#------------------------------------------------------------------------------
#$Date: 2024-02-05 13:05:51 +0100 (Mon, 05 Feb 2024) $
#$Revision: 289685 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022983.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_2022983
loop_
_publ_author_name
'Sadikhova, Nurlana D.'
'Atioğlu, Zeliha'
'Guliyeva, Narmina A.'
'Shelukho, Evgeniya R.'
'Polyanskaya, Darya K.'
'Khrustalev, Victor N.'
'Akkurt, Mehmet'
'Bhattarai, Ajaya'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-benzyl-2-[bis(1<i>H</i>-pyrrol-2-yl)methyl]thiophene.
;
_journal_coeditor_code           JY2043
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              72
_journal_page_last               77
_journal_paper_doi               10.1107/S2056989023010800
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C20 H18 N2 S'
_chemical_formula_moiety         'C20 H18 N2 S'
_chemical_formula_sum            'C20 H18 N2 S'
_chemical_formula_weight         318.42
_chemical_name_systematic
;
3-Benzyl-2-[bis(1<i>H</i>-pyrrol-2-yl)methyl]thiophene
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.74413(3)
_cell_length_b                   7.74413(3)
_cell_length_c                   53.4131(3)
_cell_measurement_reflns_used    21419
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.7
_cell_measurement_theta_min      3.3
_cell_volume                     3203.27(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2016/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            25893
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.958
_diffrn_reflns_theta_min         3.310
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.232
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1866 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.003(10)
_refine_ls_extinction_coef       0.00026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5429
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0493P)^2^+0.7104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                5366
_reflns_number_total             5429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2043sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022983.cif.'
_cod_database_code               2022983
_cod_database_fobs_code          2022983
_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   0.740
_shelx_estimated_absorpt_t_max   0.815
_shelx_hkl_file
;
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   0   0   3 19.8221 13.3736  27
   0   0   4 28858.7 805.348  26
   0   0   4 30019.1 808.323  27
   0   0   5 4.72122 14.8653  26
   0   0   5 23.4891 18.8547  27
   0   0   5 11.8739 9.08552  23
   0   0   6 56.5907 26.0746  26
   0   0   6 16.8913 19.9539  27
   0   0   7 65.9590 31.1706  26
   0   0   7 6.56253 19.3630  27
   0   0   7 96.9781 22.0572  23
   0   0   8 26111.7 708.854  23
   0   0   8 25496.1 803.246  26
   0   0   8 25955.7 804.635  27
   0   0   9 8.47066 28.2864  26
   0   0   9 8.43385 28.1635  27
   0   0   9 17.8287 18.6182  23
   0   0  10 75.3757 51.3954  26
   0   0  10 9.38100 36.1982  27
   0   0  10 79.1687 25.7300  23
   0   0  11 62.2399 48.9875  26
   0   0  11 20.6565 39.8253  27
   0   0  11 8.70011 25.1633  23
   0   0  12 23526.9 683.047  23
   0   0  12 23561.3 816.717  26
   0   0  12 23187.8 813.923  27
   0   0  13 24.6211 45.4461  26
   0   0  13 61.2708 52.8262  27
   0   0  13 5.12289 22.8107  23
   0   0  14 26.6156 41.8981  26
   0   0  14 26.4937 36.1196  27
   0   0  14 16.4790 24.4611  23
   0   0  15 57.1659 50.3082  26
   0   0  15 128.097 65.3225  27
   0   0  15 11.7133 25.2587  23
   0   0  16 11250.6 411.395  23
   0   0  16 12074.3 562.475  26
   0   0  16 11977.8 557.328  27
   0   0  17 48.9588 48.0703  26
   0   0  17 97.5890 57.2579  27
   0   0  17 32.6076 25.1676  23
   0   0  18-17.3238 43.1310  26
   0   0  18 86.3381 60.7881  27
   0   0  18 74.8945 34.7464  23
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   0   0  21 41.1988 51.2923  26
   0   0  21 67.1367 35.2609  23
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   0   0  22 30.3935 25.3844  23
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   0   0  23 45.7299 67.3652  26
   0   0  23 76.5235 39.0864  23
   0   0  23 226.813 97.7962  27
   0   0  24 200680. 5331.30  26
   0   0  24 190776. 4907.30  23
   0   0  24 199417. 5320.60  27
   0   0  25 125.671 92.8677  26
   0   0  25 166.755 50.0678  23
   0   0  25 200.518 118.427  27
   0   0  26 26.4323 65.7860  26
   0   0  26 7.41481 21.8371  23
   0   0  26 26.3592 65.6041  27
   0   0  27 55.2703 75.3455  26
   0   0  27 14.2642 19.4513  23
   0   0  27 110.274 86.7911  27
   0   0  28 51271.5 1888.81  27
   0   0  28 55195.1 1928.63  26
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   0   0  29 120.979 95.3012  26
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   0   0  31-32.9160 89.7451  27
   0   0  31-32.9458 82.0003  26
   0   0  32 34.1795 76.1205  27
   0   0  32 273.701 131.933  26
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   0   0  33 35.4709 78.9708  26
   0   0  34-73.9732 130.195  27
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   0   0  35 38.2478 85.1427  27
   0   0  35-38.2644 112.682  26
   0   0  36 42970.9 1790.09  27
   0   0  36 40160.7 1754.00  26
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   0   0  39-43.8418 97.5959  27
   0   0  39 87.6501 129.058  26
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   0   0  40 39951.3 1174.19  12
   0   0  40 38104.4 1139.61  10
   0   0  40 36919.7 1731.95  27
   0   0  40 35183.8 1707.72  26
   0   0  41 88.1263 64.9606  14
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   0   0  41 171.726 59.0760  18
   0   0  41 147.754 65.8946  10
   0   0  41 321.723 161.801  26
   0   0  41 124.021 70.0476  12
   0   0  42 31.7044 57.6265  12
   0   0  42 47.4114 117.999  27
   0   0  42-47.3651 117.884  26
   0   0  42 16.5742 42.2703  18
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   0   0  43-10.8342 56.5646  12
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   0   0  43 9.55834 60.1853  10
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   0   0  44 10502.8 435.330  19
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   0   0  47-10.0818 65.4327  10
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   0   0  48 7870.78 355.558  19
   0   0  48 7807.15 349.116  18
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   0   0  49 58.7116 58.4494  14
   0   0  49 8.44446 38.7534  18
   0   0  49-17.5158 54.2742  19
   0   0  49 50.9285 160.330  27
   0   0  49 20.0027 59.9473  10
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   0   0  50 77.6163 46.0735  19
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   0   0  50 133.093 56.3498  18
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   0   0  51 233.766 87.7517  10
   0   0  51 352.435 95.0139  14
   0   0  51 338.205 78.2950  18
   0   0  52 123169. 3299.90  14
   0   0  52 123161. 3224.15  18
   0   0  52 126927. 3270.69  10
   0   0  53 425.407 99.8808  14
   0   0  53 422.251 94.5283  10
   0   0  53 397.669 80.6395  18
   0   0  54 84.1978 57.4263  14
   0   0  54 81.8124 52.6147  10
   0   0  54 90.1764 50.9195  18
   0   0  55 10.0904 43.4988  14
   0   0  55-8.75326 55.9688  10
   0   0  55 35.9774 40.8389  18
   0   0  56 240.212 75.7580  14
   0   0  56 150.807 64.0909  10
   0   0  56 184.924 56.7169  18
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   0   0  58 76.8759 53.7961  14
   0   0  58 30.0960 49.5601  10
   0   0  59 326.392 75.9668  14
   0   0  59 220.447 65.2222  11
   0   0  59 246.851 71.3641  10
   0   0  60 77541.5 2082.52  14
   0   0  60 74561.9 2062.61  11
   0   0  61 239.637 59.6522  14
   0   0  61 290.337 64.2221  10
   0   0  61 309.085 66.2039  11
   0   0  62 78.2885 41.9272  14
   0   0  62 82.8947 46.0912  10
   0   0  62 143.824 50.0676  11
   0   0  63 198.590 52.2533  14
   0   0  63 169.071 49.9938  10
   0   0  63 160.554 48.0723  11
   0   0  64 56991.1 1486.52  11
   0   0  64 59891.1 1487.61  10
   0   0  65 206.973 41.8514  14
   0   0  65 151.121 42.9717  11
   0   0  65 271.069 50.3226  10
   0   0  66 90.0020 30.8966  11
   0   0  67 23.8644 22.4841  11
   0  -1  -2 151608. 3822.56  23
   0  -1  -1 40591.9 1125.77  23
   0  -1   0 4367.86 212.764  23
   0  -1   1 39577.7 1114.07  23
   0  -1   2 148806. 3665.50  27
   0   1   2 146747. 3660.96  27
   0  -1   2 150518. 3666.24  26
   0   1   2 148412. 3661.32  26
   0  -1   2 159416. 3801.75  23
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   0   1   3 67892.4 1722.39  27
   0  -1   3 67469.5 1725.88  27
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   0   1   4 10951.3 348.518  26
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   0  -1   7 31426.5 902.940  27
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   0  -1   8 45757.9 1293.12  27
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   0  -1   8 44392.1 1293.31  26
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  -1   0   8 46712.4 1336.71  24
   0  -1   9 2649.65 187.690  27
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   0  -1  11 96994.3 2597.75  27
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   0  -1  13 12643.4 547.482  27
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   0   1  13 11927.4 533.142  26
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   0   1  14 19730.3 770.170  27
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   1   0  14 20803.7 817.162  26
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   4  -2   4 111058. 3426.23  23
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   4  -2   5 4799.59 476.471  23
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   4  -2  25 9662.54 845.775  23
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   4  -2  27 3352.24 509.055  27
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   4  -2  27 3385.26 501.714  23
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   2   4  31 35455.9 1003.30  11
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   4  -2  31 33258.5 1086.41   3
   4  -2  31 29571.3 1712.91  26
   4  -2  31 32389.0 1765.66  27
   4  -2  31 34754.1 1096.76   5
   4  -2  32 9013.39 432.444   5
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   4  -2  33 4562.97 638.582  27
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  -4   1   7 45990.6 1712.28  24
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  -4   1   8 14650.6 854.027  24
  -1  -4   9 2694.07 174.100  25
  -4   1   9 2662.72 353.564  24
  -1  -4  10 22374.5 708.169  25
  -4   1  10 22083.4 1108.56  24
  -1  -4  11 78120.6 2071.38  25
  -4   1  11 76464.3 2630.22  24
  -1  -4  12 115105. 2975.14  25
  -4   1  12 114230. 3606.89  24
  -1  -4  13 10130.6 393.253  25
  -4   1  13 10299.1 749.125  24
  -1  -4  14 16565.5 559.058  25
  -4   1  14 16358.7 977.971  24
  -1  -4  15 22380.0 709.887  25
  -4   1  15 23862.3 1223.37  24
  -1  -4  16 28454.7 862.982  25
  -4   1  16 30007.9 1426.82  24
  -1  -4  17 9261.60 368.508  25
  -4   1  17 9724.51 757.138  24
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   4  -1  21 2402.82 376.556  23
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   4  -1  22 9527.99 764.388  23
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   4  -1  23 6337.05 680.012  27
   4  -1  23 7853.85 746.397  26
   4  -1  23 8058.30 712.454  23
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   4  -1  24 15913.9 1111.30  27
   4  -1  24 16420.3 1129.59  26
   4  -1  24 17781.2 1106.76  23
   4  -1  25 692.738 219.003  23
   4  -1  25 892.317 274.758  27
   4  -1  25 994.379 297.702  26
   4  -1  26 29639.8 1591.29  26
   4  -1  26 30026.4 1506.56  23
   4  -1  27 5856.74 671.804  27
   4  -1  27 5835.06 666.620  26
   4  -1  27 5864.21 632.718  23
   4  -1  28 792.654 268.286  27
   4  -1  28 1186.10 315.113  26
   4  -1  28 822.235 253.481  23
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   4  -1  28 915.538 101.579  17
   4  -1  29 3137.60 464.826  23
   4  -1  29 2377.21 452.291  27
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   1   4  29 3131.29 190.048  11
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   4  -1  29 3008.07 186.398  17
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   4  -1  30 6996.35 306.463  17
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   4  -1  30 6409.11 350.096   3
   4  -1  30 6315.58 347.839   5
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   4  -1  30 5625.05 698.975  26
   4  -1  30 6110.47 736.665  27
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   4  -1  30 6547.40 680.244  23
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   1   4  30 6654.69 301.007  11
   4  -1  31 11275.5 909.344  23
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   1   4  31 11835.5 438.688  11
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   4  -1  31 11429.8 434.310  17
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   4  -1  31 11605.3 502.946   5
   4  -1  31 11117.4 495.670   3
   4  -1  31 10722.5 963.697  27
   4  -1  31 10407.3 955.559  26
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   4  -1  32 1201.81 119.828  17
