#------------------------------------------------------------------------------
#$Date: 2023-12-23 03:53:45 +0100 (Sat, 23 Dec 2023) $
#$Revision: 288520 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022982.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_2022982
loop_
_publ_author_name
'Guliyeva, Narmina A.'
'Burkin, Gleb M.'
'Annadurdyyeva, Selbi'
'Khrustalev, Victor N.'
'Atio\(glu, Zeliha'
'Akkurt, Mehmet'
'Bhattarai, Ajaya'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of dimethyl
 4-hydroxy-5,4′-dimethyl-2′-(toluene-4-sulfonylamino)biphenyl-2,3-dicarboxylate
;
_journal_coeditor_code           JY2041
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              62
_journal_page_last               66
_journal_paper_doi               10.1107/S205698902301071X
_journal_volume                  80
_journal_year                    2023
_chemical_formula_iupac          'C25 H25 N O7 S'
_chemical_formula_moiety         'C25 H25 N O7 S'
_chemical_formula_sum            'C25 H25 N O7 S'
_chemical_formula_weight         483.52
_chemical_name_common
;
Dimethyl
4-hydroxy-5,4'-dimethyl-2'-(toluene-4-sulfonylamino)biphenyl-2,3-dicarboxylate
;
_chemical_name_systematic
;
Dimethyl 4-hydroxy-5,4'-dimethyl-2'-{[(4-methylphenyl)sulfonyl]amino}biphenyl-\
2,3-dicarboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 109.4092(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.52978(9)
_cell_length_b                   18.87277(12)
_cell_length_c                   10.63916(7)
_cell_measurement_reflns_used    26913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.767
_cell_measurement_theta_min      4.398
_cell_volume                     2372.88(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 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37027
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.784
_diffrn_reflns_theta_min         3.740
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.443
_refine_ls_extinction_coef       0.00097(9)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0419P)^2^+1.2070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                4842
_reflns_number_total             5051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2041sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022982
_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   0.719
_shelx_estimated_absorpt_t_max   0.795
_shelx_hkl_file
;
   0   0   1 12.6030 9.65774  42
   0   0   2 538841. 20015.8  42
   0   0   3 52.1187 37.4717  42
   0   0   4 74253.3 2986.27  42
   0   0  -5 68.5328 55.6378  41
   0   0   5-6.15399 24.0182  47
   0   0   5-20.2757 43.8952  42
   0   0  -6 28785.9 1399.28  41
   0   0   6 27875.2 1444.94  42
   0   0   6 29905.6 1208.32  43
   0   0   6 28475.6 1198.38  47
   0   0   7-10.5686 37.9448  43
   0   0   7 27.5857 34.4823   6
   0   0   7-33.5603 72.6563  42
   0   0   7 20.3272 34.7929   4
   0   0  -7-28.2841 61.2339  41
   0   0   7 10.1525 38.0717  47
   0   0   7 20.2261 37.9236  16
   0   0   7 43.5508 32.6635  18
   0   0  -8 9091.69 732.887  41
   0   0   8 8417.98 752.342  42
   0   0   8 9287.34 506.702   6
   0   0   8 10062.5 502.212  18
   0   0   8 10566.4 536.465  16
   0   0   8 9726.61 531.811  43
   0   0   9 19.6839 38.4127  18
   0   0  -9 38.2180 82.7389  41
   0   0   9-43.8461 82.2061  42
   0   0   9-11.8257 46.1550   6
   0   0   9-13.6804 44.4262  43
   0   0   9-22.6539 42.4740   5
   0   0  10 557.376 101.326   6
   0   0  10 552.331 97.6406   5
   0   0  10 553.914 103.524  43
   0   0  10 539.257 86.3260  18
   0   0  11-8.41471 42.7290  17
   0   0  11 44.1669 46.8483  15
   0   0  11 27.4686 48.5600   6
   0   0  11 40.4761 43.8196  43
   0   0  11 23.9131 39.5464   5
   0   0 -12 481.650 57.6160  31
   0   0  12 440.479 61.1807  15
   0   0  12 407.216 53.9724   5
   0   0  12 440.314 61.0004  17
   0   0  12 347.529 58.1335  43
   0   1   0 24.3170 7.94076  48
   0  -1   1 102610. 3788.82  42
   0  -1   1 99655.6 3788.38  10
   0  -1   2 1480.29 125.787  42
   0  -1   3 100640. 3886.52  42
   0  -1   4 35538.9 1539.85  42
   0  -1   5 10348.9 474.898  47
   0  -1   5 10098.2 635.406  42
   0  -1  -5 10607.8 611.638  41
   0  -1   6 3945.15 248.658  47
   0  -1   6 3838.90 250.482  43
   0  -1  -6 4516.62 381.264  41
   0  -1   6 4142.11 397.637  42
   0   1   7 3534.98 247.528  16
   0   1   7 3268.15 229.281  18
   0  -1   7 3483.07 248.990  16
   0  -1   7 3470.95 231.548  18
   0  -1   7 3053.31 229.203   6
   0   1   7 2786.43 219.994   6
   0  -1  -7 3384.26 369.556  41
   0  -1   7 3617.75 409.796  42
   0  -1   7 3442.06 243.418  47
   0  -1   7 3934.64 256.754   4
   0  -1   7 3543.89 249.690  43
   0  -1   8 159.811 114.432  42
   0   1   8 27.4782 35.7854  19
   0   1   8 10.8311 38.9194   6
   0  -1   8 33.0100 49.1362   6
   0  -1   8 12.0518 45.2208  16
   0  -1   8 85.3335 42.3485  18
   0   1   8 47.6601 51.6160  16
   0   1   8 90.1501 53.1430  18
   0  -1  -8 102.293 82.5480  41
   0   1   8 63.2267 51.0386   5
   0  -1   8 37.6187 45.0482  43
   0   1   9 5341.39 344.102   5
   0   1   9 5439.18 346.415   6
   0  -1   9 5391.25 350.323   6
   0  -1   9 5353.87 321.681  18
   0   1   9 5738.44 336.575  18
   0  -1   9 5780.75 348.235   5
   0  -1   9 5471.42 368.875  43
   0  -1   9 4450.33 544.845  42
   0  -1  -9 4994.84 536.044  41
   0  -1  10 4559.87 274.685  18
   0   1  10 4657.10 289.318  18
   0  -1  10 4529.24 324.676  43
   0   1  10 5049.98 315.812  15
   0   1  10 5071.31 322.634   6
   0  -1  10 4593.80 303.981   5
   0  -1  10 5092.17 325.295   6
   0   1  10 5040.26 317.698   5
   0   1  11 4653.82 271.101   5
   0  -1  11 4303.73 278.308   6
   0  -1  11 4066.72 256.205   5
   0   1  11 4914.36 285.022   6
   0   1  11 4494.04 240.666  18
   0   1  11 4067.71 265.430  15
   0  -1  11 4420.39 273.514  15
   0   1  11 4009.00 261.017  17
   0   1 -11 4526.46 249.517  30
   0  -1  11 3552.71 266.417  43
   0  -1  12 530.671 70.5765  43
   0   1  12 592.211 71.8828  15
   0  -1  12 526.603 69.1460  15
   0   1  12 622.690 69.7041  17
   0  -1  12 580.776 67.0862  17
   0  -1  12 537.271 60.0001   5
   0   1  12 666.807 69.6612   5
   0   1 -12 678.488 71.9552  31
   0  -1 -12 556.331 57.6536  31
   0   2   0 410979. 15234.4  48
   0  -2   1 42102.4 1620.34  42
   0   2   1 42162.2 1621.05  42
   0   2   1 42986.9 1615.99  45
   0  -2   2 8549.86 410.221  42
   0   2   2 8203.16 404.557  42
   0   2   3 126.813 48.8663  42
   0  -2   3 189.374 54.9135  42
   0  -2   4 45580.6 1925.23  42
   0   2   4 46110.9 1928.34  42
   0   2   5 4576.09 255.328  47
   0  -2   5 4602.08 254.253  47
   0   2   5 4561.37 258.591  43
   0  -2   5 4717.06 259.432  43
   0  -2  -5 4890.66 365.935  41
   0   2   5 4858.90 391.077  42
   0  -2   5 4246.43 370.390  42
   0   2  -5 4213.38 343.267  41
   0   2   6 5177.39 305.252  47
   0  -2   6 5515.84 307.877  47
   0   2   6 5708.18 316.186  43
   0  -2   6 5122.63 306.961  43
   0  -2  -6 5167.22 431.308  41
   0   2  -6 5921.31 453.660  41
   0  -2   6 5145.83 463.498  42
   0   2   6 4932.91 452.878  42
   0   2   7 18.1252 29.4611  18
   0  -2   7 25.1449 28.7230  18
   0  -2   7 268.217 114.772  42
   0   2   7 101.963 82.2764  42
   0   2   7 9.06436 29.4669  19
   0  -2   7 41.1369 40.1609  16
   0   2  -7 28.2055 61.0776  41
   0  -2  -7 28.0673 60.7786  41
   0   2   7 139.116 54.3488  43
   0  -2   7 73.8806 53.6036  43
   0  -2   7 19.6879 31.9960   4
   0  -2   7 101.312 50.2739  47
   0   2   7 41.2187 41.7580  47
   0   2   8 35648.0 1923.09  42
   0   2  -8 40320.8 1893.58  41
   0  -2   8 37987.2 1943.17  42
   0  -2  -8 39778.2 1900.26  41
   0   2   8 36476.6 1552.04   5
   0  -2   8 36732.0 1558.83   6
   0   2   8 36976.1 1540.66  19
   0  -2   8 37882.8 1580.82  43
   0   2   8 35416.3 1573.31  43
   0   2   8 38026.4 1550.53  18
   0  -2   8 41168.7 1591.93  16
   0  -2   8 37056.0 1530.40  18
   0   2   9 1676.70 325.085  42
   0  -2   9 1473.77 305.561  42
   0  -2  -9 2150.94 339.747  41
   0   2   9 1937.28 178.885  18
   0   2  -9 2102.19 333.137  41
   0   2   9 1816.36 169.448  19
   0  -2   9 1921.57 200.540  43
   0   2   9 2489.89 222.229  43
   0  -2   9 2072.16 190.368   5
   0  -2   9 1978.54 193.308   6
   0   2   9 1979.73 188.673   5
   0  -2  10 444.054 97.4021   6
   0   2  10 348.141 80.5031   5
   0  -2  10 356.674 80.1683   5
   0   2  10 441.910 89.6428  18
   0  -2  10 505.448 99.7492  43
   0   2  10 411.588 92.5005  43
   0   2  10 368.096 83.4289  15
   0  -2  11 467.552 87.3432   6
   0   2  11 403.352 74.1721   5
   0  -2  11 412.266 72.5047   5
   0   2  11 393.532 76.8117  15
   0  -2  11 339.661 74.0527  15
   0  -2  11 364.416 78.4252  43
