'
_publ_section_title
;
 Cocrystals assembled from iodoperfluorobenzene and flexible NTPO via
 halogen and π-hole bonds.
;
_journal_coeditor_code           BS3005
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              36
_journal_page_last               42
_journal_paper_doi               10.1107/S2053229622011822
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C6 F3 I3, C16 H13 N O S'
_chemical_formula_moiety         'C6 F3 I3, C16 H13 N O S'
_chemical_formula_sum            'C22 H13 F3 I3 N O S'
_chemical_formula_weight         777.09
_chemical_name_systematic
'1,3,5-Trifluoro-2,4,6-triiodobenzene--2-{[(naphthalen-2-yl)methyl]sulfanyl}pyridine 1-oxide (1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.727(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.00730(10)
_cell_length_b                   15.6551(3)
_cell_length_c                   20.8676(4)
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    12E1(2)
_cell_measurement_theta_max      71.8320
_cell_measurement_theta_min      5.0800
_cell_volume                     2288.14(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>a</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>b</i>)
;
_diffrn_ambient_temperature      12E1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an AtlasS2 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15814
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.030
_diffrn_reflns_theta_min         3.530
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    33.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.1000
_refine_diff_density_max         2.917
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+5.5786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                4273
_reflns_number_total             4447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bs3005sup1.cif
_cod_data_source_block           2
_cod_database_code               2312678
_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   0.057
_shelx_estimated_absorpt_t_max   0.286
_shelx_hkl_file
;
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   0   0   3 76.7994 35.9886   2
   0   0   3-3.60872 24.0577   5
   0   0   4 3654.05 298.801   5
   0   0  -5-109.163 95.4663   1
   0   0   5 32.8852 58.2621   5
   0   0   6 17465.9 920.072   5
   0   0  -6 18666.3 930.035   1
   0   0   7 223.353 129.630   4
   0   0   7 71.8909 95.9798   5
   0   0  -7-31.4375 89.2849   1
   0   0  -8 167958. 4863.72   1
   0   0   8 165409. 4839.55   4
   0   0   8 169111. 4988.96   5
   0   0   9 40.2860 79.6156   4
   0   0   9 17.8750 98.8823   5
   0   0  -9 12.6198 125.975   1
   0   0 -10 12183.3 991.465   1
   0   0  10 9824.98 990.691   5
   0   0 -11-104.079 107.024   1
   0   0 -12 5355.12 759.856   1
   0   0 -13 172.233 167.534   1
   0   0 -14 39233.7 2477.29   1
   0   0  15 48.9974 49.0662  14
   0   0  15 82.6190 67.8191  13
   0   0  15 40.6315 48.8494  16
   0   0 -15 166.916 175.927   1
   0   0  15 32.2489 56.8485   9
   0   0  16 15091.2 868.189   9
   0   0  16 17079.8 885.947  16
   0   0  16 13930.7 817.976  13
   0   0  16 16066.1 880.062  14
   0   0  17 71.7195 81.3463  13
   0   0  17-28.5736 79.0398  16
   0   0  17 67.8898 104.789   9
   0   0  17 22.9673 52.7560  14
   0   0  18 48154.7 1820.26   9
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   0   0  19 99.7945 82.1203  13
   0   0  19 217.821 114.276   9
   0   0  19 163.252 115.235  16
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   0   0  21-134.382 94.0326  19
   0   0  21 84.9321 92.7048   9
   0   0  21-96.7514 71.9499  16
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   0   0  23 59.1191 75.0062  19
   0   0  23-148.005 86.8599  16
   0   0  23 15.5091 57.2974   9
   0   0  24 38134.1 1412.07   9
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   0   1   3 1875.30 219.525   5
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   0  -1  -4 229817. 5788.08   1
   0   1   4 216187. 5852.54   5
   0  -1   4 238687. 5622.71   2
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   0  -1  -5 5562.21 438.135   1
   0   1   5 5098.47 457.020   5
   0  -1   6 12134.5 692.004   5
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   0  -1   6 12243.0 636.394   2
   0   1   6 11727.2 800.052   5
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   0  -2   2 12095.0 661.039   2
   0  -2  -2 12415.4 589.451   1
   0  -2   3 94709.0 2618.14   2
   0  -2   3 95418.0 2594.23   5
   0  -2  -3 96976.6 2671.54   1
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   0  -2   4 26891.7 964.929   2
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   0  -2  -6 19901.9 1025.75   1
   0  -2   6 19055.1 911.758   5
   0  -2  -7 17732.8 1033.49   1
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   0   2 -10 7408.11 782.378   1
   0  -2 -10 7659.22 808.945   1
   0  -2  10 7758.45 775.074   5
   0  -2  10 8715.89 924.152   4
   0   2 -11 117616. 4242.94   1
   0  -2 -11 124774. 4405.79   1
   0  -2  11 124594. 4559.28   4
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   0  -2  15 83734.2 2517.35  15
   0   2  15 84507.4 2450.82  16
   0  -2 -15 79751.3 4106.87   1
   0   2  15 75200.6 2369.79  13
   0   2  15 84417.5 2490.07  14
   0  -2  15 82962.8 2594.72   9
   0  -2 -16 14341.4 1717.70   1
   0   2  16 17246.4 856.186  16
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   0  -2  16 15676.5 907.615   9
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   0  -2  17 481.114 158.670  13
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   0  -2  17 566.356 175.384  15
   0  -2  17 525.940 163.542   9
   0  -2  18 2241.25 339.896  19
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   0   2  18 2915.84 380.990   9
   0  -2  18 2346.25 343.402   9
   0   2  18 3091.04 366.343  16
   0   2  18 3047.99 369.739  14
   0  -2  19 11613.5 811.704   9
   0  -2  19 12086.1 758.528  15
   0   2  19 12561.8 780.224  16
   0   2  19 11063.3 753.244  13
   0  -2  19 10625.4 768.097  19
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   0   2  21 12748.2 825.464   9
   0  -2  22 4416.04 445.161   9
   0   2  22 4561.48 439.653  19
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   0  -3   3 5472.85 493.155   2
   0  -3   4 10569.1 651.565   2
   0  -3  -4 11089.8 685.160   1
   0  -3   4 10489.7 622.859   5
   0  -3  -5 11949.5 775.444   1
   0  -3   5 13504.7 986.082   4
   0  -3   5 12614.7 697.408   2
   0  -3   5 12717.1 703.864   5
   0  -3   6 149684. 4668.79   4
   0  -3   6 141496. 4038.84   5
   0  -3   6 148809. 3997.88   2
   0  -3  -6 148411. 4279.69   1
   0  -3   7 294784. 7335.11   2
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   0  -3  -7 291113. 7715.53   1
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   0  -3   8 1619.82 382.933   4
   0  -3   8 1224.34 229.138   2
   0  -3   9 12352.9 795.644   2
