#------------------------------------------------------------------------------
#$Date: 2024-10-01 04:16:08 +0200 (Tue, 01 Oct 2024) $
#$Revision: 294952 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023271.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_2023271
loop_
_publ_author_name
'El Atrassi, Zakaria'
'Benzekri, Zakaria'
'Blacque, Olivier'
'H\"okelek, Tuncer'
'Mazzah, Ahmed'
'Cherkaoui, Hassan'
'Sebbar, Nada Kheira'
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis, and calculations of
 intermolecular interaction energies and energy frameworks of
 1-[(1-hexyl-1H-1,2,3-triazol-4-yl)methyl]-3-(1-methylethenyl)-benzimidazol-2-one
;
_journal_coeditor_code           WM5732
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1075
_journal_page_last               1080
_journal_paper_doi               10.1107/S2056989024008703
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C19 H25 N5 O'
_chemical_formula_moiety         'C19 H25 N5 O'
_chemical_formula_sum            'C19 H25 N5 O'
_chemical_formula_weight         339.44
_chemical_name_systematic
1-[(1-Hexyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3-(1-methylethenyl)benzimidazol-2-one
_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     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.407(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7820(3)
_cell_length_b                   26.5057(14)
_cell_length_c                   11.7704(5)
_cell_measurement_reflns_used    8532
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      76.2240
_cell_measurement_theta_min      3.3160
_cell_volume                     1803.84(15)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21177
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.029
_diffrn_reflns_theta_min         3.335
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Rigaku OD, 2023) based on expressions derived by Clark &
Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.264
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.5249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                3160
_reflns_number_total             3808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5732.cif
_cod_data_source_block           I
_cod_database_code               2023271
_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   0.856
_shelx_estimated_absorpt_t_max   0.945
_shelx_hkl_file
;
   0   0  -1 6.21657 44.5231   1
   0   0   1 127.246 47.9915   1
   0   0   1 152.610 49.1767   2
   0   0  -1 34.1779 45.1276   8
   0   0   2 94852.8 1180.95   1
   0   0   2 97417.4 842.773   4
   0   0   2 95867.8 1208.09   2
   0   0   3-8.42206 117.039   2
   0   0   3 59.4431 115.506   1
   0   0  -3 0.48098 143.561   8
   0   0   3-21.1998 104.665   9
   0   0   4 123246. 2014.12   2
   0   0   4 126620. 1878.27   9
   0   0  -4 120392. 2197.75   8
   0   0   5-22.4924 167.487   2
   0   0   5 48.7020 127.090   9
   0   0   6 38933.7 1362.22   9
   0   0   7 10.3347 149.825   9
   0   0   7 59.9541 168.411   7
   0   0   8 55.5180 225.193   7
   0   0  -9 121.922 215.392  27
   0   0  -9-2.67415 231.450  21
   0   0  -9 310.452 245.291  15
   0   0  -9-110.323 525.688  18
   0   0   9-299.130 155.172   7
   0   0 -10 6609.55 1198.33  14
   0   0 -10 6266.36 752.461  27
   0   0 -10 7493.51 820.726  21
   0   0 -10 7388.10 861.602  15
   0   0 -10 7693.09 961.558  18
   0   0 -10 6916.19 776.375  17
   0   0 -11 140.484 284.783  21
   0   0 -11 31.3525 448.921  18
   0   0 -11-140.518 320.478  29
   0   0 -11-26.5894 336.188  30
   0   0 -11 261.923 324.768  15
   0   0 -11-30.4669 238.257  27
   0   0 -12 5391.58 670.345  27
   0   0 -12 5287.66 702.616  21
   0   0 -12 5200.15 665.843  29
   0   0 -12 4098.78 661.978  30
   0   0 -13-295.710 217.324  27
   0   0 -13 248.097 285.498  21
   0   0 -13-14.3707 208.578  29
   0   0 -13 296.608 276.940  30
   0   0 -14 4126.38 424.387  27
   0   0 -14 3915.82 464.859  30
   0   0 -14 4131.08 373.628  29
   0   0 -14 3948.79 436.095  21
   0  -1   1 42674.2 572.567   9
   0   1  -1 41215.0 601.905   2
   0   1  -2 351279. 2550.77   8
   0  -1   2 359096. 2243.82   9
   0  -1  -2 349337. 2722.19   8
   0   1  -2 342249. 2322.65   1
   0   1  -2 340302. 2318.03   2
   0  -1   2 338652. 2351.60   2
   0   1   2 331675. 2244.85   1
   0  -1   3 119685. 1610.69   9
   0   1  -3 132634. 1942.40   8
   0  -1  -3 127076. 2009.24   8
   0   1   3 129436. 1139.03   4
   0   1   3 124483. 1718.76   1
   0   1   3 132014. 1743.48   2
   0  -1   3 136431. 1842.45   2
   0   1   4 202335. 2416.76   9
   0  -1   4 213040. 2471.50   9
   0  -1  -4 205444. 2930.83   8
   0   1   4 204734. 2593.16   2
   0  -1   4 209966. 2666.72   2
   0   1   5 188658. 2596.63   9
   0  -1   5 199631. 2799.74   9
   0  -1  -5 188337. 3192.31   8
   0   1   5 185727. 2787.22   1
   0   1   5 197167. 2872.19   2
   0   1   6 40724.0 1369.82   9
   0  -1  -6 41505.9 1681.90   8
   0   1   6 42919.5 1551.92   2
   0   1   7 11641.0 826.788   7
   0   1   7 11562.0 816.551   9
   0  -1   7 11512.7 840.880   7
   0  -1   7 9734.50 822.258   9
   0   1   8 11913.6 933.975   9
   0  -1   8 10120.6 853.016   7
   0   1   8 9840.95 840.010   7
   0   1  -9 353.779 338.256  15
   0  -1  -9 375.825 307.383  15
   0  -1  -9 270.364 238.408  21
   0  -1   9 339.487 266.293   6
   0   1  -9 139.923 375.171  18
   0   1  -9 197.245 263.890  27
   0  -1  -9-50.7112 170.817  27
   0  -1   9 585.050 258.210   7
   0  -1 -10-26.7360 555.104  14
   0  -1 -10 148.427 311.576  15
   0   1 -10 208.957 285.205  15
   0  -1 -10 10.5247 276.644  27
   0   1 -10-47.8450 373.362  27
   0  -1 -10 555.715 467.617  18
   0   1 -10 41.0864 428.775  18
   0   1 -10 34.2009 283.528  21
   0  -1 -10 339.611 285.340  21
   0   1 -10 94.1776 293.602  17
   0  -1 -10 112.131 229.142  29
   0   1 -11 2065.60 519.252  15
   0  -1 -11 1938.03 515.280  15
   0  -1 -11 1752.83 469.201  21
   0   1 -11 2065.28 503.170  21
   0   1 -11 1260.77 601.899  18
   0  -1 -11 1305.46 607.328  18
   0  -1 -11 1673.82 430.829  27
   0   1 -11 1633.67 415.950  27
   0  -1 -11 1470.92 414.706  29
   0   1 -11 1304.29 382.926  29
   0  -1 -11 1431.71 457.357  30
   0   1 -11 1036.91 360.203  17
   0   1 -12 10580.2 927.273  27
   0  -1 -12 12169.9 953.950  27
   0   1 -12 10966.6 928.809  29
   0  -1 -12 11453.3 931.996  29
   0  -1 -12 10238.5 1023.62  30
   0   1 -12 11158.4 1063.61  30
   0   1 -12 8700.53 887.992  17
   0  -1 -12 11256.4 993.046  21
   0   1 -12 12099.8 1024.01  21
   0   1 -13 273.777 246.727  27
   0  -1 -13-105.807 257.707  27
   0   1 -13 231.886 235.640  21
   0  -1 -13 291.585 273.182  21
   0  -1 -13 38.0772 234.669  29
   0   1 -13-621.463 267.202  29
   0   1 -13 330.698 332.124  30
   0  -1 -13 254.171 294.639  30
   0  -1 -14 1291.02 251.990  27
   0   1 -14 1077.37 247.049  27
   0   1 -14 1252.77 308.016  30
   0   1 -14 1187.63 214.170  29
   0  -1 -14 1793.20 227.736  29
   0  -1 -14 1157.54 269.249  21
   0   1 -14 989.864 254.050  21
   0  -2   0 478231. 1427.76   7
   0   2   0 483303. 1615.93   3
   0   2   1 3677.46 143.032  10
   0   2   1 5283.16 204.069   3
   0  -2   2 38927.4 790.690   9
   0   2  -2 37633.0 827.730   2
   0   2  -2 36667.0 803.035   1
   0  -2   3 208381. 2175.90   9
   0   2   3 202190. 2162.69   1
   0  -2  -4 28422.6 1143.00   8
   0  -2   4 25354.1 894.846   9
   0   2   4 27168.3 608.514   4
   0   2   4 25704.7 946.260   2
   0   2   4 26599.1 945.950   1
   0  -2   5 17841.6 867.153   9
   0   2   5 18031.1 815.895   9
   0  -2  -5 18786.6 1049.29   8
   0   2   5 17531.9 869.451   2
   0   2   5 15465.4 825.675   1
   0  -2  -6 14871.5 1039.57   8
   0   2   6 12904.3 774.189   9
   0  -2   6 15007.9 915.584   9
   0   2   6 13979.9 887.687   2
   0   2   6 12664.7 856.666   1
   0   2   7 16870.8 970.433   9
   0  -2   7 17660.2 1059.71   7
   0   2   7 14741.4 1044.27   2
   0   2   8-531.356 235.487   7
   0   2   8-534.165 252.961   9
   0  -2   8-8.21363 245.508   7
   0  -2   9 16593.2 1176.88   7
   0  -2  -9 16616.5 1203.03  21
   0   2  -9 17130.7 1185.39  21
   0  -2   9 13297.5 1120.97   6
   0  -2  -9 17208.0 1246.69  15
   0   2  -9 18467.9 1312.71  15
   0   2  -9 17652.5 1369.55  18
   0  -2  -9 17125.1 1306.56  18
   0  -2  -9 16941.8 1143.16  27
   0   2  -9 16536.2 1178.87  27
   0  -2 -10 10035.9 1140.48  14
   0  -2 -10 10877.1 957.956  27
   0   2 -10 11403.4 1030.67  27
   0   2 -10 8726.60 1198.12  18
   0   2 -10 9698.30 905.424  17
   0  -2 -10 10997.1 1129.47  18
   0  -2 -10 11583.7 1046.82  21
   0   2 -10 10607.2 1003.06  21
   0   2 -10 10241.9 1024.03  15
   0  -2 -10 9516.71 991.949  15
   0  -2 -10 10323.0 1072.27  30
   0  -2 -10 9433.39 953.935  28
   0  -2 -10 10295.5 969.070  29
   0  -2 -11 1112.95 421.558  15
   0   2 -11 1502.86 528.234  15
   0  -2 -11 1416.71 454.266  21
   0   2 -11 1343.85 441.734  21