   0   2  11 329.651 74.1735  43
   0   2  11 421.069 75.8367  17
   0   2 -12 821.794 85.3907  31
   0   2  12 954.394 85.5946   5
   0  -2  12 694.230 67.5848   5
   0  -2  12 871.152 87.1391  15
   0   2  12 1017.88 90.5546  15
   0   2  12 885.635 83.6175  17
   0  -2  12 1055.59 86.2792  17
   0   3   0 42.5139 19.8658  48
   0   3   1 5283.43 264.295  48
   0   3   1 4993.67 241.087  45
   0  -3   1 4817.65 228.703  42
   0   3   1 4677.35 228.074  42
   0  -3   2 588.712 77.9344  42
   0   3   2 549.484 73.8577  42
   0   3   3 28925.2 1254.48  42
   0  -3   3 30064.9 1259.08  42
   0  -3  -4 10156.4 554.370  41
   0   3  -4 10208.0 557.336  41
   0   3   4 10757.8 595.080  42
   0  -3   4 10748.1 599.181  42
   0  -3   5 226.563 89.5299  42
   0   3   5 187.495 93.3145  42
   0  -3   5 262.257 51.2970  43
   0   3   5 205.645 49.8602  43
   0  -3   5 255.951 49.8272  47
   0   3   5 120.599 41.4104  47
   0   3  -5 344.711 93.6184  41
   0  -3  -5 305.811 90.4409  41
   0  -3   6 3483.17 228.612  47
   0   3   6 3488.47 228.919  47
   0   3   6 3338.41 232.514  43
   0  -3   6 3456.09 231.242  43
   0   3  -6 3217.57 327.443  41
   0  -3   6 3622.53 373.010  42
   0   3   6 3787.95 386.127  42
   0  -3  -6 3027.12 314.496  41
   0   3  -7 43588.4 1695.72  38
   0  -3   7 44698.6 1727.80  16
   0   3   7 43515.0 1720.64  16
   0   3   7 39431.6 1692.51  18
   0   3   7 40105.7 1694.90   6
   0  -3   7 41640.5 1721.97  43
   0   3   7 42391.0 1724.83  43
   0  -3   7 42095.3 1716.37  47
   0   3   7 42431.5 1720.11  47
   0  -3  -7 45762.8 1990.75  41
   0  -3   7 39640.4 2020.50  42
   0   3   7 38961.3 2025.68  42
   0   3  -7 44129.0 1987.64  41
   0   3   7 39701.7 1701.79  19
   0  -3   7 46063.1 1720.32   4
   0   3   7 39665.1 1693.77   5
   0   3   8 237.367 65.8008  18
   0  -3   8 301.162 82.9945  16
   0  -3   8 186.655 65.2656  43
   0   3   8 242.245 79.8253  43
   0  -3   8 360.866 84.2024   6
   0  -3  -8 434.790 145.111  41
   0   3  -8 201.142 103.059  41
   0  -3   8 278.344 136.429  42
   0   3   8 203.652 125.049  42
   0   3   8 257.799 71.3361  19
   0   3  -8 234.681 63.3260  38
   0   3   8 246.150 70.1283   5
   0  -3   9 19572.0 875.808   6
   0   3   9 18818.8 857.070   5
   0   3   9 16115.3 1169.01  42
   0  -3   9 15260.4 1139.35  42
   0  -3  -9 19619.0 1170.27  41
   0   3  -9 18613.5 1155.18  41
   0   3   9 18323.7 837.844  19
   0   3   9 18068.2 840.582  15
   0  -3   9 17603.7 871.952  43
   0   3   9 17514.1 876.417  43
   0  -3   9 21003.2 898.612  16
   0   3   9 19049.6 846.975  18
   0  -3  10 5651.75 341.695   5
   0   3  10 5582.86 348.052   5
   0  -3  10 6330.23 371.797   6
   0   3  10 6363.05 360.458  15
   0   3 -10 6245.75 340.525  36
   0   3  10 5711.86 349.630  17
   0   3  10 6243.61 346.626  18
   0  -3  10 5265.60 361.033  43
   0   3  10 5511.00 366.623  43
   0  -3  11 2570.22 206.786  43
   0   3  11 2664.82 211.147  43
   0   3  11 3371.56 199.962  18
   0   3  11 3003.98 206.143  17
   0   3  11 2805.61 203.200  15
   0  -3  11 2930.68 211.306   6
   0  -3  11 2580.22 185.836   5
   0   3  11 3146.40 209.821   5
   0   3  12 134.255 35.6732  17
   0  -3  12 129.421 34.3663  17
   0   3  12 135.190 38.9358   5
   0  -3  12 85.3859 22.0824   5
   0   3 -12 73.5471 36.1999  31
   0   3  12 144.227 37.7519  15
   0  -3  12 132.826 38.5332  15
   0   4   0 4051.19 235.759  48
   0   4   1 39699.5 1575.39  45
   0   4   1 41555.4 1607.70  48
   0   4   1 39470.9 1539.50  42
   0   4  -1 39474.0 1531.38  41
   0  -4   1 40732.3 1540.99  42
   0  -4  -1 41192.3 1532.84  41
   0  -4   2 63135.4 2447.15  42
   0   4   2 63249.3 2447.04  42
   0  -4  -3 15117.1 694.136  41
   0  -4   3 15181.8 721.945  42
   0   4   3 15217.0 721.443  42
   0  -4  -4 686.320 110.762  41
   0   4  -4 593.949 107.110  41
   0  -4   4 572.910 111.050  42
   0   4   4 655.484 123.991  42
   0  -4  -5 48591.3 2021.70  41
   0   4   5 49373.0 2087.95  42
   0   4  -5 47050.4 2022.28  41
   0  -4   5 46459.0 2068.91  42
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   5  16   5 117.140 52.9900  14
   5  16   5 64.2177 38.1240   7
   5 -16   5 167.497 49.9274  34
   5  16   5 103.864 39.8987  19
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   7   4   5 198.264 72.7737  47
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   7   5  -7 17511.1 777.420  39
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   7   5  -6 11368.8 778.360  46
   7  -5  -6 13435.5 837.606  46
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   7   5  -5 4595.28 361.414  45
   7  -5  -5 5120.09 458.187  46
   7   5  -5 4619.69 428.168  46
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   7   5  -4 10157.8 598.019  45
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   7   6   3 1713.87 181.886  33
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   7   6   4 2020.90 338.387  42
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   7   6   5 3899.63 278.237  47
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   7   6   5 3376.11 456.584  42
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   7   6   6 1630.76 166.817  47
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   7  -6   7 8903.35 425.696  34
   7   6   7 8765.75 436.629   8
   7   6   7 8313.27 439.220  43
   7  -6   7 8083.56 438.213  43
   7   6   8 543.189 72.3351   8
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   7   6   8 689.286 82.7860  33
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   7   6   8 436.763 70.6643  19
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   7   7  -9 6763.81 385.376  29
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   8  -1  -3 42088.4 2133.66  46
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   8   1   1 5541.13 305.030  34
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   8   1   2 8454.38 434.024  34
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   8  -1   3 1383.69 273.291  42
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   8   1   4 2573.80 206.279  35
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   8   1   4 2188.60 189.991  34
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   8  -1   5 3980.08 288.451  47
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   8  -1   5 3963.18 485.615  42
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   8  -1   5 3760.20 261.645  34
   8   1   5 3535.79 257.756  35
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   8  -1   6 710.271 111.047  47
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   8   1   6 772.867 87.6140  15
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   8  -1   7 2672.23 211.747  43
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   8   1   8 765.444 83.6843  33
   8  -1   8 673.670 79.7491  33
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   8  -2  -9 4992.22 550.228  46
   8   2  -9 5005.87 571.398  46
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   8  -2  -8 12381.8 912.970  46
   8   2  -8 11473.5 891.962  46
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   8  -2  -7-75.1594 134.933  46
   8   2  -7 37.3093 127.730  46
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  -8   2   6 2015.25 186.230  25
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   8  -2  -6 1802.50 297.540  46
   8   2  -6 2005.28 318.693  46
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  -8   2   5 2561.24 186.041  43
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   8  -2  -5 2513.58 332.959  46
   8   2  -5 2194.35 310.314  46
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   8  -2  -4 1941.79 292.454  46
   8   2  -4 2221.08 313.848  46
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  -8   2   4 2363.08 221.346  28
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  -8   2   4 2662.85 194.202  23
  -8   2   3 759.128 99.9721  13
  -8   2   3 575.032 109.032  28
  -8   2   3 663.529 110.527  27
  -8  -2   3 442.496 97.2552  27
   8  -2  -3 646.074 162.159  46
   8   2  -3 224.803 119.527  46
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  -8  -2   3 380.808 88.7774  32
  -8   2   2 123.376 55.8241  27
  -8  -2   2 88.3272 58.7278  27
   8  -2  -2 108.014 77.4713  46
   8   2  -2 81.1115 92.6621  46
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  -8   2   2 235.289 47.0131  22
  -8   2   2 193.807 125.956  10
  -8  -2   2 37.9363 71.2728  10
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  -8   2   1 27831.7 1513.54  41
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  -8   2   1 27400.4 1227.98  27
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   8  -2  -1 30710.9 1196.60  47