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   0   3 -12 47246.2 2450.75   1
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   0  -3 -13 13880.8 1410.11   1
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   2   0  12 10661.1 1236.31   5
   2   0  13 207.340 216.299   5
   2   0  13 79.8619 70.1950  12
   2   0  14 81770.4 4329.04   5
   2   0  14 88982.3 2658.09  12
   2   0  15 495.963 389.173   5
   2   0  15-49.6076 78.4904  12
   2   0  16 4913.27 461.087   9
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   2   1  -1 208581. 5235.30   5
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   2   1   1 162822. 4449.49   5
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   2   1   7 62301.2 2484.34   5
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   2   1   8 4364.69 621.033   5
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   2   1   9 7709.26 872.958   5
   2  -1  10 84111.4 3592.68   5
   2   1  10 87230.7 3633.24   5
   2  -1  11 39195.2 2361.56   5
   2   1  11 40168.3 2389.45   5
   2   1  12 6130.78 956.829   5
   2  -1  12 5913.33 928.201   5
   2   1  13 3642.13 790.926   5
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   2   1  13 4284.16 375.422  12
   2   1  14 44897.1 3119.36   5
   2  -1  14 44425.4 3019.44   5
   2   1  14 50525.4 1719.71  12
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   2  -1  14 49626.0 1727.85  12
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   2   1  15 617.351 163.475  12
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   2   2 -14 1250.30 550.528   1
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   2  -2   0 1385.29 354.143   3
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   2   2   1 10231.6 628.014   5
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   2   2   2 7769.21 574.595   5
   2  -2   2 7567.91 699.929   5
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   2  -2   2 7085.17 301.091   1
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   2  -2   3 184163. 5407.73   5
   2   2   4 24403.7 1230.20   5
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   2  -2   4 25622.5 1418.13   5
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   2  -2   5 17433.9 1195.33   5
   2   2   5 16892.0 1050.10   5
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   2  -2   6 3703.48 541.375   5
   2   2   6 3745.98 503.592   5
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   2   2   7 79933.0 3022.73   5
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   2  -2   8 3535.07 587.047   5
   2   2   8 3424.56 554.945   5
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   2   2   9 14517.8 1234.90   5
   2  -2   9 14653.3 1272.95   5
   2  -2  10 25695.2 1785.53   5
   2   2  10 23821.1 1740.98   5
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   2   2  11 27321.8 1962.39   5
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   2  -2  11 25872.4 1907.53   5
   2   2  12 3476.38 730.642   5
   2  -2  12 3418.29 704.352   5
   2  -2  13 9940.51 1276.70   5
   2  -2  13 12064.1 741.849  15
   2  -2  13 11058.8 675.877  12
   2   2  13 11763.4 1445.38   5
   2   2  13 11255.6 657.317  12
   2   2  13 10845.3 595.638  16
   2  -2  14 8487.50 597.264   9
   2  -2  14 7644.62 1152.94   5
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   2   2  14 7597.12 497.441  16
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   2  -7 -10 2515.07 579.589   1
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   2  -7  -9 920.865 336.995   1
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   2  -7  -8 13734.1 1269.09   1
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   2  -7  -7 25852.5 1732.29   1
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   2  -7  -6 6550.43 793.709   1
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   2  -7  -5 1037.64 295.757   1
   2  -7  -4 2119.62 410.045   1
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   2  -7  -3 237755. 6845.60   1
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   2  -7  -2 4739.66 567.640   1
   2  -7  -2 4596.66 932.486   3
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   2  -7  -1 2732.42 403.225   1
   2  -7  -1 3275.35 761.606   3
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   2  -7   0 29621.3 2216.13   3
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   2  -7   1 2989.04 676.440   3
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   2  -7   2 16932.9 1596.01   5
   2  -7   2 15097.6 1476.78   3
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   2  -7   4 41144.2 2593.37   5
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   2  -7   5 16593.8 1529.90   5
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   2  -7   6 77261.5 3676.41   5
   2  -7   7 13516.6 1395.88   5
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   2  -7   8 7659.80 1020.62   5
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   2  -7   9 26128.9 1955.18   5
   2   7   9 25091.8 1125.98  12
   2  -7   9 25516.2 1152.76  12
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   2  -7  10 1379.62 446.181   5
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   2   7  10 1596.57 251.195  12
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   2   7  10 1744.82 320.142  17
   2   7  11 24513.0 1030.61  14
   2   7  11 25117.1 1297.30  17
   2  -7  11 19002.8 1113.46  15
   2  -7  11 23785.4 1879.79   5
   2  -7  11 24022.9 1165.24  12
   2   7  11 23420.0 1127.30  12
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   2  -7  12 24642.1 1308.96  15
   2   7  12 27102.2 1268.97  12
   2  -7  12 28914.1 1316.27  12
   2   7  12 28616.6 1164.14  14
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   2   7  12 30598.6 1522.01  17
   2   7  13 8293.71 801.004  17
   2   7  13 8898.35 588.142  14
   2  -7  13 7011.06 653.627  15
   2   7  13 8163.57 642.530  12
   2  -7  13 8265.80 651.690  12
   2  -7  14 10012.0 796.727  15
   2   7  14 11736.3 700.008  14
   2  -7  14 11326.4 784.321  12
   2   7  14 10977.5 777.340  12
   2   7  14 10414.5 942.450  17
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   2  -7  15 9816.37 802.687  15
   2   7  15 11146.1 678.878  14
   2   7  15 10718.8 1008.87  17
   2   7  15 9502.70 752.060  12
   2  -7  15 10309.3 742.702  12
   2   7  16 1379.72 387.458  17
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   2   7  16 1289.62 217.795  14
   2   7  16 1073.83 231.584  12
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   2   7  17 10588.6 1056.25  17
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   2   7  17 10611.6 662.677  14
   2  -7  18 7035.34 625.006  15
   2   7  18 7692.60 548.911  14
   2  -7  18 6973.83 556.668  12
   2   7  18 9112.55 1013.83  17
   2   7  19 2308.74 489.828  17
   2  -7  19 2258.58 284.874  12
   2   7  20 1816.68 444.317  17
