#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:49:58 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/89/2238932.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_2238932
loop_
_publ_author_name
'Ovdiichuk, Olga'
'Hordiyenko, Olga'
'Voitenko, Zoia'
'Arrault, Axelle'
'Medviediev, Volodymyr'
_publ_section_title
;
 Methyl <i>N</i>-(3-cyanopicolinoyl)-<small>L</small>-tryptophanate
;
_journal_coeditor_code           SU2666
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1810
_journal_paper_doi               10.1107/S160053681303153X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H16 N4 O3'
_chemical_formula_moiety         'C19 H16 N4 O3'
_chemical_formula_sum            'C19 H16 N4 O3'
_chemical_formula_weight         348.36
_chemical_name_systematic
;
Methyl <i>N</i>-(3-cyanopicolinoyl)-<i>L</i>-tryptophanate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.473(2)
_cell_length_b                   11.977(4)
_cell_length_c                   9.661(3)
_cell_measurement_reflns_used    1601
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0674
_cell_measurement_theta_min      3.2071
_cell_volume                     864.6(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         3.214
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.136
_refine_ls_abs_structure_details
;
Flack parameter determined using 855 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.001(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4832
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0481P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                2596
_reflns_number_total             4832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2666.cif
_cod_data_source_block           I
_cod_original_cell_volume        864.6(4)
_cod_database_code               2238932
#BEGIN Tags that were not found in dictionaries:
_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_hkl_checksum              75776
_shelx_hkl_file
;
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   0   0 -10 260.973 140.506   7
   0   0  10-20.3983 91.0932   2
   0   0  11 362.367 165.120   2
   0   0  12 351.825 181.080   2
   0   0  13 229.124 208.293   2
   0   0  14-150.612 158.916   2
   0  -1   2 126384. 2312.18   2
   0   1   2 133336. 2231.90   2
   0  -1  -3 4870.32 232.438   7
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   0   1   3 5078.34 302.123   2
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   0   1   4 23133.6 819.731   2
   0  -1   5 7483.79 502.355   2
   0   1  -5 7220.43 461.090   7
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   0   1   5 6967.06 475.844   2
   0   1   6 3971.24 383.972   2
   0  -1  -6 3531.17 301.193   7
   0  -1   6 3752.57 393.098   2
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   0   1  -7 2460.73 315.019   7
   0   1  -8 9888.93 678.444   7
   0   1   8 10102.2 736.336   2
   0  -1  -8 9712.90 595.287   7
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   0   1  10 875.183 226.768   2
   0  -1  10 660.256 222.730   2
   0   1 -10 777.285 208.394   7
   0   1  11 236.255 180.067   2
   0  -1  11 121.291 161.021   2
   0   1  12 344.840 238.909   2
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   0   1  13 201.304 144.609   2
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   0   1  14 261.926 202.646   2
   0   2   0 224773. 3728.06   3
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   0   2   3 36218.3 760.216   2
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   0   2   8 2105.99 331.324   2
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   0   4  -1 47119.5 978.595   3
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   0  -6  -1 1707.00 236.641   5
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   0  -6  -4 8451.30 574.175   4
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   2   3   6 3196.75 359.741   2
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   2   3   8 1056.10 243.726   2
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   3   1   6 3077.19 360.314   2
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   3   1   8 3777.19 475.337   2
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   3   1   9 2143.68 377.870   2
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   3   1  10 107.332 86.6736   2
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   3  -2   6 500.940 171.678   2
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   3   2   6 555.500 171.569   2
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   3  -2   8 702.922 244.068   2
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   3  -2   9 66.6166 96.7121   2
   3   2   9 121.085 77.0049   2
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   3   2  10 55.4515 125.724   2
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   3 -10   8 60.5661 72.8129   2
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   3 -11   2 529.728 181.810   2
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   3 -11   4-34.3022 79.1838   2
   3 -11   4 181.379 92.3282   5