   8   2  -1 30100.8 1193.63  47
   8  -2  -1 30763.5 1461.04  46
   8   2  -1 31269.4 1459.43  46
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  -8  -2   1 28516.1 1573.39  10
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   8   2  -1 29745.7 1190.54  35
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   8  -2   0 16109.0 920.416  46
   8   2   0 13742.4 885.168  46
   8  -2   0 16579.7 691.742  47
   8   2   0 14556.5 680.236  47
   8   2   0 16394.4 697.889  35
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   8  -2   1 3418.03 216.984  34
   8   2   1 3919.62 256.753  35
   8   2   1 3402.11 221.976  34
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   8  -2   1 3587.47 240.657  47
   8   2   1 3568.74 241.329  47
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   8  -2   1 3539.94 387.224  46
   8   2   1 3727.10 398.334  46
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   8   2   2 10984.3 546.556  34
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   8  -2   2 12415.1 580.104  47
   8   2   2 11732.3 572.388  47
   8  -2   2 10989.3 792.142  46
   8   2   2 11657.3 810.686  46
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   8   2   3 1926.65 179.527  35
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   8   2   3 1704.25 159.967  34
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   8  -2   3 1979.73 180.994  47
   8   2   3 1527.77 167.039  47
   8  -2   3 2520.60 363.378  42
   8  -2   3 1583.27 292.174  46
   8   2   3 1356.26 274.219  46
   8   2   3 2245.51 340.513  42
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   8   2   4 15630.9 721.512  35
   8  -2   4 15284.7 702.825  34
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   8  -2   4 15142.1 734.286  47
   8   2   4 15025.5 730.928  47
   8   2   4 15122.5 1039.16  42
   8  -2   4 15084.5 1039.54  42
   8  -2   4 15050.5 1028.56  46
   8   2   4 13236.4 987.717  46
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   8  -2   5 2643.04 224.389  47
   8   2   5 2323.95 210.488  47
   8   2   5 2050.71 349.134  42
   8  -2   5 1683.79 329.701  42
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   8   2   5 2214.51 168.912  15
   8   2   6 8831.72 476.028  33
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   8  -2   6 8059.01 468.019  47
   8   2   6 8664.97 476.047  47
   8   2   7 2105.72 177.910  43
   8  -2   7 1810.26 168.774  43
   8  -2   7 1685.77 161.006  47
   8   2   7 1854.91 166.280  47
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   8   2   8 728.787 74.5006   8
   8  -2   8 774.828 82.8522  33
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   8   2   8 792.446 82.6196  33
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  -8   3  11 3961.32 253.987  11
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  -8  -3  11 3352.45 255.692   4
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  -8   3  11 3550.04 233.316  43
  -8   3  10 869.927 134.378   4
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  -8   3  10 903.325 125.275  11
  -8   3  10 769.550 129.508  18
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  -8   3   9 2858.85 259.555  18
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  -8   3   9 3141.62 233.284  43
  -8  -3   9 3571.28 249.428  24
  -8   3   9 3172.71 249.293  24
  -8   3   9 3628.48 261.022  25
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  -8   3   9 2497.30 397.024  10
  -8  -3   9 3060.33 252.180  11
  -8   3   9 3067.14 251.374  11
   8  -3  -9 2566.24 375.821  46
   8   3  -9 3082.58 429.618  46
  -8   3   9 3409.23 274.502   4
  -8  -3   9 2947.27 267.355   4
  -8   3   8 152.906 73.9034   4
  -8   3   8 123.865 62.3767  12
  -8   3   8 132.742 55.1261  16
  -8  -3   8 149.535 67.6510  12
   8  -3  -8 114.551 101.380  46
   8   3  -8 235.760 141.166  46
  -8   3   8 201.160 72.6496  25
  -8   3   8 225.619 74.0290  24
  -8  -3   8 168.760 64.8018  24
  -8   3   8 183.166 47.2676  22
  -8  -3   8 120.895 49.0562  43
  -8   3   8 202.616 61.2858  43
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  -8   3   8 115.046 62.1067  11
  -8  -3   8 222.208 127.387  10
  -8   3   8-44.2044 83.0461  10
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   8   3  -7 1832.69 311.667  46
   8  -3  -7 2564.09 367.798  46
  -8   3   7 2202.32 200.096  25
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  -8   3   7 2072.67 198.118  24
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  -8   3   7 1749.02 190.057  11
  -8   3   7 1655.88 186.004  18
  -8  -3   6 12948.0 635.336  12
  -8   3   6 11307.7 611.147  12
  -8  -3   6 14622.6 617.145  43
  -8   3   6 13902.2 610.649  43
  -8   3   6 11964.1 628.156  24
  -8   3   6 11689.9 618.428  25
  -8  -3   6 12895.2 614.902  24
  -8  -3   6 11937.4 641.723  27
  -8   3   6 11945.6 645.550  27
  -8  -3   6 12119.8 632.658  11
  -8   3   6 12137.5 633.873  11
  -8  -3   6 13533.6 970.627  10
  -8   3   6 13038.2 948.571  10
   8  -3  -6 15112.9 939.258  46
   8   3  -6 13583.5 893.307  46
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  -8   3   5 10955.7 538.828  13
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  -8   3   5 10745.6 831.507  10
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   8  -3  -5 11120.0 766.970  46
   8   3  -5 10771.7 750.107  46
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  -8  -3   5 10144.9 480.889  22
  -8   3   5 10695.7 539.885  23
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  -8   3   5 10109.8 576.800  28
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  -8   3   4 7065.64 639.656  10
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   8  -3  -4 5722.06 521.946  46
   8   3  -4 5563.33 510.945  46
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  -8   3   4 6025.59 396.372  28
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   8  -3  -3 28346.7 1487.19  46
   8   3  -3 28246.4 1486.81  46
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  -8  -3   3 29468.8 1622.45  10
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  -8   3   3 31814.0 1261.48  13
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   8  -3  -2 162.085 97.6067  46
   8   3  -2 161.819 113.602  46
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  -8   3   2 285.520 53.3040  21
  -8   3   2 237.894 136.166  10
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   8  -3  -1 567.711 84.2994  47
   8   3  -1 503.320 80.5743  47
   8  -3  -1 710.827 165.158  46
   8   3  -1 445.382 143.469  46
  -8   3   1 764.278 82.8161  22
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  -8   3   1 924.948 231.379  10
   8   3  -1 982.095 106.225  35
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   8  -3   0 109.435 78.3685  46
   8   3   0 27.1491 50.9250  46
   8  -3   0 82.9822 42.1604  47
   8   3   0 32.9385 32.1764  47
   8   3   0 71.8960 40.1401  35
   8  -3   0-11.7619 24.7043  34
  -8  -3   0-11.1062 45.0093  32
  -8   3   0 56.2033 40.5884  32
  -8   3   0 57.1626 40.5374  13
  -8   3   0 35.4899 25.6584  22
  -8   3   0 193.105 63.9097  27
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  -8  -3   0 159.055 129.137  10
  -8   3   0 164.928 118.095  10
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  -8   3  -1 1865.40 187.010  27
   8  -3   1 2225.37 176.000  47
   8   3   1 1883.83 166.483  47
   8   3   1 2179.47 183.237  35
   8  -3   1 1909.35 149.942  34
   8   3   1 1956.18 157.376  34
  -8  -3  -1 2154.65 193.903  32
   8   3   1 1830.11 276.679  46
   8  -3   1 1934.68 284.365  46
  -8   3  -1 1999.26 159.367  13
   8   3   2 6302.15 380.851  35
   8  -3   2 6907.58 359.040  34
   8   3   2 6089.96 357.149  34
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  -8   3  -2 7732.42 408.395  32
  -8   3  -2 6487.60 402.774  27
  -8  -3  -2 6941.60 409.116  27
  -8  -3  -2 6185.33 596.995  41
  -8   3  -2 5799.38 586.931  41
   8  -3   2 7327.78 604.857  46
   8   3   2 6677.82 580.501  46
   8  -3   2 7712.66 397.816  47
   8   3   2 6993.48 385.155  47
  -8   3  -2 5881.81 386.661  38
   8   3   3 32295.0 1346.42  35
   8  -3   3 32331.2 1318.20  34
  -8  -3  -3 33397.7 1382.80  32
  -8  -3  -3 32841.7 1375.90  27
  -8   3  -3 31034.0 1367.24  27
   8  -3   3 31869.9 1348.37  47
   8   3   3 31847.4 1347.37  47
  -8  -3  -3 30019.0 1684.06  41
  -8   3  -3 28087.7 1662.08  41
   8  -3   3 33061.4 1696.59  46
   8   3   3 30816.4 1665.65  46
   8   3   3 31264.1 1686.93  42
   8  -3   3 32383.4 1698.72  42
  -8   3  -3 30702.2 1359.71  38
   8   3   4 1990.71 185.070  35
   8  -3   4 2114.99 184.016  34