   2  -7  20 1686.82 232.552  16
   2  -7  20 1384.08 197.693  12
   2  -7  21 21545.6 851.346  12
   2   7  21 24660.3 1450.71  17
   2  -7  21 22590.8 909.554  16
   2   7  21 24131.7 1077.96   9
   2  -7  22 2529.89 235.681  16
   2   7  22 2879.23 314.429   9
   2  -7  23 468.399 83.0274  16
   2   7  23 325.303 98.6176   9
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  -2   8  19 3783.02 381.743  13
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   2  -8 -13 15799.5 1718.34   1
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   2  -8 -12 9488.14 1297.31   1
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   2  -8 -10 37679.1 2497.86   1
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   2  -8  -8 14092.6 1364.37   1
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   2  -8  -7 31971.6 2058.30   1
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   2  -8  -6 1074.28 350.140   1
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   2  -8  -5 14465.5 1249.38   1
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   2  -8  -4 503.607 244.580   1
  -2  -8   4 383.344 322.403   2
  -2  -8   3 441.340 319.748   2
   2  -8  -3 171.957 106.796   1
   2  -8  -3 777.481 447.699   3
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   2  -8  -2 21023.2 1381.39   1
   2  -8  -2 23772.5 2119.14   3
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   2  -8   0 7020.20 1064.49   3
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   2  -8   2 58190.7 3210.85   3
   2  -8   3 12992.7 1456.30   5
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   2  -8   3 13049.8 1362.70   3
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   2  -8   4 100965. 4451.19   5
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   2  -8   5 1695.11 509.208   5
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   2  -8   6-121.392 252.252   5
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   2  -8   7 5144.01 885.983   5
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   2   8   8 70780.3 2346.74  17
   2  -8   8 66867.2 2234.54  12
   2  -8   8 75539.6 3505.96   5
   2   8   9 40884.2 1719.84  17
   2  -8   9 34465.7 1555.40  15
   2   8   9 40893.0 1635.92  12
   2  -8   9 41891.9 1632.42  12
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   2   8  10 28279.5 1406.59  17
   2   8  10 28975.8 1302.87  12
   2  -8  10 28319.6 2059.70   5
   2  -8  10 27702.6 1277.86  12
   2  -8  10 23242.2 1233.33  15
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   2   8  11 5894.07 548.183  12
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   2  -8  12 11432.6 841.954  15
   2   8  12 13546.1 763.311  14
   2   8  12 13405.7 860.892  12
   2  -8  12 13229.1 838.653  12
   2   8  12 12849.7 992.392  17
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   2   8  13 507.762 139.112  14
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   2   8  13 530.083 174.188  12
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   2  -8  13 589.326 198.389  15
   2   8  13 428.854 234.328  17
   2  -8  14 16622.4 1034.61  15
   2   8  14 17648.7 908.055  14
   2  -8  14 17370.7 979.021  12
   2   8  14 15360.2 1183.52  17
   2   8  15 2954.78 545.506  17
   2  -8  15 2925.80 424.395  15
   2   8  15 3625.58 380.872  14
   2  -8  15 3246.29 403.779  12
   2   8  16 1008.55 210.531  14
   2  -8  16 679.967 190.065  12
   2   8  17 17213.4 1388.64  17
   2  -8  17 18184.8 1047.97  15
   2   8  17 18758.4 928.869  14
   2  -8  17 17456.3 923.257  12
   2   8  18 183.345 91.2162  14
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   2  -8  18 409.631 125.041  12
   2   8  18 532.723 257.415  17
   2   8  19 475.348 242.942  17
   2  -8  19 165.005 80.0270  12
   2   8  20 3827.57 590.229  17
   2  -8  20 3133.59 302.935  16
   2  -8  20 3236.67 287.357  12
   2   8  20 3584.49 390.069   9
   2  -8  21 139.393 59.9606  16
   2   8  21-207.237 130.027  17
   2   8  21-89.1998 93.3883   9
   2   8  22 5214.16 415.679   9
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   2  -9  -7 1597.55 510.502   1
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   2  -9  -3 552.641 245.835   1
   2  -9  -3 459.874 305.004   3
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   2  -9   3 14712.9 1538.80   5
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   2  -9   5 52197.1 2986.21   5
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   2   9   6 41755.3 1756.20  17
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   2   9   7 353.084 124.000  17
   2  -9   7 583.961 178.901  15
   2  -9   7 424.050 272.969   5
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   2  -9   7 361.168 109.344  10
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   2  -9   8 49834.7 1952.26  15
   2   9   8 53055.7 2133.29  17
   2  -9   8 60506.3 3155.69   5
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   3   0  -4 12443.3 759.644   5
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   3   0  -3 100.835 89.8418   5
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   3   0   6 46693.5 2285.46   5
   3   0   7 102.223 81.7901   5
   3   0   8 107021. 4186.14   5
   3   0   9 493.987 284.387   5
   3   0  10 66414.6 3336.22   5
   3   0  11 64.4967 214.025   5
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   3   0  12 4437.60 400.856  12
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   3   0  13 93.7098 57.5702  12
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   3   0  14 12478.1 1628.68   5
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   3   0  15-27.4785 64.1481  16
   3   0  15-90.3779 207.439   5
   3   0  15 15.7512 99.5340  12
   3   0  16 12378.9 725.943  16
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   3   0  17-37.1606 74.7348   9
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   3  -1 -12 16274.5 1612.33   1
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   3  -1 -11 25991.3 1966.66   1
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   3  -1 -10 53661.8 2847.70   1
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   3  -1  -9 4341.37 701.493   3
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   3  -1  -8 6122.96 829.201   3
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   3  -1  -7 60771.8 2876.55   3
   3  -1  -6 831.076 214.439   5
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   3  -1  -6 1240.32 363.752   3
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   3  -1  -5 6268.36 607.550   5
   3  -1  -5 6342.92 802.589   3
   3   1  -4 62022.6 1923.63   5
   3  -1  -4 59697.2 2268.35   5
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   3  -1  -4 61265.7 2759.30   3
   3   1  -3 7060.44 513.710   5
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   3  -1  -3 7328.87 833.490   3
   3  -1  -3 7349.52 659.984   5