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   3 -11   5 216.024 176.825   5
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   3 -11   5 423.848 178.145   2
   3 -11   6 496.915 246.550   5
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   3 -11   7 528.689 236.443   2
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   3 -11   8-13.4080 77.9249   2
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   3  12  -6 212.559 102.602   7
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   4   1  -2 65279.0 1853.11   7
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   4   1   6 9141.84 674.849   2
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   4   1   7 5050.97 517.656   2
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   4  -1   8 4200.69 569.465   2
   4   1   8 4016.42 486.702   2
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   4   1   9-87.1362 134.739   2
   4  -1  10 211.483 103.131   2
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   4  -1  11 363.900 176.629   2
   4  -1  12 221.849 184.869   2
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   4   2  -8 847.100 241.416   7
   4  -2  -7 761.263 198.010   7
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   4   2  -6-182.817 138.570   7
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   4  -2  -5 452.513 135.503   7
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   4   2  -4 4832.37 481.642   7
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   4  -2  -3 3312.17 369.406   7
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   4   2  -3 4182.56 415.883   7
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   4  -2  -2 23029.8 977.785   7
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   4  -2  -1 22257.7 952.682   7
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   4   2   0 632.651 157.335   7
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   4   2   1 4092.01 362.212   7
   4  -2   2 26957.3 1109.91   2
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   4   2   2 25667.9 964.540   7
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   4   2   3 580.106 125.604   6
   4  -2   3 333.141 123.280   2
   4  -2   4 18229.4 967.490   2
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   4   6   2 719.152 160.299   7
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   4   6   3 208.400 89.5857   7
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   4  -6   3 202.376 114.910   2
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   4  -6   4 75.6640 68.5264   2
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   4  -6   5 130.729 121.735   2
   4   6   5 189.790 46.6498   6
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   4  -6   6 1931.50 377.828   2
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   4   7 -11-247.315 222.416   7
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   4   7  -9 211.982 159.448   7
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   4   7  -8 621.932 255.711   7
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   4   7  -7 1504.84 382.392   7
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   4   7  -6 2154.86 408.839   7
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   4   7   5 3248.16 428.036   6
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   4   8 -10 206.282 210.942   7
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   4   8  -9 967.902 322.097   7
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   4   8  -8 1273.21 327.346   7
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   4   8  -7 649.447 242.877   7
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   4   8  -6 2546.19 469.001   7
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   4   8  -5 2657.85 448.612   7
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   4   8  -4 5492.64 613.847   7
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   4   8  -3 2996.57 424.876   7
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   4   8  -2 164.942 92.9811   7
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   4   8  -1 5462.94 517.305   7
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   4  -8  -1 6138.52 538.643   5
   4  -8   0 5198.96 516.860   5
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   4   8   0 5350.29 478.973   7
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   4  -8   1 58.6738 97.8402   5
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   4   8   1 66.7924 75.4918   7
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   4  -8   2 734.168 194.563   2
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   4   8   2 674.064 144.304   7
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   4   8   2 899.253 252.553   6
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   4  -8   3 4500.65 515.706   2
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   4   8   3 3751.44 487.579   6
   4  -8   4 4206.11 522.924   2
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   4   8   4 4607.07 540.357   6