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   4  -1  32 985.481 140.734   3
   4  -1  32 1040.18 139.511   5
   4  -1  32 617.577 284.771  27
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   1   4  32 1248.26 123.658  11
   4  -1  32 555.662 267.590  26
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   4  -1  32 1263.12 304.109  23
   4  -1  33 35.8736 59.5393   5
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   4  -1  33 50.8360 80.0323  23
   1   4  33 86.5330 54.6990  11
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   4  -1  33 62.8046 171.235  27
   4  -1  33 113.021 55.4896  19
   4  -1  33 68.7123 52.4028  17
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   4  -1  33 36.0531 62.7560   3
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   4  -1  34-63.9265 246.572  26
   4  -1  34 241.389 75.1008   5
   1   4  34 390.507 81.0952  11
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   4  -1  34 356.373 179.319  23
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   4  -1  34 249.824 73.6303  19
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   4  -1  34 454.124 79.7347  17
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   4  -1  34 291.126 88.7925   3
   1   4  34 228.053 70.9882  14
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   4  -1  35 10885.4 900.970  23
   4  -1  35 10662.6 1008.00  27
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   1   4  35 10950.7 470.324  14
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   4  -1  35 11787.4 443.450  17
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   1   4  35 11155.0 438.926  11
   4  -1  35 9989.79 977.505  26
   4  -1  35 11022.1 502.409   5
   4  -1  35 10622.4 498.386   3
   4  -1  36 78534.0 3051.62  23
   4  -1  36 79282.8 3286.88  27
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   1   4  36 82969.4 2279.17  14
   4  -1  36 82065.7 2273.25  19
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   4  -1  36 89094.3 2237.89  17
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   4  -1  36 82538.7 2324.95   3
   4  -1  36 78898.2 3281.83  26
   1   4  36 83907.0 2234.27  11
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   4  -1  36 81980.8 2319.94   5
   4  -1  37 17452.3 682.776   3
   4  -1  37 13978.9 1073.07  23
   4  -1  37 17206.7 1314.40  26
   4  -1  37 16073.2 1263.01  27
   4  -1  37 17818.7 650.275  19
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   4  -1  37 19770.4 622.506  17
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   4  -1  37 18073.8 689.637   5
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   4  -1  38 3927.02 274.929   3
   4  -1  38 3789.53 627.451  26
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   4  -1  38 4394.98 269.173  19
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   4  -1  38 4535.99 242.738  17
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   4  -1  38 4260.11 284.253   5
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   1   4  38 4012.27 261.761  14
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   4  -1  39 2059.34 193.924   3
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   1   4  39 2224.71 168.962  11
   4  -1  39 1723.90 439.328  27
   4  -1  39 1933.70 176.944  19
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   4  -1  39 2230.12 166.991  17
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   4  -1  39 2146.65 196.365   5
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   1   4  39 1804.16 171.675  14
   4  -1  39 1531.63 402.134  26
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   1   4  40 387.155 81.7330  11
   4  -1  40 66.4688 245.452  26
   4  -1  40 235.263 80.9539   5
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   4  -1  40 121.638 61.3412  17
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   4  -1  40 212.741 73.5127   3
   1   4  40 218.254 73.4309  14
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   4  -1  40 338.225 81.7098  19
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   4  -1  41 7376.69 387.358   3
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   1   4  42 1189.64 125.067  11
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   4  -1  43 5160.19 255.611  17
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   1   4  43 5357.05 268.332  11
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   4  -1  43 4719.20 314.526  14
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   4  -1  50 595.523 81.3136  11
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   1   4  57 80.3612 37.8211  14
   1   4  57 104.144 44.3259  22
   4  -1  57 143.237 33.7729  11
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   1   4  58 3133.34 146.127  14
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   1   4  58 3322.14 176.136  22
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   4  -1  58 3174.05 127.168  11
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   0  -4 -17 10158.7 397.823  25
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   0  -4 -14 14473.8 516.836  25
   0  -4 -13 6224.49 292.429  25
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  -4   0   8 11435.0 721.444  24
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   0  -4   9 17913.2 594.958  25
  -4   0  10 9216.12 654.653  24
   0  -4  10 9011.19 363.628  25
  -4   0  11 25384.4 1198.66  24
   0  -4  11 24372.5 763.087  25
  -4   0  12 9130.03 681.808  24
   0  -4  12 9474.28 375.382  25
  -4   0  13 5135.31 505.256  24
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   3  -4   2 1176.76 250.683  23
  -4  -3   3 10951.4 712.629  24
   3  -4   3 13053.0 859.972  23
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  -4  -3   4 5931.79 293.582  25
   3  -4   4 6581.53 600.614  23
  -4  -3   5 9017.94 651.903  24
  -4  -3   5 9980.31 412.172  25
  -4  -3   6 12150.1 467.185  25
   3  -4   6 13552.1 904.026  23
  -4  -3   7 1945.15 307.335  24
  -4  -3   7 2368.71 173.533  25
   3  -4   7 2166.52 363.360  23
  -4  -3   8 7093.54 577.847  24
  -4  -3   8 6975.79 323.136  25
   3  -4   8 6657.09 634.558  23
  -4  -3   9 75835.7 2643.40  24
  -4  -3   9 81467.4 2156.15  25
   3  -4   9 78676.7 2847.35  23
  -4  -3  10 6942.10 587.834  24
  -4  -3  10 7643.23 341.060  25
   3  -4  10 7248.78 673.511  23
  -4  -3  11 28148.2 1329.21  24
  -4  -3  11 29379.7 902.902  25
   3  -4  11 28847.1 1471.01  23
  -4  -3  12 3132.09 402.010  24
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   3  -4  12 3232.90 468.032  23
  -4  -3  13 42971.7 1771.65  24
  -4  -3  13 43969.9 1259.07  25
   3  -4  13 41120.7 1893.24  23
  -4  -3  14 15841.2 960.370  24
  -4  -3  14 15194.8 549.747  25
   3  -4  14 14301.4 1018.90  23
  -4  -3  15 101668. 3372.38  24
  -4  -3  15 102373. 2704.98  25
   3  -4  15 105588. 3565.81  23
  -4  -3  16 754.562 217.607  24
  -4  -3  16 899.004 107.789  25
   3  -4  16 974.874 266.649  23
   4   3  17 2245.20 385.822  27
   4   3  17 3248.17 452.729  26
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   3  -4  17 2480.35 418.420  23
   4   3  18 2754.00 422.418  26
   4   3  18 2419.00 404.470  27
   3  -4  18 2321.69 406.253  23
  -4  -3  18 2717.85 187.966  25
  -4  -3  19 323.542 73.7753  25
   4   3  19 352.085 169.901  26
   4   3  19 529.534 202.686  27
   4   3  20 8076.50 410.426   5
   4   3  20 8266.64 414.794   3
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   4   3  20 7071.04 691.672  27
   4   3  20 6649.92 664.299  26
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   4   3  21 1633.86 179.246   3
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   4   3  21 1283.92 296.329  26
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   4   3  21 1873.86 189.931   5
   4   3  21 2298.48 395.361  27
   4   3  22 13231.1 974.693  27
   4   3  22 12398.9 942.569  26
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   3  -4  22 13581.9 539.714  25
   3  -4  22 14440.1 1069.41  23
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   3  -4  22 13700.6 484.712  17
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   4   3  22 14484.2 599.844   5
  -4  -3  22 14496.6 587.182  13
   4   3  22 14102.0 595.347   3
   3  -4  23 6428.81 328.068  25
   3  -4  23 6731.51 713.813  23
   3  -4  23 5820.37 334.333   1
   3  -4  23 6627.93 331.828   5
  -4  -3  23 6273.36 370.083   9
   3  -4  23 6211.28 283.361  17
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  -4  -3  23 6577.57 308.174  25
   4   3  23 6922.30 683.552  26
   4   3  23 6032.68 644.872  27
   3  -4  23 6082.18 322.636   3
   3  -4  24 3952.79 244.231  25
   3  -4  24 3906.27 552.660  23
   3  -4  24 3962.05 264.769   1
   3  -4  24 4139.56 253.775   5
  -4  -3  24 3975.58 287.845   9
   3  -4  24 3867.50 213.671  17
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  -4  -3  24 3860.75 226.622  25
   4   3  24 4060.88 531.052  27
   4   3  24 4054.74 535.822  26
   3  -4  24 4014.92 251.963   3
  -4  -3  25 20020.0 780.955   9
   3  -4  25 19714.1 656.415  17
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  -4  -3  25 21815.3 781.951  13
   3  -4  25 20665.2 747.936   1
   4   3  25 18482.9 1216.00  27
   4   3  25 20264.1 1257.61  26
   3  -4  25 19927.2 1302.36  23
   3  -4  25 20984.9 717.184   5
   3  -4  25 20707.4 715.874   3
  -4  -3  26 4341.54 304.251   9
   3  -4  26 4216.93 225.900  17
  -4  -3  26 4054.27 252.303  16
  -4  -3  26 4296.94 296.503  13
   3  -4  26 4394.15 281.921   1
   4   3  26 4557.39 572.462  27
   4   3  26 4562.33 567.481  26
   3  -4  26 3984.61 557.220  23
   3  -4  26 3808.22 246.650   5
   3  -4  26 3879.40 249.333   3
   3  -4  27 108.833 52.9189   5
   4   3  27 180.196 83.1499   5
   3  -4  27 154.476 68.8057   1
   3  -4  27 159.511 63.8316   3
   4   3  27 51.4206 214.173  27
   3  -4  27 169.548 125.853  23
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   3  -4  27 131.560 54.0655  17
  -4  -3  27 191.536 70.7851  16
  -4  -3  27 187.458 86.9654  13
   4   3  27 41.5980 70.8037   3
   4   3  27-51.5377 214.660  26
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   3  -4  28 1922.20 170.863   5
   4   3  28 1564.86 351.486  27
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   3  -4  28 1879.83 393.645  23
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   3  -4  28 1904.70 170.806   3
   4   3  28 1920.07 204.594   3
   3  -4  28 1856.73 149.508  17
  -4  -3  28 2093.44 178.721  16
   4   3  28 1779.82 380.495  26
   3  -4  28 1907.88 188.547   1
   4   3  28 1947.43 202.735   5
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   4   3  29 452.687 108.300   5
   3  -4  29 462.745 88.1036   5
   4   3  29 369.797 203.876  27
   3  -4  29 228.853 191.241  23
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  -4  -3  29 472.696 106.117   9
   3  -4  29 295.076 65.2736  17
  -4  -3  29 369.943 92.3598  16
   3  -4  29 416.236 85.8891   3
   3  -4  29 338.522 86.6074   1
   4   3  29 106.157 177.452  26
   4   3  29 325.427 97.4724   3
   3  -4  30 3096.86 194.139  17
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   3  -4  30 3321.48 246.547   1
   4   3  30 1975.92 418.540  27
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   4   3  30 2200.19 441.213  26
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   3  -4  30 3331.72 520.866  23
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   3  -4  31 1542.79 135.658  17
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   3  -4  31 1247.24 152.339   1
   4   3  31 915.696 282.941  27
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   3  -4  31 1492.50 351.352  23
   4   3  31 919.762 284.183  26
   3  -4  32 2778.14 183.578  17
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   3  -4  32 2317.99 210.854   1
   4   3  32 1897.12 404.260  27
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   4   3  32 2231.66 427.930  26
   3  -4  32 2175.50 426.539  23
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   3  -4  33 57165.7 1494.91  18
   3  -4  33 54977.5 1500.39  17
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   3  -4  33 53574.3 1596.59   1
   4   3  33 47279.4 2244.95  27
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   4   3  33 47915.9 2259.45  26
   3  -4  33 51968.4 2361.02  23
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  -4  -3  33 54461.9 1649.89   9
   3  -4  34 5315.31 259.790  18
   3  -4  34 4884.14 257.525  17
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   3  -4  34 4774.08 303.640   1
   4   3  34 4728.80 604.026  27
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   4   3  34 4921.88 613.664  26
   3  -4  34 4502.39 265.320  10
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   3  -4  34 3734.66 571.717  23
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   3  -4  35 1827.20 184.532   1
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   3  -4  35 1803.45 162.239  10
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   3  -4  35 1761.20 146.168  18
   3  -4  35 1993.10 156.652  17
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   3  -4  36 4290.92 287.498   1
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   3  -4  36 4900.83 250.230  18
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   3  -4  36 5044.14 258.939  17