   3   1  -2 1827.71 264.962   5
   3  -1  -2 2152.02 355.626   5
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   3   1  -1 1179.80 228.337   5
   3  -1  -1 387.521 136.283   5
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   3   1   0 1104.61 231.020   5
   3  -1   0 1041.18 265.591   5
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   3   1   1 13224.6 878.627   5
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   3  -1   1 14205.1 1016.68   5
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   3   1   2 26154.5 1370.78   5
   3  -1   2 28361.5 1545.68   5
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   3   1   3 4812.24 554.702   5
   3  -1   3 4316.67 576.749   5
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  -3  -1  -4 152908. 4401.62   2
   3   1   4 157602. 4820.32   5
   3  -1   4 153977. 4983.32   5
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   3   1   5 5528.85 664.530   5
   3  -1   5 6387.61 785.560   5
   3   1   6 21946.5 1446.63   5
   3  -1   6 23223.0 1563.99   5
   3   1   7 46405.1 2345.28   5
   3  -1   7 47325.3 2457.25   5
   3   1   8 25209.1 1716.25   5
   3  -1   8 24135.4 1762.23   5
   3   1   9 2901.27 590.561   5
   3  -1   9 2311.25 556.737   5
   3   1  10 16079.9 1492.90   5
   3  -1  10 16829.8 1575.92   5
   3   1  11 9294.39 1176.50   5
   3  -1  11 8101.68 1147.35   5
   3   1  11 9162.88 572.039  12
   3  -1  11 9146.50 575.459  12
   3  -1  12 15752.5 1665.83   5
   3   1  12 17045.4 848.496  12
   3  -1  12 16918.8 861.836  12
   3   1  12 16544.0 1708.19   5
   3   1  13 2439.92 671.264   5
   3  -1  13 1984.40 617.215   5
   3   1  13 2889.69 327.775  12
   3  -1  13 2324.84 302.699  12
   3   1  14 1707.53 614.715   5
   3  -1  14 1694.35 564.241   5
   3   1  14 2363.96 306.972  12
   3  -1  14 2291.22 325.994  12
   3  -1  15 19667.3 2120.87   5
   3   1  15 20988.8 954.766  16
   3   1  15 21760.8 1078.54  12
   3  -1  15 24904.4 1148.68  12
   3   1  15 18810.8 2148.94   5
   3  -1  16 270.335 109.470   9
   3   1  16 511.531 136.976  16
   3   1  16 382.662 128.037  12
   3  -1  16 317.952 128.366  12
   3   1  17 18918.2 891.894  16
   3  -1  17 17574.7 931.111  16
   3   1  17 20409.4 1059.15  12
   3   1  17 18334.2 948.494   9
   3  -1  17 16871.6 915.964   9
   3  -1  17 20301.5 1063.93  12
   3  -1  18 4581.02 438.829   9
   3   1  18 5649.40 445.276  16
   3   1  18 5446.84 481.409   9
   3  -1  18 4762.87 452.137  16
   3  -1  18 5519.79 527.502  12
   3   1  18 4974.11 507.105  12
   3   1  19 685.852 167.962   9
   3   1  19 1049.01 186.228  16
   3  -1  19 1051.00 190.381  16
   3   1  19 852.418 209.115  12
   3  -1  19 1041.76 231.224  12
   3  -1  19 1147.76 215.854   9
   3  -1  20 25081.2 1087.29   9
   3   1  20 25769.2 1124.44   9
   3   1  20 26363.8 1056.49  16
   3  -1  20 26803.8 1117.74  16
   3   1  20 29033.2 1299.44  12
   3  -1  20 24036.6 1191.68  12
   3   1  21 4278.55 385.691   9
   3   1  21 4034.61 342.020  16
   3  -1  21 4603.46 381.460  16
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   3  -2   0 53850.2 2376.21   5
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   3   2   1 34782.5 1537.32   5
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   3   2   7 470.326 223.188   5
   3  -2   7 258.339 171.234   5
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   3   2   8 62888.0 2914.10   5
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   3   2   9 12412.6 1231.22   5
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   3   2  10 3569.62 702.347   5
   3  -2  10 2652.81 659.551   5
   3   2  11 102635. 4610.80   5
   3  -2  11 103536. 4777.75   5
   3   2  11 110129. 3109.56  12
   3  -2  11 112861. 3178.87  12
   3   2  12 363.388 269.455   5
   3  -2  12 113.652 254.402   5
   3   2  12 164.659 91.0216  12
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   3   2  13 56941.3 3540.77   5
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   3   2  13 61138.0 2022.74  12
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   3   2  14 1026.10 483.669   5
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   3   2  20 117.747 72.1221   9
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   3  -3  -9 2891.26 566.053   1
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   3   3  -1 930.098 199.880   5
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   3   3   1 79598.8 2681.74   5
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   3   3   2 1030.47 267.680   5
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   3   3   5 4522.76 610.928   5
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   3   3   6 15539.6 1197.86   5
   3  -3   6 13937.6 1326.61   5
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   3   3   7 77914.4 3171.14   5
   3  -3   7 71841.9 3405.50   5
   3   3   8 2126.54 490.847   5
   3  -3   8 1936.72 520.658   5
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   3   3   9 9229.13 1083.91   5
   3  -3   9 7909.14 1117.07   5
   3   3  10 301.682 234.909   5
   3  -3  10 30.7829 120.553   5
   3   3  10 430.235 121.316  12
   3  -3  10 371.751 129.720  12
   3   3  11 17456.7 1691.66   5
   3  -3  11 17456.6 1728.77   5
   3   3  11 18165.7 871.074  12
   3  -3  11 18340.7 920.252  12
   3   3  12 19610.6 1903.06   5
   3  -3  12 17739.0 1812.92   5
   3   3  12 21326.5 981.540  12
   3  -3  12 20088.8 1011.09  12
   3   3  13 14905.4 1754.12   5
   3  -3  13 14854.1 1724.71   5
   3   3  13 17226.8 899.112  12
   3  -3  13 17598.6 950.757  12
   3   3  14 22921.1 1097.57  12
   3  -3  14 24009.8 1165.99  12
   3   3  15 30112.1 1341.31  12
   3  -3  15 31388.6 1399.25  12
   3   3  16 5480.65 520.427  12
   3  -3  16 5323.77 530.706  12
   3   3  17 36255.2 1552.37  12
   3  -3  17 36580.1 1577.27  12
   3   3  18 8443.22 670.857  12
   3  -3  18 8378.22 658.278  12
   3   3  19 13235.3 778.495   9
   3  -3  19 12430.6 756.899  16
   3   3  19 14143.0 874.032  12
   3  -3  19 14110.3 848.593  12
   3  -3  20 3172.22 347.969  16
   3   3  20 3132.91 394.834  12
   3   3  20 3591.35 524.192  17
   3   3  20 3335.11 359.111   9
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   3   3  22 1629.92 260.379  12
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   3  -4 -14 62673.0 3600.23   1
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  -3   4  13 163.422 88.9299  14
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  -3   4  13 86.8419 78.4485  13
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   3  -4 -13 261.275 308.476   1
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   3  -4 -12-60.2375 159.985   1
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   3  -4 -12 132.708 262.959   3
   3  -4 -11 31380.1 2171.22   1
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   3  -4 -11 36150.2 3451.01   3