   0  -2 -11 1028.19 434.423  18
   0  -2 -11 1193.51 402.807  27
   0   2 -11 1496.36 444.393  27
   0  -2 -11 972.738 357.080  29
   0  -2 -11 907.723 403.349  30
   0   2 -11 1335.66 403.602  17
   0   2 -12 4005.39 612.136  21
   0  -2 -12 2977.47 546.909  21
   0  -2 -12 1415.98 640.198  18
   0  -2 -12 2850.74 488.412  29
   0   2 -12 2802.79 580.863  30
   0   2 -12 2880.48 534.942  29
   0  -2 -12 3110.75 587.625  30
   0   2 -12 2565.01 534.848  17
   0   2 -12 3061.87 541.626  27
   0  -2 -12 2868.04 485.427  27
   0   2 -13 676.192 285.536  27
   0  -2 -13 831.271 288.259  27
   0  -2 -13 873.138 335.143  21
   0   2 -13 663.788 304.108  21
   0   2 -13 652.682 239.075  29
   0  -2 -13 540.091 329.983  30
   0   2 -13 578.979 333.460  30
   0  -2 -13 122.523 289.538  29
   0  -2 -14 1788.19 280.692  27
   0   2 -14 1675.36 300.091  27
   0   2 -14 2007.68 352.648  30
   0   2 -14 1666.92 247.683  29
   0  -2 -14 1825.14 317.454  21
   0   2 -14 1316.30 312.684  21
   0   3   0 51.2892 55.4149   3
   0  -3   0 171.522 48.9625   7
   0   3   1 56790.1 755.872   3
   0  -3  -1 56726.9 985.065   8
   0   3   2 388.088 97.4213   3
   0   3   2 515.986 77.1929  10
   0   3   3 879391. 3723.77   3
   0  -3   3 789469. 4662.75   9
   0   3   4 2641.89 261.934   3
   0   3   4 2882.86 214.973   4
   0   3   4 2357.67 318.808   1
   0  -3  -4 2937.76 425.308   8
   0  -3   4 3205.87 357.171   9
   0   3   5 107.660 133.141   3
   0   3   5 125.766 168.748   1
   0   3   5 139.690 151.811   2
   0  -3  -5 154.923 201.749   8
   0   3   6 190816. 3238.60   2
   0   3   6 186483. 2628.15   3
   0   3   6 180840. 3167.08   1
   0   3   6 188722. 2918.16   9
   0  -3  -6 197866. 3807.01   8
   0  -3   6 196294. 3288.10   7
   0   3   7 92267.5 2550.58   2
   0  -3  -7 98707.9 2957.68   8
   0   3   7 92836.8 2255.02   9
   0  -3   7 89627.0 2457.25   7
   0   3   8 243.405 166.376   9
   0  -3   8 311.035 252.846   7
   0  -3  -9 11112.4 1015.04  15
   0   3  -9 11046.3 1028.26  15
   0  -3  -9 9144.15 1000.01  14
   0  -3  -9 11622.4 989.718  21
   0   3  -9 11441.2 967.690  21
   0  -3   9 8911.73 925.572   6
   0  -3  -9 11202.0 948.665  27
   0   3  -9 10621.2 951.418  27
   0   3  -9 8056.46 1124.49  18
   0  -3  -9 9730.08 991.605  18
   0   3  -9 8220.19 853.223  17
   0  -3   9 8625.48 888.812   7
   0  -3  -9 12381.2 1158.55  30
   0  -3 -10-598.777 415.864  24
   0  -3 -10-27.6003 441.864  25
   0  -3 -10 170.259 445.028  14
   0   3 -10 371.880 391.159  15
   0  -3 -10 131.731 369.459  15
   0   3 -10 129.566 255.869  27
   0  -3 -10 49.2984 266.500  27
   0   3 -10-199.115 425.277  18
   0  -3 -10 421.815 359.771  18
   0  -3 -10-50.6615 228.782  21
   0   3 -10 251.611 306.860  21
   0   3 -10-89.8459 340.222  17
   0  -3 -10-57.3355 297.596  29
   0  -3 -10-523.810 330.573  28
   0  -3 -10-450.236 374.643  30
   0  -3 -11 923.951 386.274  15
   0   3 -11 605.626 341.834  15
   0   3 -11 445.897 335.513  21
   0  -3 -11 625.662 394.246  21
   0  -3 -11 307.776 422.457  18
   0   3 -11 890.848 317.934  27
   0  -3 -11 661.285 286.903  27
   0   3 -11 412.019 353.906  17
   0  -3 -11 188.435 277.824  29
   0  -3 -11 700.365 358.291  30
   0  -3 -12 3634.24 730.690  18
   0   3 -12 2005.89 622.519  17
   0   3 -12 4596.99 653.763  21
   0  -3 -12 3158.67 549.887  21
   0   3 -12 3396.41 523.788  29
   0   3 -12 4322.92 682.186  30
   0  -3 -12 4023.20 657.852  30
   0  -3 -12 4204.37 564.424  29
   0  -3 -12 3634.18 548.005  27
   0   3 -12 3581.54 568.630  27
   0   3 -13 31.4125 261.116  21
   0  -3 -13 192.151 265.210  21
   0   3 -13-330.700 253.860  17
   0  -3 -13 261.226 244.389  27
   0   3 -13 129.800 213.884  27
   0  -3 -13 276.499 292.081  30
   0   3 -13 193.823 224.115  29
   0  -3 -13 356.260 187.342  29
   0   3 -13 313.690 252.247  30
   0  -3 -14 611.123 193.694  27
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   1   1   3 197813. 2496.58   1
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   1   2   2 131720. 1816.10   3
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   1  -2   4 11523.1 699.749   9
   1  -2   5 133888. 2665.05   2
   1   2   5 140971. 2750.36   2
   1  -2   5 134902. 2583.88   9
   1   2   6 46626.4 1764.33   1
   1   2   6 47412.6 1678.03   3
   1  -2   6 46191.0 1682.23   9
   1   2   7 541.399 274.479   2
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   1  -2   7 781.141 305.600   9
   1   2   7 1020.61 318.669   9
   1   2   8 3187.41 575.687   3
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   1   2   8 2880.70 520.806   9
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   2  -1 -12 5347.17 694.222  28
   2  -1 -12 6568.56 715.722  29
   2   1 -12 6075.71 700.602  29
   2   1 -11 33687.9 1531.17  17
   2  -1 -11 30987.7 1613.59  30
   2   1 -11 31837.8 1656.89  30
   2  -1 -11 33008.2 1814.39  28
   2   1 -11 32816.6 1799.32  28
   2  -1 -11 33162.9 1685.29  29
   2   1 -11 32041.3 1667.94  29
   2   1 -11 31870.7 1547.23  27
   2  -1 -11 34775.9 1623.18  27
   2   1 -11 29540.2 1665.63  21
   2  -1 -11 33430.9 1631.08  21
   2   1 -10 25876.4 1522.61  21
   2  -1 -10 27831.5 1563.05  21
   2   1 -10 26691.9 1565.67  30
   2  -1 -10 27229.5 1720.41  28
   2   1 -10 27819.1 1733.79  28
   2  -1 -10 26209.0 1547.59  30
   2  -1 -10 26912.3 1588.75  29
   2   1 -10 24827.9 1534.36  29
   2   1 -10 29963.5 1514.78  17
   2  -1 -10 30419.7 1594.15  27
   2   1 -10 28688.4 1533.34  27
   2   1 -10 24251.5 1740.64  13
   2  -1 -10 26390.0 1873.57  13
   2  -1  -9 2873.21 534.639  21
   2   1  -9 2345.75 513.148  21
   2   1  -9 1113.10 385.736  13
   2  -1  -9 2369.86 627.943  13
   2   1  -9 2630.91 483.968  17
   2  -1  -9 2700.22 546.066  29
   2   1  -9 2600.39 567.796  29
   2  -1  -9 1867.83 483.101  28
   2  -1  -9 2854.98 558.250  30
   2   1  -9 3140.48 665.274  28
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   2  -1  -9 2621.09 507.583  27
   2   1  -9 2091.57 443.681  27
  -2   1   8 22537.2 1309.10   5
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   2   1  -8 22756.8 1570.37  28
   2  -1  -8 22401.7 1523.61  28
  -2   1   7 13932.0 1018.27  10
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  -2   1   7 11793.4 907.984   5
   2  -1  -6 1404.20 354.403   8
  -2  -1   6 1128.31 306.281   5
  -2   1   6 1753.24 370.460   5
  -2   1   6 1392.58 352.462   4
   2  -1  -5 4191.29 476.270   8
  -2   1   5 3572.81 455.129   5
  -2  -1   5 4067.81 491.624   5
  -2   1   5 4306.82 544.842   4
  -2  -1   5 4072.82 530.966   4
   2   1  -4 1408.89 220.134   8
   2  -1  -4 1670.20 289.530   8
  -2  -1   4 1310.56 299.330   5
  -2   1   4 1507.12 286.017   5
  -2  -1   4 1711.26 362.676   4
  -2   1   4 1471.70 316.122   4
   2   1  -3 7219.96 408.246   8
   2  -1  -3 7419.64 509.348   8
  -2   1   3 7218.14 561.641   5
  -2  -1   3 7729.48 586.783   5
  -2   1   3 7680.32 629.339   4
   2   1  -3 6827.99 359.769   3
  -2  -1   3 8013.60 638.057   4
   2   1  -2 612.702 128.737   8
   2  -1  -2 684.571 162.568   8
  -2   1   2 465.290 194.238  10
   2  -1  -2 488.183 108.058   3
  -2  -1   2 476.905 181.129   5
   2   1  -2 503.537 123.280   3
  -2   1   2 600.573 218.219   4
  -2  -1   2 673.764 226.164   4
  -2   1   1 95156.5 1794.86  10
   2   1  -1 93359.5 867.021   1
  -2  -1   1 95101.8 1912.20   4
   2  -1  -1 96903.7 1456.17   3
  -2   1   0 1726.55 270.308  10
  -2  -1   0 1960.50 264.867  10
   2   1   0 2247.05 202.010   1
   2  -1   0 1980.67 174.293   2
  -2  -1   0 1895.73 294.319   4
   2  -1   0 1801.89 243.470   3
   2   1   0 1966.01 281.316   3
  -2  -1  -1 18962.9 731.877  10
   2   1   1 22160.9 735.675   1
   2  -1   1 19065.0 655.211   2
  -2  -1  -1 21952.4 823.081   4
   2   1   1 21548.4 866.027   3
   2  -1   2 3289.34 341.920   2
  -2   1  -2 3417.01 317.285   4
  -2  -1  -2 3853.33 330.587   4
   2  -1   2 3595.07 352.947   1
   2   1   2 3462.93 357.200   1
   2   1   2 3957.31 434.120   3
   2  -1   3 15654.7 800.908   2
   2   1   3 16582.6 842.583   1
  -2   1  -3 15677.4 597.928   4
   2  -1   3 15473.0 796.811   1
   2   1   3 16001.8 900.800   3
   2  -1   4 94482.4 2165.57   2
   2   1   4 99437.8 2264.78   1
   2   1   4 101213. 2272.37   2
   2  -1   5 8344.97 738.693   9
   2   1   5 9672.90 805.856   2
   2   1   5 8271.13 768.569   3
   2   1   5 8918.38 774.918   1
   2  -1   5 9032.54 755.117   2
   2  -1   6 4418.39 610.694   9
   2   1   6 5119.12 664.389   9
   2   1   6 5216.88 681.981   2
   2   1   6 5125.86 701.528   3
   2  -1   6 5480.23 673.174   2
   2  -1   7 630.465 247.057   9
   2   1   7 440.905 212.251   9
   2   1   7 342.516 348.848   2
   2   1   7 546.481 341.213   3
   2  -1   8 21213.2 1488.41   9
   2   1   8 20408.2 1453.11   9
   2  -1   8 20709.9 1541.64   3
   2   1   8 20488.2 1498.63   3
  -2  -1  -8 19347.9 1422.73  15
  -2   1  -8 20403.4 1447.62  15
  -2   1  -9 1273.13 393.807  27