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   4  -8   5 378.807 185.236   2
   4   8   5 173.143 83.8405   6
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   4  -8   6 56.7928 136.804   2
   4   8   6-157.487 147.578   6
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   4  -8   7 101.163 102.898   2
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   4  -8   9 471.799 224.357   2
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   4   9 -10 21.6847 143.753   7
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   4   9  -9-44.4755 127.897   7
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   4   9  -8-8.77514 169.609   7
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   4   9  -7 543.230 227.668   7
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   4   9  -6 1325.92 357.724   7
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   4   9  -5 256.523 189.443   7
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   4   9  -4 313.065 179.644   7
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   4   9  -2 1668.89 330.938   7
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   4  -9   0 1710.89 320.370   5
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   4   9   0 1742.28 287.910   7
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   4  -9   1 10300.1 805.761   5
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   4   9   1 10297.6 659.062   7
   4   9   1 9949.83 815.597   6
   4  -9   2 2775.91 412.456   5
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   4   9   2 2684.42 420.451   6
   4  -9   3 2006.25 366.056   2
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   4   9   3 2146.68 375.902   6
   4  -9   4 1123.87 293.906   5
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   4   9   4 1243.76 292.550   6
   4  -9   4 1056.23 266.386   2
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   4   9   5 219.405 128.311   6
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   4  -9   5 152.245 113.135   2
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   4  -9   6-59.0320 125.493   2
   4   9   6-8.20719 117.645   6
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   4   9   7 73.5252 116.173   6
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   4  -9   8 109.673 174.889   2
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   4  -9   9 200.219 143.680   2
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   4  -9  10 641.404 301.050   2
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   4  10  -9 44.1115 123.967   7
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   4  10  -7 160.424 159.635   7
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   4  10  -6 1188.55 352.661   7
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   4  10  -4 472.314 185.810   7
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   4  10  -3 899.394 251.017   7
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   4  10  -2 1247.90 271.345   7
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   4 -10  -1 1432.54 300.538   5
   4  10  -1 1908.90 328.718   7
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   4 -10   0 384.883 162.250   5
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   4  10   0 707.455 260.629   6
   4 -10   1 1217.44 276.525   5
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   4 -10   2 2961.49 477.771   5
   4  10   2 2485.49 401.521   6
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   4 -10   3 379.980 159.976   2
   4 -10   3 371.879 170.669   5
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   4 -10   4 455.895 211.492   2
   4 -10   4 850.126 263.994   5
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   4  10   4 453.600 183.246   6
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   4 -10   5 380.380 194.178   2
   4  10   5 248.998 123.323   6
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   4 -10   6 186.519 133.627   2
   4  10   6-107.098 135.688   6
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   4 -10   7-9.59789 117.875   2
   4  10   7 94.1573 84.7908   6
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   4 -10   8 141.270 100.012   2
   4  10   8 20.1355 79.3824   6
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   4 -10   9 814.343 317.867   2
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   4  11  -9-122.841 94.3463   7
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   4  11  -8 177.521 179.780   7
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   4  11  -7 208.211 135.049   7
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   4  11  -6 469.221 242.220   7
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  -4 -11   5 486.491 219.975   5
  -4 -11   5-132.684 95.7120   1
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   4  11  -5 436.174 193.010   7
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  -4 -11   3-25.0137 73.7450   5
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   4  11  -3-108.429 54.7385   7
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   4  11  -2 606.433 209.620   7