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  -8   3  -4 1986.17 207.105  27
  -8  -3  -4 2368.12 219.376  27
   8  -3   4 2391.30 211.692  47
   8   3   4 2387.31 208.470  47
   8   3   4 1548.54 325.217  42
  -8  -3  -4 2406.77 380.742  41
  -8   3  -4 2052.84 361.887  41
  -8   3  -4 2272.15 210.461  38
   8  -3   4 1639.79 301.450  46
   8   3   4 2225.42 350.865  46
   8  -3   4 2791.00 403.072  42
  -8  -3  -5 3654.24 275.469  32
   8   3   5 3285.27 239.679  35
   8  -3   5 3093.44 235.843  34
   8   3   5 3574.74 265.140  33
   8  -3   5 3683.45 271.581  47
   8   3   5 3497.53 265.775  47
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  -8   3  -5 3407.64 268.451  27
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  -8   3  -6 920.147 123.274  32
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  -8   3  -6 810.338 124.344  27
   8  -3   6 857.288 105.735  35
   8   3   6 683.527 112.000  33
   8   3   6 760.739 114.117  47
   8  -3   6 845.819 120.658  47
  -8   3  -7 753.830 105.723  27
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   8   3   7 702.358 99.8219  43
   8  -3   7 697.319 100.368  43
   8   3   7 816.178 105.482  47
  -8  -3  -7 651.618 97.7121  32
  -8   3  -7 826.215 106.063  32
   8  -3   7 667.427 96.3724  47
   8   3   8 89.1931 32.4508   8
  -8   3  -8 52.0716 34.3667  32
  -8  -3  -8 44.8226 32.7272  32
   8  -3   8 61.0231 33.0938  33
   8   3   8 63.3378 31.3634  33
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  -8  -4  12 2998.92 190.288   4
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  -8  -4  12 2421.82 179.725  16
  -8   4  12 2841.02 189.578  18
  -8  -4  11 202.378 59.0163  11
  -8   4  11 122.951 52.4098  11
  -8   4  11 133.976 56.0969   4
  -8  -4  11 92.7237 51.4532   4
  -8  -4  11 338.860 64.4592  43
  -8   4  11 204.681 52.8812  43
  -8  -4  11 83.2891 53.1953  16
  -8   4  11 241.347 72.0856  18
  -8  -4  11 126.847 61.9068  18
  -8   4  10 2064.11 204.746  18
  -8  -4  10 2239.04 217.898  18
  -8  -4  10 2101.54 205.599  16
  -8   4  10 2436.30 218.677   4
  -8  -4  10 2287.92 213.633   4
  -8  -4  10 1924.86 172.385  43
  -8   4  10 2242.49 184.653  43
  -8   4  10 2176.14 193.080  11
  -8  -4  10 2307.90 199.969  11
  -8   4   9 530.615 108.034  18
  -8   4   9 542.304 93.0861  16
   8  -4  -9 526.228 175.147  46
   8   4  -9 736.213 218.842  46
  -8  -4   9 604.425 96.7779  24
  -8   4   9 687.459 113.141  25
  -8   4   9 403.826 95.3811   4
  -8  -4   9 455.990 107.588   4
  -8  -4   9 592.921 94.1285  43
  -8   4   9 614.225 95.5657  43
  -8  -4   9 503.589 101.449  11
  -8   4   9 476.201 101.737  11
  -8  -4   9 433.340 176.626  10
  -8   4   9 431.668 163.073  10
  -8   4   8 9187.56 518.392  18
  -8   4   8 8518.25 473.989  16
  -8   4   8 9121.93 520.228   4
  -8   4   8 9237.88 494.704  12
  -8  -4   8 10241.5 525.763  12
   8  -4  -8 8953.49 741.608  46
   8   4  -8 9699.77 770.203  46
  -8   4   8 9495.19 512.143  25
  -8  -4   8 9478.71 484.840  24
  -8  -4   8 9439.24 485.111  43
  -8   4   8 9898.98 490.004  43
  -8  -4   8 8911.58 513.326  11
  -8   4   8 8835.99 508.269  11
  -8  -4   8 9820.21 819.861  10
  -8   4   8 9638.57 805.372  10
  -8   4   8 9300.32 442.097  22
   8   4  -7 247.656 70.6379  39
  -8   4   7 336.566 81.5345  18
   8  -4  -7 219.611 143.010  46
   8   4  -7 35.7682 122.620  46
  -8  -4   7 161.249 53.7742  24
  -8   4   7 235.247 76.6898  25
  -8  -4   7 274.238 76.6528  12
  -8   4   7 228.295 69.9430  12
  -8   4   7 49.2619 56.9582   4
  -8  -4   7 137.005 69.0741  11
  -8   4   7 161.213 66.1056  11
  -8  -4   7 129.068 131.893  10
  -8   4   7 42.8434 131.344  10
  -8   4   7 161.415 77.3403  27
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   8   7  -2 24589.3 1070.14  35
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   8  -7  -1 5841.47 310.452  47
   8   7  -1 5518.39 301.957  47
   8  -7  -1 5734.57 473.708  46
   8   7  -1 5609.14 462.425  46
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   8   7   5 507.083 86.5746   8
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   8  -8  -7 18943.5 1130.05  46
   8   8  -7 22053.7 916.609  39
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   8   8  -4 42612.7 1688.58  35
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   8  -8  -4 38732.1 1906.18  46
   8   8  -4 36572.5 1861.56  46
   8   8  -4 46966.1 1970.72  45
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   8   8  -3 1157.38 134.533  35
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   8   8   0 2773.24 196.341  47
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   8   8   1 531.727 143.302  46
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   8   8   1 523.363 81.8046  47
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   8   8   2 901.744 111.643  47
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   8   8   2 844.336 109.415   8
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   8   8   4 88.7878 51.2234   8
   8  -8   4 18.3972 44.5408  34
   8   8   4 31.6570 41.1964  35
   8   8   4 155.756 66.1378  33
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   8   8   5 224.191 60.3880   8
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   8   8   6 7514.95 366.139   8
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   8   8   7 1707.34 120.468   8
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   8   9 -11 650.083 78.4235  38
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   8   9 -10 76.1811 38.4606  29
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   8   9  -9 4799.41 294.976  29
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   8   9  -9 4287.89 280.869  39
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   8   9  -8 19266.7 862.166  29
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   8   9  -8 18612.8 862.924  39
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   8   9  -7 7165.79 400.584  29
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   8   9  -7 6969.06 410.586  39
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   8   9  -6 1539.58 170.250  39
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   8   9  -5 8449.46 640.618  46
   8   9  -5 9730.73 690.289  45
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   8   9  -4 11814.3 747.831  46
   8   9  -4 14069.5 850.991  45
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   8   9  -3 19632.4 863.296  35
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   8   9  -3 17938.4 789.090  47
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   8   9  -2 2263.53 200.000  35
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   8   9  -2 1766.47 238.895  46
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   8   9  -1 4162.83 287.861  35
   8  -9  -1 4331.19 241.831  47
   8   9  -1 3360.47 220.933  47
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  -8   9   1 3567.01 249.579   1
  -8   9   1 4014.38 475.590  10
   8   9  -1 3206.69 335.098  46
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   8 -12   4 212.680 59.9277  34
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   8  12   4 162.115 56.1451  14
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   8  12   5 30564.1 1213.43  14
   8  12   5 28423.9 1205.60  19
   8  12   6 1430.56 111.934  14
   8 -12   6 1620.83 108.770  34
   8  12   6 1411.21 113.814  19
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   8  13 -10 307.052 53.6026  38
   8  13 -10 286.654 39.7280  29
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   8  13  -9 53.0971 35.9402  39
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   8  13  -9 21.2079 32.4857  29
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   8  13  -8 9.32071 42.8382  39
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   8  13  -8 75.9871 50.3974  29
   8  13  -7 1131.78 142.824  29
   8  13  -7 1183.15 143.088  39
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   9   2   7 928.645 84.1182   8
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   9   3   3 2094.76 334.909  46
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   9   3   4 1966.80 190.086  47
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   9   3   4 1949.28 180.402  35
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   9  -3   4 1976.79 174.535  34
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   9   3   5 8054.38 434.683  47
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   9   3   5 7149.25 399.322  35
   9   3   5 8104.01 432.700  33
   9  -3   5 7907.88 408.096  34
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   9   3   7 6055.23 298.099   8