  -2  -1  -9 1919.76 431.710  27
  -2  -1  -9 1515.77 506.466  15
  -2   1  -9 1627.27 548.633  15
  -2  -1  -9 1078.28 405.839  21
  -2   1  -9 1329.28 450.207  21
  -2  -1  -9 1257.85 471.866  30
  -2   1  -9 1973.41 534.139  18
  -2  -1  -9 1531.52 549.682  18
  -2  -1  -9 810.732 438.031  16
  -2   1  -9 968.559 429.161  16
   2  -1   9 623.340 314.305   9
   2   1   9 706.579 298.885   9
   2  -1   9 1789.37 476.547   3
   2   1   9 2201.79 504.279   3
  -2  -1 -10 1491.93 474.849  15
  -2   1 -10 1890.74 566.906  15
  -2  -1 -10 2381.17 530.696  30
  -2   1 -10 854.366 368.849  30
  -2   1 -10 2438.81 679.832  18
  -2  -1 -10 1597.32 573.578  18
  -2   1 -10 2324.52 544.891  21
  -2  -1 -10 1880.62 512.259  21
  -2   1 -10 1324.06 496.565  16
  -2  -1 -10 1487.27 515.745  16
  -2   1 -10 1917.54 508.254  27
  -2  -1 -10 1897.14 471.027  27
  -2  -1 -11 781.525 363.908  15
  -2   1 -11 1012.58 396.470  15
  -2  -1 -11 1071.60 353.627  30
  -2   1 -11 709.070 281.080  30
  -2  -1 -11 366.557 406.143  18
  -2  -1 -11 927.776 337.706  21
  -2   1 -11 804.668 348.587  21
  -2  -1 -11 862.435 411.436  16
  -2   1 -11 1035.99 376.367  16
  -2   1 -11-75.1970 291.991  17
  -2   1 -11 916.699 334.848  27
  -2  -1 -11 483.200 261.312  27
  -2   1 -12 921.266 349.174  15
  -2  -1 -12 1315.23 382.762  15
  -2   1 -12 1895.51 387.482  30
  -2  -1 -12 1475.09 377.366  30
  -2   1 -12 1204.70 342.957  21
  -2  -1 -12 972.116 343.636  21
  -2   1 -12 1223.54 338.095  16
  -2  -1 -12 1366.25 358.185  16
  -2   1 -12-181.494 311.762  17
  -2  -1 -12 1619.16 346.136  27
  -2   1 -12 1334.09 297.872  27
  -2   1 -13 134.741 159.761  30
  -2   1 -13 322.610 193.303  21
  -2  -1 -13-26.3470 208.394  21
  -2  -1 -13 114.027 155.064  27
  -2   1 -13 24.0477 153.740  27
  -2  -1 -13-186.389 280.568  15
  -2   1 -13 157.794 203.837  15
  -2  -1 -14 111.198 119.540  21
  -2   1 -14 428.150 140.004  21
   2   2 -14 420.947 131.273  27
   2  -2 -14 451.390 166.014  28
   2   2 -14 227.686 139.595  29
   2  -2 -13 2717.95 365.179  27
   2   2 -13 2763.67 384.121  27
   2  -2 -13 2116.45 386.411  28
   2   2 -13 2501.15 366.229  30
   2   2 -13 2762.69 428.244  28
   2  -2 -13 2717.72 413.116  29
   2   2 -13 2488.16 396.169  29
   2   2 -12 2826.10 471.436  17
   2  -2 -12 2918.86 463.202  27
   2   2 -12 2765.08 453.756  27
   2  -2 -12 2534.37 485.643  29
   2   2 -12 3094.18 517.634  29
   2  -2 -12 3019.45 505.878  30
   2   2 -12 2968.83 469.704  30
   2   2 -12 3175.91 556.800  28
   2  -2 -12 3159.59 541.997  28
   2  -2 -11 757.689 384.187  21
   2   2 -11 633.039 394.691  21
   2  -2 -11 387.177 360.667  28
   2   2 -11 503.831 323.938  29
   2   2 -11 1164.84 388.471  28
   2  -2 -11 608.213 369.029  29
   2  -2 -11 693.435 362.161  30
   2   2 -11 544.733 372.890  30
   2   2 -11 1167.39 401.387  17
   2   2 -11 1010.66 365.195  27
   2  -2 -11 1003.87 376.852  27
   2  -2 -10-1171.50 474.469  14
   2  -2 -10 15.6021 295.223  21
   2   2 -10 51.3002 269.358  21
   2  -2 -10 458.308 394.532  13
   2  -2 -10-734.257 351.341  27
   2   2 -10-602.891 326.418  27
   2  -2 -10-2.84589 396.427  29
   2   2 -10 451.146 340.103  29
   2  -2 -10 15.2058 323.631  28
   2  -2 -10 121.675 261.804  30
   2   2 -10-731.384 379.861  28
   2   2 -10 35.9582 298.193  30
   2   2 -10 193.290 302.312  17
   2  -2  -9 30939.3 1957.18  23
   2   2  -9 32957.3 1706.91  21
   2  -2  -9 32219.2 1639.42  21
   2  -2  -9 33120.2 1922.15  28
   2   2  -9 31370.2 1887.35  28
   2  -2  -9 31087.1 1668.35  29
   2  -2  -9 31803.1 1700.32  30
   2   2  -9 35825.4 1671.01  17
   2   2  -9 33567.3 1646.80  27
   2  -2  -9 32050.5 1627.89  27
  -2  -2   9 30486.8 1722.47   5
   2  -2  -9 27231.3 1797.12  14
   2  -2  -9 29260.7 1939.11  13
   2  -2  -8 16242.2 1306.84  28
   2  -2  -8 16533.0 1191.44  29
   2   2  -8 16789.7 1331.19  28
   2   2  -8 16666.7 1178.83  21
  -2  -2   8 16855.6 1211.18   5
   2  -2  -8 16139.5 1128.31  27
  -2   2   7 306.965 197.023  10
  -2   2   7-134.962 152.629   5
  -2  -2   7 249.310 194.884   5
   2  -2  -6 55656.1 1965.47   8
  -2  -2   6 56976.7 1835.78   6
  -2   2   6 56635.6 1910.33  10
  -2  -2   6 55690.7 1898.94   5
  -2   2   6 56686.3 1820.05   5
  -2   2   6 58753.4 2042.59   4
   2  -2  -5 22.4475 143.070   8
  -2   2   5-35.1442 167.426  10
  -2   2   5-50.8483 165.140   5
  -2   2   5 150.393 196.024   4
  -2  -2   5-52.1510 179.175   5
   2  -2  -4 94.7396 131.952   8
  -2   2   4 66.8997 145.911  10
  -2  -2   4 57.2029 163.123   5
  -2   2   4 29.2039 142.793   5
  -2   2   4-18.7279 189.832   4
  -2  -2   4-37.7286 181.489   4
   2  -2  -3 6837.25 537.859   8
  -2   2   3 6546.30 555.342  10
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  -2   2   3 7283.74 615.600   4
   2   2  -3 7430.84 408.502   3
  -2  -2   3 7107.16 615.413   4
  -2   2   3 7604.44 567.408   5
  -2   2   2 15044.7 766.765  10
   2   2  -2 13254.2 315.694   8
   2  -2  -2 14515.9 693.482   8
   2  -2  -2 16130.0 434.203   3
   2   2  -2 15227.2 598.607   3
  -2  -2   2 15933.7 780.983   5
  -2  -2   2 14684.8 812.023   4
  -2   2   1 73566.9 1601.82  10
   2   2  -1 67569.2 790.822   8
   2   2  -1 73446.4 1433.56   3
  -2  -2   1 77858.4 1612.07   5
  -2  -2   1 70948.6 1673.09   4
   2  -2  -1 79380.8 1298.19   3
  -2   2   0 7624.93 528.408  10
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   2   2   0 8453.96 549.366   3
  -2  -2   0 7892.86 541.946   4
   2  -2   0 8921.92 334.589   2
   2  -2   0 7236.52 446.943   3
  -2  -2  -1 8589.90 494.141  10
   2  -2   1 9419.43 456.017   2
  -2  -2  -1 8936.89 542.921   4
   2   2   1 9090.26 607.214   3
   2  -2   2 1045.65 210.086   2
   2   2   2 941.702 207.707   1
   2   2   2 1056.77 270.798   3
   2   2   3 21.6602 151.811   1
   2  -2   3 75.9457 128.427   2
   2   2   3 47.3313 219.971   3
   2  -2   4 39578.3 1452.22   9
   2   2   4 39363.6 1462.19   1
   2   2   4 40350.8 1530.79   3
   2  -2   4 43027.5 1467.31   2
   2  -2   5 13153.1 914.743   9
   2   2   5 12322.6 910.121   1
   2   2   5 12841.7 929.966   2
   2  -2   5 12921.0 908.633   2
   2   2   5 11786.1 918.870   3
   2  -2   6 188.725 212.764   9
   2   2   6 19.5354 153.434   1
   2  -2   6 26.6792 202.932   2
   2   2   6 26.4168 278.350   2
   2   2   6-70.3912 309.766   3
   2  -2   7 1851.73 450.795   9
   2   2   7 1652.40 435.610   9
   2   2   7 1782.68 461.198   2
   2   2   7 2465.13 522.186   3
   2   2   8 370.892 242.313   3
  -2   2  -8 101.873 373.164  16
   2  -2   8 280.845 289.520   9
   2   2   8 39.0534 124.397   9
  -2   2  -8-162.472 406.631  15
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  -2   2  -9 9674.03 938.632  27
  -2  -2  -9 8964.69 866.557  27
  -2   2  -9 10168.9 1089.49  15
  -2  -2  -9 10392.7 1074.28  15
  -2   2  -9 9632.23 946.093  21
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  -2  -2  -9 9095.51 958.359  30
  -2  -2  -9 10750.4 1113.57  18
  -2   2  -9 8991.66 1157.31  18
  -2  -2  -9 10879.5 1037.92  16
  -2   2  -9 7969.54 901.324  16
   2  -2   9 10846.0 1179.50   9
   2   2   9 9482.94 1003.14   9
   2  -2   9 8770.33 1136.64   3
   2   2   9 9162.12 1135.74   3
  -2  -2 -10 36177.7 1941.52  15
  -2   2 -10 36955.1 1982.17  15
  -2  -2 -10 34660.4 1779.98  30
  -2  -2 -10 42014.6 2141.05  18
  -2  -2 -10 38305.4 1874.50  21
  -2   2 -10 34189.8 1711.58  21
  -2   2 -10 37830.5 1863.93  16
  -2  -2 -10 36846.0 1807.15  16
  -2   2 -10 36076.8 1759.93  27
  -2  -2 -10 36737.6 1666.27  27
  -2  -2 -11 2336.97 532.729  15
  -2   2 -11 1852.74 488.327  15
  -2  -2 -11 1787.28 482.145  30
  -2   2 -11 2874.98 545.355  30
  -2  -2 -11 1293.83 550.810  18
  -2   2 -11 2047.82 442.490  21
  -2  -2 -11 2051.12 460.164  21
  -2   2 -11 1627.74 516.392  16
  -2  -2 -11 2240.00 481.292  16
  -2   2 -11 2739.33 510.231  27
  -2  -2 -11 2415.18 446.068  27
  -2   2 -12 297.575 286.240  15
  -2  -2 -12 274.407 287.099  15
  -2  -2 -12 612.996 261.500  21
  -2   2 -12 464.166 276.626  21
  -2  -2 -12 246.441 265.891  16
  -2   2 -12 381.908 312.058  16
  -2  -2 -12 177.135 217.473  27
  -2   2 -12 218.616 217.325  27
  -2  -2 -12 422.085 260.465  30
  -2   2 -12 331.327 269.600  30
  -2  -2 -13 1054.88 305.336  21
  -2   2 -13 298.838 185.328  21
  -2   2 -13 396.540 229.445  15
  -2  -2 -13 154.758 233.336  15
  -2   2 -13 343.957 188.167  30
  -2   2 -13 490.730 193.947  27
  -2  -2 -14 532.361 164.723  21
   2  -3 -14 3865.79 340.368  28
   2   3 -14 4182.57 349.644  29
   2   3 -14 3787.42 300.155  27
   2  -3 -13 1750.54 315.157  27
   2   3 -13 2025.84 327.114  27
   2  -3 -13 1619.29 339.382  29
   2  -3 -13 1812.62 372.479  28
   2   3 -13 1525.11 302.546  30
   2   3 -13 1873.69 364.764  28
   2   3 -13 2111.74 365.323  29
   2  -3 -12 272.207 262.517  27
   2   3 -12 279.489 206.869  27
   2   3 -12 211.650 238.088  17
   2  -3 -12 155.124 261.317  29