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   3  -4  37 4713.76 266.915  10
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   4   3  37 4591.60 325.542  14
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   3  -4  37 4901.24 255.769  17
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   3  -4  38 10076.2 414.360  10
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   4   3  38 9674.81 494.145  14
   3  -4  38 10509.9 395.456  18
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   3  -4  38 9809.26 395.970  17
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   3  -4  39 1995.44 166.069  10
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   4   3  39 1923.91 209.944  14
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   3  -4  41 2693.41 189.921  10
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   4   3  42 203.917 85.7305  14
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   3  -4  42 283.345 64.0766  18
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   3  -4  43 3732.66 211.816  10
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   3  -4  49 7763.83 291.365  17
   4   3  50 53.2088 52.2303  14
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   4   3  51 10660.7 424.725  14
   3  -4  51 10531.5 349.466  10
   3  -4  51 11356.0 370.518  17
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   4   3  52 610.235 93.5629  14
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   3  -4  52 756.227 70.2381  10
   3  -4  52 809.377 78.0189  17
   3  -4  53 7800.61 260.920  10
   4   3  53 7924.12 329.331  14
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   3  -4  53 8702.06 290.984  17
   4   3  53 7867.71 330.847  22
   4   3  54 3182.02 180.776  22
   3  -4  54 3549.04 155.165  17
   3  -4  54 3277.77 169.250  19
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   4   3  54 3204.43 181.267  14
   4   3  55 273.020 56.5534  14
   4   3  55 317.249 56.6832  22
   3  -4  55 376.290 48.1503  17
   3  -4  55 274.192 48.1241  19
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   4   3  56 1671.21 109.447  22
   3  -4  56 1648.45 101.599  19
   4   3  56 1686.53 110.372  14
   3  -4  57 504.909 50.6278  11
   3  -4  57 652.329 56.5559  19
   4   3  57 534.489 56.4352  14
   3  -4  58 347.865 36.9392  11
   4   3  58 347.856 40.3969  14
   3  -4  58 424.255 40.7937  19
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  -4  -4 -23 444.163 82.9908  25
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  -4  -4 -21 23552.9 793.546  25
  -4  -4 -20 15699.9 658.957   7
  -4  -4 -20 16447.9 602.432  25
  -4  -4 -19 8590.54 447.727   7
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  -4  -4 -18 33967.4 1142.03   7
  -4  -4 -18 34937.2 1074.26  25
  -4  -4 -17 32710.9 1100.39   7
  -4  -4 -17 32867.2 1034.65  25
  -4  -4 -16 8095.52 434.634   7
  -4  -4 -16 8881.63 403.889  25
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  -4  -4 -15 30802.4 977.080  25
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  -4  -4 -14 75244.8 2080.05  25
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   4  -4  -6 36516.9 1631.66  23
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   4  -4  -5 6250.66 595.349  23
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   4  -4  -4 8602.83 717.094  23
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   4  -4  -3 17435.4 1071.13  23
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   4  -4  -2 22737.2 1270.08  23
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   4  -4  -1 21653.2 1237.78  23
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   4  -4   0 9387.30 781.035  23
   4  -4   1 21901.3 1239.42  23
   4  -4   2 23503.4 1298.63  23
   4  -4   3 18699.8 1144.20  23
   4  -4   4 9114.78 793.924  23
   4  -4   5 8053.18 744.039  23
  -4  -4   5 7834.84 376.097  25
   4  -4   6 31646.3 1627.31  23
  -4  -4   6 34404.2 1063.20  25
   4  -4   7 8276.37 766.211  23
  -4  -4   7 10044.2 436.736  25
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   4  -4   8 1294.45 310.041  23
   4  -4   9 10324.4 865.499  23
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   4  -4  10 2518.59 203.582   1
   4  -4  10 2520.65 425.501  23
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   5   7  -7 609.432 109.775   4
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   3  -7  18 17388.4 632.623   3
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   3  -7  26 12924.9 506.542   1
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   7   3  35 1243.99 116.970  14
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   7   3  38 229.197 52.8170  14
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   7   3  39 1644.06 114.096  14
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   7   3  40 786.341 73.7959  14
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   7   3  41 2751.12 132.609  14
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   7   3  42 16305.6 483.566  14
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   4  -7 -15 1575.25 164.081  25
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   4  -7 -11 7189.89 375.880  25
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   4  -7  -6 4914.00 305.548  25
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   4  -7  -6 4472.45 253.717   1
   4  -7  -5 7579.65 401.243  25
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   4  -7  -3 4376.97 294.748  25
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   4  -7   0 14854.6 622.814  25
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   4  -7   0 15940.4 587.800   1
   4  -7   1 79.7416 54.3762   1
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   4  -7   2 3242.51 225.403   1
   4  -7   3 4812.05 280.966   1
   4  -7   4 165.028 64.1285   1
   4  -7   4 314.476 91.9566  25
   4  -7   5 6894.67 349.226   1
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   4  -7   5 6533.91 367.462  25
   4  -7   6 5011.18 292.761   1
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   4  -7   6 5157.82 302.410   3
   4  -7   6 4469.04 299.695  25
   4  -7   7 612.109 104.317   3
   4  -7   7 546.362 101.429   1
   4  -7   7 465.605 104.664  25
   4  -7   7 500.607 99.3219   5
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   4  -7   8 6342.39 355.827  25
   4  -7   8 6746.56 344.966   1
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   4  -7   8 6849.08 348.163   5
   4  -7   8 6301.64 339.560   3
   4  -7   9 3644.74 245.363   3
   4  -7   9 3973.24 269.366  25
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   4  -7   9 3812.18 249.584   5
   4  -7   9 3661.59 247.014   1
   4  -7  10 1101.34 134.530   3
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   4  -7  10 1254.90 143.569   1
   4  -7  11 5704.26 315.040   3
   4  -7  11 5845.66 332.798  25
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   4  -7  11 6306.68 325.600   5
   4  -7  11 6633.03 340.057   1
   4  -7  12 2190.54 182.605   3
   4  -7  12 2170.93 197.006  25
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   4  -7  12 2241.23 184.825   5
   4  -7  12 2349.09 194.410   1
   4  -7  13 4631.80 265.634   3
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   4  -7  13 4499.22 278.362  25
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   4  -7  13 4049.13 259.345   1
   4  -7  13 3834.68 244.642   5
   4  -7  14 2175.39 187.559   1
   4  -7  14 2278.90 196.324  25
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   4  -7  14 2449.61 189.373   3
   4  -7  14 2289.59 183.915   5
   4  -7  15 1427.50 151.637   1
   4  -7  15 1557.79 156.143  25
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   4  -7  15 1176.11 134.716   3
   4  -7  15 1212.81 134.887   5
   4  -7  16 26804.5 858.973   1
   4  -7  16 25437.1 842.498  25
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   4  -7  16 24984.7 821.538   3
   4  -7  16 25016.4 820.189   5
   4  -7  17 1754.80 165.218   1
   4  -7  17 1735.26 161.935  25
   4  -7  17 1790.71 157.347   3
   4  -7  17 1922.98 162.266   5
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   4  -7  18 2006.59 162.783   5
   4  -7  18 2056.43 163.977   3
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   4  -7  18 1955.97 175.920   1
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   4  -7  19 1185.07 121.678   5
   4  -7  19 1170.42 122.596   3
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   4  -7  19 1455.62 149.835   1
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   4  -7  20 6736.39 338.016   1
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   4  -7  21 279.353 77.1930   1
  -7  -4  21 262.090 71.4012   9
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   4  -7  22 10890.8 439.702   1
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   4  -7  23 2186.37 173.136   1
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   4  -7  24 12393.4 487.205   1
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   4  -7  25 1006.23 113.882   1
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   4  -7  26 786.009 102.550   1
  -7  -4  26 763.434 95.9551   9
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   7   4  28 1606.40 125.491  14
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   7   4  29 4383.21 215.034  14
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   7   4  30 2599.18 151.219  14
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  -7  -4  31 415.777 65.9265  21
   7   4  31 409.392 58.7112  14
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   7   4  32 1971.35 119.462  14
   7   4  33 1431.06 95.2041  14
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   7   4  34 1528.56 92.2207  14
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   7   4  35 856.849 62.2243  14
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  -7  -4  36 6136.96 214.714  16
  -4   7  37 1895.27 105.405  15
  -4   7  38 619.508 55.3812  15
   4  -7  38 533.908 47.7210  19
  -4   7  39 2550.14 110.296  15
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  -7  -5 -31 1536.30 96.7322   7
  -7  -5 -30 1108.37 87.7805   7
  -7  -5 -29 741.937 76.7363   7
  -7  -5 -28 1366.19 109.553   7
  -7  -5 -27 890.759 92.0149   7
  -7  -5 -26 1943.52 139.135   7
  -7  -5 -25 1971.53 144.784   7
  -7  -5 -24 8228.01 340.576   7
   5  -7 -23 4047.05 175.191   5
   5  -7 -23 3972.86 174.978   3
   5  -7 -22 3116.75 157.243   5
  -7  -5 -22 3571.94 208.407   7
   5  -7 -22 3167.65 158.198   3
   7   5 -21 19418.2 619.031   4
   5  -7 -21 20544.6 616.071   5
   5  -7 -21 20644.6 617.514   3
   7   5 -20 10160.1 383.937   4
   5  -7 -20 10836.0 378.412   5
   5  -7 -20 10719.4 376.878   3
  -7  -5 -20 10928.9 427.720   7
   5  -7 -19 12531.2 426.983   3
   5  -7 -19 12004.4 430.420  25
   5  -7 -19 12539.7 425.710   5
   7   5 -19 11541.0 436.229   4
   5  -7 -18 314.619 62.0137   5
   5  -7 -18 324.555 67.0210  25
   7   5 -18 457.682 80.9624   4
   5  -7 -18 360.989 66.6415   3
   5  -7 -17 307.289 63.8227   5
   5  -7 -17 346.738 69.5158  25
   7   5 -17 246.610 74.4088   4
   5  -7 -17 250.621 60.4907   3
   7   5 -16 2203.14 173.228   4
   5  -7 -16 2613.64 167.753   5
   5  -7 -16 2414.42 163.307   3
   5  -7 -16 2144.35 162.898  25
   5  -7 -15 8887.76 357.447   5
   7   5 -15 8881.68 386.807   4
   5  -7 -15 8880.05 358.175   3
   5  -7 -15 8417.96 365.414  25
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   5  -7 -14 342.884 73.0204   5
   5  -7 -14 184.188 59.2050  25
   5  -7 -14 180.480 58.8614   3
  -7  -5 -14 284.389 78.6335   7
   5  -7 -13 3433.82 208.648   5
   5  -7 -13 3651.03 215.464   3
   5  -7 -13 3350.61 218.728  25
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   5  -7 -12 12857.0 473.578   5
   5  -7 -12 12649.2 471.950   3
   5  -7 -12 11704.5 478.705  25
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   5  -7 -11 2672.79 185.103   5
   5  -7 -11 2605.57 184.042   3
   5  -7 -11 2480.56 190.003  25
  -7  -5 -11 2624.82 196.594   7
   5  -7 -10 301.321 72.4568   5
   5  -7 -10 236.345 70.8874  25
   5  -7 -10 371.510 74.8777   3
  -7  -5 -10 189.789 66.2821   7
   5  -7  -9 2906.49 210.697  25
   5  -7  -9 3292.96 211.277   3
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   4   8   6 3045.01 206.166   4
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   8   0   5 1035.10 130.486   5
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   8   0  10 10174.4 452.298   5
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   8   0  13 2876.50 217.885   5
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   1  -8 -14 38552.7 1166.29  25
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   1  -8 -13 40707.8 1233.86  25
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   1  -8  -5 11910.5 516.062  25
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   1  -8  -4 4005.53 272.499  25
   1  -8  -4 4013.95 263.598   1
   1  -8  -3 2808.09 226.204  25
   1  -8  -3 2885.54 222.275   1
   1  -8  -2 10129.9 476.024  25
   1  -8  -2 11248.3 482.878   1
   1  -8  -1 6554.42 360.038  25
   1  -8  -1 6796.12 358.843   1
   1  -8   0 438.611 98.5106  25
   1  -8   0 500.709 101.965   1
   1  -8   1 6961.72 366.824   1
   1  -8   2 9801.24 452.245   1