   3  -4 -10 20486.5 1604.45   1
  -3  -4  10 19139.3 1819.44   2
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   3  11   5 9046.77 813.875  17
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   4   1   6 17538.9 1443.89   5
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   4  -2   1 6670.07 843.282   5
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   4  -2   2 10955.9 1130.59   5
   4   2   3 34508.4 1891.15   5
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   4   2   4 12719.3 1105.85   5
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   4  -2   4 13714.5 1332.02   5
   4   2   5 33274.4 1981.57   5
   4  -2   5 36601.2 2340.33   5
   4   2   6 11053.9 1126.56   5
   4  -2   6 10693.1 1262.23   5
   4   2   7 80621.0 3622.56   5
   4  -2   7 83828.9 4022.02   5
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   4   2   8 3788.39 713.441   5
   4  -2   8 3429.00 732.181   5
   4   2   8 4426.79 373.280  12
   4  -2   8 3245.10 335.644  12
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   4   2   9 108.967 168.368   5
   4  -2   9 363.888 306.613   5
   4   2   9 235.005 104.175  12
   4  -2   9 68.4184 60.2548  12
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   4   2  10 15329.8 1597.94   5
   4  -2  10 14741.5 1679.17   5
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   4   3   1 83788.9 3047.87   5
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   4   3   3 16756.5 1246.25   5
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   4   3   7 24247.8 1789.10   5
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   4   3  17 25020.8 1218.16  12
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   4  -3  19 217.564 93.2445  16
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   4   4   6 16829.5 1446.44   5
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   4   4   8 28437.9 2081.72   5
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   4  -5  -7 7721.65 934.370   1
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   4   7   9 11035.0 747.724  12
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   4 -10   4 45192.8 1882.19  12
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   4 -10   5 10460.6 787.221  12
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  -8  -3  -1 1966.14 238.705  11
  -8  -3  -2 1637.27 329.362   8
  -8   3  -2 2480.17 383.407   8
  -8  -3  -2 1701.04 217.356  11
  -8   3  -2 1709.80 223.292  11
  -8  -3  -3-35.3828 98.4873   8
  -8  -3  -3 153.282 80.1645  11
  -8   3  -3 81.4415 81.3803  11
  -8  -3  -4 109.200 59.2533  11
  -8   3  -4 121.273 56.7656  11
  -8  -3  -5 153.033 88.4799  11
  -8   3  -5 105.141 72.8204  11
  -8  -3  -6 2102.12 251.780  11
  -8   3  -6 2427.27 268.273  11
  -8  -3  -7 19264.3 856.491  11
  -8   3  -7 18500.5 825.987  11
  -8  -3  -8 1597.57 219.251  11
  -8   3  -8 1767.53 221.077  11
  -8   4   8-106.947 76.8711   6
  -8  -4   8 10.8138 47.7658   8
  -8   4   7 140.453 80.7370   6
  -8  -4   7 102.721 61.6688   8
  -8   4   7 259.741 111.308   8
  -8   4   6 1475.93 230.375   6
  -8  -4   6 1184.80 204.476   8
  -8   4   5 959.896 182.673   6
  -8  -4   5 1033.47 207.300   8
  -8  -4   4 2843.47 341.886   8
  -8   4   4 3619.15 378.073   7
  -8   4   4 2977.72 325.238   6
  -8  -4   3 5448.94 496.636   8
  -8   4   3 6294.86 518.687   7
  -8   4   3 5753.14 460.227   6
  -8  -4   2 2950.38 376.760   8
  -8   4   2 3959.07 420.907   7
  -8  -4   1 679.335 196.156   8
  -8   4   1 890.417 234.913   8
  -8   4   1 1125.70 233.702   7
  -8  -4   0 12450.8 842.696   8
  -8   4   0 14174.0 905.725   8
  -8  -4  -1 259.102 148.483   8
  -8   4  -1 206.292 148.788   8
  -8  -4  -1 339.646 108.200  11
  -8  -4  -2 186.756 130.274   8
  -8   4  -2 584.936 203.814   8
  -8  -4  -2 568.084 133.738  11
  -8   4  -2 393.109 113.424  11
  -8  -4  -3 1828.49 320.183   8
  -8  -4  -3 1220.34 192.766  11
  -8   4  -3 1300.03 189.134  11
  -8  -4  -4 5734.13 419.355  11
  -8   4  -4 6191.87 426.226  11
  -8  -4  -5 1996.10 247.039  11
  -8   4  -5 1713.47 221.632  11
  -8  -4  -6 216.290 75.8741  11
  -8   4  -6 268.504 91.4466  11
  -8  -4  -7 4566.45 367.186  11
  -8   4  -7 4172.60 337.879  11
  -8   5   7 107.513 95.4975   6
  -8  -5   7 139.831 62.2471   8
  -8  -5   6 11329.4 626.934   8
  -8   5   6 13787.3 736.583   6
  -8   5   5 955.865 184.042   6
  -8  -5   5 713.562 151.820   8
  -8   5   5 1181.27 213.390   7
  -8  -5   4 7557.28 548.929   8
  -8   5   4 9529.42 619.956   7
  -8   5   4 8810.60 575.711   6
  -8  -5   3 5992.41 505.436   8
  -8   5   3 7845.41 569.304   7
  -8  -5   2 1874.84 284.811   8
  -8   5   2 2380.25 322.697   7
  -8  -5   1 1620.86 267.257   8
  -8   5   1 1367.79 255.671   7
  -8  -5   0 1691.95 281.456   8
  -8   5   0 1797.38 298.700   8
  -8   5   0 1196.39 223.183   7
  -8  -5   0 1258.19 180.471  11
  -8  -5  -1 5024.16 507.580   8
  -8   5  -1 5224.42 486.720   8
  -8  -5  -1 4232.83 335.480  11
  -8  -5  -2 3252.69 397.672   8
  -8  -5  -2 2414.17 257.492  11
  -8  -5  -3 6581.45 439.553  11
  -8   5  -3 6697.12 428.083  11
  -8  -5  -4 14087.5 687.292  11
  -8   5  -4 13849.9 660.914  11
  -8  -5  -5 1842.03 228.732  11
  -8  -5  -6 2658.24 275.778  11
  -8   6   6-2.93471 66.7196   6
  -8  -6   5 2236.51 251.971   8
  -8   6   5 2444.93 289.609   7
  -8   6   5 1961.34 256.057   6
  -8  -6   4 2385.46 277.097   8
  -8   6   4 2691.55 314.647   7
  -8   6   4 2203.58 279.574   6
  -8  -6   3 1635.15 238.982   8
  -8   6   3 1913.11 263.496   7
  -8  -6   2 5403.67 445.612   8
  -8   6   2 4614.30 429.241   7
  -8  -6   1 12496.3 720.521   8
  -8   6   1 11051.5 693.433   7
  -8  -6   0 6502.65 505.546   8
  -8   6   0 5311.55 465.817   7
  -8  -6  -1 15600.2 811.882   8
  -8  -6  -1 12336.5 602.129  11
  -8  -6  -2 282.983 117.313   8
  -8  -6  -2 348.612 113.617  11
  -8  -6  -3 2550.58 251.592  11
  -8  -6  -4 3101.09 284.522  11
  -8  -7   3 8457.75 492.033   8
  -8   7   3 8103.38 540.341   7
  -8  -7   2 1009.61 170.222   8
  -8   7   2 688.063 144.309   7
  -8  -7   1 69.3379 67.4439   8
  -8   7   1 71.1572 65.8224   7
  -8  -7   0 1648.53 221.415   8
   0   0   0    0.00    0.00   0
TITL 2 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184   7.007285  15.655083  20.867638  90.0000  91.7272  90.0000
ZERR   22.00   0.000140   0.000320   0.000386   0.0000   0.0019   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O F S I
UNIT 22.00 22.00 22.00 22.00 22.00 22.00 22.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              30577
_shelx_res_file
;
TITL 2.res in P2(1)/c
    2.res
    created by SHELXL-2018/3 at 21:11:33 on 23-Dec-2022
CELL 1.54184 7.0073 15.6551 20.8676 90 91.727 90
ZERR 4 0.0001 0.0003 0.0004 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C  H  F  I  N  O  S
UNIT 88 52 12 12 4 4 4
L.S. 8
ACTA
BOND $H
FMAP 2
PLAN 4
LIST 4
SIZE 0.05 0.1 0.2