   2   3 -12 677.885 381.539  28
   2  -3 -12 312.642 221.542  30
   2   3 -12-62.7924 163.353  30
   2   3 -12 15.5183 256.915  29
   2  -3 -12 102.891 292.244  28
   2  -3 -11 22450.5 1308.89  21
   2  -3 -11 19095.3 1272.28  30
   2   3 -11 18974.8 1271.24  30
   2  -3 -11 20898.5 1445.76  28
   2   3 -11 19912.8 1402.93  28
   2  -3 -11 21075.6 1323.57  29
   2   3 -11 19154.3 1310.28  29
   2   3 -11 21625.7 1273.91  17
   2  -3 -11 20873.1 1250.25  27
   2   3 -11 19484.7 1196.38  27
   2  -3 -11 21444.7 1408.70  14
   2  -3 -10 680.178 307.555  14
   2   3 -10 1132.18 463.351  21
   2  -3 -10 1789.77 445.182  21
   2  -3 -10 1336.19 434.579  13
   2   3 -10 1942.37 544.222  17
   2  -3 -10 1324.14 431.287  29
   2  -3 -10 1315.92 464.949  28
   2  -3 -10 2049.51 436.789  30
   2   3 -10 1668.98 541.923  28
   2   3 -10 1292.65 459.497  29
   2  -3 -10 1586.74 397.806  27
   2   3 -10 1582.63 442.259  27
  -2  -3   9 30290.2 1765.03   5
   2  -3  -9 34439.2 2118.41  23
   2   3  -9 35643.7 1769.57  21
   2  -3  -9 36215.8 1698.67  21
   2  -3  -9 33890.4 1768.14  30
   2  -3  -9 35565.4 1957.30  28
   2  -3  -9 32277.2 1723.97  29
   2   3  -9 37207.3 2052.38  28
   2   3  -9 38543.2 1753.73  17
   2  -3  -9 35716.1 1706.44  27
   2   3  -9 36974.2 1719.26  27
   2  -3  -9 30801.4 2037.29  13
   2  -3  -9 33314.6 1959.44  14
   2  -3  -8 1984.44 626.776  13
   2   3  -8 2452.82 499.323  21
   2   3  -8 2632.34 617.815  28
   2  -3  -8 2083.11 459.569  28
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   2   5   6 58950.8 2269.36   1
   2   5   6 58917.0 2261.87   2
   2   5   6 55460.6 2184.65   3
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   2   9  -3 228297. 3413.71   3
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   2 -11  -7 14689.3 1457.29   8
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   2 -11  -7 13916.6 1258.89  12
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   2 -11  -7 15804.9 1114.78  27
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   2 -11  -7 13771.2 1367.33  13
   2 -11  -7 16846.4 1310.02  28
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   2 -11  -7 15154.8 1153.37  29
   2 -11  -6 3987.65 733.075   8
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   2 -11  -5 9396.68 1071.20   8
   2  11  -4 37554.6 1588.64   3
   2 -11  -4 38707.7 2032.44   8
   2  11  -3 348229. 4556.77   3
   2 -11  -3 316085. 5382.96   8
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   2 -11  -2 180320. 3805.87   8
   2  11  -1 35.5577 180.735   3
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   2  11   0 60564.8 1815.97   3
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   2  11   1 8136.75 715.414   3
   2  11   2 94.3150 195.981   3
   2  11   3 60593.0 2044.83   3
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   2  11   4 7569.38 805.550   3
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   2  11   5 4601.47 678.935   3
   2  11   6 48443.2 2193.87   3
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   2 -11   7 1908.38 487.975   7
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   2  11   7 986.862 503.568   3
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   2  12 -13-152.820 183.761  17
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   3   0   7-66.8621 310.671   3
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   3   1 -10 162.857 277.580  27
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   3  -1  -9 30827.6 1794.84  28
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   3   1  -9 33741.7 1666.41  17
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   3   1  -9 30702.0 1963.03  13
   3  -1  -9 31126.0 1552.96  27
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   3   1  -1 22225.9 983.411   3
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   3   1   0 5188.80 531.132   3
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   3  -1   0 6187.58 562.424   3
  -3  -1  -1 105927. 2290.26  10
  -3   1  -1 100889. 2307.92   4
  -3  -1  -1 114504. 2453.53   4
   3   1   1 115678. 1981.48   1
   3  -1   1 117916. 2466.02   3
   3   1   1 112684. 2495.14   3
   3  -1   1 120128. 1927.30   2
   3   1   2 28076.6 1157.16   2
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   3   1   2 31720.4 1207.73   1
   3  -1   2 31290.8 1348.61   3
   3   1   2 30520.8 1372.15   3
   3  -1   2 29745.0 1136.05   2
   3   1   3 2585.51 413.039   2
   3   1   3 2662.41 420.716   1
   3  -1   3 2759.69 461.811   3
   3   1   3 2778.63 470.477   3
   3  -1   3 2464.30 386.697   2
   3  -1   4 86048.2 2468.70   9
   3   1   4 84364.3 2448.95   2
   3  -1   4 85785.6 2573.96   3
   3  -1   4 81244.9 2338.78   2
   3   1   4 81371.0 2542.29   3
   3  -1   5 22580.0 1368.73   9
   3   1   5 22571.2 1386.69   2
   3  -1   5 21282.6 1341.38   2
   3  -1   5 22212.9 1414.79   3
   3   1   5 19036.1 1329.19   3
   3  -1   6 21332.1 1421.42   9
   3   1   6 20200.8 1418.11   9
   3  -1   6 19497.1 1399.25   3
   3   1   6 21284.9 1474.50   3
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   3   1   7 14365.3 1257.16   9
   3  -1   7 14724.4 1245.07   9
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   3   1   7 15779.1 1405.29   3
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   3  -2   0 50857.7 1251.32   9
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   3   2   0 51724.1 1636.40   3
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   3  -2   0 52137.7 1537.75   3
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   3   2   1 39331.9 1187.71   1
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   3  -2   1 32507.9 1280.41   3
   3   2   1 39894.9 1519.32   3
   3  -2   2 6055.50 568.588   9
   3   2   2 7253.96 587.702   1
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   3   2   2 6508.52 658.136   3
   3  -2   3 236.056 160.235   9
   3   2   3 742.563 266.541   1
   3  -2   3-45.6976 170.691   2
   3   2   3 115.366 174.572   2
   3  -2   3-18.5447 213.866   3
   3   2   3 187.569 217.503   3
   3  -2   4 25040.7 1314.05   9
   3   2   4 27754.6 1431.01   2
   3  -2   4 26790.2 1347.13   2
   3  -2   4 25782.4 1427.50   3
   3   2   4 25257.6 1415.30   1
   3   2   4 25590.8 1452.31   3
   3  -2   5 9120.08 870.288   9
   3   2   5 10305.5 968.188   2
   3   2   5 9166.51 926.682   1
   3  -2   5 8396.84 892.188   3
   3   2   5 9710.00 996.725   3
   3  -2   6 5148.34 702.145   9
   3  -2   6 6105.55 821.240   3
   3   2   6 7014.10 876.434   3
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   3   2   7 4064.71 723.311   9
   3  -2   7 3656.46 647.488   9
   3  -2   7 2941.90 694.807   3
   3   2   7 3760.82 735.156   3
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  -3   2  -9 2280.53 500.991  20
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   3  -3 -13 1090.98 237.302  28
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   3   3 -12-206.652 267.387  28
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   3   3 -12 430.784 221.161  29
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   3  -3 -11 4498.97 659.726  28
   3   3 -11 4014.35 645.207  28
   3  -3 -11 3994.79 553.654  29
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   4   1  -9 69.7635 318.209  13
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   4   1   0 888.219 276.942   3
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   4  -1   1 809.711 302.110   3
   4   1   1 1547.24 345.326   3
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   4  -1   2 273.030 239.139   3
   4   1   2 248.084 243.994   3
   4  -1   3 3641.39 574.673   9
   4  -1   3 3208.74 614.906   3
   4   1   3 3231.71 543.200   3
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   4   1   4 15329.0 1260.97   9
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   4  -1   4 13162.6 1212.48   3
   4   1   4 14357.5 1262.04   3
   4  -1   4 13927.7 1172.71  22
   4  -1   5 11114.2 1172.37   3
   4   1   5 11431.3 1193.45   3
   4   1   5 10523.4 977.486  22
   4  -1   5 10296.4 1024.24  22
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   4   1   5 11394.8 1141.99   9
   4  -1   5 11504.8 1063.16   9
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  -4   1  -6 39126.9 1948.41  20
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  -4   1  -7 33229.9 1781.45  26
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  -4   1  -8 2354.23 542.154  19
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   4  -4  -5 4511.26 699.836  17
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   4   4  -5 3532.05 656.370  17
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   4  -4  -4 8987.61 1050.77  23
   4   4  -4 10701.9 952.259  22
   4   4  -4 11277.2 1054.65  17
   4  -4  -4 10513.1 994.521  17
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   4   4   0 97.6403 199.514   3