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   9  -4  -8 1985.97 334.478  46
   9   4  -8 1711.34 323.839  46
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   9 -10   5 1611.52 127.125  34
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   9  11 -10 2215.51 146.361  29
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  14   6  -6 610.194 76.2075  39
 -14   6   6 649.943 80.4554  12
  14   6  -6 527.132 72.0248  29
 -14  -6   5 8162.25 401.472  27
 -14   6   5 7750.33 375.119  25
 -14   6   5 8332.47 407.991  24
 -14  -6   5 7951.91 387.912  11
 -14   6   5 7793.66 397.080  12
 -14  -6   5 8923.04 369.396  12
  14  -6  -5 7838.14 375.888  47
 -14  -6   4 8370.68 405.635  27
 -14  -6   4 8207.12 393.641  11
 -14   6   4 8163.28 404.846  12
  14  -6  -4 8259.53 382.244  47
 -14   6   4 8279.57 411.540  24
 -14   6   4 7546.73 374.504  25
 -14   6   3 5936.50 328.356  24
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 -14  -6   3 6576.14 330.856  27
 -14   6   3 7126.22 368.166  28
  14  -6  -3 5881.70 304.497  47
  14   6  -3 6396.22 304.742  35
  14   6  -2 15155.2 621.954  35
 -14  -6   2 13668.8 624.292  27
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  14   6  -1 3948.22 207.433  35
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 -14   6   1 3512.96 219.026  28
  14  -6   0 4108.17 208.018  35
  14   6   0 5336.49 240.043  35
 -14  -6   0 3880.77 211.402  27
 -14   6   0 4820.30 240.524  28
  14   6   1 178.000 31.7935  35
 -14   7   8 3.77675 20.8547  24
 -14  -7   8 37.0419 28.7985   4
  14   7  -8 19.7160 21.7730  29
  14   7  -7 1161.06 91.5593  39
  14   7  -7 1414.54 107.753  29
 -14   7   7 1359.02 96.8485  25
 -14   7   7 1407.90 110.860  24
 -14   7   6 501.964 61.9882  25
 -14   7   6 501.661 72.5841  24
  14   7  -6 508.648 69.6061  39
  14   7  -6 423.840 60.6726  29
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 -14   7   5 33.8045 38.0729  24
 -14   7   5 71.6475 36.6073  12
 -14  -7   5 9.13141 36.3651  11
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 -14   7   4 5256.13 276.417  12
 -14  -7   4 4835.81 253.236  11
 -14  -7   3 4374.73 233.010  11
 -14   7   3 4554.13 261.117  24
 -14   7   3 4466.00 235.482  25
 -14   7   3 4465.61 251.473  12
 -14  -7   3 4350.77 241.978  27
 -14   7   3 5060.01 292.167  28
  14   7  -3 4539.73 232.704  35
 -14  -7   2 2101.78 139.558  27
 -14   7   2 2093.70 167.644  28
  14   7  -2 2072.58 141.014  35
 -14   7   1 3613.32 212.496  28
  14   7  -1 3612.15 192.290  35
 -14   7   0 1868.49 131.596  28
  14   7   0 2171.71 130.997  35
 -14  -8   8 560.586 57.8402   4
  14   8  -7 8256.79 355.053  29
 -14   8   7 8961.39 348.111  25
  14   8  -6 962.141 88.9492  39
  14   8  -6 850.721 81.6314  29
 -14   8   6 1041.53 86.6776  25
 -14   8   5 3686.29 203.251  25
 -14   8   5 3384.28 213.515  24
 -14   8   4 1633.99 120.194  25
 -14   8   4 1571.16 131.175  24
 -14   8   3 534.874 62.2552  25
 -14   8   3 345.402 64.3919  24
 -14   8   3 432.953 61.2054  12
  14   8  -2 2039.26 131.654  35
 -14   8   2 2191.05 163.206  28
 -14   8   2 1856.36 141.277  24
  14   8  -1 217.263 40.7159  35
 -14   8   1 210.653 51.9086  28
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  14   8   0 2717.70 145.026  35
  14   9  -7 1678.98 110.658  29
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 -14   9   7 2055.15 117.574  24
  14   9  -6 3310.80 177.932  39
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 -14   9   6 2872.29 172.524  24
  14   9  -5 258.953 49.9342  39
 -14   9   5 214.515 40.5634  25
  14   9  -4 3701.66 202.565  39
 -14   9   4 3082.60 181.575  25
 -14   9   3-4.22797 21.4667  25
 -14   9   2 904.781 97.6657  28
 -14   9   2 833.202 72.2534  25
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  14   9  -1 2256.35 129.672  35
 -14  10   6 118.028 26.4838  25
 -14  10   6 76.5619 23.6043  24
  14  10  -6 89.6198 25.8101  39
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  14  10  -4 509.860 60.0471  39
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  14  10  -3 2629.57 150.487  39
 -14  10   2 100.842 24.6325  25
 -14  10   2 129.038 32.7038  24
  14  10  -2 187.642 33.5835  39
  14  11  -5 79.9483 23.1510  39
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  14  11  -3 63.4198 20.5489  39
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 -15   0   7 39.0818 29.4491  11
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 -15   0   6 11461.7 485.259  12
 -15   0   6 10728.4 490.789  11
 -15   0   5 6.84360 43.8262  27
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  15   0  -4 3362.16 198.885  47
 -15   0   3 20.2866 33.5438  27
 -15   0   3-5.16273 28.4960  12
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 -15   0   1 18.7334 18.5113  12
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 -15   2   4 4891.56 258.379  12
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 -15  -2   3 994.815 85.0493  12
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 -15   2   2 972.194 87.3063  12
 -15   2   1 9073.09 402.848  27
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  15   3  -8 90.2881 23.6176  29
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 -15   3   7 229.784 42.4568  11
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 -15   3   5 916.320 91.0582  11
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 -15   3   4 413.528 67.2437  27
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 -15   3   4 374.769 62.1452  12
 -15   3   3 838.426 75.9671  24
 -15  -3   3 798.954 66.7762  12
 -15   3   3 828.316 84.5531  12
 -15   3   3 754.984 87.4358  27
 -15  -3   3 802.670 88.1193  27
 -15   3   2-6.33637 18.4685  24
 -15   3   2-5.10880 27.6506  27
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 -15   3   2 4.64706 25.1516  12
 -15   3   1 946.030 79.3169  27
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  15   4  -6 208.202 36.9501  29
 -15  -4   6 189.528 38.6466  11
 -15   4   6 117.553 33.9421  11
 -15   4   6 165.386 38.0285  12
 -15   4   6 202.813 36.6813  24
 -15  -4   5 2984.00 173.902  11
 -15   4   5 2893.53 175.046  11
 -15  -4   5 2698.44 151.469  12
 -15   4   5 3179.32 172.245  24
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 -15  -4   3 1696.78 124.465  27
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 -15   4   3 1609.71 121.742  12
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 -15   4   2 256.174 38.7254  24
 -15   4   2 267.207 45.8566  12
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 -15   4   1 50.4546 22.5218  12
 -15  -5   7 220.173 35.6247   4
 -15   5   7 293.625 36.7567  24
  15   5  -7 303.917 38.9141  29
 -15   5   6 127.476 32.1209  12
 -15   5   6 102.984 28.4638  24
 -15   5   5 712.180 71.5234  12
  15   5  -5 690.339 67.3049  39
 -15  -5   5 567.639 59.7930  11
 -15   5   5 639.191 66.1670  24
 -15  -5   4 1241.56 100.276  27
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 -15   5   4 1412.22 105.774  12
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 -15  -5   3 56.7071 26.4211  27
 -15   5   3 84.5867 30.3068  24
 -15  -5   3 62.5914 25.9211  11
 -15   5   2 293.965 39.8496  24
 -15   6   6 258.075 38.8900  24
 -15   6   5 1079.14 82.5101  12
  15   6  -5 996.817 80.4717  39
 -15   6   5 1002.89 82.2439  24
 -15   6   4 1296.28 96.1832  12
 -15   6   4 1405.64 100.207  24
 -15   6   3 414.897 51.1796  12
 -15   6   3 370.133 48.1817  24
 -15   6   2 2370.76 133.921  12
 -15   6   2 2505.53 132.771  24
 -15   7   6 316.969 38.0864  24
 -15   7   5 2362.14 136.934  24
  15   7  -5 2616.55 138.797  39
 -15   7   4 1593.00 103.194  24
  15   7  -4 1529.06 104.017  39
 -15   7   3 1018.71 77.5761  24
  15   7  -3 1127.85 83.3804  39
   0   0   0    0.00    0.00   0
TITL 23VKh_R094_auto in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  12.529777  18.872772  10.639161  90.0000 109.4092  90.0000
ZERR    4.00   0.000094   0.000123   0.000075   0.0000   0.0008   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O S
UNIT 96.00 92.00 4.00 16.00 4.00
REM  CrysAlisPro recorded range (K): Min=99.8; max=100.1; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              19950
_shelx_res_file
;
TITL G23 in P2(1)/c
CELL 1.54184  12.52978  18.87277  10.63916  90.0000 109.4092  90.0000
ZERR    4.00   0.00009   0.00012   0.00007   0.0000   0.0008   0.0000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N O S
UNIT 100 100 4 28 4
TEMP -173.0
SIZE 0.15 0.20 0.22
L.S. 12
BOND $H
ACTA
CONF
HTAB
WGHT    0.041900    1.207000
EXTI    0.000975
FVAR       3.68092
S1    5    0.475396    0.478764    0.284449    11.00000    0.01611    0.01641 =
         0.01492   -0.00276    0.00555   -0.00118