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   4 -11  -1 747.105 224.867   5
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   4  11  -1 666.821 195.111   7
   4 -11   0 224.052 170.902   5
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   4  11   0 289.503 119.345   7
   4  11   0 403.132 247.709   6
   4 -11   1 584.165 191.086   5
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   4  11   1 1004.78 312.435   6
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   4 -11   2 1324.22 331.327   5
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   4  11   2 1011.30 304.360   6
   4 -11   3 222.189 167.065   2
   4 -11   3 98.3395 110.085   5
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   4  11   3 228.151 175.337   6
   4 -11   4 41.1117 79.5766   2
   4 -11   4 21.0877 105.724   5
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   4  11   4 98.3265 93.5291   6
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  -4 -11  -5 74.3598 129.898   1
   4 -11   5 161.988 180.668   5
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   4  11   5 230.610 116.259   6
   4 -11   5 515.529 226.264   2
   4 -11   6 98.3178 187.711   5
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   4 -11   6 200.051 157.470   2
   4  11   6 115.417 77.2383   6
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   4 -11   7 252.193 187.287   2
   4  11   7 50.4680 107.529   6
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   4 -11   8 334.503 221.110   2
   4  11   8-7.72989 119.756   6
   4 -11   9 234.700 194.026   2
   4  11   9-37.5884 100.766   6
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   4  12  -8 98.9572 155.642   7
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   4  12  -7 79.7105 93.8699   7
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   4  12  -6 15.5325 124.195   7
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   4  12  -5 260.235 155.694   7
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   4  12  -4 44.7732 69.8233   7
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   5  -2   3 55.6119 96.9383   2
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   5   2   5 2182.33 325.801   2
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   5  -2   5 2521.39 388.292   2
   5   2   6 869.262 226.534   2
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   5  -2   6 1164.17 306.398   2
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   5  -2   7 1130.77 299.669   2
   5   2   7 606.362 178.134   2
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   5  -2   8-190.829 144.886   2
   5   2   8-10.4116 86.0919   2
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   5   6   4 437.404 171.977   6
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   5   7  -6 45.0819 110.834   7
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   5   7  -4 804.007 237.403   7
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   5   7  -3 2006.21 376.381   7
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   5   7  -2 5784.66 593.041   7
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   5  -7  -1 603.120 153.876   5
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   5   7   1 3358.07 384.891   7
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   5   8  -6 749.537 271.231   7
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   5   8   4 473.524 181.743   6
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   5   8   6 331.632 161.403   6
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   5   8   7-64.7661 84.9606   6
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   5   9  -8 338.104 229.113   7
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   5   9  -7 1146.84 332.483   7
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   5   9  -6 1704.76 407.559   7
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   5   9  -5 3574.44 568.474   7
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   5   9  -4 148.972 71.8023   7
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   5 -10   5 409.206 214.393   2
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   5 -10   6 21.1530 128.789   2
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   5 -10   9 81.6560 98.4616   2
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   5 -11   3 617.950 232.985   5
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   5 -11   6 230.516 152.838   2
   5 -11   6 132.109 194.810   5
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   5 -11   7 162.202 217.756   5
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   5 -11   7 248.131 200.190   2
   5 -11   8-119.597 174.363   2
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   5  12  -7 200.593 190.582   7
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   5  12  -6 385.243 256.551   7
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   5  12  -5 10.9761 122.962   7
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   5  12  -4-41.1708 124.425   7