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   4   4   1 20190.3 1331.28   3
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   4   4   2 12626.1 1089.70   3
   4  -4   2 13566.4 1069.64   3
   4   4   3 68.9634 261.861   3
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   4   5   3 46144.4 2225.04   3
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   4   9   2 1798.55 465.585   3
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   6 -17  -3 3383.73 358.741  25
   6 -17  -3 3081.66 342.515  23
   6  17  -3 3209.17 319.233  22
   6 -17  -3 2370.96 341.459  14
   6 -17  -2 1408.35 239.896  23
   6 -17  -2 2008.60 327.460  24
   6 -17  -2 1120.09 277.102  14
   6 -17  -2 1886.09 332.230  25
   6  17  -2 1681.15 245.208  22
   6 -17  -1 39.1135 134.819  23
   6 -17  -1-72.5432 263.666  24
   6  17  -1-32.7851 138.700  22
   6  17  -1 200.273 173.564  13
   6 -17  -1 32.7771 192.804  25
   6 -17  -1-259.016 226.407  14
   6 -17   0 373.961 153.765  23
   6 -17   0 805.880 268.069  24
   6  17   0 252.929 173.139  13
   6 -17   0 404.546 226.290  25
   6 -17   0 275.784 194.661  14
   6 -17   1 583.341 238.275  24
   6  17   1 310.223 194.958  13
   6 -17   1 478.612 215.814  14
   6 -17   1 637.496 250.872  25
   6  17   2 3424.76 387.681  13
   6 -17   2 3743.51 430.975  25
   6 -17   2 3949.35 436.160  24
   6  17   3 2535.85 314.751  13
   6 -17   3 2858.06 329.958  25
   6 -17   3 2799.18 338.625  24
   6 -18  -2 1614.88 256.789  25
   6 -18  -2 1543.54 275.547  24
   6 -18  -1-6.96107 160.297  25
   6 -18  -1 80.3101 184.516  24
   6 -18  -1 165.770 115.482  14
   6 -18   0 1579.99 276.376  25
   6 -18   0 1922.69 289.507  24
   6 -18   1 2678.99 354.927  24
   6 -18   1 2602.32 331.736  25
   6 -18   2 2430.04 315.546  24
   6 -18   2 3010.39 345.180  25
   7   0  -4 1849.53 261.169  13
   7   0  -3 313.212 138.319  13
   7   0  -2 105.134 129.985  13
  -7   0   1 19.5344 210.393  15
   7   0  -1-314.471 184.139  13
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   7   0   0 10984.4 692.865  13
   7   0   0 10897.2 660.913  23
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   7   0   1 105.635 188.135  23
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   7   0   2 15.1097 207.377  23
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   7   0   3-55.3943 172.486  23
  -7   0  -4 2376.75 274.636  15
   7   1  -4 1135.35 221.958  13
   7  -1  -3 628.754 186.351  13
   7   1  -3 453.310 199.333  13
   7  -1  -2 1368.82 249.695  13
   7   1  -2 1454.31 287.433  13
  -7  -1   1 288.460 212.760  15
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   7  -1  -1 366.878 162.499  13
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   7  -1  -1 316.071 179.487  23
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  -7   1   0 270.270 214.795  15
   7  -1   0-77.3834 165.257  13
   7   1   0 150.027 165.118  13
   7   1   0 190.723 161.847  23
   7  -1   0-221.421 221.524  23
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  -7   1  -1 205.444 175.809  15
   7   1   1-15.3021 166.942  13
   7   1   1 340.006 154.253  23
   7  -1   1 40.8316 184.260  23
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   7   1   2 385.957 178.650  23
   7  -1   2 509.238 216.938  23
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   7   1   3 246.472 172.005  23
   7  -1   3 364.475 179.307  23
  -7   1  -4 129.590 86.2817  15
   7   2  -4 414.604 169.198  13
   7  -2  -3 3312.33 365.296  13
   7   2  -3 3136.29 390.431  13
   7   2  -3 2574.92 332.178  22
   7  -2  -2 2783.87 336.594  13
   7   2  -2 2547.96 371.642  13
   7   2  -2 2610.70 360.685  22
  -7   2   1 1802.42 312.696  15
  -7  -2   1 1984.47 346.197  15
   7  -2  -1 1941.70 279.671  13
   7   2  -1 1900.32 332.459  13
   7  -2  -1 1720.14 312.637  23
   7   2  -1 1847.77 324.193  22
  -7  -2   0 5263.32 512.718  15
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   7   2   0 4885.21 492.700  13
   7  -2   0 5638.14 524.460  23
  -7  -2  -1-184.829 248.093  15
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   7   2   1-177.251 141.727  13
   7  -2   1 281.729 185.557  23
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  -7   2  -2 524.561 203.793  15
   7   2   2 478.609 183.979  23
   7  -2   2 355.817 174.499  23
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  -7   2  -3 3946.91 384.113  15
   7  -2   3 3948.47 406.267  23
   7   3  -4 712.664 211.026  13
   7   3  -3 35.6264 156.390  13
   7   3  -3 210.437 161.492  22
   7  -3  -2 7635.28 524.547  13
   7   3  -2 8789.00 649.646  13
   7  -3  -2 7410.31 530.906  23
   7   3  -2 8241.37 575.994  22
  -7  -3   1 3784.33 425.164  15
  -7   3   1 3766.58 409.720  15
   7   3  -1 2451.44 378.918  13
   7  -3  -1 3216.79 403.418  23
   7   3  -1 3241.99 399.147  22
  -7  -3   0 2555.16 373.655  15
  -7   3   0 3070.29 391.616  15
   7  -3   0 1625.24 305.250  14
   7   3   0 2617.73 372.756  13
   7  -3   0 3125.73 401.309  23
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   7   3   1 351.026 159.456  13
   7  -3   1 343.358 202.400  23
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   7   3   2 664.455 160.368  13
   7  -3   2 819.255 243.193  23
  -7  -3  -3 73.6067 138.174  15
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   7  -3   3 316.656 190.144  23
   7   4  -3 205.715 133.649  13
   7   4  -3 91.2533 150.246  22
  -7  -4   2 923.201 248.827  15
   7   4  -2 450.424 190.117  13
   7  -4  -2 706.704 242.101  23
   7   4  -2 1107.92 251.954  22
  -7  -4   1 1529.41 289.267  15
  -7   4   1 1487.05 272.612  15
   7  -4  -1 867.377 274.868  14
   7   4  -1 1352.34 294.991  13
   7  -4  -1 1113.75 266.522  23
   7   4  -1 1288.43 270.948  22
  -7   4   0 1942.47 317.124  15
   7  -4   0 1060.90 260.631  14
  -7  -4   0 1956.94 318.281  15
   7   4   0 1944.82 322.829  13
   7  -4   0 1942.88 335.679  23
   7   4   0 1660.49 297.817  22
  -7  -4  -1 40.6873 158.917  15
  -7   4  -1-77.9903 156.720  15
   7   4   1-212.105 208.980  13
   7  -4   1 97.2341 172.846  23
  -7  -4  -2 540.142 206.584  15
  -7   4  -2 329.562 144.187  15
   7   4   2 982.678 202.503  13
   7  -4   2 566.083 230.020  23
  -7  -4  -3 264.853 134.866  15
  -7   4  -3 1.80092 116.857  15
   7  -4   3-82.3581 160.147  23
   7   5  -3 36.6836 136.433  13
   7   5  -3 136.106 142.061  22
  -7  -5   2 959.103 229.390  15
  -7   5   2 1063.08 200.010  15
   7   5  -2 729.686 226.773  13
   7  -5  -2 1083.91 274.933  23
   7   5  -2 1106.00 235.425  22
  -7  -5   1 593.481 201.714  15
  -7   5   1 793.584 205.895  15
   7  -5  -1 316.826 232.983  14
   7   5  -1 775.429 232.782  13
   7  -5  -1 969.493 254.858  23
   7   5  -1 609.301 243.021  22
  -7  -5   0 2811.02 352.935  15
  -7   5   0 2435.08 332.157  15
   7  -5   0 2045.07 331.574  14
   7   5   0 2122.70 333.791  13
   7  -5   0 2243.72 370.056  23
   7   5   0 2859.25 358.008  22
  -7  -5  -1 237.160 162.514  15
  -7   5  -1 450.745 188.863  15
   7   5   1 355.603 179.940  13
   7  -5   1 429.305 192.595  23
  -7  -5  -2-36.9911 150.484  15
  -7   5  -2 188.356 121.095  15
   7   5   2 30.4721 137.827  13
   7  -5   2 43.4330 161.677  23
   7  -5   3 326.129 190.016  23
   7   6  -3 2230.22 312.449  13
   7   6  -3 1728.29 253.484  22
  -7   6   2 517.453 137.239  15
   7   6  -2 112.167 185.598  13
   7   6  -2 96.5729 152.300  22
   7  -6  -2 93.7489 179.063  23
  -7  -6   1 5780.96 448.668  15
  -7   6   1 6276.25 458.955  15
   7   6  -1 6022.06 524.358  13
   7  -6  -1 5722.71 506.979  23
   7   6  -1 6115.28 471.653  22
   7  -6   0 286.623 230.001  14
  -7  -6   0 186.604 172.302  15
  -7   6   0 13.4247 140.969  15
   7   6   0 57.0945 189.979  13
   7  -6   0 344.623 207.760  23
   7   6   0 133.190 119.769  22
  -7  -6  -1-0.89613 158.308  15
  -7   6  -1 66.2257 114.278  15
   7   6   1 481.416 183.842  13
   7  -6   1 92.0817 151.637  23
  -7   6  -2 112.354 82.0206  15
   7   6   2 18.0993 166.192  13
   7  -6   2-77.3214 182.193  23
   7  -6   3 96.6348 134.147  23
   7   7  -2 3383.97 379.145  13
   7  -7  -2 3807.02 398.200  23
   7   7  -2 3817.87 365.606  22
   7  -7  -1 338.496 218.107  14
   7   7  -1 296.655 149.912  13
   7  -7  -1 314.975 163.020  23
   7   7  -1 173.171 158.026  22
  -7   7   0 3283.19 318.588  15
   7  -7   0 3052.02 414.691  14
   7   7   0 3843.92 416.882  13
   7  -7   0 3776.63 441.324  23
   7   7   0 4071.13 370.857  22
   7  -7   1 1712.93 314.473  14
   7   7   1 2630.55 335.856  13
   7  -7   1 2565.05 343.637  23
   7  -7   2 81.0343 149.818  23
   7   8  -2 147.263 146.151  13
   7   8  -1 2946.84 347.729  13
   7  -8  -1 2933.55 358.939  23
   7   8  -1 3451.27 333.150  22
   7  -8   0 717.698 222.471  14
   7   8   0 732.228 209.026  13
   7  -8   0 983.163 244.843  23
   7   8   0 841.674 186.998  22
   7  -8   1 362.825 162.958  14
   7   8   1 203.811 131.574  13