   1  -8   3 3590.26 253.533   1
   8   1   4 3945.46 247.245   5
   8   1   4 3788.01 242.485   3
   1  -8   4 4137.23 270.006   1
   8   1   5 11766.6 483.450   5
   1  -8   5 12717.4 525.818  25
   8   1   5 11691.7 483.594   3
   1  -8   5 11587.5 507.617   1
   8   1   6 4665.65 274.088   5
   1  -8   6 4337.99 284.752  25
   8   1   6 4852.52 278.717   3
   1  -8   6 4718.60 291.464   1
   8   1   7 4437.62 267.246   5
   1  -8   7 4645.83 290.139  25
   8   1   7 4179.93 261.569   3
   1  -8   7 4301.58 279.507   1
   8   1   8 1860.21 173.002   5
   1  -8   8 1818.18 175.993  25
   8   1   8 1929.27 174.399   3
   1  -8   8 1958.30 182.569   1
   8   1   9 1104.83 136.175   5
   1  -8   9 1239.64 145.017  25
   8   1   9 1192.12 140.055   3
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   8   1  10 4036.32 260.267   5
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   1  -8  10 4017.02 262.002  25
   8   1  10 4208.92 264.994   3
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   8   1  11 18025.2 665.896   5
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   1  -8  11 18561.9 675.084  25
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   8   1  11 17540.1 662.325   3
  -8  -1  11 18189.4 640.724  13
   8   1  12 4109.43 265.496   5
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   1  -8  12 4111.10 264.140  25
  -8  -1  12 4597.11 231.034  16
  -8  -1  12 4060.75 248.149  13
   8   1  12 4283.83 268.706   3
   1  -8  13 37481.3 1215.72   1
   8   1  13 41158.6 1231.30   5
  -8  -1  13 39705.7 1194.20  13
   1  -8  13 41337.7 1226.05  25
  -8  -1  13 40621.2 1145.01  16
   8   1  13 40255.8 1226.80   3
  -8  -1  13 42068.2 1273.51  12
   1  -8  14 35741.6 1114.85   1
   8   1  14 36835.0 1121.41   5
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   1  -8  14 35512.0 1101.05  25
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   8   1  14 35653.0 1113.60   3
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   8   1  15 11132.2 474.183   5
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   8   1  15 10700.4 468.848   3
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   8   1  16 3003.37 219.576   5
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   8   1  17 2949.11 216.229   3
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   8   1  20 329.538 81.3382   3
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   2  -8 -11 17592.5 651.450  25
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   2  -8  -5 392.213 93.1272  25
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   2  -8  -4 6792.95 360.693  25
   2  -8  -4 7069.49 346.681   1
   2  -8  -3 6488.50 349.224  25
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   2  -8  -2 10838.5 480.285  25
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   2  -8  -1 10883.8 482.616  25
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   2  -8   0 216.872 80.5770  25
   2  -8   0 279.484 79.2167   1
   2  -8   1 10858.2 466.719   1
   2  -8   2 10903.8 468.696   1
   2  -8   3 6644.32 345.327   1
   2  -8   4 5741.30 330.407  25
   2  -8   4 6806.16 344.312   1
   2  -8   5 826.731 122.275  25
   2  -8   5 854.704 122.628   1
   2  -8   6 4537.63 284.218  25
   2  -8   6 4607.35 279.168   1
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   8   2   7 647.457 98.5493   5
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   2  -8   7 779.031 120.003   1
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   8   2   7 682.482 102.837   3
   8   2   8 6687.06 322.496   5
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   2  -8   8 6438.88 337.575   1
   8   2   8 6303.15 315.835   3
   8   2   9 11744.8 469.354   5
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   2  -8   9 11779.5 492.063  25
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   2  -8   9 12180.1 498.014   1
   8   2   9 11666.7 467.785   3
   8   2  10 5571.65 299.740   5
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   2  -8  10 6186.52 325.063  25
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   2  -8  10 6166.53 325.624   1
   8   2  10 5644.02 300.014   3
   8   2  11 16475.8 610.752   5
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   2  -8  11 17168.9 631.615  25
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   2  -8  11 17577.0 638.419   1
   8   2  11 16864.3 613.403   3
   8   2  12 3566.35 232.145   5
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   2  -8  12 3569.94 237.575  25
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   8   2  12 3395.49 226.800   3
   8   2  13 1683.82 154.816   5
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   8   2  13 1418.54 145.170   3
   8   2  14 2421.36 187.578   5
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   2  -8  14 2330.36 190.678   1
   8   2  14 2354.51 187.533   3
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   2  -8  15 5057.95 275.608  25
   8   2  15 5205.20 283.075   3
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   8   2  15 4933.00 277.432   5
   8   2  16 1379.10 141.418   5
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   8   2  16 1172.42 132.224   3
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   8   2  17 967.768 119.414   3
   8   2  17 1005.23 122.107   5
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   8   2  18 460.513 87.0191   3
   8   2  18 469.911 88.2533   5
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   8   2  19 81.8202 57.2770   3
   8   2  19 90.9472 57.2995   5
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   2  -8  31 8839.97 314.973  10
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   2  -8  32 6087.85 234.040  10
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   2  -8  33 3341.45 148.973  10
   8   2  33 3959.42 188.292  14
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   8   2  34 3895.33 179.279  14
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   8   2  35 3083.61 153.328  14
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   8   2  36 188.243 38.4583  14
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   8   2  37 3035.19 136.240  14
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   3  -8 -29 6425.92 220.770   3
   3  -8 -29 6195.06 218.339   5
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   3  -8 -19 698.212 87.2104  25
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   3  -8 -18 5793.40 273.893  25
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   3  -8 -17 691.801 89.9707  25
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   3  -8 -16 1049.90 112.639  25
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   3  -8 -15 6876.35 315.889  25
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   3  -8 -14 4544.99 252.910  25
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   3  -8 -13 3072.31 207.722  25
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   3  -8 -12 2674.96 163.048   1
   3  -8 -12 2908.67 200.766  25
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   3  -8 -11 21528.4 678.485   1
   3  -8 -11 22704.6 746.021  25
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   3  -8 -10 5060.40 244.161   1
   3  -8 -10 4802.34 274.815  25
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   3  -8  -9 3295.47 193.465   1
   3  -8  -9 3470.28 226.421  25
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   3  -8  -8 564.289 95.2607  25
   3  -8  -8 490.957 79.4296   1
  -8  -3  -7 599.378 94.2699   7
   3  -8  -7 839.503 114.965  25
   3  -8  -7 701.327 93.7748   1
   3  -8  -6 970.285 121.729  25
   3  -8  -6 793.110 99.3828   1
   3  -8  -5 414.470 91.1606  25
   3  -8  -5 345.299 70.9961   1
   3  -8  -4 2436.62 194.165  25
   3  -8  -4 2486.98 177.720   1
   3  -8  -3 3217.73 227.501  25
   3  -8  -3 3201.18 204.458   1
   3  -8  -2 3986.33 255.844  25
   3  -8  -2 4220.53 239.787   1
   3  -8  -1 1625.71 158.625  25
  -8  -3  -1 1277.45 146.798  12
   3  -8  -1 1723.74 150.281   1
   3  -8   0 3274.70 228.499  25
   3  -8   0 3246.61 208.356   1
  -8  -3   1 1325.02 157.077  12
   3  -8   1 1779.54 154.260   1
  -8  -3   2 3229.80 224.305  12
   3  -8   2 3639.24 225.262   1
  -8  -3   3 2869.46 208.786  12
   3  -8   3 3320.24 214.642   1
   3  -8   4 2524.53 201.709  25
  -8  -3   4 2426.15 186.651  12
   3  -8   4 2720.53 192.096   1
   3  -8   5 685.966 104.931  25
  -8  -3   5 419.621 108.189  12
   3  -8   5 505.259 89.6374   1
   3  -8   6 1246.83 138.645  25
  -8  -3   6 1283.96 135.543  12
   3  -8   6 1338.06 136.010   1
   3  -8   7 432.955 88.9562  25
   3  -8   7 461.482 85.5474   1
  -8  -3   7 438.126 90.1940  12
  -8  -3   8 686.517 106.322  12
   3  -8   8 576.739 90.0069   5
   3  -8   8 666.254 104.032  25
   3  -8   8 465.120 82.8380   3
   3  -8   8 677.437 100.505   1
  -8  -3   8 527.218 92.2259   9
  -8  -3   8 542.034 80.1966  16
  -8  -3   9 2946.93 175.600  16
   3  -8   9 2965.11 194.903   3
   3  -8   9 3053.65 196.417   5
  -8  -3   9 2808.29 198.988  12
   3  -8   9 3032.31 212.759  25
   3  -8   9 3014.67 206.739   1
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   3  -8  10 5603.89 294.528   1
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   3  -8  11 21757.4 700.997   3
   3  -8  11 21726.9 701.216   5
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   3  -8  11 21485.9 726.343  25
   3  -8  11 22244.9 729.933   1
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   3  -8  12 3213.63 195.479   3
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   3  -8  15 6949.00 312.730  25
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   8   3  29 7352.77 285.694  14
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   8   3  30 90.7392 32.9301  14
   8   3  31 2090.68 115.556  14
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   8   3  32 2874.58 133.004  14
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   8   4 -18 1924.86 125.898   4
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   4  -8 -17 153.841 44.6745   3
   4  -8 -17 147.055 46.7111   5
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   4  -8 -16 1739.80 125.805   3
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   4  -8 -15 1038.05 100.313   3
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   4  -8 -13 11923.4 426.330   5
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   4  -8  -9 10402.5 407.613  25
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   4  -8  -9 10547.9 403.012   3
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   4  -8  -8 8263.21 347.683   3
   4  -8  -7 4514.16 243.570  25
   4  -8  -7 4409.21 236.742   5
   4  -8  -7 4342.38 233.859   3
   4  -8  -6 3424.82 213.822  25
   4  -8  -6 3921.53 217.746   3
   4  -8  -6 3584.89 209.841   5
   4  -8  -5 2635.31 185.136  25
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   4  -8  -5 2591.49 175.950   5
   4  -8  -5 2358.70 138.498   1
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   4  -8  -4 5167.64 256.935   3
   4  -8  -4 5019.13 254.130   5
   4  -8  -4 4446.91 208.397   1
   4  -8  -3 3834.46 223.841  25
   4  -8  -3 3538.63 210.240   3
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   4  -8  -3 3382.39 177.519   1
   4  -8  -2 2160.08 167.898  25
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   4  -8  -1 6451.94 314.817  25
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   4  -8   0 7238.15 335.952  25
   4  -8   0 7299.69 298.799   1
   4  -8   1 6334.11 275.133   1
   4  -8   2 1815.74 144.605   3
   4  -8   2 1770.26 144.208   5
   4  -8   2 1721.55 131.548   1
   4  -8   3 3392.29 204.426   3
   4  -8   3 3534.17 205.799   5
   4  -8   3 3149.58 184.812   1
   4  -8   4 4968.92 266.796  25
   4  -8   4 5175.89 258.598   3
   4  -8   4 5427.03 263.014   5
   4  -8   4 5137.15 245.736   1
   4  -8   5 1832.82 153.918  25
   4  -8   5 1854.32 144.662   3
   4  -8   5 1860.63 146.709   5
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   4  -8   6 3546.43 216.547  25
   4  -8   6 3731.10 210.643   3
   4  -8   6 3887.36 212.874   5
   4  -8   6 3539.03 199.918   1
   4  -8   7 4360.91 240.805  25
   4  -8   7 4688.62 236.730   3
   4  -8   7 4232.30 227.279   5
   4  -8   7 4645.03 231.306   1
   4  -8   8 8464.54 366.395  25
   4  -8   8 9065.62 359.916   3
   4  -8   8 9199.93 360.072   5
   4  -8   8 9133.83 358.154   1
   4  -8   9 9682.56 394.563  25
   4  -8   9 10274.8 388.893   3
   4  -8   9 10107.3 386.199   5
   4  -8   9 10347.1 388.846   1
   4  -8  10 2399.55 166.524  25
   4  -8  10 2454.61 160.127   3
   4  -8  10 2473.92 159.837   5
   4  -8  10 2302.80 158.141   1
   4  -8  11 4058.02 222.211  25
   4  -8  11 4268.76 215.163   3
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   4  -8  13 11249.3 413.056   1
   4  -8  13 11325.0 412.630  25
   4  -8  14 7148.57 301.353   1
   4  -8  15 832.887 92.4490   1
   4  -8  16 1797.94 131.430   1
   4  -8  17 66.3190 37.3972   1
   4  -8  18 2085.72 140.203   1
   4  -8  19 5869.31 254.620   1
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   5  -8  -7 9037.75 328.506   5
   5  -8  -6 167.118 45.9464   5
   8   5  -6 177.240 52.8439   4
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   5  -8  -5 1198.31 99.1401   3