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   5 -12   2-30.1960 97.3215   5
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   5 -12   3 145.605 180.720   5
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   5 -12   4 73.2681 118.590   5
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   5 -12   5-81.3868 128.054   2
   5 -12   5-98.0691 154.997   5
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   5 -12   6 36.8703 73.0593   2
   5 -12   6-224.756 187.723   5
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   5  12   6 148.649 144.007   6
   5 -12   7 203.414 145.432   2
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   5  12   8-27.0782 149.965   6
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   5  13  -6-18.9941 93.5432   7
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   5  13  -5-253.027 193.864   7
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   5  13  -4 318.842 199.163   7
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   5  13  -3-20.4832 99.8628   7
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   5 -13   0 123.324 128.438   5
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   5 -13   1 210.317 152.986   5
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   5 -13   2 140.529 169.137   5
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   5  13   2-25.7288 109.238   6
   5 -13   3-215.121 192.037   5
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   5  13   3 117.956 154.862   6
   5 -13   4-8.69583 87.8256   5
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   5  13   4 167.508 152.697   6
   5 -13   5-3.87121 93.5642   2
   5 -13   5 105.466 129.089   5
   5  13   5 54.1461 95.5599   6
   5 -13   6 126.689 139.866   2
   5 -13   6 129.955 200.429   5
   5  13   6 43.7986 143.875   6
   5 -13   7 175.806 167.761   2
   5  14  -5-53.9726 157.261   7
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   5  14  -4 21.6168 77.2670   7
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   5 -14   0 76.0855 138.314   5
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   5 -14   1 164.510 80.8951   5
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   6  -4  -7 337.280 181.797   7
   6   4  -7 826.132 296.335   7
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   6 -10   6 166.443 107.659   2
   6 -10   6 58.8840 128.442   5
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   7  -3   8 150.962 113.466   2
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   7  -3   9 237.717 185.692   2
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   7  -4  -9 123.986 166.819   7
   7   4  -9-106.989 210.239   7
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   7  12  -3 232.537 185.985   7
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   8   2  -8-82.9161 72.1226   7
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   8   2  -7 124.932 92.9702   7
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   8   2  -4 1722.46 404.680   7
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   8   5  -8 106.115 98.8489   7
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   8   5  -7-88.8979 169.171   7
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   8   5  -6 34.4324 208.151   7
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   8   5  -5-65.7641 201.355   7
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   8   5  -3 129.634 115.333   7
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   8   6  -7 723.652 296.705   7
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   8   6  -6 627.031 300.470   7
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   8   6  -5 116.572 98.6533   7
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   8   6  -4 92.5485 160.534   7
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   8   6  -3 182.917 190.982   7
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   8   6  -2 225.303 186.592   7
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   8   6  -1 8.45791 76.6170   7
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   8   6   0 170.970 144.195   7
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   8   6   1 3.93392 121.917   7
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   8   6   2 47.6878 113.973   7
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   9   5  -6 4.64437 121.116   7
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   9   5  -5-230.681 231.369   7
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   9   5  -4 246.469 187.049   7
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   9   5  -2-205.491 166.476   7
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   9   5  -1 190.202 115.417   7
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  -9  -6   6-81.6990 163.176   1
  -9  -6   6-218.305 215.882   2
  -9   6   6 140.069 273.414   3
  -9  -6   5-141.978 176.578   2
  -9   6   5-28.1469 146.100   3
   9   6  -5 173.462 156.981   7
  -9  -6   5-27.6607 155.172   1
  -9  -6   4 75.0754 127.777   2
  -9   6   4 327.717 281.980   3
  -9   6   4-96.1765 132.959   1