   7  -8   1 9.18121 157.702  23
   7  -8   2-149.512 141.540  23
   7   9  -1 425.604 169.443  13
   7  -9  -1 326.834 183.066  23
   7   9   0 994.071 204.501  13
   7  -9   0 651.279 188.508  23
   7  -9   1 3641.84 363.417  23
   0   0   0    0.00    0.00   0
TITL NKS2410 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184   5.784981  26.509649  11.776726  90.0000  90.4086  90.0000
ZERR    4.00   0.000237   0.001251   0.000474   0.0000   0.0036   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O
UNIT 76.00 100.00 20.00 4.00
REM  CrysAlisPro recorded range (K): Min=160.0; max=160.1; aver:160.1
TEMP -113
SIZE 0.09 0.14 0.25
TREF
HKLF 4
END
;
_shelx_hkl_checksum              79838
_shelx_res_file
;
TITL nks2410_a.res in P2(1)/c
    nks2410.res
    created by SHELXL-2018/3 at 14:40:16 on 24-Oct-2023
CELL 1.54184 5.782 26.5057 11.7704 90 90.407 90
ZERR 4 0.0003 0.0014 0.0005 0 0.004 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 76 100 20 4
EQIV $1 1+X,+Y,+Z
SIMU 0.01 0.02 3 C18A > C19B
SADI 0.005 C18B C19B C19A C18A C18B C17 C18A C17
L.S. 10
PLAN  20
SIZE 0.09 0.14 0.25
TEMP -113.15(10)
CONF
HTAB C10 O1_$1
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\NKS2410.hkl">
REM </olex2.extras>
WGHT    0.063600    0.524900
EXTI    0.003629
FVAR       8.58860   0.82129
C1    1    0.794013    0.175768    0.686037    11.00000    0.03081    0.02974 =
         0.03176    0.00285    0.00100   -0.00140
O1    4    0.331028    0.217789    0.523674    11.00000    0.03678    0.04204 =
         0.03020    0.00144   -0.00331    0.00422
N1    3    0.661407    0.174815    0.586073    11.00000    0.03339    0.03459 =
         0.02973   -0.00281   -0.00004    0.00303
N2    3    0.494442    0.228898    0.702610    11.00000    0.03155    0.03068 =
         0.02659    0.00082    0.00132    0.00292
C2    1    0.686306    0.209659    0.759749    11.00000    0.02962    0.02923 =
         0.02849    0.00345    0.00131   -0.00141
N3    3    0.219956    0.351635    0.662224    11.00000    0.03066    0.03691 =
         0.04460    0.00370    0.00071    0.00473
C3    1    0.772108    0.218516    0.868058    11.00000    0.03701    0.03866 =
         0.03001    0.00169    0.00023   -0.00219
AFIX  43
H3    2    0.698298    0.241366    0.918318    11.00000   -1.20000
AFIX   0
N4    3    0.312884    0.392052    0.615174    11.00000    0.03208    0.03602 =
         0.05902    0.00736    0.00153    0.00543
C4    1    0.971191    0.192484    0.900075    11.00000    0.03866    0.04427 =
         0.03474    0.00824   -0.00564   -0.00469
AFIX  43
H4    2    1.035084    0.197730    0.973712    11.00000   -1.20000
AFIX   0
C5    1    1.078326    0.158988    0.826517    11.00000    0.03244    0.04040 =
         0.04677    0.01151   -0.00535    0.00003
AFIX  43
H5    2    1.213610    0.141701    0.851127    11.00000   -1.20000
AFIX   0
N5    3    0.541455    0.383916    0.609268    11.00000    0.03005    0.03261 =
         0.04449    0.00082   -0.00043    0.00132
C6    1    0.992239    0.150153    0.717674    11.00000    0.03295    0.03179 =
         0.04198    0.00243    0.00051    0.00147
AFIX  43
H6    2    1.066630    0.127466    0.667251    11.00000   -1.20000
AFIX   0
C7    1    0.477539    0.208036    0.596166    11.00000    0.03163    0.03137 =
         0.02805    0.00289    0.00207   -0.00041
C8    1    0.700382    0.144331    0.486920    11.00000    0.03662    0.03444 =
         0.03462   -0.00504   -0.00169    0.00439
C9    1    0.511316    0.108082    0.458220    11.00000    0.04545    0.04381 =
         0.05819   -0.01413   -0.00122   -0.00259
AFIX 137
H9A   2    0.493585    0.083842    0.520422    11.00000   -1.50000
H9B   2    0.550058    0.090019    0.388245    11.00000   -1.50000
H9C   2    0.366145    0.126581    0.447146    11.00000   -1.50000
AFIX   0
C10   1    0.894754    0.149647    0.430563    11.00000    0.04046    0.05119 =
         0.04114   -0.01058    0.00321    0.00394
H10A  2    0.930726    0.127671    0.365401    11.00000    0.05552
H10B  2    1.011964    0.174132    0.456523    11.00000    0.05772
C11   1    0.337500    0.268382    0.740171    11.00000    0.03243    0.03499 =
         0.02959    0.00080    0.00519    0.00501
AFIX  23
H11A  2    0.349085    0.271778    0.823779    11.00000   -1.20000
H11B  2    0.176646    0.258618    0.720965    11.00000   -1.20000
AFIX   0
C12   1    0.390780    0.318111    0.686198    11.00000    0.03036    0.03258 =
         0.02748   -0.00263   -0.00042    0.00386
C13   1    0.596868    0.338586    0.652644    11.00000    0.02896    0.03458 =
         0.03849    0.00133   -0.00125    0.00449
AFIX  43
H13   2    0.746367    0.323922    0.658726    11.00000   -1.20000
AFIX   0
C14   1    0.693400    0.421409    0.557219    11.00000    0.03582    0.03475 =
         0.05675    0.00355   -0.00007   -0.00449
AFIX  23
H14A  2    0.855524    0.409626    0.563088    11.00000   -1.20000
H14B  2    0.681253    0.453526    0.599697    11.00000   -1.20000
AFIX   0
C15   1    0.633960    0.430816    0.433577    11.00000    0.03542    0.03718 =
         0.05376    0.00456    0.00481    0.00062
AFIX  23
H15A  2    0.475025    0.444526    0.427921    11.00000   -1.20000
H15B  2    0.637541    0.398416    0.391783    11.00000   -1.20000
AFIX   0
C16   1    0.801779    0.467687    0.378582    11.00000    0.04365    0.03692 =
         0.06363    0.00247    0.01242   -0.00084
AFIX  23
H16A  2    0.807003    0.499065    0.424150    11.00000   -1.20000
H16B  2    0.958743    0.452764    0.379478    11.00000   -1.20000
AFIX   0
C17   1    0.735591    0.480774    0.256754    11.00000    0.06483    0.05393 =
         0.05739    0.00422    0.01958   -0.00172
PART 1
AFIX  23
H17A  2    0.581533    0.497062    0.257699    21.00000   -1.20000
H17B  2    0.719383    0.448852    0.213761    21.00000   -1.20000
AFIX  23
PART 2
H17C  2    0.613356    0.506877    0.252606   -21.00000   -1.20000
H17D  2    0.688090    0.450729    0.212404   -21.00000   -1.20000
AFIX   0
PART 1
C18A  1    0.900698    0.515253    0.191206    21.00000    0.08067    0.03858 =
         0.05606    0.01334    0.01900    0.00577
AFIX  23
H18A  2    0.819476    0.529284    0.123958    21.00000   -1.20000
H18B  2    0.948434    0.543763    0.240390    21.00000   -1.20000
AFIX   0
C19A  1    1.113557    0.486541    0.153017    21.00000    0.06390    0.05890 =
         0.10068    0.02184    0.03072   -0.00316
AFIX 137
H19A  2    1.195578    0.473157    0.219640    21.00000   -1.50000
H19B  2    1.215944    0.509327    0.111307    21.00000   -1.50000
H19C  2    1.066583    0.458600    0.103448    21.00000   -1.50000
AFIX   0
PART 2
C18B  1    0.973300    0.501088    0.220581   -21.00000    0.09318    0.03899 =
         0.04227    0.00851    0.01249   -0.00929
AFIX  23
H18C  2    1.005039    0.534040    0.257090   -21.00000   -1.20000
H18D  2    1.097440    0.477164    0.242305   -21.00000   -1.20000
AFIX   0
C19B  1    0.959981    0.506817    0.091498   -21.00000    0.07750    0.05925 =
         0.04653    0.01192    0.01109   -0.00168
AFIX 137
H19D  2    0.966338    0.473423    0.055916   -21.00000   -1.50000
H19E  2    1.090519    0.527234    0.065372   -21.00000   -1.50000
H19F  2    0.814545    0.523467    0.070434   -21.00000   -1.50000
AFIX   0
HKLF 4
REM  nks2410_a.res in P2(1)/c
REM wR2 = 0.1273, GooF = S = 1.026, Restrained GooF = 1.030 for all data
REM R1 = 0.0452 for 3160 Fo > 4sig(Fo) and 0.0561 for all 3808 data
REM 257 parameters refined using 42 restraints
END
WGHT      0.0636      0.5250
REM Highest difference peak  0.251,  deepest hole -0.264,  1-sigma level  0.042
Q1    1   0.3715  0.3002  0.7112  11.00000  0.05    0.25
Q2    1   1.1725  0.4953  0.2216  11.00000  0.05    0.24
Q3    1   1.0380  0.5001  0.2181  11.00000  0.05    0.20
Q4    1   0.9611  0.0998  0.5483  11.00000  0.05    0.18
Q5    1   0.4988  0.3185  0.6452  11.00000  0.05    0.18
Q6    1   0.5985  0.3980  0.6031  11.00000  0.05    0.17
Q7    1   0.8535  0.4779  0.2817  11.00000  0.05    0.17
Q8    1   0.8006  0.4988  0.2107  11.00000  0.05    0.16
Q9    1   0.7721  0.1990  0.7198  11.00000  0.05    0.15
Q10   1   0.6771  0.1622  0.5394  11.00000  0.05    0.15
Q11   1   1.0264  0.1538  0.7758  11.00000  0.05    0.15
Q12   1   0.0407  0.3412  0.6095  11.00000  0.05    0.14
Q13   1   0.8031  0.4653  0.2972  11.00000  0.05    0.14
Q14   1   0.8912  0.1645  0.7020  11.00000  0.05    0.14
Q15   1   0.4799  0.2200  0.6592  11.00000  0.05    0.14
Q16   1   0.4993  0.3353  0.7036  11.00000  0.05    0.14
Q17   1   0.8349  0.1384  0.5109  11.00000  0.05    0.13
Q18   1   0.5115  0.2772  0.5776  11.00000  0.05    0.13
Q19   1   0.7292  0.2209  0.8007  11.00000  0.05    0.13
Q20   1   0.4101  0.2859  0.6597  11.00000  0.05    0.13
;
_shelx_res_checksum              95817
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
C C1 0.7940(2) 0.17577(5) 0.68604(12) 0.0308(3) Uani d 1 . .