   5  -8  -5 1284.47 100.751   5
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   8   5  -4 3066.19 177.818   4
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   5  -8  -3 1723.63 121.046   3
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   5  -8  -3 1880.89 125.759   5
   5  -8  -2 4734.07 217.060   3
   8   5  -2 5071.57 240.339   4
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   8   5  -1 3450.43 192.525   4
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   8   5   0 5923.10 263.214   4
   8   5   1 3376.00 189.888   4
   5  -8   5 1040.70 93.3691   3
   5  -8   5 937.662 88.7722   5
   8   5   5 995.518 98.3138   4
   5  -8   6 270.947 50.9883   5
   8   5   6 273.894 58.3952   4
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   8   5   7 9691.64 357.435   4
   5  -8   7 9871.29 344.057   5
   5  -8   7 9764.69 343.732   3
   8   5   8 5666.42 242.021   4
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   8   5   9 999.363 93.1350   4
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   3   9  -1 1674.78 127.773   4
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   3   9   0-12.0818 40.3427   4
   3   9   1 1982.92 139.134   4
   3   9   5 3332.35 172.981   4
   9  -3   5 2585.12 125.082   5
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   9  -3   5 2433.22 122.805   3
   3   9   6 11397.6 368.950   4
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   9  -3   6 9185.01 308.584   3
   9  -3   7 4486.78 184.138   5
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   3   9   8 746.352 78.3828   4
   9  -3   8 648.093 63.5983   5
   9  -3   8 708.331 65.4262   3
   9  -3   9 905.618 73.7210   5
   9  -3   9 878.450 73.2152   3
   9  -3  10 1056.35 80.7698   5
   9  -3  10 1213.24 85.0707   3
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   9  -3  11 1752.23 104.583   3
   9  -3  12 2992.56 141.418   5
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   9  -3  12 2977.25 141.919   3
   9  -3  13 435.393 51.5497   5
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   9  -3  13 458.930 52.5213   3
   9  -3  14 3134.10 141.661   5
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   9  -3  14 2908.04 138.553   3
   9  -3  15 403.361 48.3868   5
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   9  -3  15 373.586 47.6185   3
   9  -3  16 82.4118 27.2966   5
   9  -3  16 95.8714 29.5162   3
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   9  -3  17 1552.69 88.9334   3
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   9  -3  17 1452.46 87.8629   5
   9  -3  18 11490.2 340.865   3
   9  -3  18 11402.3 340.476   5
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   2   9  -5 421.659 79.0025   4
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   2   9  -4 8281.59 351.752   4
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   2   9  -2 17873.7 599.380   4
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   2   9  -1 6369.28 301.628   4
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   2   9   0 3311.59 202.362   4
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   2   9   1 5321.70 275.510   4
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   9  -2   4 6645.58 267.255   3
   9  -2   5 387.018 58.5477   5
   2   9   5 351.360 75.6980   4
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   9  -2   5 388.294 58.2724   3
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   9  -2   6 1178.19 97.0374   5
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   9  -1   6 4000.80 197.478   3
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   9  -1   7 3578.79 187.605   3
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   9   0  12 3054.78 175.156   5
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   9   0  12 3027.97 174.424   3
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   9   0  13 5050.81 233.540   5
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   9   0  13 5084.22 234.582   3
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   9   0  14 1419.71 114.349   3
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   9   0  17 14942.2 478.463   5
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   9   0  17 14754.9 475.775   3
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   9   0  18 14618.5 472.331   5
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   9   0  18 14929.0 474.744   3
   9   0  19 13774.4 448.422   5
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   9   0  19 13904.4 448.960   3
   9   0  20 7751.00 291.146   5
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   9   0  20 7710.88 290.942   3
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   9   0  21 932.732 88.5667   3
   9   0  22 2014.19 125.749   5
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   9   0  23 3413.33 164.061   5
   9   0  23 3378.68 163.565   3
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  -9   0  28 447.003 44.1924  12
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   1  -9 -15 2875.83 151.674   1
   1  -9 -14 151.836 43.0627   1
   1  -9 -13 490.705 66.0393   1
   1  -9 -13 384.907 66.6285  25
   1  -9 -12 1405.45 110.413   1
   1  -9 -12 1482.48 118.820  25
   1  -9 -11 566.023 71.5155   1
   1  -9 -11 514.058 77.8827  25
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   1  -9 -10 884.456 97.5271  25
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   1  -9  -9 5174.77 250.763  25
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   1  -9  -8 7541.68 320.711  25
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   1  -9  -7 7454.26 321.872  25
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   1  -9  -6 4155.93 225.161  25
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   1  -9  -5 309.474 68.5049  25
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   1  -9  -4 138.352 55.6695  25
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   1  -9  -3 5774.45 278.661  25
   1  -9  -2 18075.5 582.009   1
   1  -9  -2 16210.6 573.935  25
   1  -9  -1 11925.3 438.900   1
   1  -9  -1 11446.0 438.250  25
   1  -9   0 564.285 89.4889  25
   1  -9   0 617.824 91.7112   1
   1  -9   1 13814.8 493.735   1
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   1  -9   2 17395.1 588.628   1
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   1  -9   3 5993.27 279.883   1
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   1  -9   4 166.944 58.4438  25
   1  -9   4 224.735 63.1927   1
  -9  -1   4 187.261 77.3301  12
   1  -9   5 265.195 66.0752  25
   1  -9   5 252.694 65.5764   1
  -9  -1   5 240.715 84.9068  12
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   1  -9   6 4206.11 228.533   1
  -9  -1   6 4634.40 248.705  12
   1  -9   7 8448.66 350.599  25
   1  -9   7 8912.60 360.728   1
  -9  -1   7 8981.60 377.982  12
   1  -9   8 7423.00 314.894  25
   1  -9   8 7087.32 313.233   1
  -9  -1   8 7700.80 332.352  12
  -9  -1   9 4956.26 254.720  12
   1  -9   9 4969.13 242.783  25
  -9  -1  10 1054.65 117.587  12
   1  -9  10 798.441 92.0809  25
  -9  -1  11 733.998 97.0596  12
   1  -9  11 590.482 80.2772  25
  -9  -1  12 1535.99 133.133  12
   1  -9  12 1452.50 116.855  25
  -9  -1  13 797.563 95.8732  12
  -9  -1  13 898.816 102.608   9
   1  -9  13 807.801 93.1504   1
  -9  -1  14 147.153 51.7087  12
  -9  -1  14 135.381 54.4931   9
   1  -9  14 166.634 50.6104   1
  -9  -1  15 2483.47 161.859  12
  -9  -1  15 2657.90 170.040   9
   1  -9  15 2449.75 154.474   1
  -9  -1  16 3975.71 206.910  12
  -9  -1  16 3918.01 211.707   9
   1  -9  16 3992.84 200.281   1
  -9  -1  17 2533.53 158.471  12
  -9  -1  17 2536.89 162.243   9
   1  -9  17 2469.31 148.521   1
  -9  -1  18 97.8188 45.3733  12
  -9  -1  18 136.487 46.9175   9
   1  -9  18 114.358 39.7637   1
  -9  -1  19 525.016 70.2458  12
  -9  -1  19 497.346 71.1484   9
   1  -9  19 513.964 63.8184   1
  -9  -1  20 2752.82 156.066  12
  -9  -1  20 2955.06 164.819   9
   1  -9  20 2512.96 141.505   1
  -9  -1  21 3968.28 188.338  12
  -9  -1  21 4142.14 196.726   9
   1  -9  21 3963.59 178.558   1
  -9  -1  22 157.187 44.4630  12
  -9  -1  22 307.390 53.7629   9
  -9  -1  23 3967.38 177.239  12
  -9  -1  23 4034.57 184.467   9
  -9  -1  24 863.164 74.2223  12
  -9  -1  24 941.605 79.5064   9
  -9  -1  25 1208.15 80.8640  12
  -9  -1  25 1161.71 83.8114   9
  -9  -1  26 4449.61 145.808  12
   1  -9  26 2135.62 113.757  10
  -9  -2 -23 7302.41 246.050   7
  -9  -2 -22 1162.25 79.9790   7
   2  -9 -13 257.699 37.0091   1
   2  -9 -12 440.987 49.3707   1
   2  -9 -11 232.076 42.6566   1
   2  -9 -10 367.881 53.9952   1
   2  -9  -9 2192.33 129.145   1
   2  -9  -9 2411.94 149.574  25
   2  -9  -8 6419.08 254.221   1
   2  -9  -8 6315.24 272.292  25
   2  -9  -7 1396.91 117.617  25
   2  -9  -7 1462.36 107.128   1
  -9  -2  -7 1520.22 140.422  12
   2  -9  -6 2392.38 154.957  25
   2  -9  -6 2340.77 140.724   1
  -9  -2  -6 2078.91 146.977  12
   2  -9  -5 905.530 96.3637  25
   2  -9  -5 898.140 89.7502   1
  -9  -2  -5 974.355 115.703  12
   2  -9  -4 1804.55 135.645  25
   2  -9  -4 1650.93 121.392   1
  -9  -2  -4 1370.83 124.714  12
   2  -9  -3 4182.01 215.613  25
   2  -9  -3 4349.75 205.929   1
   2  -9  -2 119.787 50.9114  25
   2  -9  -2 109.546 45.0695   1
   2  -9  -1 7056.86 305.254  25
   2  -9  -1 7433.28 299.464   1
  -9  -2  -1 7327.51 312.819  12
   2  -9   0 21302.2 668.651  25
   2  -9   0 21436.8 654.140   1
  -9  -2   0 20624.7 656.021  12
   2  -9   1 7412.74 299.064   1
  -9  -2   1 6814.78 302.907  12
   2  -9   2 97.5472 47.5875   1
  -9  -2   2 224.158 108.139  12
   2  -9   3 4273.14 213.504   1
  -9  -2   3 3880.28 210.321  12
   2  -9   4 1616.19 129.744  25
   2  -9   4 1662.99 128.012   1
  -9  -2   4 1483.74 132.779  12
   2  -9   5 594.780 79.8773  25
  -9  -2   5 486.125 85.4133  12
   2  -9   5 653.083 82.3538   1
   2  -9   6 2278.88 151.265  25
   2  -9   6 2035.59 140.594   1
  -9  -2   6 1874.89 141.464  12
  -9  -2   6 2290.35 150.312   9
   2  -9   7 1387.11 118.216  25
   2  -9   7 1437.34 118.625   1
  -9  -2   7 1609.50 150.164  12
  -9  -2   7 1421.91 119.072   9
   2  -9   8 6526.91 275.964  25
   2  -9   8 6923.11 282.733   1
  -9  -2   8 6167.03 267.009  12
  -9  -2   8 5895.61 269.960   9
   2  -9   9 2488.64 153.812  25
   2  -9   9 2489.37 155.617   1
  -9  -2   9 2785.25 162.094  12
  -9  -2   9 2417.51 157.609   9
   2  -9  10 413.998 67.4029   1
  -9  -2  10 430.638 69.4675  12
  -9  -2  10 545.800 76.6301   9
   2  -9  11 52.2811 37.2279   1
  -9  -2  11 151.419 53.9532  12
  -9  -2  11 159.178 51.7300   9
   2  -9  12 711.119 81.3432   1
  -9  -2  12 796.348 82.8725  12
  -9  -2  12 709.412 84.6334   9
   2  -9  13 310.821 57.6621   1
  -9  -2  13 241.909 62.2143  12
  -9  -2  13 252.745 56.2955   9
   2  -9  14 1902.20 127.170   1
  -9  -2  14 1624.12 115.371  12
  -9  -2  14 1895.18 128.221   9
  -9  -2  15 1270.58 99.5988  12
  -9  -2  15 1196.82 101.485   9
  -9  -2  16 2507.58 142.051   9
  -9  -2  16 2052.01 121.884  12
  -9  -2  17 857.074 82.0905   9
  -9  -2  17 657.295 67.6429  12
  -9  -2  18 533.636 64.0695   9
  -9  -2  18 399.429 51.4349  12
   2  -9  19 980.043 80.1506   1
  -9  -2  19 876.154 77.4021   9
   2  -9  20 1112.33 83.3324   1
  -9  -2  20 1167.90 85.3320   9
  -9  -2  21 438.856 52.7889   9
   2  -9  21 463.511 52.7644   1
  -9  -2  22 1193.74 81.0055   9
   2  -9  22 1033.28 74.7126   1
  -9  -2  23 5880.86 208.717   9
   2  -9  23 5876.52 204.367   1
   3  -9 -18 5695.04 191.003   5
   3  -9 -18 5402.54 189.315   3
   3  -9 -17 2545.03 114.686   5
   3  -9 -17 2350.18 112.272   3
   3  -9 -16 10275.1 325.409   5
   3  -9 -16 10586.2 327.751   3
   3  -9 -15 2870.87 136.049   5
   3  -9 -15 3153.85 140.200   3
   3  -9 -14 5837.75 215.634   5
   3  -9 -14 5511.15 212.298   3
   3  -9 -13 1867.20 109.039   5
   3  -9 -13 1668.37 105.863   3
   3  -9 -12 729.885 69.0337   5
   3  -9 -12 679.925 67.2546   3
   3  -9 -11 886.713 76.9588   5
   3  -9 -11 957.081 80.1756   3
   3  -9 -10 1475.65 101.370   5
   3  -9 -10 1522.86 102.805   3
   3  -9  -5 5085.60 203.214   5
   3  -9  -5 5314.67 207.135   3
   3  -9  -4 4406.07 190.109   5
   3  -9  -4 4781.84 196.493   3
   3  -9  -3 2712.70 143.401   5
   3  -9  -3 2805.74 146.190   3
   3  -9  -2 986.641 76.2884   1
   3  -9  -2 1057.19 90.0150   5
   3  -9  -2 1174.35 93.6936   3
   3  -9  -1 1586.83 98.3284   1
   3  -9  -1 1563.93 109.418   5
   3  -9  -1 1754.18 115.349   3
   3  -9   0 17748.5 529.398   1
   3  -9   0 18165.9 550.154   5
   3  -9   0 18528.5 551.538   3
   3  -9   1 1502.11 98.7257   1
   3  -9   1 1517.26 105.818   5
   3  -9   1 1516.42 106.480   3
   3  -9   2 914.817 77.4223   1
   3  -9   2 976.736 82.0515   5
   3  -9   2 891.791 79.8317   3
   3  -9   3 3024.82 151.204   1
   3  -9   4 3896.48 175.059   1
   3  -9   5 5290.41 216.162   1
   3  -9   6 1089.87 88.2792   1
   3  -9   7 1958.18 118.712   1
   3  -9   8 6920.90 260.059   1
   3  -9   9 555.065 64.5192   1
   3  -9  10 1216.40 90.2481   1
   3  -9  11 783.231 72.0721   1
   3  -9  12 672.439 65.3877   1
   3  -9  13 1627.06 102.050   1
   3  -9  14 5260.56 205.620   1
   3  -9  15 2803.72 134.762   1
   3  -9  16 10398.1 331.059   1
   3  -9  17 2856.23 130.295   1
   3  -9  18 5528.18 197.875   1