   9   6  -4 236.078 197.920   7
  -9  -6   4 231.775 189.608   1
  -9  -6   3 82.1534 134.431   2
  -9   6   3-315.485 257.595   3
  -9   6   3-43.0444 93.0401   1
  -9  -6   3-53.6642 148.981   1
   9   6  -3 119.845 101.439   7
  -9   6   2-32.0322 130.445   3
  -9   6   2 247.067 223.391   1
  -9  -6   2-32.0641 171.883   1
   9   6  -2 230.600 182.284   7
  -9  -6   1-4.92849 166.624   1
  -9   6   1-159.790 171.462   1
  -9   6   1-16.7203 190.138   3
   9   6  -1 376.189 228.416   7
  -9  -6   0 442.238 256.213   1
  -9   6   0 267.741 249.467   1
  -9   6   0 312.426 185.009   3
   9   6   0 47.9880 106.052   7
  -9  -6  -1 430.114 211.195   1
  -9   6  -1 151.560 162.361   1
  -9   6  -1 325.419 262.086   3
   9   6   1 440.966 204.135   7
  -9  -6  -2 255.567 255.217   1
  -9   6  -2-135.099 115.025   1
  -9   6  -2 188.856 149.093   3
  -9  -6  -3 281.864 171.709   1
  -9   6  -3 278.993 326.152   1
  -9   6  -3 23.2179 175.216   3
  -9  -6  -4 40.6230 119.919   1
  -9   6  -4-49.2077 134.676   3
  -9   6  -4-93.7416 237.772   1
  -9  -6  -5-127.682 147.783   1
  -9   6  -5-215.334 215.146   3
  -9   6  -5 36.6362 155.385   1
  -9  -6  -6 4.48092 96.0325   1
  -9  -7   6-240.287 195.940   1
  -9  -7   6 588.810 294.952   2
  -9  -7   5-54.7869 132.348   1
  -9  -7   5 80.7989 119.283   2
  -9   7   4 262.591 209.287   3
  -9  -7   4-12.1199 91.0422   1
  -9   7   3 345.420 228.149   1
  -9   7   3 616.277 375.182   3
   9   7  -3 46.0875 127.914   7
  -9  -7   3-252.721 169.325   1
  -9   7   2 14.9194 115.262   1
  -9   7   2-207.881 228.487   3
  -9  -7   2 29.4990 125.244   1
   9   7  -2 227.427 155.449   7
  -9   7   1-365.463 241.931   1
  -9   7   1-74.9059 150.917   3
  -9  -7   1-42.3468 176.369   1
   9   7  -1 31.0724 112.684   7
  -9  -7   0 474.285 228.019   1
   9   7   0 123.456 89.3459   7
  -9   7  -1 251.664 111.508   1
  -9   7  -1 538.225 253.463   3
  -9  -7  -1-116.992 136.514   1
  -9   7  -2 410.383 282.730   1
  -9   7  -2 158.547 117.724   3
  -9  -7  -2 392.070 271.797   1
  -9   7  -3 36.7582 155.928   1
  -9   7  -3 280.479 255.354   3
  -9  -7  -3-160.988 136.122   1
  -9   7  -4 228.845 250.169   1
  -9   7  -4 148.321 206.611   3
  -9  -7  -4-283.906 247.174   1
  -9  -7  -5-154.030 189.875   1
  -9  -8   4 63.2732 109.400   1
   9   8  -4 222.812 195.728   7
  -9   8   3 71.9021 207.238   1
  -9   8   3 139.512 174.959   3
   9   8  -3-50.1872 121.570   7
  -9  -8   3 111.381 163.300   1
  -9   8   2 31.9802 118.761   1
  -9   8   2 145.341 191.996   3
   9   8  -2 46.4670 111.022   7
  -9  -8   2 169.376 265.900   1
  -9   8   1 519.579 264.134   1
  -9   8   1 165.341 215.867   3
   9   8  -1 101.912 95.7964   7
  -9  -8   1-14.1843 115.202   1
  -9   8   0 409.015 298.419   1
  -9   8   0-28.4898 202.851   3
  -9  -8   0 125.117 144.649   1
  -9   8  -1 654.550 329.541   1
  -9   8  -1 197.037 223.944   3
  -9  -8  -1 265.173 204.727   1
  -9   8  -2 247.495 252.452   1
  -9   8  -2 59.5568 123.119   3
  -9  -8  -2 63.7729 117.513   1
  -9   8  -3-95.4331 227.128   3
  -9  -8  -3 18.5177 163.610   1
  -9   9   3-145.294 203.641   1
   9   9  -3-319.885 218.198   7
  -9   9   2 101.799 192.582   1
   9   9  -2 92.4599 136.803   7
  -9   9   1 128.745 155.671   1
  -9   9   0 181.537 263.358   1
  -9  10   2-48.6942 144.853   1
 -10   0   4-13.5383 152.220   1
  10   0  -4 44.9907 127.050   7
 -10   0   3-9.31428 135.005   1
 -10   0   3 44.4045 83.5493   3
 -10   0   2-40.8524 82.3933   1
 -10   0   2 239.403 166.842   3
 -10   0   1 36.2881 85.7448   3
 -10   0   1 275.086 213.976   1
 -10   0   0 70.4924 154.728   3
 -10   0   0 380.684 230.523   1
 -10   0  -1 159.274 149.663   3
 -10   0  -1 46.9873 96.6398   1
 -10   0  -2 451.186 285.399   1
 -10   0  -3 182.861 118.895   1
 -10   0  -4 245.735 232.410   1
 -10  -1   5 156.151 129.359   1
 -10   1   4 321.982 219.855   1
 -10  -1   4 143.814 171.667   1
  10   1  -4 20.2621 125.761   7
 -10  -1   3 271.379 202.795   1
 -10   1   3-117.716 160.016   3
  10   1  -3 170.844 137.687   7
 -10   1   3 234.836 188.529   1
 -10  -1   2-124.309 107.204   1
 -10  -1   2 202.748 166.662   3
 -10   1   2 107.518 150.526   3
 -10   1   2 154.240 199.152   1
 -10  -1   1 268.806 245.287   1
 -10  -1   1 32.1512 163.407   3
 -10   1   1 73.1951 160.432   3
 -10   1   1 393.319 251.410   1
 -10  -1   0 41.4757 78.7809   1
 -10  -1   0-97.9788 218.153   3
 -10   1   0 137.669 192.277   3
 -10   1   0 194.929 169.544   1
 -10   1  -1 95.1509 170.465   3
 -10   1  -1-63.3018 125.868   1
 -10  -1  -1-188.620 180.679   1
 -10   1  -2-133.710 204.374   3
 -10   1  -2-35.2305 121.393   1
 -10  -1  -2-111.285 182.115   1
 -10   1  -3 255.442 208.120   1
 -10  -1  -3-181.080 148.763   1
 -10   1  -4-14.3333 106.648   1
 -10  -1  -4 35.2844 120.486   1
 -10  -2   5-124.056 135.333   1
 -10  -2   4 161.914 164.966   1
 -10   2   4 15.0992 121.957   3
  10   2  -4 12.5535 148.823   7
 -10   2   4-197.008 159.854   1
 -10  -2   3 238.172 110.109   1
 -10   2   3 104.281 201.760   3
  10   2  -3-94.4431 130.673   7
 -10   2   3-48.4326 130.331   1