O O1 0.33103(18) 0.21779(4) 0.52367(8) 0.0364(3) Uani d 1 . .
N N1 0.6614(2) 0.17482(5) 0.58607(10) 0.0326(3) Uani d 1 . .
N N2 0.4944(2) 0.22890(5) 0.70261(9) 0.0296(3) Uani d 1 . .
C C2 0.6863(2) 0.20966(5) 0.75975(11) 0.0291(3) Uani d 1 . .
N N3 0.2200(2) 0.35163(5) 0.66222(11) 0.0374(3) Uani d 1 . .
C C3 0.7721(3) 0.21852(6) 0.86806(12) 0.0352(3) Uani d 1 . .
H H3 0.698298 0.241366 0.918318 0.042 Uiso calc 1 . .
N N4 0.3129(2) 0.39205(5) 0.61517(13) 0.0424(3) Uani d 1 . .
C C4 0.9712(3) 0.19248(7) 0.90008(13) 0.0393(4) Uani d 1 . .
H H4 1.035084 0.197730 0.973712 0.047 Uiso calc 1 . .
C C5 1.0783(3) 0.15899(6) 0.82652(14) 0.0399(4) Uani d 1 . .
H H5 1.213610 0.141701 0.851127 0.048 Uiso calc 1 . .
N N5 0.5415(2) 0.38392(5) 0.60927(11) 0.0357(3) Uani d 1 . .
C C6 0.9922(3) 0.15015(6) 0.71767(13) 0.0356(3) Uani d 1 . .
H H6 1.066630 0.127466 0.667251 0.043 Uiso calc 1 . .
C C7 0.4775(2) 0.20804(6) 0.59617(12) 0.0303(3) Uani d 1 . .
C C8 0.7004(3) 0.14433(6) 0.48692(12) 0.0352(3) Uani d 1 . .
C C9 0.5113(3) 0.10808(7) 0.45822(17) 0.0492(4) Uani d 1 . .
H H9A 0.493585 0.083842 0.520422 0.074 Uiso calc 1 . .
H H9B 0.550058 0.090019 0.388245 0.074 Uiso calc 1 . .
H H9C 0.366145 0.126581 0.447146 0.074 Uiso calc 1 . .
C C10 0.8948(3) 0.14965(7) 0.43056(15) 0.0442(4) Uani d 1 . .
H H10A 0.931(4) 0.1277(8) 0.3654(18) 0.056(6) Uiso d 1 . .
H H10B 1.012(4) 0.1741(9) 0.4565(18) 0.058(6) Uiso d 1 . .
C C11 0.3375(3) 0.26838(6) 0.74017(12) 0.0323(3) Uani d 1 . .
H H11A 0.349085 0.271778 0.823779 0.039 Uiso calc 1 . .
H H11B 0.176646 0.258618 0.720965 0.039 Uiso calc 1 . .
C C12 0.3908(2) 0.31811(6) 0.68620(11) 0.0301(3) Uani d 1 . .
C C13 0.5969(3) 0.33859(6) 0.65264(13) 0.0340(3) Uani d 1 . .
H H13 0.746367 0.323922 0.658726 0.041 Uiso calc 1 . .
C C14 0.6934(3) 0.42141(6) 0.55722(15) 0.0424(4) Uani d 1 . .
H H14A 0.855524 0.409626 0.563088 0.051 Uiso calc 1 . .
H H14B 0.681253 0.453526 0.599697 0.051 Uiso calc 1 . .
C C15 0.6340(3) 0.43082(6) 0.43358(15) 0.0421(4) Uani d 1 . .
H H15A 0.475025 0.444526 0.427921 0.051 Uiso calc 1 . .
H H15B 0.637541 0.398416 0.391783 0.051 Uiso calc 1 . .
C C16 0.8018(3) 0.46769(7) 0.37858(17) 0.0480(4) Uani d 1 . .
H H16A 0.807003 0.499065 0.424150 0.058 Uiso calc 1 . .
H H16B 0.958743 0.452764 0.379478 0.058 Uiso calc 1 . .
C C17 0.7356(4) 0.48077(8) 0.25675(17) 0.0586(5) Uani d 1 . .
H H17A 0.581533 0.497062 0.257699 0.070 Uiso calc 0.821(5) A 1
H H17B 0.719383 0.448852 0.213761 0.070 Uiso calc 0.821(5) A 1
H H17C 0.613356 0.506877 0.252606 0.070 Uiso calc 0.179(5) A 2
H H17D 0.688090 0.450729 0.212404 0.070 Uiso calc 0.179(5) A 2
C C18A 0.9007(5) 0.51525(10) 0.1912(3) 0.0583(8) Uani d 0.821(5) A 1
H H18A 0.819476 0.529284 0.123958 0.070 Uiso calc 0.821(5) A 1
H H18B 0.948434 0.543763 0.240390 0.070 Uiso calc 0.821(5) A 1
C C19A 1.1136(5) 0.48654(11) 0.1530(3) 0.0744(10) Uani d 0.821(5) A 1
H H19A 1.195578 0.473157 0.219640 0.112 Uiso calc 0.821(5) A 1
H H19B 1.215944 0.509327 0.111307 0.112 Uiso calc 0.821(5) A 1
H H19C 1.066583 0.458600 0.103448 0.112 Uiso calc 0.821(5) A 1
C C18B 0.9733(13) 0.5011(6) 0.2206(8) 0.058(3) Uani d 0.179(5) A 2
H H18C 1.005039 0.534040 0.257090 0.070 Uiso calc 0.179(5) A 2
H H18D 1.097440 0.477164 0.242305 0.070 Uiso calc 0.179(5) A 2
C C19B 0.960(2) 0.5068(5) 0.0915(8) 0.061(3) Uani d 0.179(5) A 2
H H19D 0.966338 0.473423 0.055916 0.092 Uiso calc 0.179(5) A 2
H H19E 1.090519 0.527234 0.065372 0.092 Uiso calc 0.179(5) A 2
H H19F 0.814545 0.523467 0.070434 0.092 Uiso calc 0.179(5) A 2
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
C1 0.0308(7) 0.0297(7) 0.0318(7) -0.0014(5) 0.0010(5) 0.0029(5)
O1 0.0368(6) 0.0420(6) 0.0302(5) 0.0042(5) -0.0033(4) 0.0014(4)
N1 0.0334(6) 0.0346(7) 0.0297(6) 0.0030(5) 0.0000(5) -0.0028(5)
N2 0.0316(6) 0.0307(6) 0.0266(5) 0.0029(5) 0.0013(4) 0.0008(5)
C2 0.0296(7) 0.0292(7) 0.0285(6) -0.0014(5) 0.0013(5) 0.0035(5)
N3 0.0307(6) 0.0369(7) 0.0446(7) 0.0047(5) 0.0007(5) 0.0037(5)
C3 0.0370(8) 0.0387(8) 0.0300(7) -0.0022(6) 0.0002(6) 0.0017(6)
N4 0.0321(7) 0.0360(7) 0.0590(8) 0.0054(5) 0.0015(6) 0.0074(6)
C4 0.0387(8) 0.0443(9) 0.0347(7) -0.0047(7) -0.0056(6) 0.0082(6)
C5 0.0324(7) 0.0404(9) 0.0468(9) 0.0000(6) -0.0054(6) 0.0115(7)
N5 0.0300(6) 0.0326(7) 0.0445(7) 0.0013(5) -0.0004(5) 0.0008(5)
C6 0.0330(7) 0.0318(8) 0.0420(8) 0.0015(6) 0.0005(6) 0.0024(6)
C7 0.0316(7) 0.0314(7) 0.0280(6) -0.0004(6) 0.0021(5) 0.0029(5)
C8 0.0366(8) 0.0344(8) 0.0346(7) 0.0044(6) -0.0017(6) -0.0050(6)
C9 0.0455(9) 0.0438(10) 0.0582(10) -0.0026(8) -0.0012(8) -0.0141(8)
C10 0.0405(9) 0.0512(10) 0.0411(8) 0.0039(7) 0.0032(7) -0.0106(7)
C11 0.0324(7) 0.0350(8) 0.0296(6) 0.0050(6) 0.0052(5) 0.0008(6)
C12 0.0304(7) 0.0326(7) 0.0275(6) 0.0039(5) -0.0004(5) -0.0026(5)
C13 0.0290(7) 0.0346(8) 0.0385(7) 0.0045(6) -0.0012(6) 0.0013(6)
C14 0.0358(8) 0.0348(8) 0.0567(10) -0.0045(6) -0.0001(7) 0.0035(7)
C15 0.0354(8) 0.0372(8) 0.0538(9) 0.0006(6) 0.0048(7) 0.0046(7)
C16 0.0436(9) 0.0369(9) 0.0636(11) -0.0008(7) 0.0124(8) 0.0025(8)
C17 0.0648(12) 0.0539(12) 0.0574(11) -0.0017(10) 0.0196(9) 0.0042(9)
C18A 0.0807(19) 0.0386(15) 0.0561(17) 0.0058(12) 0.0190(14) 0.0133(11)
C19A 0.0639(17) 0.0589(17) 0.101(2) -0.0032(13) 0.0307(16) 0.0218(15)
C18B 0.093(7) 0.039(6) 0.042(5) -0.009(5) 0.012(5) 0.009(4)
C19B 0.077(7) 0.059(6) 0.047(5) -0.002(5) 0.011(5) 0.012(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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0445
0 -1 0 0.0445
-4 -3 0 0.0617
4 3 0 0.0617
-1 1 5 0.0956
1 -1 -5 0.0956
0 1 1 0.0907
-1 -1 1 0.0539
1 5 0 0.0578
1 -5 0 0.0564
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
C2 C1 N1 . . 106.82(12) ?