CONF
MORE -1
TEMP -154
WGHT    0.054600    5.581500
FVAR       1.31539
I1    4    0.809601    0.375024    0.354221    11.00000    0.02111    0.01545 =
         0.01386    0.00237    0.00099    0.00315
I2    4    0.804772    0.694554    0.191982    11.00000    0.04079    0.01098 =
         0.02611    0.00232   -0.00828   -0.00225
I3    4    0.822855    0.345742    0.066686    11.00000    0.02116    0.01924 =
         0.01594   -0.00438   -0.00088   -0.00141
S1    7    0.769367    0.429307    0.544230    11.00000    0.02043    0.01940 =
         0.01880   -0.00161   -0.00030    0.00135
F1    3    0.809350    0.570843    0.311015    11.00000    0.03537    0.01581 =
         0.01528   -0.00506    0.00018    0.00173
F2    3    0.805863    0.549291    0.086500    11.00000    0.03362    0.02265 =
         0.01434    0.00499   -0.00352   -0.00436
F3    3    0.824110    0.301478    0.212717    11.00000    0.04209    0.01083 =
         0.02057    0.00087    0.00106    0.00094
O1    6    0.766360    0.288842    0.468716    11.00000    0.02006    0.02065 =
         0.01744    0.00613    0.00385    0.00822
N1    5    0.590986    0.304093    0.487698    11.00000    0.02005    0.02021 =
         0.01233    0.00347   -0.00038    0.00519
C1    1    0.445925    0.253925    0.466214    11.00000    0.02448    0.02220 =
         0.01743   -0.00038    0.00011   -0.00037
AFIX  43
H1    2    0.468623    0.210471    0.435593    11.00000   -1.20000
AFIX   0
C2    1    0.264380    0.265821    0.488793    11.00000    0.01871    0.02047 =
         0.02406    0.00803   -0.00200   -0.00228
AFIX  43
H2    2    0.161809    0.231070    0.473346    11.00000   -1.20000
AFIX   0
C3    1    0.232466    0.328779    0.534158    11.00000    0.01855    0.02758 =
         0.02685    0.00923    0.00248    0.00476
AFIX  43
H3    2    0.109395    0.336264    0.551207    11.00000   -1.20000
AFIX   0
C4    1    0.383928    0.380611    0.554139    11.00000    0.02573    0.02095 =
         0.01983    0.00296    0.00326    0.00904
AFIX  43
H4    2    0.363953    0.424385    0.584745    11.00000   -1.20000
AFIX   0
C5    1    0.564025    0.368914    0.529736    11.00000    0.02267    0.01481 =
         0.01464    0.00347   -0.00107    0.00289
C6    1    0.687645    0.510579    0.598023    11.00000    0.02663    0.01634 =
         0.01836   -0.00092    0.00010    0.00193
AFIX  23
H6A   2    0.768372    0.561848    0.592740    11.00000   -1.20000
H6B   2    0.555755    0.526402    0.584434    11.00000   -1.20000
AFIX   0
C7    1    0.687903    0.488366    0.669023    11.00000    0.01837    0.01875 =
         0.01937   -0.00117   -0.00352    0.00167
C8    1    0.677895    0.554276    0.711989    11.00000    0.01962    0.01510 =
         0.02542   -0.00089   -0.00220   -0.00244
AFIX  43
H8    2    0.668176    0.611179    0.696416    11.00000   -1.20000
AFIX   0
C9    1    0.681671    0.539752    0.779227    11.00000    0.01706    0.01925 =
         0.02569   -0.00548   -0.00232   -0.00320
C10   1    0.671061    0.607121    0.824097    11.00000    0.02401    0.02489 =
         0.02596   -0.00258   -0.00495    0.00091
AFIX  43
H10   2    0.659567    0.664406    0.809463    11.00000   -1.20000
AFIX   0
C11   1    0.677278    0.590228    0.888801    11.00000    0.02297    0.04266 =
         0.02281   -0.00994   -0.00195   -0.00331
AFIX  43
H11   2    0.669878    0.635818    0.918670    11.00000   -1.20000
AFIX   0
C12   1    0.694559    0.505652    0.910833    11.00000    0.02563    0.04143 =
         0.02022   -0.00187   -0.00132   -0.00297
AFIX  43
H12   2    0.700126    0.494777    0.955639    11.00000   -1.20000
AFIX   0
C13   1    0.703516    0.438609    0.868802    11.00000    0.02777    0.02784 =
         0.02197    0.00168    0.00076   -0.00459
AFIX  43
H13   2    0.714936    0.381832    0.884525    11.00000   -1.20000
AFIX   0
C14   1    0.695676    0.454160    0.801454    11.00000    0.01418    0.02281 =
         0.02290   -0.00012   -0.00049   -0.00149
C15   1    0.702879    0.387054    0.756400    11.00000    0.03000    0.01774 =
         0.01907    0.00255   -0.00322   -0.00216
AFIX  43
H15   2    0.711244    0.329736    0.771168    11.00000   -1.20000
AFIX   0
C16   1    0.698031    0.402982    0.691596    11.00000    0.02608    0.01697 =
         0.02318   -0.00326   -0.00287    0.00107
AFIX  43
H16   2    0.701456    0.356929    0.662008    11.00000   -1.20000
AFIX   0
C17   1    0.817212    0.434634    0.264533    11.00000    0.01749    0.01438 =
         0.01506    0.00521    0.00113   -0.00026
C18   1    0.810996    0.522120    0.257731    11.00000    0.01844    0.01704 =
         0.01898   -0.00297   -0.00150    0.00088
C19   1    0.807801    0.562707    0.198645    11.00000    0.02813    0.00798 =
         0.01906   -0.00138   -0.00230   -0.00156
C20   1    0.811282    0.511310    0.144220    11.00000    0.01501    0.02156 =
         0.01702    0.00582   -0.00351   -0.00214
C21   1    0.819222    0.423390    0.147465    11.00000    0.01632    0.01545 =
         0.01525   -0.00442   -0.00125   -0.00109
C22   1    0.819233    0.386997    0.208175    11.00000    0.01915    0.01395 =
         0.02213   -0.00109    0.00190    0.00092
HKLF 4
REM  2.res in P2(1)/c
REM wR2 = 0.0980, GooF = S = 1.101, Restrained GooF = 1.101 for all data
REM R1 = 0.0375 for 4273 Fo > 4sig(Fo) and 0.0390 for all 4447 data
REM 280 parameters refined using 0 restraints
END
WGHT      0.0546      5.5955
REM Highest difference peak  2.917,  deepest hole -0.757,  1-sigma level  0.181
Q1    1   0.6953  0.3697  0.3480  11.00000  0.05    2.92
Q2    1   0.6891  0.3511  0.0624  11.00000  0.05    2.89
Q3    1   0.6748  0.6942  0.1944  11.00000  0.05    2.36
Q4    1   0.8069  0.4292  0.3642  11.00000  0.05    1.86
;
_shelx_res_checksum              57249
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.80960(4) 0.37502(2) 0.35422(2) 0.01680(11) Uani d 1 . .
I I2 0.80477(6) 0.69455(2) 0.19198(2) 0.02615(12) Uani d 1 . .
I I3 0.82285(5) 0.34574(2) 0.06669(2) 0.01881(11) Uani d 1 . .
S S1 0.76937(18) 0.42931(8) 0.54423(6) 0.0196(3) Uani d 1 . .
F F1 0.8094(5) 0.5708(2) 0.31102(14) 0.0222(6) Uani d 1 . .
F F2 0.8059(5) 0.5493(2) 0.08650(14) 0.0236(7) Uani d 1 . .
F F3 0.8241(5) 0.30148(19) 0.21272(15) 0.0245(7) Uani d 1 . .
O O1 0.7664(5) 0.2888(2) 0.46872(17) 0.0193(8) Uani d 1 . .
N N1 0.5910(7) 0.3041(3) 0.4877(2) 0.0175(9) Uani d 1 . .
C C1 0.4459(8) 0.2539(4) 0.4662(3) 0.0214(11) Uani d 1 . .
H H1 0.468623 0.210471 0.435593 0.026 Uiso calc 1 . .
C C2 0.2644(8) 0.2658(4) 0.4888(3) 0.0211(11) Uani d 1 . .
H H2 0.161809 0.231070 0.473346 0.025 Uiso calc 1 . .
C C3 0.2325(8) 0.3288(4) 0.5342(3) 0.0243(12) Uani d 1 . .
H H3 0.109395 0.336264 0.551207 0.029 Uiso calc 1 . .
C C4 0.3839(8) 0.3806(4) 0.5541(3) 0.0221(11) Uani d 1 . .
H H4 0.363953 0.424385 0.584745 0.027 Uiso calc 1 . .
C C5 0.5640(8) 0.3689(3) 0.5297(2) 0.0174(10) Uani d 1 . .