 -10  -2   2-67.9538 119.642   1
 -10   2   2 166.492 227.961   3
  10   2  -2-73.2824 122.520   7
 -10   2   2 76.7742 82.5667   1
 -10  -2   1 105.191 130.669   1
 -10   2   1 189.885 181.537   3
 -10   2   1 228.236 227.127   1
 -10  -2   0 207.756 151.925   1
 -10   2   0-43.4100 145.394   3
 -10   2   0 196.343 216.533   1
 -10  -2  -1-115.614 94.6394   1
 -10   2  -1-77.4285 94.0656   3
 -10   2  -1 35.1075 120.895   1
 -10  -2  -2 154.347 154.037   1
 -10   2  -2-188.176 160.296   3
 -10   2  -2-75.9329 146.148   1
 -10  -2  -3 444.375 271.918   1
 -10   2  -3-130.883 163.571   3
 -10   2  -3 534.521 233.697   1
 -10  -2  -4 306.081 238.512   1
 -10   2  -4 372.169 188.414   1
 -10  -3   5-53.8160 119.175   1
 -10   3   5-275.610 194.560   3
 -10  -3   4 193.398 136.820   1
 -10   3   4-3.16331 99.4328   3
 -10   3   4 201.167 186.033   1
 -10  -3   3 127.297 148.648   1
 -10   3   3 141.006 100.353   3
  10   3  -3-23.2125 106.204   7
 -10   3   3-8.53706 163.408   1
 -10  -3   2 55.9736 191.457   1
 -10   3   2 24.8712 197.184   3
  10   3  -2 227.355 177.165   7
 -10   3   2 477.597 263.814   1
 -10  -3   1 9.92935 82.0882   1
 -10   3   1-210.236 201.160   3
  10   3  -1-104.274 97.4756   7
 -10   3   1 101.644 149.988   1
 -10  -3   0-205.181 174.656   1
 -10   3   0-10.5705 123.808   3
 -10   3   0 119.824 89.1549   1
 -10  -3  -1 226.454 192.214   1
 -10   3  -1 6.29016 216.711   3
 -10   3  -1 214.204 100.292   1
 -10  -3  -2-97.3923 83.5480   1
 -10   3  -2 10.2517 110.480   3
 -10   3  -2-182.945 204.161   1
 -10  -3  -3 407.674 270.962   1
 -10   3  -3 135.641 189.167   3
 -10   3  -3 183.542 183.888   1
 -10  -4   5-18.3263 109.125   1
 -10  -4   4-102.314 172.809   2
 -10  -4   4 97.3752 194.627   1
 -10   4   4 116.416 192.903   3
 -10   4   4-90.5117 156.737   1
 -10  -4   3-7.81991 116.635   1
 -10   4   3-127.425 123.083   3
  10   4  -3-21.0574 129.367   7
 -10   4   3 315.912 218.784   1
 -10  -4   2-165.256 242.210   1
 -10   4   2-168.479 164.646   3
  10   4  -2 234.854 171.830   7
 -10   4   2-201.330 200.888   1
 -10  -4   1-156.902 189.963   1
 -10   4   1 297.752 224.683   3
  10   4  -1-94.5792 148.949   7
 -10   4   1 43.5124 163.635   1
 -10  -4   0-93.7644 176.584   1
 -10   4   0-47.0597 148.813   3
 -10   4   0 44.0147 243.757   1
 -10  -4  -1 3.88741 86.6445   1
 -10   4  -1-21.9804 171.356   3
 -10   4  -1 79.0023 181.220   1
 -10  -4  -2-2.24671 183.020   1
 -10   4  -2-294.976 224.628   3
 -10   4  -2-107.941 169.460   1
 -10  -4  -3 269.944 200.853   1
 -10  -5   4-124.710 176.025   2
 -10   5   3-12.2468 161.280   3
 -10  -5   3-121.553 85.3515   1
  10   5  -3 73.8274 133.835   7
 -10   5   3 30.4448 131.506   1
 -10  -5   3 78.1884 116.059   2
 -10  -5   2 57.4981 168.970   1
 -10   5   2-170.272 222.956   3
 -10   5   2 53.0239 79.5429   1
  10   5  -2 241.757 204.950   7
 -10  -5   1-29.9590 227.185   1
 -10   5   1 182.635 129.078   3
 -10   5   1 56.8545 145.668   1
  10   5  -1 119.675 153.986   7
 -10  -5   0-90.3584 131.131   1
 -10   5   0 281.896 249.335   3
  10   5   0 109.665 161.472   7
 -10   5   0 31.0567 209.920   1
 -10  -5  -1-83.4094 92.7955   1
 -10   5  -1 148.746 205.008   3
 -10   5  -1 112.171 137.520   1
 -10   6   3-45.7033 85.1559   1
 -10   6   2 216.917 150.682   1
  10   6  -2 100.734 179.283   7
 -10   6   1 72.9023 135.017   1
  10   6  -1 90.4347 124.874   7
 -10   6   0 121.078 198.567   1
  10   6   0-11.3866 124.260   7
 -10   7   3 164.770 226.822   1
  10   7  -1-46.0000 133.074   7
  10   7   0-387.487 202.928   7
;
_shelx_res_checksum              10691
_shelx_res_file
;
TITL Gord39 in P21 #4
CELL 0.71073 7.4726 11.9772 9.6613 90 91.013 90
ZERR 2 0.0022 0.0038 0.0026 0 0.024 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H N O
UNIT 38 32 8 6
L.S. 4 0 0 511
PLAN  20
BOND
bond $h
conf
fmap 2
acta
OMIT 0 60
WGHT    0.048100
FVAR       8.23515
O1    4    0.336563    0.917969    0.429517    11.00000    0.13763    0.06903 =
         0.03899   -0.00180   -0.01168    0.01077
O2    4   -0.012821    1.047631    0.127201    11.00000    0.07436    0.07950 =
         0.12522    0.02694   -0.02081   -0.01586
O3    4    0.127526    1.208641    0.172228    11.00000    0.07493    0.06487 =
         0.08310   -0.01378   -0.01011    0.01007
N1    3    0.223472    0.703611    0.193076    11.00000    0.06174    0.06275 =
         0.05331   -0.00727   -0.00284    0.00363
N2    3    0.446950    0.746711    0.662271    11.00000    0.13643    0.08958 =
         0.04892    0.00047   -0.01327    0.04513
N3    3    0.280802    0.924487    0.201221    11.00000    0.08147    0.05714 =
         0.03739   -0.00314   -0.00725   -0.00261
AFIX  43
H3    2    0.255298    0.886490    0.127964    11.00000   -1.20000
AFIX   0
N4    3    0.301437    0.983902   -0.274079    11.00000    0.08765    0.06281 =
         0.04454   -0.01014    0.00909   -0.01636
AFIX  43
H4    2    0.286986    0.934283   -0.337641    11.00000   -1.20000
AFIX   0
C1    1    0.204002    0.591670    0.184703    11.00000    0.07441    0.07094 =
         0.07414   -0.01397   -0.00849   -0.00326