O1    4    0.873336    0.691473    0.707528    11.00000    0.02578    0.01504 =
         0.02426   -0.00483    0.00749   -0.00075
H1O   2    0.877977    0.677584    0.791124    11.00000    0.05364
O2    4    0.874906    0.613961    0.905559    11.00000    0.04140    0.02582 =
         0.01934   -0.00673    0.00980   -0.00236
O3    4    0.830609    0.499454    0.872066    11.00000    0.03564    0.02526 =
         0.01503    0.00158    0.00812   -0.00387
O4    4    0.757358    0.389192    0.638856    11.00000    0.02679    0.01798 =
         0.02214    0.00213    0.00573   -0.00347
O5    4    0.943065    0.413004    0.735221    11.00000    0.02478    0.01803 =
         0.02431    0.00317   -0.00049    0.00322
O6    4    0.405709    0.483862    0.367030    11.00000    0.01852    0.02178 =
         0.02106   -0.00275    0.00907   -0.00153
O7    4    0.435101    0.441127    0.160508    11.00000    0.02048    0.02101 =
         0.01656   -0.00498    0.00408   -0.00112
N1    3    0.591215    0.439599    0.377780    11.00000    0.01800    0.01839 =
         0.01382   -0.00247    0.00562   -0.00114
H1N   2    0.610996    0.454401    0.456246    11.00000    0.02767
C1    1    0.853410    0.630933    0.635067    11.00000    0.01459    0.01618 =
         0.01978   -0.00316    0.00432    0.00023
C2    1    0.847856    0.564335    0.691135    11.00000    0.01484    0.01729 =
         0.01665   -0.00111    0.00434    0.00043
C3    1    0.829577    0.503559    0.609428    11.00000    0.01387    0.01533 =
         0.01658    0.00018    0.00421    0.00018
C4    1    0.810824    0.510006    0.473633    11.00000    0.01381    0.01685 =
         0.01630   -0.00019    0.00410   -0.00051
C5    1    0.816822    0.577504    0.421164    11.00000    0.01763    0.02019 =
         0.01484    0.00093    0.00332   -0.00118
AFIX  43
H5    2    0.804895    0.581865    0.328531    11.00000   -1.20000
AFIX   0
C6    1    0.839399    0.637861    0.498986    11.00000    0.01757    0.01649 =
         0.02021    0.00258    0.00357   -0.00037
C7    1    0.853589    0.562140    0.832227    11.00000    0.01820    0.02066 =
         0.01784   -0.00061    0.00421    0.00165
C8    1    0.828153    0.495684    1.007271    11.00000    0.04227    0.04186 =
         0.01578    0.00337    0.00987   -0.00506
AFIX 137
H8A   2    0.772114    0.529312    1.017769    11.00000   -1.50000
H8B   2    0.903026    0.507626    1.070028    11.00000   -1.50000
H8C   2    0.807659    0.447567    1.025350    11.00000   -1.50000
AFIX   0
C9    1    0.835823    0.429588    0.663789    11.00000    0.02225    0.01674 =
         0.01254   -0.00014    0.00440    0.00138
C10   1    0.959302    0.342066    0.789243    11.00000    0.04171    0.02020 =
         0.03358    0.00678   -0.00433    0.00697
AFIX 137
H10A  2    0.937297    0.307646    0.716140    11.00000   -1.50000
H10B  2    0.912494    0.335219    0.845983    11.00000   -1.50000
H10C  2    1.039130    0.335206    0.842257    11.00000   -1.50000
AFIX   0
C11   1    0.787773    0.448126    0.380840    11.00000    0.01787    0.01627 =
         0.01305    0.00052    0.00357   -0.00012
C12   1    0.679411    0.417917    0.328724    11.00000    0.01779    0.01521 =
         0.01529    0.00137    0.00589    0.00086
C13   1    0.657918    0.365238    0.232027    11.00000    0.01860    0.01695 =
         0.01825   -0.00158    0.00447   -0.00100
AFIX  43
H13   2    0.584015    0.345727    0.197049    11.00000   -1.20000
AFIX   0
C14   1    0.742797    0.340543    0.185496    11.00000    0.02233    0.01703 =
         0.01689   -0.00109    0.00432    0.00276
C15   1    0.851383    0.368306    0.242146    11.00000    0.01990    0.02289 =
         0.02062   -0.00205    0.00740    0.00419
AFIX  43
H15   2    0.911342    0.350587    0.215119    11.00000   -1.20000
AFIX   0
C16   1    0.873058    0.421416    0.337377    11.00000    0.01754    0.02262 =
         0.01928   -0.00130    0.00477   -0.00077
AFIX  43
H16   2    0.947530    0.439937    0.373668    11.00000   -1.20000
AFIX   0
C17   1    0.511898    0.565166    0.250096    11.00000    0.01815    0.01780 =
         0.01634   -0.00080    0.00422    0.00033
C18   1    0.501260    0.621240    0.329907    11.00000    0.02838    0.02197 =
         0.01904   -0.00212    0.01141   -0.00068
AFIX  43
H18   2    0.474466    0.613267    0.402411    11.00000   -1.20000
AFIX   0
C19   1    0.530278    0.688935    0.302250    11.00000    0.02926    0.01844 =
         0.02033   -0.00225    0.00937    0.00126
AFIX  43
H19   2    0.522800    0.727321    0.356488    11.00000   -1.20000
AFIX   0
C20   1    0.570207    0.702038    0.196644    11.00000    0.01994    0.01920 =
         0.01771    0.00177    0.00293    0.00058
C21   1    0.581697    0.644796    0.119275    11.00000    0.02454    0.02436 =
         0.01496    0.00058    0.00735    0.00006
AFIX  43
H21   2    0.610046    0.652618    0.047974    11.00000   -1.20000
AFIX   0
C22   1    0.552463    0.576487    0.144466    11.00000    0.02304    0.02058 =
         0.01607   -0.00274    0.00715    0.00075
AFIX  43
H22   2    0.560012    0.538017    0.090447    11.00000   -1.20000
AFIX   0
C23   1    0.595652    0.776750    0.165574    11.00000    0.03009    0.02064 =
         0.02326    0.00321    0.00764   -0.00133
AFIX 137
H23A  2    0.525032    0.800625    0.114747    11.00000   -1.50000
H23B  2    0.646594    0.775759    0.112849    11.00000   -1.50000
H23C  2    0.631884    0.802473    0.248914    11.00000   -1.50000
AFIX   0
C24   1    0.716701    0.286003    0.075889    11.00000    0.02610    0.02505 =
         0.02620   -0.00934    0.00617    0.00350
AFIX 137
H24A  2    0.691642    0.242022    0.106367    11.00000   -1.50000
H24B  2    0.784860    0.276713    0.052752    11.00000   -1.50000
H24C  2    0.656637    0.303823   -0.002703    11.00000   -1.50000
AFIX   0
C25   1    0.850156    0.709489    0.443286    11.00000    0.03539    0.01870 =
         0.02432    0.00315    0.00543   -0.00532
AFIX 137
H25A  2    0.928138    0.726440    0.482601    11.00000   -1.50000
H25B  2    0.798536    0.742747    0.464517    11.00000   -1.50000
H25C  2    0.830820    0.706079    0.346350    11.00000   -1.50000
AFIX   0
HKLF 4
REM  G23 in P2(1)/c
REM R1 =  0.0334 for    4842 Fo > 4sig(Fo)  and  0.0345 for all    5051 data
REM    321 parameters refined using      0 restraints
END
WGHT      0.0419      1.2070
REM Instructions for potential hydrogen bonds
HTAB O1 O2
HTAB N1 O4
EQIV $1 -x+1, -y+1, -z+1
HTAB N1 O6_$1
HTAB C13 O7
REM Highest difference peak  0.332,  deepest hole -0.443,  1-sigma level  0.046
Q1    1   0.4941  0.5237  0.2682  11.00000  0.05    0.33
Q2    1   0.7362  0.4332  0.3618  11.00000  0.05    0.32
Q3    1   0.7998  0.3517  0.2107  11.00000  0.05    0.25
Q4    1   0.8351  0.4676  0.6413  11.00000  0.05    0.24
Q5    1   0.5808  0.7353  0.1807  11.00000  0.05    0.24
Q6    1   0.5439  0.6956  0.2376  11.00000  0.05    0.24
Q7    1   0.7068  0.3507  0.2136  11.00000  0.05    0.24
Q8    1   0.5331  0.5690  0.2071  11.00000  0.05    0.23
Q9    1   0.8012  0.4807  0.4311  11.00000  0.05    0.23
Q10   1   0.8027  0.5092  0.5372  11.00000  0.05    0.23
Q11   1   0.8274  0.4337  0.3675  11.00000  0.05    0.23
Q12   1   0.8330  0.5971  0.6641  11.00000  0.05    0.22
Q13   1   0.5662  0.6782  0.1537  11.00000  0.05    0.22
Q14   1   0.8377  0.6326  0.5661  11.00000  0.05    0.21
Q15   1   0.8604  0.5599  0.7581  11.00000  0.05    0.21
Q16   1   0.6801  0.3865  0.2931  11.00000  0.05    0.21
Q17   1   0.8402  0.5344  0.6544  11.00000  0.05    0.21
Q18   1   0.5201  0.5892  0.2931  11.00000  0.05    0.20
Q19   1   0.7352  0.3177  0.1365  11.00000  0.05    0.20
Q20   1   0.8126  0.6083  0.4644  11.00000  0.05    0.20
;
_shelx_res_checksum              68145
_shelxl_version_number           .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.47540(2) 0.47876(2) 0.28445(3) 0.01572(9) Uani d 1 . .
O O1 0.87334(8) 0.69147(5) 0.70753(10) 0.0219(2) Uani d 1 . .
H H1O 0.8780(19) 0.6776(12) 0.791(2) 0.054(6) Uiso d 1 . .
O O2 0.87491(9) 0.61396(5) 0.90556(9) 0.0289(2) Uani d 1 . .
O O3 0.83061(9) 0.49945(5) 0.87207(9) 0.0254(2) Uani d 1 . .
O O4 0.75736(8) 0.38919(5) 0.63886(9) 0.0229(2) Uani d 1 . .
O O5 0.94306(8) 0.41300(5) 0.73522(9) 0.0245(2) Uani d 1 . .
O O6 0.40571(7) 0.48386(5) 0.36703(9) 0.01983(19) Uani d 1 . .
O O7 0.43510(7) 0.44113(5) 0.16051(8) 0.01987(19) Uani d 1 . .
N N1 0.59121(9) 0.43960(5) 0.37778(10) 0.0167(2) Uani d 1 . .
H H1N 0.6110(15) 0.4544(9) 0.4562(18) 0.028(4) Uiso d 1 . .
C C1 0.85341(10) 0.63093(6) 0.63507(12) 0.0172(2) Uani d 1 . .
C C2 0.84786(10) 0.56433(6) 0.69114(12) 0.0165(2) Uani d 1 . .
C C3 0.82958(10) 0.50356(6) 0.60943(12) 0.0155(2) Uani d 1 . .