C C6 0.6876(8) 0.5106(3) 0.5980(2) 0.0205(11) Uani d 1 . .
H H6A 0.768372 0.561848 0.592740 0.025 Uiso calc 1 . .
H H6B 0.555755 0.526402 0.584434 0.025 Uiso calc 1 . .
C C7 0.6879(8) 0.4884(3) 0.6690(3) 0.0189(10) Uani d 1 . .
C C8 0.6779(8) 0.5543(3) 0.7120(3) 0.0201(10) Uani d 1 . .
H H8 0.668176 0.611179 0.696416 0.024 Uiso calc 1 . .
C C9 0.6817(8) 0.5398(4) 0.7792(3) 0.0207(11) Uani d 1 . .
C C10 0.6711(8) 0.6071(4) 0.8241(3) 0.0251(12) Uani d 1 . .
H H10 0.659567 0.664406 0.809463 0.030 Uiso calc 1 . .
C C11 0.6773(9) 0.5902(5) 0.8888(3) 0.0295(13) Uani d 1 . .
H H11 0.669878 0.635818 0.918670 0.035 Uiso calc 1 . .
C C12 0.6946(9) 0.5057(4) 0.9108(3) 0.0291(13) Uani d 1 . .
H H12 0.700126 0.494777 0.955639 0.035 Uiso calc 1 . .
C C13 0.7035(9) 0.4386(4) 0.8688(3) 0.0259(12) Uani d 1 . .
H H13 0.714936 0.381832 0.884525 0.031 Uiso calc 1 . .
C C14 0.6957(7) 0.4542(4) 0.8015(3) 0.0200(11) Uani d 1 . .
C C15 0.7029(8) 0.3871(4) 0.7564(3) 0.0224(11) Uani d 1 . .
H H15 0.711244 0.329736 0.771168 0.027 Uiso calc 1 . .
C C16 0.6980(8) 0.4030(4) 0.6916(3) 0.0221(11) Uani d 1 . .
H H16 0.701456 0.356929 0.662008 0.027 Uiso calc 1 . .
C C17 0.8172(7) 0.4346(3) 0.2645(2) 0.0156(10) Uani d 1 . .
C C18 0.8110(7) 0.5221(3) 0.2577(3) 0.0182(10) Uani d 1 . .
C C19 0.8078(8) 0.5627(3) 0.1986(2) 0.0185(10) Uani d 1 . .
C C20 0.8113(7) 0.5113(4) 0.1442(2) 0.0179(10) Uani d 1 . .
C C21 0.8192(7) 0.4234(3) 0.1475(2) 0.0157(10) Uani d 1 . .
C C22 0.8192(7) 0.3870(3) 0.2082(3) 0.0184(10) Uani d 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
I1 0.02111(18) 0.01545(17) 0.01386(17) 0.00315(11) 0.00099(12) 0.00237(11)
I2 0.0408(2) 0.01098(17) 0.0261(2) -0.00225(13) -0.00828(15) 0.00232(12)
I3 0.02116(18) 0.01924(18) 0.01594(17) -0.00141(12) -0.00088(12) -0.00438(11)
S1 0.0204(6) 0.0194(6) 0.0188(6) 0.0013(5) -0.0003(5) -0.0016(5)
F1 0.0354(18) 0.0158(14) 0.0153(14) 0.0017(13) 0.0002(13) -0.0051(11)
F2 0.0336(18) 0.0227(16) 0.0143(14) -0.0044(14) -0.0035(12) 0.0050(12)
F3 0.042(2) 0.0108(14) 0.0206(16) 0.0009(13) 0.0011(14) 0.0009(11)
O1 0.0201(19) 0.0206(18) 0.0174(17) 0.0082(15) 0.0039(14) 0.0061(14)
N1 0.020(2) 0.020(2) 0.0123(19) 0.0052(17) -0.0004(16) 0.0035(16)
C1 0.024(3) 0.022(3) 0.017(2) 0.000(2) 0.000(2) 0.000(2)
C2 0.019(3) 0.020(3) 0.024(3) -0.002(2) -0.002(2) 0.008(2)
C3 0.019(3) 0.028(3) 0.027(3) 0.005(2) 0.002(2) 0.009(2)
C4 0.026(3) 0.021(3) 0.020(3) 0.009(2) 0.003(2) 0.003(2)
C5 0.023(3) 0.015(2) 0.015(2) 0.003(2) -0.001(2) 0.0035(18)
C6 0.027(3) 0.016(2) 0.018(3) 0.002(2) 0.000(2) -0.0009(19)
C7 0.018(3) 0.019(3) 0.019(3) 0.002(2) -0.0035(19) -0.001(2)
C8 0.020(3) 0.015(2) 0.025(3) -0.002(2) -0.002(2) -0.001(2)
C9 0.017(3) 0.019(3) 0.026(3) -0.003(2) -0.002(2) -0.005(2)
C10 0.024(3) 0.025(3) 0.026(3) 0.001(2) -0.005(2) -0.003(2)
C11 0.023(3) 0.043(4) 0.023(3) -0.003(3) -0.002(2) -0.010(3)
C12 0.026(3) 0.041(4) 0.020(3) -0.003(3) -0.001(2) -0.002(2)
C13 0.028(3) 0.028(3) 0.022(3) -0.005(2) 0.001(2) 0.002(2)
C14 0.014(2) 0.023(3) 0.023(3) -0.001(2) 0.000(2) 0.000(2)
C15 0.030(3) 0.018(3) 0.019(3) -0.002(2) -0.003(2) 0.003(2)
C16 0.026(3) 0.017(3) 0.023(3) 0.001(2) -0.003(2) -0.003(2)
C17 0.017(2) 0.014(2) 0.015(2) -0.0003(19) 0.0011(18) 0.0052(18)
C18 0.018(2) 0.017(2) 0.019(2) 0.001(2) -0.001(2) -0.003(2)
C19 0.028(3) 0.008(2) 0.019(2) -0.002(2) -0.002(2) -0.0014(18)
C20 0.015(2) 0.022(3) 0.017(2) -0.002(2) -0.0035(19) 0.006(2)
C21 0.016(2) 0.015(2) 0.015(2) -0.0011(19) -0.0012(18) -0.0044(18)
C22 0.019(3) 0.014(2) 0.022(3) 0.0009(19) 0.002(2) -0.001(2)
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C5 S1 C6 . . 102.4(3) ?
O1 N1 C1 . . 119.5(4) ?
O1 N1 C5 . . 118.4(5) ?
C1 N1 C5 . . 122.1(5) ?
N1 C1 C2 . . 120.0(5) ?
N1 C1 H1 . . 120.0 ?
C2 C1 H1 . . 120.0 ?
C1 C2 C3 . . 119.8(5) ?
C1 C2 H2 . . 120.1 ?
C3 C2 H2 . . 120.1 ?
C2 C3 C4 . . 118.8(5) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C5 C4 C3 . . 120.5(5) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
N1 C5 C4 . . 118.8(5) ?
N1 C5 S1 . . 112.8(4) ?
C4 C5 S1 . . 128.4(4) ?
C7 C6 S1 . . 117.0(4) ?
C7 C6 H6A . . 108.0 ?
S1 C6 H6A . . 108.0 ?