   4  -9  -6 1029.30 65.0723   3
   4  -9  -6 1067.14 65.5761   5
   9   4  -4 1404.47 85.8432   4
   9   4  -3 918.840 70.2931   4
   4  -9  -2 3619.60 146.019   3
   4  -9  -2 3782.67 148.017   5
   4  -9  -1 3382.88 136.792   3
   9   4  -1 3530.16 152.701   4
   4  -9  -1 3433.76 136.994   5
   4  -9   0 2622.44 114.479   3
   9   4   0 2735.67 129.823   4
   4  -9   0 2545.69 113.147   5
   4  -9   1 3605.13 140.385   3
   4  -9   1 3690.40 140.776   5
   9   4   4 1227.54 79.2148   4
   0   0   0    0.00    0.00   0
TITL 23VKh_R174_auto in P4(1)
REM P4(1) (#76 in standard setting)
CELL 1.54184   7.744130   7.744130  53.413109  90.0000  90.0000  90.0000
ZERR    8.00   0.000030   0.000030   0.000298   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z+1/2
SYMM -y, x, z+1/4
SYMM  y,-x, z+3/4
SFAC C H N S
UNIT 160.00 144.00 16.00 8.00
REM  CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              62132
_shelx_res_file
;
TITL ZVSh89 in P4(3)
CELL 1.54184   7.74413   7.74413  53.4131  90.0000  90.0000  90.0000
ZERR    8.00   0.00003   0.00003   0.0003   0.0000   0.0000   0.0000
LATT -1
SYMM -X, -Y, 0.5+Z
SYMM -Y, +X, 0.75+Z
SYMM +Y, -X, 0.25+Z
SFAC C H N S
UNIT 160 144 16 8
TEMP -173.0
SIZE 0.12 0.15 0.18
L.S. 12
BOND $H
ACTA
CONF
WGHT    0.049300    0.710400
EXTI    0.000263
FVAR       3.63851
S1    4    0.186785    1.058454    0.559447    11.00000    0.01649    0.01865 =
         0.01749    0.00311    0.00010    0.00554
N1    3    0.688398    0.817935    0.521802    11.00000    0.01221    0.01270 =
         0.01834   -0.00083    0.00080   -0.00028
H1N   2    0.666952    0.711938    0.517531    11.00000   -1.20000
N2    3    0.244820    0.756067    0.519444    11.00000    0.01550    0.01254 =
         0.01889    0.00112   -0.00122   -0.00095
H2N   2    0.253231    0.854348    0.512721    11.00000   -1.20000
C1    1    0.455262    0.812252    0.554781    11.00000    0.01345    0.01265 =
         0.01652    0.00166    0.00049    0.00076
AFIX  13
H1    2    0.519456    0.734254    0.566443    11.00000   -1.20000
AFIX   0
C2    1    0.360385    0.941391    0.571070    11.00000    0.01182    0.01413 =
         0.01770    0.00299    0.00160    0.00030
C3    1    0.401777    0.992625    0.594741    11.00000    0.01271    0.01695 =
         0.01875    0.00183    0.00275   -0.00030
C4    1    0.292455    1.129386    0.603445    11.00000    0.01969    0.01981 =
         0.01774   -0.00112    0.00471    0.00131
AFIX  43
H4    2    0.303084    1.180482    0.619541    11.00000   -1.20000
AFIX   0
C5    1    0.172161    1.178598    0.586376    11.00000    0.01845    0.01804 =
         0.02297    0.00219    0.00539    0.00522
AFIX  43
H5    2    0.090301    1.268148    0.589004    11.00000   -1.20000
AFIX   0
C6    1    0.543062    0.915429    0.610700    11.00000    0.01441    0.02265 =
         0.01577    0.00112    0.00002    0.00017
AFIX  23
H6A   2    0.623750    1.007993    0.615855    11.00000   -1.20000
H6B   2    0.608809    0.830715    0.600610    11.00000   -1.20000
AFIX   0
C7    1    0.472856    0.826425    0.633902    11.00000    0.01149    0.01848 =
         0.01773    0.00196   -0.00065    0.00410
C8    1    0.520231    0.879266    0.657774    11.00000    0.01900    0.01996 =
         0.01919   -0.00137   -0.00138    0.00186
AFIX  43
H8    2    0.598466    0.972770    0.659746    11.00000   -1.20000
AFIX   0
C9    1    0.454082    0.796404    0.678899    11.00000    0.02426    0.02652 =
         0.01646    0.00025   -0.00073    0.00622
AFIX  43
H9    2    0.486544    0.834781    0.695124    11.00000   -1.20000
AFIX   0
C10   1    0.341507    0.658698    0.676375    11.00000    0.01714    0.02740 =
         0.02274    0.00620    0.00481    0.00574
AFIX  43
H10   2    0.297575    0.601764    0.690785    11.00000   -1.20000
AFIX   0
C11   1    0.293299    0.604439    0.652591    11.00000    0.01488    0.02462 =
         0.02812    0.00454   -0.00057    0.00037
AFIX  43
H11   2    0.215927    0.510117    0.650724    11.00000   -1.20000
AFIX   0
C12   1    0.357933    0.687755    0.631478    11.00000    0.01600    0.02484 =
         0.02031   -0.00032   -0.00288    0.00119
AFIX  43
H12   2    0.323790    0.650221    0.615285    11.00000   -1.20000
AFIX   0
C13   1    0.590337    0.903745    0.539189    11.00000    0.01117    0.01419 =
         0.01476   -0.00034   -0.00132    0.00121
C14   1    0.645479    1.072600    0.539606    11.00000    0.01554    0.01394 =
         0.01979   -0.00061    0.00152   -0.00034
AFIX  43
H14   2    0.600893    1.162273    0.549879    11.00000   -1.20000
AFIX   0
C15   1    0.781616    1.088408    0.521825    11.00000    0.01375    0.01673 =
         0.02156    0.00275   -0.00059   -0.00260
AFIX  43
H15   2    0.844643    1.190373    0.518045    11.00000   -1.20000
AFIX   0
C16   1    0.804724    0.928809    0.511174    11.00000    0.01181    0.01823 =
         0.01868    0.00208   -0.00015    0.00070
AFIX  43
H16   2    0.886959    0.900364    0.498637    11.00000   -1.20000
AFIX   0
C17   1    0.338419    0.697897    0.539442    11.00000    0.01275    0.01266 =
         0.01771    0.00083    0.00227    0.00053
C18   1    0.299626    0.525464    0.542694    11.00000    0.01678    0.01363 =
         0.02373    0.00208    0.00342    0.00136
AFIX  43
H18   2    0.346120    0.451291    0.555154    11.00000   -1.20000
AFIX   0
C19   1    0.177676    0.479053    0.524048    11.00000    0.01449    0.01354 =
         0.03054   -0.00301    0.00490   -0.00273
AFIX  43
H19   2    0.127323    0.368319    0.521749    11.00000   -1.20000
AFIX   0
C20   1    0.145749    0.624585    0.509867    11.00000    0.01281    0.01735 =
         0.02338   -0.00364    0.00167   -0.00097
AFIX  43
H20   2    0.069228    0.632399    0.496011    11.00000   -1.20000
AFIX   0
S2    4    0.759561    1.061843    0.440143    11.00000    0.01763    0.01674 =
         0.01689   -0.00039   -0.00261   -0.00542
N3    3    0.513016    0.571161    0.479116    11.00000    0.01278    0.01355 =
         0.02027    0.00143    0.00033   -0.00091
H3N   2    0.405599    0.595630    0.482652    11.00000   -1.20000
N4    3    0.452645    1.015716    0.479426    11.00000    0.01177    0.01368 =
         0.01842   -0.00126   -0.00176    0.00047
H4N   2    0.563130    1.018015    0.485108    11.00000   -1.20000
C21   1    0.509725    0.796656    0.445071    11.00000    0.01262    0.01213 =
         0.01522    0.00019   -0.00025   -0.00014
AFIX  13
H21   2    0.432368    0.731490    0.433432    11.00000   -1.20000
AFIX   0
C22   1    0.640402    0.889386    0.428773    11.00000    0.01324    0.01258 =
         0.01706    0.00092   -0.00241   -0.00003
C23   1    0.691277    0.845609    0.405102    11.00000    0.01597    0.01185 =
         0.01854    0.00176   -0.00254    0.00032
C24   1    0.829286    0.953046    0.396201    11.00000    0.02016    0.01903 =
         0.01736    0.00374    0.00149   -0.00019
AFIX  43
H24   2    0.880101    0.941024    0.380107    11.00000   -1.20000
AFIX   0
C25   1    0.879807    1.073769    0.413166    11.00000    0.01788    0.01892 =
         0.02160    0.00489   -0.00090   -0.00476
AFIX  43
H25   2    0.970209    1.154545    0.410448    11.00000   -1.20000
AFIX   0
C26   1    0.612304    0.704328    0.389288    11.00000    0.02363    0.01397 =
         0.01509   -0.00065   -0.00055    0.00033
AFIX  23
H26A  2    0.527192    0.639710    0.399461    11.00000   -1.20000
H26B  2    0.703927    0.622615    0.384119    11.00000   -1.20000
AFIX   0
C27   1    0.523548    0.775199    0.366135    11.00000    0.02044    0.01258 =
         0.01710   -0.00020   -0.00073   -0.00385
C28   1    0.577823    0.728740    0.342214    11.00000    0.02009    0.01917 =
         0.01971   -0.00137    0.00110   -0.00200
AFIX  43
H28   2    0.671721    0.650952    0.340265    11.00000   -1.20000
AFIX   0
C29   1    0.495317    0.795588    0.321021    11.00000    0.02759    0.02319 =
         0.01647   -0.00132    0.00082   -0.00650
AFIX  43
H29   2    0.533944    0.763537    0.304792    11.00000   -1.20000
AFIX   0
C30   1    0.357468    0.908372    0.323599    11.00000    0.02754    0.01732 =
         0.02143    0.00358   -0.00756   -0.00628
AFIX  43
H30   2    0.301141    0.953409    0.309212    11.00000   -1.20000
AFIX   0
C31   1    0.302484    0.954903    0.347395    11.00000    0.02396    0.01448 =
         0.02684   -0.00074   -0.00499   -0.00060
AFIX  43
H31   2    0.207763    1.031769    0.349277    11.00000   -1.20000
AFIX   0
C32   1    0.385199    0.889701    0.368535    11.00000    0.02463    0.01589 =
         0.01811   -0.00324   -0.00096   -0.00087
AFIX  43
H32   2    0.347181    0.923405    0.384723    11.00000   -1.20000
AFIX   0
C33   1    0.599631    0.662803    0.461132    11.00000    0.01498    0.01229 =
         0.01494    0.00025   -0.00102   -0.00012
C34   1    0.766256    0.601007    0.460303    11.00000    0.01448    0.01496 =
         0.02195    0.00084    0.00277    0.00145
AFIX  43
H34   2    0.855694    0.639842    0.449510    11.00000   -1.20000
AFIX   0
C35   1    0.779633    0.468282    0.478598    11.00000    0.01705    0.01239 =
         0.02368   -0.00053   -0.00132    0.00279
AFIX  43
H35   2    0.879816    0.402138    0.482257    11.00000   -1.20000
AFIX   0
C36   1    0.621902    0.453089    0.489986    11.00000    0.01842    0.01111 =
         0.01944    0.00181   -0.00119   -0.00124
AFIX  43
H36   2    0.593071    0.374967    0.503047    11.00000   -1.20000
AFIX   0
C37   1    0.394648    0.914540    0.460070    11.00000    0.01378    0.01262 =
         0.01567    0.00178   -0.00077   -0.00043
C38   1    0.220494    0.946709    0.457228    11.00000    0.01271    0.01616 =
         0.01963    0.00225   -0.00150   -0.00047
AFIX  43
H38   2    0.146100    0.895063    0.445231    11.00000   -1.20000
AFIX   0
C39   1    0.172761    1.070874    0.475472    11.00000    0.01328    0.01586 =
         0.02438    0.00460    0.00356    0.00206
AFIX  43
H39   2    0.060565    1.117396    0.477969    11.00000   -1.20000
AFIX   0
C40   1    0.318558    1.111483    0.488863    11.00000    0.01824    0.01248 =
         0.01940   -0.00030    0.00351    0.00158
AFIX  43
H40   2    0.325380    1.191684    0.502285    11.00000   -1.20000
AFIX   0
HKLF 4
REM  ZVSh89 in P4(3)
REM R1 =  0.0290 for    5366 Fo > 4sig(Fo)  and  0.0294 for all    5429 data
REM    428 parameters refined using      1 restraints
END
WGHT      0.0493      0.7104
REM Highest difference peak  0.322,  deepest hole -0.232,  1-sigma level  0.039
Q1    1   0.1832  1.0587  0.5422  11.00000  0.05    0.32
Q2    1   0.7664  1.0673  0.4576  11.00000  0.05    0.29
Q3    1   0.1771  1.0714  0.5758  11.00000  0.05    0.26
Q4    1   0.7926  1.0691  0.4244  11.00000  0.05    0.25
Q5    1   0.6246  0.9904  0.5421  11.00000  0.05    0.21
Q6    1   0.1210  0.5528  0.5218  11.00000  0.05    0.20
Q7    1   0.3389  0.9321  0.3369  11.00000  0.05    0.20
Q8    1   0.6624  0.8635  0.4173  11.00000  0.05    0.20
Q9    1   0.2054  0.4911  0.5379  11.00000  0.05    0.19
Q10   1   0.2395  1.0788  0.4864  11.00000  0.05    0.19
Q11   1   0.7779  1.0245  0.5104  11.00000  0.05    0.18
Q12   1   0.3585  0.9220  0.3558  11.00000  0.05    0.18
Q13   1   0.5143  0.8742  0.6237  11.00000  0.05    0.18
Q14   1   0.4173  0.9949  0.5784  11.00000  0.05    0.18
Q15   1   0.3279  0.6547  0.6442  11.00000  0.05    0.18
Q16   1   0.1782  1.0388  0.4617  11.00000  0.05    0.18
Q17   1   0.7470  1.0795  0.5363  11.00000  0.05    0.17
Q18   1   0.3256  0.6029  0.5411  11.00000  0.05    0.17
Q19   1   0.8640  0.9831  0.4073  11.00000  0.05    0.17
Q20   1   0.3557  1.0587  0.5990  11.00000  0.05    0.17
;
_shelx_res_checksum              1943
_shelxl_version_number           .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.18679(6) 1.05845(6) 0.55945(2) 0.01754(12) Uani d 1 . .
N N1 0.6884(2) 0.8179(2) 0.52180(4) 0.0144(3) Uani d 1 . .
H H1N 0.667(4) 0.712(4) 0.5175(6) 0.017 Uiso d 1 . .
N N2 0.2448(2) 0.7561(2) 0.51944(4) 0.0156(3) Uani d 1 . .
H H2N 0.253(4) 0.854(4) 0.5127(6) 0.019 Uiso d 1 . .
C C1 0.4553(3) 0.8123(2) 0.55478(4) 0.0142(4) Uani d 1 . .
H H1 0.5195 0.7343 0.5664 0.017 Uiso calc 1 . .
C C2 0.3604(3) 0.9414(3) 0.57107(4) 0.0145(4) Uani d 1 . .
C C3 0.4018(3) 0.9926(3) 0.59474(4) 0.0161(4) Uani d 1 . .
C C4 0.2925(3) 1.1294(3) 0.60345(4) 0.0191(4) Uani d 1 . .
H H4 0.3031 1.1805 0.6195 0.023 Uiso calc 1 . .
C C5 0.1722(3) 1.1786(3) 0.58638(5) 0.0198(4) Uani d 1 . .
H H5 0.0903 1.2681 0.5890 0.024 Uiso calc 1 . .
C C6 0.5431(3) 0.9154(3) 0.61070(4) 0.0176(4) Uani d 1 . .
H H6A 0.6237 1.0080 0.6159 0.021 Uiso calc 1 . .
H H6B 0.6088 0.8307 0.6006 0.021 Uiso calc 1 . .
C C7 0.4729(3) 0.8264(3) 0.63390(5) 0.0159(4) Uani d 1 . .
C C8 0.5202(3) 0.8793(3) 0.65777(5) 0.0194(4) Uani d 1 . .
H H8 0.5985 0.9728 0.6597 0.023 Uiso calc 1 . .
C C9 0.4541(3) 0.7964(3) 0.67890(5) 0.0224(5) Uani d 1 . .
H H9 0.4865 0.8348 0.6951 0.027 Uiso calc 1 . .
C C10 0.3415(3) 0.6587(3) 0.67638(5) 0.0224(5) Uani d 1 . .
H H10 0.2976 0.6018 0.6908 0.027 Uiso calc 1 . .
C C11 0.2933(3) 0.6044(3) 0.65259(5) 0.0225(5) Uani d 1 . .
H H11 0.2159 0.5101 0.6507 0.027 Uiso calc 1 . .
C C12 0.3579(3) 0.6878(3) 0.63148(5) 0.0204(4) Uani d 1 . .
H H12 0.3238 0.6502 0.6153 0.024 Uiso calc 1 . .
C C13 0.5903(2) 0.9037(2) 0.53919(4) 0.0134(4) Uani d 1 . .