C C4 0.81082(10) 0.51001(6) 0.47363(12) 0.0159(2) Uani d 1 . .
C C5 0.81682(10) 0.57750(7) 0.42116(12) 0.0181(2) Uani d 1 . .
H H5 0.8049 0.5819 0.3285 0.022 Uiso calc 1 . .
C C6 0.83940(10) 0.63786(6) 0.49899(12) 0.0188(2) Uani d 1 . .
C C7 0.85359(10) 0.56214(7) 0.83223(12) 0.0193(2) Uani d 1 . .
C C8 0.82815(14) 0.49568(9) 1.00727(14) 0.0332(3) Uani d 1 . .
H H8A 0.7721 0.5293 1.0178 0.050 Uiso calc 1 . .
H H8B 0.9030 0.5076 1.0700 0.050 Uiso calc 1 . .
H H8C 0.8077 0.4476 1.0254 0.050 Uiso calc 1 . .
C C9 0.83582(10) 0.42959(6) 0.66379(11) 0.0175(2) Uani d 1 . .
C C10 0.95930(14) 0.34207(8) 0.78924(16) 0.0360(4) Uani d 1 . .
H H10A 0.9373 0.3076 0.7161 0.054 Uiso calc 1 . .
H H10B 0.9125 0.3352 0.8460 0.054 Uiso calc 1 . .
H H10C 1.0391 0.3352 0.8423 0.054 Uiso calc 1 . .
C C11 0.78777(10) 0.44813(6) 0.38084(11) 0.0161(2) Uani d 1 . .
C C12 0.67941(10) 0.41792(6) 0.32872(11) 0.0160(2) Uani d 1 . .
C C13 0.65792(10) 0.36524(6) 0.23203(12) 0.0183(2) Uani d 1 . .
H H13 0.5840 0.3457 0.1970 0.022 Uiso calc 1 . .
C C14 0.74280(11) 0.34054(7) 0.18550(12) 0.0193(2) Uani d 1 . .
C C15 0.85138(11) 0.36831(7) 0.24215(13) 0.0210(3) Uani d 1 . .
H H15 0.9113 0.3506 0.2151 0.025 Uiso calc 1 . .
C C16 0.87306(10) 0.42142(7) 0.33738(12) 0.0201(3) Uani d 1 . .
H H16 0.9475 0.4399 0.3737 0.024 Uiso calc 1 . .
C C17 0.51190(10) 0.56517(6) 0.25010(12) 0.0178(2) Uani d 1 . .
C C18 0.50126(11) 0.62124(7) 0.32991(13) 0.0222(3) Uani d 1 . .
H H18 0.4745 0.6133 0.4024 0.027 Uiso calc 1 . .
C C19 0.53028(12) 0.68894(7) 0.30225(13) 0.0224(3) Uani d 1 . .
H H19 0.5228 0.7273 0.3565 0.027 Uiso calc 1 . .
C C20 0.57021(10) 0.70204(7) 0.19664(12) 0.0198(2) Uani d 1 . .
C C21 0.58170(11) 0.64480(7) 0.11927(12) 0.0211(3) Uani d 1 . .
H H21 0.6100 0.6526 0.0480 0.025 Uiso calc 1 . .
C C22 0.55246(11) 0.57649(7) 0.14447(12) 0.0197(2) Uani d 1 . .
H H22 0.5600 0.5380 0.0904 0.024 Uiso calc 1 . .
C C23 0.59565(12) 0.77675(7) 0.16557(13) 0.0250(3) Uani d 1 . .
H H23A 0.5250 0.8006 0.1147 0.037 Uiso calc 1 . .
H H23B 0.6466 0.7758 0.1128 0.037 Uiso calc 1 . .
H H23C 0.6319 0.8025 0.2489 0.037 Uiso calc 1 . .
C C24 0.71670(12) 0.28600(7) 0.07589(14) 0.0264(3) Uani d 1 . .
H H24A 0.6916 0.2420 0.1064 0.040 Uiso calc 1 . .
H H24B 0.7849 0.2767 0.0528 0.040 Uiso calc 1 . .
H H24C 0.6566 0.3038 -0.0027 0.040 Uiso calc 1 . .
C C25 0.85016(13) 0.70949(7) 0.44329(14) 0.0273(3) Uani d 1 . .
H H25A 0.9281 0.7264 0.4826 0.041 Uiso calc 1 . .
H H25B 0.7985 0.7427 0.4645 0.041 Uiso calc 1 . .
H H25C 0.8308 0.7061 0.3463 0.041 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 0.01611(15) 0.01641(15) 0.01492(15) -0.00118(10) 0.00555(11) -0.00276(10)
O1 0.0258(5) 0.0150(4) 0.0243(5) -0.0007(3) 0.0075(4) -0.0048(3)
O2 0.0414(6) 0.0258(5) 0.0193(4) -0.0024(4) 0.0098(4) -0.0067(4)
O3 0.0356(5) 0.0253(5) 0.0150(4) -0.0039(4) 0.0081(4) 0.0016(4)
O4 0.0268(5) 0.0180(4) 0.0221(4) -0.0035(4) 0.0057(4) 0.0021(3)
O5 0.0248(5) 0.0180(4) 0.0243(5) 0.0032(4) -0.0005(4) 0.0032(4)
O6 0.0185(4) 0.0218(4) 0.0211(4) -0.0015(3) 0.0091(4) -0.0028(3)
O7 0.0205(4) 0.0210(4) 0.0166(4) -0.0011(3) 0.0041(3) -0.0050(3)
N1 0.0180(5) 0.0184(5) 0.0138(5) -0.0011(4) 0.0056(4) -0.0025(4)
C1 0.0146(5) 0.0162(6) 0.0198(6) 0.0002(4) 0.0043(4) -0.0032(4)
C2 0.0148(5) 0.0173(6) 0.0166(5) 0.0004(4) 0.0043(4) -0.0011(4)
C3 0.0139(5) 0.0153(6) 0.0166(5) 0.0002(4) 0.0042(4) 0.0002(4)
C4 0.0138(5) 0.0169(6) 0.0163(5) -0.0005(4) 0.0041(4) -0.0002(4)
C5 0.0176(5) 0.0202(6) 0.0148(5) -0.0012(4) 0.0033(4) 0.0009(4)
C6 0.0176(6) 0.0165(6) 0.0202(6) -0.0004(4) 0.0036(5) 0.0026(5)
C7 0.0182(6) 0.0207(6) 0.0178(6) 0.0016(5) 0.0042(5) -0.0006(5)
C8 0.0423(8) 0.0419(9) 0.0158(6) -0.0051(7) 0.0099(6) 0.0034(6)
C9 0.0223(6) 0.0167(6) 0.0125(5) 0.0014(5) 0.0044(4) -0.0001(4)
C10 0.0417(9) 0.0202(7) 0.0336(8) 0.0070(6) -0.0043(6) 0.0068(6)
C11 0.0179(6) 0.0163(6) 0.0130(5) -0.0001(4) 0.0036(4) 0.0005(4)
C12 0.0178(5) 0.0152(5) 0.0153(5) 0.0009(4) 0.0059(4) 0.0014(4)
C13 0.0186(6) 0.0170(6) 0.0183(6) -0.0010(4) 0.0045(5) -0.0016(4)
C14 0.0223(6) 0.0170(6) 0.0169(5) 0.0028(5) 0.0043(5) -0.0011(4)
C15 0.0199(6) 0.0229(6) 0.0206(6) 0.0042(5) 0.0074(5) -0.0020(5)
C16 0.0175(6) 0.0226(6) 0.0193(6) -0.0008(5) 0.0048(5) -0.0013(5)
C17 0.0181(6) 0.0178(6) 0.0163(5) 0.0003(4) 0.0042(4) -0.0008(4)
C18 0.0284(7) 0.0220(6) 0.0190(6) -0.0007(5) 0.0114(5) -0.0021(5)
C19 0.0293(7) 0.0184(6) 0.0203(6) 0.0013(5) 0.0094(5) -0.0023(5)
C20 0.0199(6) 0.0192(6) 0.0177(6) 0.0006(5) 0.0029(5) 0.0018(5)
C21 0.0245(6) 0.0244(6) 0.0150(5) 0.0001(5) 0.0073(5) 0.0006(5)
C22 0.0230(6) 0.0206(6) 0.0161(5) 0.0007(5) 0.0072(5) -0.0027(5)
C23 0.0301(7) 0.0206(6) 0.0233(6) -0.0013(5) 0.0076(5) 0.0032(5)
C24 0.0261(7) 0.0250(7) 0.0262(7) 0.0035(5) 0.0062(5) -0.0093(5)
C25 0.0354(7) 0.0187(6) 0.0243(7) -0.0053(5) 0.0054(6) 0.0031(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 S1 O7 . . 119.80(5) ?
O6 S1 N1 . . 104.85(5) ?
O7 S1 N1 . . 107.72(5) ?
O6 S1 C17 . . 108.52(6) ?
O7 S1 C17 . . 107.68(6) ?
N1 S1 C17 . . 107.72(6) ?
C1 O1 H1O . . 104.7(14) ?
C7 O3 C8 . . 116.17(11) ?
C9 O5 C10 . . 115.05(11) ?
C12 N1 S1 . . 123.00(8) ?
C12 N1 H1N . . 116.8(12) ?
S1 N1 H1N . . 111.3(12) ?
O1 C1 C2 . . 122.66(11) ?
O1 C1 C6 . . 116.37(11) ?
C2 C1 C6 . . 120.97(11) ?
C1 C2 C3 . . 119.15(11) ?
C1 C2 C7 . . 117.65(11) ?
C3 C2 C7 . . 123.06(11) ?
C4 C3 C2 . . 120.39(11) ?