C7 C6 H6B . . 108.0 ?
S1 C6 H6B . . 108.0 ?
H6A C6 H6B . . 107.3 ?
C8 C7 C16 . . 119.7(5) ?
C8 C7 C6 . . 117.8(5) ?
C16 C7 C6 . . 122.5(5) ?
C7 C8 C9 . . 121.7(5) ?
C7 C8 H8 . . 119.1 ?
C9 C8 H8 . . 119.1 ?
C10 C9 C14 . . 119.5(5) ?
C10 C9 C8 . . 122.3(5) ?
C14 C9 C8 . . 118.2(5) ?
C11 C10 C9 . . 120.4(6) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C12 . . 120.1(6) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C13 C12 C11 . . 121.1(6) ?
C13 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
C12 C13 C14 . . 119.9(6) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C15 C14 C9 . . 119.2(5) ?
C15 C14 C13 . . 121.9(5) ?
C9 C14 C13 . . 118.9(5) ?
C16 C15 C14 . . 121.3(5) ?
C16 C15 H15 . . 119.3 ?
C14 C15 H15 . . 119.3 ?
C15 C16 C7 . . 119.8(5) ?
C15 C16 H16 . . 120.1 ?
C7 C16 H16 . . 120.1 ?
C18 C17 C22 . . 116.5(5) ?
C18 C17 I1 . . 122.3(4) ?
C22 C17 I1 . . 121.2(4) ?
F1 C18 C17 . . 118.6(5) ?
F1 C18 C19 . . 118.3(5) ?
C17 C18 C19 . . 123.1(5) ?
C18 C19 C20 . . 117.4(5) ?
C18 C19 I2 . . 121.1(4) ?
C20 C19 I2 . . 121.5(4) ?
F2 C20 C21 . . 119.1(5) ?
F2 C20 C19 . . 118.4(5) ?
C21 C20 C19 . . 122.6(5) ?
C20 C21 C22 . . 116.9(5) ?
C20 C21 I3 . . 123.0(4) ?
C22 C21 I3 . . 120.0(4) ?
F3 C22 C21 . . 118.2(5) ?
F3 C22 C17 . . 118.4(5) ?
C21 C22 C17 . . 123.4(5) ?
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
I1 C17 . 2.093(5) ?
I2 C19 . 2.069(5) ?
I3 C21 . 2.079(5) ?
S1 C5 . 1.741(6) ?
S1 C6 . 1.802(5) ?
F1 C18 . 1.349(6) ?
F2 C20 . 1.343(6) ?
F3 C22 . 1.343(6) ?
O1 N1 . 1.324(6) ?
N1 C1 . 1.350(8) ?
N1 C5 . 1.358(7) ?
C1 C2 . 1.382(8) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.389(9) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.390(9) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.387(8) ?
C4 H4 . 0.9500 ?
C6 C7 . 1.522(7) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.370(8) ?
C7 C16 . 1.418(8) ?
C8 C9 . 1.421(8) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.414(8) ?
C9 C14 . 1.420(8) ?
C10 C11 . 1.375(9) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.406(10) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.370(9) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.426(8) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.412(8) ?
C15 C16 . 1.375(8) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.377(7) ?
C17 C22 . 1.393(8) ?
C18 C19 . 1.387(8) ?
C19 C20 . 1.393(8) ?
C20 C21 . 1.379(8) ?
C21 C22 . 1.389(8) ?
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
O1 N1 C1 C2 . . . . 175.9(5) ?
C5 N1 C1 C2 . . . . -2.4(8) ?
N1 C1 C2 C3 . . . . -0.8(8) ?
C1 C2 C3 C4 . . . . 2.3(8) ?
C2 C3 C4 C5 . . . . -0.8(8) ?
O1 N1 C5 C4 . . . . -174.5(4) ?
C1 N1 C5 C4 . . . . 3.8(7) ?
O1 N1 C5 S1 . . . . 7.0(6) ?
C1 N1 C5 S1 . . . . -174.7(4) ?
C3 C4 C5 N1 . . . . -2.2(8) ?
C3 C4 C5 S1 . . . . 176.1(4) ?
C6 S1 C5 N1 . . . . 177.9(4) ?
C6 S1 C5 C4 . . . . -0.5(6) ?
C5 S1 C6 C7 . . . . 85.0(5) ?
S1 C6 C7 C8 . . . . 162.4(4) ?
S1 C6 C7 C16 . . . . -17.6(7) ?
C16 C7 C8 C9 . . . . 1.4(8) ?
C6 C7 C8 C9 . . . . -178.6(5) ?
C7 C8 C9 C10 . . . . -179.9(5) ?
C7 C8 C9 C14 . . . . -0.2(8) ?
C14 C9 C10 C11 . . . . 1.0(9) ?
C8 C9 C10 C11 . . . . -179.3(5) ?
C9 C10 C11 C12 . . . . 0.1(9) ?
C10 C11 C12 C13 . . . . -0.7(9) ?
C11 C12 C13 C14 . . . . 0.1(9) ?
C10 C9 C14 C15 . . . . 178.9(5) ?
C8 C9 C14 C15 . . . . -0.8(8) ?
C10 C9 C14 C13 . . . . -1.6(8) ?
C8 C9 C14 C13 . . . . 178.7(5) ?
C12 C13 C14 C15 . . . . -179.5(6) ?
C12 C13 C14 C9 . . . . 1.0(8) ?
C9 C14 C15 C16 . . . . 0.5(9) ?
C13 C14 C15 C16 . . . . -179.0(5) ?
C14 C15 C16 C7 . . . . 0.8(9) ?
C8 C7 C16 C15 . . . . -1.7(9) ?
C6 C7 C16 C15 . . . . 178.3(5) ?
C22 C17 C18 F1 . . . . -179.8(5) ?
I1 C17 C18 F1 . . . . 3.3(7) ?
C22 C17 C18 C19 . . . . -0.3(8) ?
I1 C17 C18 C19 . . . . -177.2(4) ?
F1 C18 C19 C20 . . . . 179.4(5) ?
C17 C18 C19 C20 . . . . -0.1(8) ?
F1 C18 C19 I2 . . . . 0.9(7) ?
C17 C18 C19 I2 . . . . -178.6(4) ?
C18 C19 C20 F2 . . . . 179.2(5) ?
I2 C19 C20 F2 . . . . -2.3(7) ?
C18 C19 C20 C21 . . . . -0.5(8) ?
I2 C19 C20 C21 . . . . 178.0(4) ?
F2 C20 C21 C22 . . . . -178.3(5) ?
C19 C20 C21 C22 . . . . 1.5(8) ?
F2 C20 C21 I3 . . . . -0.1(7) ?
C19 C20 C21 I3 . . . . 179.6(4) ?
C20 C21 C22 F3 . . . . 179.1(5) ?
I3 C21 C22 F3 . . . . 0.8(7) ?
C20 C21 C22 C17 . . . . -1.9(8) ?
I3 C21 C22 C17 . . . . 179.9(4) ?
C18 C17 C22 F3 . . . . -179.6(5) ?
I1 C17 C22 F3 . . . . -2.7(7) ?
C18 C17 C22 C21 . . . . 1.3(8) ?
I1 C17 C22 C21 . . . . 178.3(4) ?

_cod_database_fobs_code 2312678