C C14 0.6455(3) 1.0726(3) 0.53961(4) 0.0164(4) Uani d 1 . .
H H14 0.6009 1.1623 0.5499 0.020 Uiso calc 1 . .
C C15 0.7816(3) 1.0884(3) 0.52183(5) 0.0173(4) Uani d 1 . .
H H15 0.8446 1.1904 0.5180 0.021 Uiso calc 1 . .
C C16 0.8047(3) 0.9288(3) 0.51117(4) 0.0162(4) Uani d 1 . .
H H16 0.8870 0.9004 0.4986 0.019 Uiso calc 1 . .
C C17 0.3384(2) 0.6979(3) 0.53944(4) 0.0144(4) Uani d 1 . .
C C18 0.2996(3) 0.5255(3) 0.54269(5) 0.0180(4) Uani d 1 . .
H H18 0.3461 0.4513 0.5552 0.022 Uiso calc 1 . .
C C19 0.1777(3) 0.4791(3) 0.52405(5) 0.0195(5) Uani d 1 . .
H H19 0.1273 0.3683 0.5217 0.023 Uiso calc 1 . .
C C20 0.1457(3) 0.6246(3) 0.50987(5) 0.0178(4) Uani d 1 . .
H H20 0.0692 0.6324 0.4960 0.021 Uiso calc 1 . .
S S2 0.75956(6) 1.06184(6) 0.44014(2) 0.01709(12) Uani d 1 . .
N N3 0.5130(2) 0.5712(2) 0.47912(4) 0.0155(3) Uani d 1 . .
H H3N 0.406(4) 0.596(4) 0.4827(6) 0.019 Uiso d 1 . .
N N4 0.4526(2) 1.0157(2) 0.47943(4) 0.0146(3) Uani d 1 . .
H H4N 0.563(4) 1.018(4) 0.4851(6) 0.018 Uiso d 1 . .
C C21 0.5097(2) 0.7967(2) 0.44507(4) 0.0133(4) Uani d 1 . .
H H21 0.4324 0.7315 0.4334 0.016 Uiso calc 1 . .
C C22 0.6404(3) 0.8894(2) 0.42877(4) 0.0143(4) Uani d 1 . .
C C23 0.6913(3) 0.8456(3) 0.40510(4) 0.0155(4) Uani d 1 . .
C C24 0.8293(3) 0.9530(3) 0.39620(5) 0.0189(4) Uani d 1 . .
H H24 0.8801 0.9410 0.3801 0.023 Uiso calc 1 . .
C C25 0.8798(3) 1.0738(3) 0.41317(5) 0.0195(4) Uani d 1 . .
H H25 0.9702 1.1545 0.4104 0.023 Uiso calc 1 . .
C C26 0.6123(3) 0.7043(3) 0.38929(4) 0.0176(4) Uani d 1 . .
H H26A 0.5272 0.6397 0.3995 0.021 Uiso calc 1 . .
H H26B 0.7039 0.6226 0.3841 0.021 Uiso calc 1 . .
C C27 0.5235(3) 0.7752(3) 0.36613(4) 0.0167(4) Uani d 1 . .
C C28 0.5778(3) 0.7287(3) 0.34221(5) 0.0197(4) Uani d 1 . .
H H28 0.6717 0.6510 0.3403 0.024 Uiso calc 1 . .
C C29 0.4953(3) 0.7956(3) 0.32102(5) 0.0224(5) Uani d 1 . .
H H29 0.5339 0.7635 0.3048 0.027 Uiso calc 1 . .
C C30 0.3575(3) 0.9084(3) 0.32360(5) 0.0221(5) Uani d 1 . .
H H30 0.3011 0.9534 0.3092 0.027 Uiso calc 1 . .
C C31 0.3025(3) 0.9549(3) 0.34739(5) 0.0218(5) Uani d 1 . .
H H31 0.2078 1.0318 0.3493 0.026 Uiso calc 1 . .
C C32 0.3852(3) 0.8897(3) 0.36853(5) 0.0195(4) Uani d 1 . .
H H32 0.3472 0.9234 0.3847 0.023 Uiso calc 1 . .
C C33 0.5996(3) 0.6628(3) 0.46113(4) 0.0141(4) Uani d 1 . .
C C34 0.7663(3) 0.6010(3) 0.46030(5) 0.0171(4) Uani d 1 . .
H H34 0.8557 0.6398 0.4495 0.021 Uiso calc 1 . .
C C35 0.7796(3) 0.4683(3) 0.47860(5) 0.0177(4) Uani d 1 . .
H H35 0.8798 0.4021 0.4823 0.021 Uiso calc 1 . .
C C36 0.6219(3) 0.4531(3) 0.48999(4) 0.0163(4) Uani d 1 . .
H H36 0.5931 0.3750 0.5030 0.020 Uiso calc 1 . .
C C37 0.3946(3) 0.9145(2) 0.46007(4) 0.0140(4) Uani d 1 . .
C C38 0.2205(3) 0.9467(3) 0.45723(4) 0.0162(4) Uani d 1 . .
H H38 0.1461 0.8951 0.4452 0.019 Uiso calc 1 . .
C C39 0.1728(3) 1.0709(3) 0.47547(5) 0.0178(4) Uani d 1 . .
H H39 0.0606 1.1174 0.4780 0.021 Uiso calc 1 . .
C C40 0.3186(3) 1.1115(3) 0.48886(4) 0.0167(4) Uani d 1 . .
H H40 0.3254 1.1917 0.5023 0.020 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0165(2) 0.0187(2) 0.0175(3) 0.00554(16) 0.00010(19) 0.00311(19)
N1 0.0122(7) 0.0127(8) 0.0183(9) -0.0003(6) 0.0008(7) -0.0008(7)
N2 0.0155(8) 0.0125(8) 0.0189(9) -0.0009(6) -0.0012(7) 0.0011(7)
C1 0.0134(8) 0.0126(8) 0.0165(11) 0.0008(7) 0.0005(8) 0.0017(8)
C2 0.0118(8) 0.0141(9) 0.0177(10) 0.0003(7) 0.0016(8) 0.0030(8)
C3 0.0127(8) 0.0169(9) 0.0188(11) -0.0003(7) 0.0027(8) 0.0018(8)
C4 0.0197(9) 0.0198(10) 0.0177(11) 0.0013(8) 0.0047(8) -0.0011(8)
C5 0.0184(10) 0.0180(10) 0.0230(12) 0.0052(7) 0.0054(9) 0.0022(8)
C6 0.0144(9) 0.0226(10) 0.0158(10) 0.0002(7) 0.0000(8) 0.0011(8)
C7 0.0115(8) 0.0185(9) 0.0177(10) 0.0041(7) -0.0007(7) 0.0020(8)
C8 0.0190(10) 0.0200(10) 0.0192(11) 0.0019(8) -0.0014(8) -0.0014(8)
C9 0.0243(11) 0.0265(11) 0.0165(12) 0.0062(9) -0.0007(9) 0.0003(9)
C10 0.0171(10) 0.0274(11) 0.0227(12) 0.0057(8) 0.0048(9) 0.0062(9)
C11 0.0149(9) 0.0246(11) 0.0281(13) 0.0004(8) -0.0006(9) 0.0045(9)
C12 0.0160(9) 0.0248(10) 0.0203(11) 0.0012(8) -0.0029(8) -0.0003(9)
C13 0.0112(8) 0.0142(9) 0.0148(10) 0.0012(7) -0.0013(7) -0.0003(7)
C14 0.0155(9) 0.0139(9) 0.0198(11) -0.0003(7) 0.0015(8) -0.0006(8)
C15 0.0137(9) 0.0167(9) 0.0216(12) -0.0026(7) -0.0006(8) 0.0028(8)
C16 0.0118(9) 0.0182(9) 0.0187(11) 0.0007(7) -0.0001(8) 0.0021(8)
C17 0.0128(8) 0.0127(9) 0.0177(10) 0.0005(6) 0.0023(8) 0.0008(7)
C18 0.0168(9) 0.0136(9) 0.0237(12) 0.0014(7) 0.0034(8) 0.0021(8)
C19 0.0145(9) 0.0135(9) 0.0305(13) -0.0027(7) 0.0049(9) -0.0030(9)
C20 0.0128(9) 0.0174(9) 0.0234(12) -0.0010(7) 0.0017(8) -0.0036(8)
S2 0.0176(2) 0.0167(2) 0.0169(2) -0.00542(17) -0.00261(18) -0.00039(18)
N3 0.0128(8) 0.0136(8) 0.0203(10) -0.0009(6) 0.0003(7) 0.0014(7)
N4 0.0118(8) 0.0137(7) 0.0184(9) 0.0005(6) -0.0018(7) -0.0013(7)
C21 0.0126(8) 0.0121(8) 0.0152(10) -0.0001(7) -0.0002(7) 0.0002(7)
C22 0.0132(8) 0.0126(8) 0.0171(11) 0.0000(6) -0.0024(8) 0.0009(8)
C23 0.0160(9) 0.0118(8) 0.0185(11) 0.0003(7) -0.0025(8) 0.0018(8)
C24 0.0202(10) 0.0190(10) 0.0174(11) -0.0002(8) 0.0015(8) 0.0037(8)
C25 0.0179(9) 0.0189(10) 0.0216(11) -0.0048(7) -0.0009(8) 0.0049(8)
C26 0.0236(10) 0.0140(9) 0.0151(11) 0.0003(7) -0.0006(8) -0.0006(8)
C27 0.0204(9) 0.0126(9) 0.0171(11) -0.0038(7) -0.0007(8) -0.0002(8)
C28 0.0201(10) 0.0192(10) 0.0197(12) -0.0020(8) 0.0011(8) -0.0014(8)
C29 0.0276(11) 0.0232(11) 0.0165(11) -0.0065(9) 0.0008(9) -0.0013(9)
C30 0.0275(11) 0.0173(9) 0.0214(12) -0.0063(8) -0.0076(9) 0.0036(9)
C31 0.0240(11) 0.0145(9) 0.0268(13) -0.0006(8) -0.0050(9) -0.0007(8)
C32 0.0246(10) 0.0159(9) 0.0181(11) -0.0009(8) -0.0010(9) -0.0032(8)
C33 0.0150(9) 0.0123(8) 0.0149(10) -0.0001(7) -0.0010(8) 0.0003(7)
C34 0.0145(9) 0.0150(9) 0.0219(11) 0.0015(7) 0.0028(8) 0.0008(8)
C35 0.0170(9) 0.0124(9) 0.0237(12) 0.0028(7) -0.0013(9) -0.0005(8)
C36 0.0184(10) 0.0111(8) 0.0194(11) -0.0012(7) -0.0012(8) 0.0018(8)
C37 0.0138(9) 0.0126(8) 0.0157(10) -0.0004(7) -0.0008(7) 0.0018(7)
C38 0.0127(9) 0.0162(9) 0.0196(11) -0.0005(7) -0.0015(8) 0.0023(8)
C39 0.0133(9) 0.0159(9) 0.0244(12) 0.0021(7) 0.0036(8) 0.0046(8)
C40 0.0182(9) 0.0125(9) 0.0194(11) 0.0016(7) 0.0035(8) -0.0003(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C2 . . 91.97(11) ?
C16 N1 C13 . . 109.97(17) ?
C16 N1 H1N . . 128(2) ?
C13 N1 H1N . . 122(2) ?
C17 N2 C20 . . 110.05(18) ?
C17 N2 H2N . . 126(2) ?
C20 N2 H2N . . 124(2) ?
C17 C1 C13 . . 113.00(18) ?
C17 C1 C2 . . 114.11(16) ?
C13 C1 C2 . . 110.00(16) ?
C17 C1 H1 . . 106.4 ?
C13 C1 H1 . . 106.4 ?
C2 C1 H1 . . 106.4 ?
C3 C2 C1 . . 127.62(18) ?
C3 C2 S1 . . 111.20(16) ?
C1 C2 S1 . . 120.97(17) ?
C2 C3 C4 . . 112.14(19) ?
C2 C3 C6 . . 125.35(19) ?
C4 C3 C6 . . 122.5(2) ?
C5 C4 C3 . . 113.3(2) ?
C5 C4 H4 . . 123.4 ?
C3 C4 H4 . . 123.4 ?
C4 C5 S1 . . 111.42(17) ?
C4 C5 H5 . . 124.3 ?
S1 C5 H5 . . 124.3 ?
C3 C6 C7 . . 112.39(17) ?
C3 C6 H6A . . 109.1 ?
C7 C6 H6A . . 109.1 ?
C3 C6 H6B . . 109.1 ?
C7 C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.9 ?
C8 C7 C12 . . 118.6(2) ?
C8 C7 C6 . . 121.4(2) ?
C12 C7 C6 . . 120.0(2) ?
C7 C8 C9 . . 120.7(2) ?
C7 C8 H8 . . 119.7 ?
C9 C8 H8 . . 119.7 ?
C10 C9 C8 . . 120.5(2) ?
C10 C9 H9 . . 119.8 ?
C8 C9 H9 . . 119.8 ?
C9 C10 C11 . . 119.4(2) ?
C9 C10 H10 . . 120.3 ?
C11 C10 H10 . . 120.3 ?
C10 C11 C12 . . 120.3(2) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C11 C12 C7 . . 120.6(2) ?
C11 C12 H12 . . 119.7 ?
C7 C12 H12 . . 119.7 ?
N1 C13 C14 . . 107.44(18) ?
N1 C13 C1 . . 121.91(17) ?
C14 C13 C1 . . 130.59(19) ?
C13 C14 C15 . . 107.50(19) ?
C13 C14 H14 . . 126.3 ?
C15 C14 H14 . . 126.3 ?
C16 C15 C14 . . 107.19(19) ?
C16 C15 H15 . . 126.4 ?