C6 C1 N1 . . 131.78(14) ?
C6 C1 C2 . . 121.40(14) ?
C1 N1 C8 . . 127.15(12) ?
C7 N1 C1 . . 109.41(12) ?
C7 N1 C8 . . 123.43(12) ?
C2 N2 C11 . . 127.86(12) ?
C7 N2 C2 . . 110.20(12) ?
C7 N2 C11 . . 121.76(12) ?
N2 C2 C1 . . 107.03(12) ?
C3 C2 C1 . . 121.46(14) ?
C3 C2 N2 . . 131.51(14) ?
N4 N3 C12 . . 108.69(12) ?
C2 C3 H3 . . 121.5 ?
C2 C3 C4 . . 117.09(14) ?
C4 C3 H3 . . 121.5 ?
N3 N4 N5 . . 107.16(12) ?
C3 C4 H4 . . 119.3 ?
C5 C4 C3 . . 121.32(14) ?
C5 C4 H4 . . 119.3 ?
C4 C5 H5 . . 119.2 ?
C4 C5 C6 . . 121.57(15) ?
C6 C5 H5 . . 119.2 ?
N4 N5 C13 . . 110.89(13) ?
N4 N5 C14 . . 120.47(13) ?
C13 N5 C14 . . 128.61(13) ?
C1 C6 C5 . . 117.16(14) ?
C1 C6 H6 . . 121.4 ?
C5 C6 H6 . . 121.4 ?
O1 C7 N1 . . 126.94(13) ?
O1 C7 N2 . . 126.51(14) ?
N2 C7 N1 . . 106.53(12) ?
N1 C8 C9 . . 115.25(13) ?
C10 C8 N1 . . 119.20(15) ?
C10 C8 C9 . . 125.55(15) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10A . . 120.9(13) ?
C8 C10 H10B . . 120.1(13) ?
H10A C10 H10B . . 118.8(17) ?
N2 C11 H11A . . 109.2 ?
N2 C11 H11B . . 109.2 ?
N2 C11 C12 . . 111.94(11) ?
H11A C11 H11B . . 107.9 ?
C12 C11 H11A . . 109.2 ?
C12 C11 H11B . . 109.2 ?
N3 C12 C11 . . 120.90(13) ?
N3 C12 C13 . . 108.30(13) ?
C13 C12 C11 . . 130.80(13) ?
N5 C13 C12 . . 104.97(13) ?
N5 C13 H13 . . 127.5 ?
C12 C13 H13 . . 127.5 ?
N5 C14 H14A . . 109.1 ?
N5 C14 H14B . . 109.1 ?
N5 C14 C15 . . 112.42(14) ?
H14A C14 H14B . . 107.9 ?
C15 C14 H14A . . 109.1 ?
C15 C14 H14B . . 109.1 ?
C14 C15 H15A . . 109.2 ?
C14 C15 H15B . . 109.2 ?
C14 C15 C16 . . 111.90(15) ?
H15A C15 H15B . . 107.9 ?
C16 C15 H15A . . 109.2 ?
C16 C15 H15B . . 109.2 ?
C15 C16 H16A . . 109.0 ?
C15 C16 H16B . . 109.0 ?
H16A C16 H16B . . 107.8 ?
C17 C16 C15 . . 112.93(16) ?
C17 C16 H16A . . 109.0 ?
C17 C16 H16B . . 109.0 ?
C16 C17 H17A . . 108.0 ?
C16 C17 H17B . . 108.0 ?
C16 C17 H17C . . 112.4 ?
C16 C17 H17D . . 112.4 ?
C16 C17 C18A . . 117.2(2) ?
C16 C17 C18B . . 97.0(4) ?
H17A C17 H17B . . 107.2 ?
H17C C17 H17D . . 109.9 ?
C18A C17 H17A . . 108.0 ?
C18A C17 H17B . . 108.0 ?
C18B C17 H17C . . 112.4 ?
C18B C17 H17D . . 112.4 ?
C17 C18A H18A . . 109.4 ?
C17 C18A H18B . . 109.4 ?
H18A C18A H18B . . 108.0 ?
C19A C18A C17 . . 111.0(2) ?
C19A C18A H18A . . 109.4 ?
C19A C18A H18B . . 109.4 ?
C18A C19A H19A . . 109.5 ?
C18A C19A H19B . . 109.5 ?
C18A C19A H19C . . 109.5 ?
H19A C19A H19B . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C17 C18B H18C . . 110.6 ?
C17 C18B H18D . . 110.6 ?
H18C C18B H18D . . 108.7 ?
C19B C18B C17 . . 105.7(7) ?
C19B C18B H18C . . 110.6 ?
C19B C18B H18D . . 110.6 ?
C18B C19B H19D . . 109.5 ?
C18B C19B H19E . . 109.5 ?
C18B C19B H19F . . 109.5 ?
H19D C19B H19E . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 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
C1 N1 . 1.4000(18) ?
C1 C2 . 1.398(2) ?
C1 C6 . 1.381(2) ?
O1 C7 . 1.2257(18) ?
N1 C7 . 1.3862(18) ?
N1 C8 . 1.4386(18) ?
N2 C2 . 1.3901(18) ?
N2 C7 . 1.3723(18) ?
N2 C11 . 1.4560(18) ?
C2 C3 . 1.385(2) ?
N3 N4 . 1.3219(19) ?
N3 C12 . 1.3567(18) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.392(2) ?
N4 N5 . 1.3414(18) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.389(2) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.391(2) ?
N5 C13 . 1.343(2) ?
N5 C14 . 1.464(2) ?
C6 H6 . 0.9500 ?
C8 C9 . 1.492(2) ?
C8 C10 . 1.317(2) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.99(2) ?
C10 H10B . 0.99(2) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.496(2) ?
C12 C13 . 1.370(2) ?
C13 H13 . 0.9500 ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.514(2) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.525(2) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C16 C17 . 1.522(3) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C17 H17C . 0.9900 ?
C17 H17D . 0.9900 ?
C17 C18A . 1.534(3) ?
C17 C18B . 1.539(5) ?
C18A H18A . 0.9900 ?
C18A H18B . 0.9900 ?
C18A C19A . 1.518(3) ?
C19A H19A . 0.9800 ?
C19A H19B . 0.9800 ?
C19A H19C . 0.9800 ?
C18B H18C . 0.9900 ?
C18B H18D . 0.9900 ?
C18B C19B . 1.528(5) ?
C19B H19D . 0.9800 ?
C19B H19E . 0.9800 ?
C19B H19F . 0.9800 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C9 3.185(2) . . yes
O1 H10B 2.31(2) . 1_455 yes
O1 H11B 2.72 . . yes
O1 H9C 2.60 . . yes
H3 O1 2.69 . 4_566 yes
H11A O1 2.37 . 4_566 yes
C3 H11A 2.87 . . yes
C7 H9C 2.85 . . yes
H3 C7 2.80 . 4_566 yes
C10 H9C 2.80 . 1_655 yes
H16B H19A 2.41 . . yes
H17A H19A 2.36 . 1_455 yes
H17B H19C 2.41 . . yes
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
C10 H10B O1 1_655 0.99(2) 2.31(2) 3.284(2) 168.8(18) yes
C11 H11A O1 4_566 0.99 2.37 3.3577(17) 173 yes
C11 H11B Cg1 1_455 0.99 2.76 3.5082(18) 135 yes
C15 H15B Cg1 4_566 0.99 2.88 3.7599(19) 152 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
C1 N1 C7 O1 . . . . 177.74(14) ?
C1 N1 C7 N2 . . . . -0.87(16) ?
C1 N1 C8 C9 . . . . 118.16(17) ?
C1 N1 C8 C10 . . . . -61.0(2) ?
C1 C2 C3 C4 . . . . 0.4(2) ?
N1 C1 C2 N2 . . . . -0.88(15) ?
N1 C1 C2 C3 . . . . 178.54(13) ?
N1 C1 C6 C5 . . . . -178.31(15) ?
N2 C2 C3 C4 . . . . 179.71(15) ?
N2 C11 C12 N3 . . . . 147.34(13) ?
N2 C11 C12 C13 . . . . -32.5(2) ?
C2 C1 N1 C7 . . . . 1.10(16) ?
C2 C1 N1 C8 . . . . -178.02(14) ?
C2 C1 C6 C5 . . . . 0.9(2) ?
C2 N2 C7 O1 . . . . -178.31(14) ?
C2 N2 C7 N1 . . . . 0.30(16) ?
C2 N2 C11 C12 . . . . 100.48(16) ?
C2 C3 C4 C5 . . . . -0.2(2) ?
N3 N4 N5 C13 . . . . -0.26(18) ?
N3 N4 N5 C14 . . . . 177.91(14) ?
N3 C12 C13 N5 . . . . -0.12(16) ?
C3 C4 C5 C6 . . . . 0.3(2) ?
N4 N3 C12 C11 . . . . -179.90(13) ?
N4 N3 C12 C13 . . . . -0.03(17) ?
N4 N5 C13 C12 . . . . 0.23(17) ?
N4 N5 C14 C15 . . . . -60.9(2) ?
C4 C5 C6 C1 . . . . -0.6(2) ?
N5 C14 C15 C16 . . . . -176.78(13) ?
C6 C1 N1 C7 . . . . -179.65(15) ?
C6 C1 N1 C8 . . . . 1.2(3) ?
C6 C1 C2 N2 . . . . 179.77(13) ?
C6 C1 C2 C3 . . . . -0.8(2) ?
C7 N1 C8 C9 . . . . -60.8(2) ?
C7 N1 C8 C10 . . . . 120.01(18) ?
C7 N2 C2 C1 . . . . 0.37(16) ?
C7 N2 C2 C3 . . . . -178.97(15) ?
C7 N2 C11 C12 . . . . -74.12(17) ?
C8 N1 C7 O1 . . . . -3.1(2) ?
C8 N1 C7 N2 . . . . 178.29(13) ?
C11 N2 C2 C1 . . . . -174.74(13) ?
C11 N2 C2 C3 . . . . 5.9(2) ?
C11 N2 C7 O1 . . . . -2.8(2) ?
C11 N2 C7 N1 . . . . 175.77(12) ?
C11 C12 C13 N5 . . . . 179.73(14) ?
C12 N3 N4 N5 . . . . 0.17(17) ?
C13 N5 C14 C15 . . . . 116.89(18) ?
C14 N5 C13 C12 . . . . -177.75(15) ?
C14 C15 C16 C17 . . . . -175.78(15) ?
C15 C16 C17 C18A . . . . -176.58(17) ?
C15 C16 C17 C18B . . . . -161.5(6) ?
C16 C17 C18A C19A . . . . 76.2(3) ?
C16 C17 C18B C19B . . . . 168.8(9) ?