C4 C3 C9 . . 116.77(10) ?
C2 C3 C9 . . 122.74(10) ?
C3 C4 C5 . . 118.70(11) ?
C3 C4 C11 . . 123.18(11) ?
C5 C4 C11 . . 118.10(10) ?
C6 C5 C4 . . 122.53(11) ?
C6 C5 H5 . . 118.7 ?
C4 C5 H5 . . 118.7 ?
C5 C6 C1 . . 118.13(11) ?
C5 C6 C25 . . 122.27(11) ?
C1 C6 C25 . . 119.60(11) ?
O2 C7 O3 . . 122.41(12) ?
O2 C7 C2 . . 123.45(12) ?
O3 C7 C2 . . 114.12(11) ?
O3 C8 H8A . . 109.5 ?
O3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O4 C9 O5 . . 124.64(11) ?
O4 C9 C3 . . 124.75(11) ?
O5 C9 C3 . . 110.41(10) ?
O5 C10 H10A . . 109.5 ?
O5 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
O5 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C16 C11 C12 . . 118.01(11) ?
C16 C11 C4 . . 120.09(11) ?
C12 C11 C4 . . 121.80(11) ?
C13 C12 C11 . . 120.39(11) ?
C13 C12 N1 . . 119.43(11) ?
C11 C12 N1 . . 120.16(10) ?
C12 C13 C14 . . 121.23(11) ?
C12 C13 H13 . . 119.4 ?
C14 C13 H13 . . 119.4 ?
C13 C14 C15 . . 118.09(11) ?
C13 C14 C24 . . 120.53(11) ?
C15 C14 C24 . . 121.37(11) ?
C16 C15 C14 . . 120.91(11) ?
C16 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C15 C16 C11 . . 121.26(11) ?
C15 C16 H16 . . 119.4 ?
C11 C16 H16 . . 119.4 ?
C18 C17 C22 . . 120.65(12) ?
C18 C17 S1 . . 119.52(10) ?
C22 C17 S1 . . 119.82(9) ?
C19 C18 C17 . . 119.11(12) ?
C19 C18 H18 . . 120.4 ?
C17 C18 H18 . . 120.4 ?
C18 C19 C20 . . 121.58(12) ?
C18 C19 H19 . . 119.2 ?
C20 C19 H19 . . 119.2 ?
C21 C20 C19 . . 118.23(12) ?
C21 C20 C23 . . 121.65(12) ?
C19 C20 C23 . . 120.08(12) ?
C22 C21 C20 . . 121.27(11) ?
C22 C21 H21 . . 119.4 ?
C20 C21 H21 . . 119.4 ?
C21 C22 C17 . . 119.15(11) ?
C21 C22 H22 . . 120.4 ?
C17 C22 H22 . . 120.4 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C14 C24 H24A . . 109.5 ?
C14 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C14 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C6 C25 H25A . . 109.5 ?
C6 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C6 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O6 . 1.4330(9) ?
S1 O7 . 1.4338(9) ?
S1 N1 . 1.6372(11) ?
S1 C17 . 1.7643(13) ?
O1 C1 . 1.3543(14) ?
O1 H1O . 0.91(2) ?
O2 C7 . 1.2239(16) ?
O3 C7 . 1.3203(16) ?
O3 C8 . 1.4507(16) ?
O4 C9 . 1.2020(16) ?
O5 C9 . 1.3425(15) ?
O5 C10 . 1.4444(16) ?
N1 C12 . 1.4298(15) ?
N1 H1N . 0.836(18) ?
C1 C2 . 1.4029(17) ?
C1 C6 . 1.4054(17) ?
C2 C3 . 1.4112(16) ?
C2 C7 . 1.4794(17) ?
C3 C4 . 1.3899(16) ?
C3 C9 . 1.5031(16) ?
C4 C5 . 1.4028(17) ?
C4 C11 . 1.4941(16) ?
C5 C6 . 1.3811(17) ?
C5 H5 . 0.9500 ?
C6 C25 . 1.4999(17) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C16 . 1.3922(17) ?
C11 C12 . 1.4056(17) ?
C12 C13 . 1.3911(17) ?
C13 C14 . 1.3940(17) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.3942(18) ?
C14 C24 . 1.5076(17) ?
C15 C16 . 1.3864(18) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.3907(17) ?
C17 C22 . 1.3952(17) ?
C18 C19 . 1.3864(18) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.3955(18) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.3943(18) ?
C20 C23 . 1.5064(17) ?
C21 C22 . 1.3904(18) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
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 O4 . 0.836(18) 2.507(18) 3.0185(14) 120.5(15) yes
N1 H1N O6 3_666 0.836(18) 2.280(18) 3.0643(14) 156.4(18) yes
O1 H1O O2 . 0.91(2) 1.72(2) 2.5596(14) 152(2) yes
C13 H13 O7 . 0.95 2.5300 3.0022(16) 111 no
C18 H18 O6 . 0.95 2.5800 2.9370(16) 103 no
C24 H24A O4 4_565 0.98 2.6000 3.3784(16) 137 yes
C25 H25C O1 4_575 0.98 2.5900 3.2177(17) 122 yes
C16 H16 Cg1 3_766 0.95 2.61 3.4780(14) 153 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
O6 S1 N1 C12 . . . . 173.68(9) ?
O7 S1 N1 C12 . . . . 45.03(11) ?
C17 S1 N1 C12 . . . . -70.86(11) ?
O1 C1 C2 C3 . . . . -178.41(11) ?
C6 C1 C2 C3 . . . . 0.95(17) ?
O1 C1 C2 C7 . . . . 5.80(17) ?
C6 C1 C2 C7 . . . . -174.84(11) ?
C1 C2 C3 C4 . . . . -3.68(17) ?
C7 C2 C3 C4 . . . . 171.87(11) ?
C1 C2 C3 C9 . . . . 172.71(11) ?
C7 C2 C3 C9 . . . . -11.74(18) ?
C2 C3 C4 C5 . . . . 3.56(17) ?
C9 C3 C4 C5 . . . . -173.04(10) ?
C2 C3 C4 C11 . . . . -178.27(11) ?
C9 C3 C4 C11 . . . . 5.13(17) ?
C3 C4 C5 C6 . . . . -0.73(18) ?
C11 C4 C5 C6 . . . . -178.99(11) ?
C4 C5 C6 C1 . . . . -1.93(18) ?
C4 C5 C6 C25 . . . . 177.57(12) ?
O1 C1 C6 C5 . . . . -178.81(11) ?
C2 C1 C6 C5 . . . . 1.80(18) ?
O1 C1 C6 C25 . . . . 1.68(17) ?
C2 C1 C6 C25 . . . . -177.72(12) ?
C8 O3 C7 O2 . . . . 2.03(19) ?
C8 O3 C7 C2 . . . . -176.26(11) ?
C1 C2 C7 O2 . . . . -8.10(18) ?
C3 C2 C7 O2 . . . . 176.29(12) ?
C1 C2 C7 O3 . . . . 170.16(11) ?
C3 C2 C7 O3 . . . . -5.45(17) ?
C10 O5 C9 O4 . . . . -3.35(18) ?
C10 O5 C9 C3 . . . . -178.35(11) ?
C4 C3 C9 O4 . . . . -68.07(16) ?
C2 C3 C9 O4 . . . . 115.42(14) ?
C4 C3 C9 O5 . . . . 106.91(12) ?
C2 C3 C9 O5 . . . . -69.60(14) ?
C3 C4 C11 C16 . . . . -102.44(14) ?
C5 C4 C11 C16 . . . . 75.74(15) ?
C3 C4 C11 C12 . . . . 81.40(15) ?
C5 C4 C11 C12 . . . . -100.42(14) ?
C16 C11 C12 C13 . . . . -2.95(17) ?
C4 C11 C12 C13 . . . . 173.28(11) ?
C16 C11 C12 N1 . . . . 175.10(11) ?
C4 C11 C12 N1 . . . . -8.66(17) ?
S1 N1 C12 C13 . . . . -65.05(14) ?
S1 N1 C12 C11 . . . . 116.88(11) ?
C11 C12 C13 C14 . . . . 0.72(18) ?
N1 C12 C13 C14 . . . . -177.35(11) ?
C12 C13 C14 C15 . . . . 2.31(19) ?
C12 C13 C14 C24 . . . . -176.98(12) ?
C13 C14 C15 C16 . . . . -3.09(19) ?
C24 C14 C15 C16 . . . . 176.20(12) ?
C14 C15 C16 C11 . . . . 0.8(2) ?
C12 C11 C16 C15 . . . . 2.20(18) ?
C4 C11 C16 C15 . . . . -174.11(11) ?
O6 S1 C17 C18 . . . . 18.25(12) ?
O7 S1 C17 C18 . . . . 149.32(10) ?
N1 S1 C17 C18 . . . . -94.76(11) ?
O6 S1 C17 C22 . . . . -162.58(10) ?
O7 S1 C17 C22 . . . . -31.51(12) ?
N1 S1 C17 C22 . . . . 84.42(11) ?
C22 C17 C18 C19 . . . . 0.8(2) ?
S1 C17 C18 C19 . . . . 179.92(10) ?
C17 C18 C19 C20 . . . . -0.2(2) ?
C18 C19 C20 C21 . . . . -0.7(2) ?
C18 C19 C20 C23 . . . . 177.09(12) ?
C19 C20 C21 C22 . . . . 1.12(19) ?
C23 C20 C21 C22 . . . . -176.63(12) ?
C20 C21 C22 C17 . . . . -0.61(19) ?
C18 C17 C22 C21 . . . . -0.35(19) ?
S1 C17 C22 C21 . . . . -179.51(9) ?

_cod_database_fobs_code 2022982