C14 C15 H15 . . 126.4 ?
N1 C16 C15 . . 107.90(19) ?
N1 C16 H16 . . 126.0 ?
C15 C16 H16 . . 126.0 ?
N2 C17 C18 . . 107.57(19) ?
N2 C17 C1 . . 123.30(17) ?
C18 C17 C1 . . 129.1(2) ?
C17 C18 C19 . . 107.6(2) ?
C17 C18 H18 . . 126.2 ?
C19 C18 H18 . . 126.2 ?
C20 C19 C18 . . 107.31(19) ?
C20 C19 H19 . . 126.3 ?
C18 C19 H19 . . 126.3 ?
N2 C20 C19 . . 107.5(2) ?
N2 C20 H20 . . 126.2 ?
C19 C20 H20 . . 126.2 ?
C25 S2 C22 . . 92.07(11) ?
C33 N3 C36 . . 109.93(18) ?
C33 N3 H3N . . 120(2) ?
C36 N3 H3N . . 130(2) ?
C40 N4 C37 . . 109.73(18) ?
C40 N4 H4N . . 125.4(19) ?
C37 N4 H4N . . 124.8(19) ?
C37 C21 C33 . . 112.67(18) ?
C37 C21 C22 . . 114.41(16) ?
C33 C21 C22 . . 110.03(16) ?
C37 C21 H21 . . 106.4 ?
C33 C21 H21 . . 106.4 ?
C22 C21 H21 . . 106.4 ?
C23 C22 C21 . . 127.31(18) ?
C23 C22 S2 . . 111.21(15) ?
C21 C22 S2 . . 121.28(16) ?
C22 C23 C24 . . 112.16(19) ?
C22 C23 C26 . . 125.44(19) ?
C24 C23 C26 . . 122.4(2) ?
C25 C24 C23 . . 113.1(2) ?
C25 C24 H24 . . 123.5 ?
C23 C24 H24 . . 123.5 ?
C24 C25 S2 . . 111.47(16) ?
C24 C25 H25 . . 124.3 ?
S2 C25 H25 . . 124.3 ?
C23 C26 C27 . . 112.14(17) ?
C23 C26 H26A . . 109.2 ?
C27 C26 H26A . . 109.2 ?
C23 C26 H26B . . 109.2 ?
C27 C26 H26B . . 109.2 ?
H26A C26 H26B . . 107.9 ?
C28 C27 C32 . . 118.7(2) ?
C28 C27 C26 . . 121.2(2) ?
C32 C27 C26 . . 120.1(2) ?
C27 C28 C29 . . 120.6(2) ?
C27 C28 H28 . . 119.7 ?
C29 C28 H28 . . 119.7 ?
C30 C29 C28 . . 120.3(2) ?
C30 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
C29 C30 C31 . . 119.4(2) ?
C29 C30 H30 . . 120.3 ?
C31 C30 H30 . . 120.3 ?
C30 C31 C32 . . 120.5(2) ?
C30 C31 H31 . . 119.8 ?
C32 C31 H31 . . 119.8 ?
C31 C32 C27 . . 120.6(2) ?
C31 C32 H32 . . 119.7 ?
C27 C32 H32 . . 119.7 ?
N3 C33 C34 . . 107.54(18) ?
N3 C33 C21 . . 121.77(18) ?
C34 C33 C21 . . 130.56(19) ?
C33 C34 C35 . . 107.30(19) ?
C33 C34 H34 . . 126.3 ?
C35 C34 H34 . . 126.3 ?
C36 C35 C34 . . 107.60(19) ?
C36 C35 H35 . . 126.2 ?
C34 C35 H35 . . 126.2 ?
C35 C36 N3 . . 107.62(19) ?
C35 C36 H36 . . 126.2 ?
N3 C36 H36 . . 126.2 ?
N4 C37 C38 . . 107.43(19) ?
N4 C37 C21 . . 123.56(18) ?
C38 C37 C21 . . 129.0(2) ?
C37 C38 C39 . . 107.6(2) ?
C37 C38 H38 . . 126.2 ?
C39 C38 H38 . . 126.2 ?
C40 C39 C38 . . 107.39(19) ?
C40 C39 H39 . . 126.3 ?
C38 C39 H39 . . 126.3 ?
N4 C40 C39 . . 107.89(19) ?
N4 C40 H40 . . 126.1 ?
C39 C40 H40 . . 126.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C5 . 1.717(2) ?
S1 C2 . 1.736(2) ?
N1 C16 . 1.368(3) ?
N1 C13 . 1.371(3) ?
N1 H1N . 0.87(3) ?
N2 C17 . 1.367(3) ?
N2 C20 . 1.374(3) ?
N2 H2N . 0.84(3) ?
C1 C17 . 1.508(3) ?
C1 C13 . 1.513(3) ?
C1 C2 . 1.516(3) ?
C1 H1 . 1.0000 ?
C2 C3 . 1.363(3) ?
C3 C4 . 1.433(3) ?
C3 C6 . 1.510(3) ?
C4 C5 . 1.358(3) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C6 C7 . 1.519(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.388(3) ?
C7 C12 . 1.401(3) ?
C8 C9 . 1.395(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.384(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.389(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.392(4) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.376(3) ?
C14 C15 . 1.424(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.372(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.380(3) ?
C18 C19 . 1.419(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.380(3) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
S2 C25 . 1.718(2) ?
S2 C22 . 1.733(2) ?
N3 C33 . 1.370(3) ?
N3 C36 . 1.373(3) ?
N3 H3N . 0.87(3) ?
N4 C40 . 1.372(3) ?
N4 C37 . 1.373(3) ?
N4 H4N . 0.91(3) ?
C21 C37 . 1.506(3) ?
C21 C33 . 1.515(3) ?
C21 C22 . 1.516(3) ?
C21 H21 . 1.0000 ?
C22 C23 . 1.367(3) ?
C23 C24 . 1.435(3) ?
C23 C26 . 1.511(3) ?
C24 C25 . 1.360(3) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
C26 C27 . 1.518(3) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.392(3) ?
C27 C32 . 1.397(3) ?
C28 C29 . 1.399(3) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.386(3) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.388(4) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.393(3) ?
C31 H31 . 0.9500 ?
C32 H32 . 0.9500 ?
C33 C34 . 1.377(3) ?
C34 C35 . 1.422(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.370(3) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C37 C38 . 1.380(3) ?
C38 C39 . 1.418(3) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.373(3) ?
C39 H39 . 0.9500 ?
C40 H40 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N N3 . 0.87(3) 2.61(3) 3.270(3) 134(3) yes
N4 H4N S2 . 0.91(3) 2.86(3) 3.191(2) 103(2) yes
N1 -H1N Cg6 . 0.87(3) 2.65(3) 3.300(2) 133(3) yes
N2 -H2N Cg7 . 0.84(3) 2.53(3) 3.249(2) 145(3) yes
N3 -H3N Cg3 . 0.87(3) 2.70(3) 3.335(2) 131(3) yes
N4 -H4N Cg2 . 0.91(3) 2.51(3) 3.207(2) 134(3) yes
C5 -H5 Cg8 4_475 0.95 2.98 3.931(3) 177 yes
C6 -H6B Cg8 4_565 0.99 2.79 3.697(3) 153 yes
C10 -H10 Cg7 4_465 0.95 2.86 3.544(3) 130 yes
C11 -H11 Cg5 4_465 0.95 2.98 3.874(3) 157 yes
C25 -H25 Cg4 2_764 0.95 2.98 3.924(3) 176 yes
C26 -H26A Cg4 2_654 0.99 2.77 3.684(3) 153 yes
C30 -H30 Cg3 2_664 0.95 2.88 3.585(3) 132 yes
C31 -H31 Cg1 2_664 0.95 2.97 3.863(3) 156 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C17 C1 C2 C3 . . . . 141.6(2) ?
C13 C1 C2 C3 . . . . -90.2(3) ?
C17 C1 C2 S1 . . . . -44.1(2) ?
C13 C1 C2 S1 . . . . 84.15(19) ?
C5 S1 C2 C3 . . . . 0.81(17) ?
C5 S1 C2 C1 . . . . -174.41(17) ?
C1 C2 C3 C4 . . . . 174.28(19) ?
S1 C2 C3 C4 . . . . -0.5(2) ?
C1 C2 C3 C6 . . . . -6.8(3) ?
S1 C2 C3 C6 . . . . 178.40(16) ?
C2 C3 C4 C5 . . . . -0.1(3) ?
C6 C3 C4 C5 . . . . -179.1(2) ?
C3 C4 C5 S1 . . . . 0.7(2) ?
C2 S1 C5 C4 . . . . -0.88(18) ?
C2 C3 C6 C7 . . . . -115.1(2) ?
C4 C3 C6 C7 . . . . 63.7(3) ?
C3 C6 C7 C8 . . . . -120.0(2) ?
C3 C6 C7 C12 . . . . 60.1(3) ?
C12 C7 C8 C9 . . . . -0.3(3) ?
C6 C7 C8 C9 . . . . 179.8(2) ?
C7 C8 C9 C10 . . . . 0.7(3) ?
C8 C9 C10 C11 . . . . -0.6(3) ?
C9 C10 C11 C12 . . . . 0.1(3) ?
C10 C11 C12 C7 . . . . 0.3(3) ?
C8 C7 C12 C11 . . . . -0.3(3) ?
C6 C7 C12 C11 . . . . 179.67(19) ?
C16 N1 C13 C14 . . . . 0.0(2) ?
C16 N1 C13 C1 . . . . -177.46(19) ?
C17 C1 C13 N1 . . . . -47.6(2) ?
C2 C1 C13 N1 . . . . -176.43(19) ?
C17 C1 C13 C14 . . . . 135.5(2) ?
C2 C1 C13 C14 . . . . 6.7(3) ?
N1 C13 C14 C15 . . . . 0.0(2) ?
C1 C13 C14 C15 . . . . 177.2(2) ?
C13 C14 C15 C16 . . . . 0.0(3) ?
C13 N1 C16 C15 . . . . 0.0(2) ?
C14 C15 C16 N1 . . . . 0.0(3) ?
C20 N2 C17 C18 . . . . 0.4(2) ?
C20 N2 C17 C1 . . . . -177.61(18) ?
C13 C1 C17 N2 . . . . -55.8(2) ?
C2 C1 C17 N2 . . . . 70.8(3) ?
C13 C1 C17 C18 . . . . 126.7(2) ?
C2 C1 C17 C18 . . . . -106.7(2) ?
N2 C17 C18 C19 . . . . -0.3(2) ?
C1 C17 C18 C19 . . . . 177.5(2) ?
C17 C18 C19 C20 . . . . 0.2(2) ?
C17 N2 C20 C19 . . . . -0.3(2) ?
C18 C19 C20 N2 . . . . 0.1(2) ?
C37 C21 C22 C23 . . . . -140.9(2) ?
C33 C21 C22 C23 . . . . 91.1(2) ?
C37 C21 C22 S2 . . . . 44.7(2) ?
C33 C21 C22 S2 . . . . -83.3(2) ?
C25 S2 C22 C23 . . . . -0.63(17) ?
C25 S2 C22 C21 . . . . 174.56(17) ?
C21 C22 C23 C24 . . . . -174.53(19) ?
S2 C22 C23 C24 . . . . 0.3(2) ?
C21 C22 C23 C26 . . . . 6.8(3) ?
S2 C22 C23 C26 . . . . -178.37(16) ?
C22 C23 C24 C25 . . . . 0.3(3) ?
C26 C23 C24 C25 . . . . 179.0(2) ?
C23 C24 C25 S2 . . . . -0.8(2) ?
C22 S2 C25 C24 . . . . 0.80(18) ?
C22 C23 C26 C27 . . . . 114.7(2) ?
C24 C23 C26 C27 . . . . -63.9(3) ?
C23 C26 C27 C28 . . . . 118.9(2) ?
C23 C26 C27 C32 . . . . -60.9(3) ?
C32 C27 C28 C29 . . . . 0.0(3) ?
C26 C27 C28 C29 . . . . -179.7(2) ?
C27 C28 C29 C30 . . . . -0.4(3) ?
C28 C29 C30 C31 . . . . 0.3(3) ?
C29 C30 C31 C32 . . . . 0.3(3) ?
C30 C31 C32 C27 . . . . -0.6(3) ?
C28 C27 C32 C31 . . . . 0.5(3) ?
C26 C27 C32 C31 . . . . -179.75(19) ?
C36 N3 C33 C34 . . . . 0.6(2) ?
C36 N3 C33 C21 . . . . 176.96(18) ?
C37 C21 C33 N3 . . . . 45.3(3) ?
C22 C21 C33 N3 . . . . 174.30(19) ?
C37 C21 C33 C34 . . . . -139.3(2) ?
C22 C21 C33 C34 . . . . -10.3(3) ?
N3 C33 C34 C35 . . . . -0.4(3) ?
C21 C33 C34 C35 . . . . -176.2(2) ?
C33 C34 C35 C36 . . . . 0.0(3) ?
C34 C35 C36 N3 . . . . 0.4(2) ?
C33 N3 C36 C35 . . . . -0.7(2) ?
C40 N4 C37 C38 . . . . -0.1(2) ?
C40 N4 C37 C21 . . . . 178.37(19) ?
C33 C21 C37 N4 . . . . 58.7(3) ?
C22 C21 C37 N4 . . . . -68.0(3) ?
C33 C21 C37 C38 . . . . -123.2(2) ?
C22 C21 C37 C38 . . . . 110.2(2) ?
N4 C37 C38 C39 . . . . -0.1(2) ?
C21 C37 C38 C39 . . . . -178.4(2) ?
C37 C38 C39 C40 . . . . 0.2(2) ?
C37 N4 C40 C39 . . . . 0.2(2) ?
C38 C39 C40 N4 . . . . -0.2(2) ?