AFIX  43
H1    2    0.158713    0.561479    0.102606    11.00000   -1.20000
AFIX   0
C2    1    0.247681    0.520059    0.291285    11.00000    0.07465    0.05961 =
         0.09933    0.00244   -0.00324   -0.00032
AFIX  43
H2    2    0.234359    0.443363    0.280167    11.00000   -1.20000
AFIX   0
C3    1    0.310326    0.562575    0.412620    11.00000    0.07226    0.06673 =
         0.07378    0.01214   -0.00368    0.00970
AFIX  43
H3A   2    0.340404    0.515566    0.486030    11.00000   -1.20000
AFIX   0
C4    1    0.329109    0.678348    0.425849    11.00000    0.05574    0.06311 =
         0.05077    0.00440    0.00298    0.01146
C5    1    0.395766    0.721666    0.554762    11.00000    0.08685    0.06641 =
         0.05431    0.00763    0.00418    0.02559
C6    1    0.283463    0.745783    0.313295    11.00000    0.05080    0.06361 =
         0.04775   -0.00311    0.00323    0.00732
C7    1    0.302218    0.870779    0.320486    11.00000    0.06291    0.06394 =
         0.03623    0.00132   -0.00126    0.01104
C8    1    0.298667    1.044719    0.189382    11.00000    0.06931    0.05265 =
         0.03804   -0.00136   -0.00876   -0.00125
AFIX  13
H8    2    0.344608    1.073129    0.278251    11.00000   -1.20000
AFIX   0
C9    1    0.119127    1.098285    0.161290    11.00000    0.06139    0.06493 =
         0.04653    0.00720    0.00043   -0.00499
C10   1   -0.032290    1.270723    0.139721    11.00000    0.07906    0.08434 =
         0.11376   -0.00173   -0.00182    0.02750
AFIX 137
H10A  2   -0.078592    1.247917    0.050816    11.00000   -1.50000
H10B  2   -0.004916    1.349012    0.137707    11.00000   -1.50000
H10C  2   -0.120141    1.256721    0.208923    11.00000   -1.50000
AFIX   0
C11   1    0.433585    1.077291    0.076606    11.00000    0.06356    0.06643 =
         0.05311   -0.00002   -0.00102   -0.00217
AFIX  23
H11A  2    0.465800    1.155104    0.089453    11.00000   -1.20000
H11B  2    0.541437    1.033345    0.090555    11.00000   -1.20000
AFIX   0
C12   1    0.369388    1.061719   -0.069609    11.00000    0.06135    0.05803 =
         0.04744   -0.00393    0.00789   -0.00947
C13   1    0.367623    0.964690   -0.143502    11.00000    0.07913    0.05839 =
         0.05121   -0.00121    0.00857   -0.00899
AFIX  43
H13   2    0.405779    0.895732   -0.110009    11.00000   -1.20000
AFIX   0
C14   1    0.261749    1.095433   -0.287233    11.00000    0.05951    0.06109 =
         0.04732    0.00058    0.01297   -0.00868
C15   1    0.300228    1.147321   -0.160178    11.00000    0.05593    0.05544 =
         0.04542   -0.00225    0.01173   -0.00817
C16   1    0.276241    1.262362   -0.148442    11.00000    0.07313    0.06086 =
         0.06181   -0.00317    0.01224   -0.00707
AFIX  43
H16   2    0.301621    1.298707   -0.065326    11.00000   -1.20000
AFIX   0
C17   1    0.214562    1.321080   -0.261564    11.00000    0.08020    0.06661 =
         0.08672    0.00452    0.02077    0.00325
AFIX  43
H17   2    0.199044    1.397904   -0.254592    11.00000   -1.20000
AFIX   0
C18   1    0.174843    1.268088   -0.386259    11.00000    0.07991    0.09176 =
         0.06872    0.01805    0.01535    0.00853
AFIX  43
H18   2    0.132374    1.309928   -0.460981    11.00000   -1.20000
AFIX   0
C19   1    0.197205    1.155175   -0.400985    11.00000    0.07075    0.08783 =
         0.04557    0.00292    0.00858   -0.00675
AFIX  43
H19   2    0.170096    1.119656   -0.484348    11.00000   -1.20000
AFIX   0
HKLF 4
REM  Gord39 in P21 #4
REM R1 =  0.0505 for    2596 Fo > 4sig(Fo)  and  0.1080 for all    4832 data
REM    236 parameters refined using      1 restraints
END
WGHT      0.0481      0.0000
REM Highest difference peak  0.198,  deepest hole -0.136,  1-sigma level  0.032
Q1    1  -0.0174  1.0739  0.2367  11.00000  0.05    0.20
Q2    1  -0.1724  1.2242  0.1113  11.00000  0.05    0.12
Q3    1  -0.0208  0.4515  0.3260  11.00000  0.05    0.11
Q4    1  -0.0186  1.1571 -0.3599  11.00000  0.05    0.11
Q5    1   0.6777  1.2003  0.1234  11.00000  0.05    0.11
Q6    1  -0.0106  1.1233 -0.4144  11.00000  0.05    0.11
Q7    1   0.4685  0.5462  0.6091  11.00000  0.05    0.11
Q8    1   0.0145  1.3805 -0.2560  11.00000  0.05    0.10
Q9    1   0.5631  0.9727  0.2406  11.00000  0.05    0.10
Q10   1   0.1818  1.4450 -0.2353  11.00000  0.05    0.10
Q11   1   0.0928  1.3878 -0.2715  11.00000  0.05    0.10
Q12   1   0.3683  1.0582  0.1410  11.00000  0.05    0.10
Q13   1   0.0732  0.7046  0.4427  11.00000  0.05    0.09
Q14   1   0.0935  1.1581 -0.2825  11.00000  0.05    0.09
Q15   1   0.1424  0.7369  0.4240  11.00000  0.05    0.09
Q16   1   0.1207  1.1190 -0.1845  11.00000  0.05    0.09
Q17   1   0.4639  0.8334  0.1370  11.00000  0.05    0.09
Q18   1   0.1048  1.2197  0.2639  11.00000  0.05    0.09
Q19   1  -0.0216  0.5019  0.1912  11.00000  0.05    0.09
Q20   1   0.0061  0.9159  0.1247  11.00000  0.05    0.09
;
_shelxl_version_number           20.13
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
O O1 0.3366(4) 0.9180(2) 0.4295(2) 0.0820(8) Uani d 1
O O2 -0.0128(4) 1.0476(3) 0.1272(4) 0.0933(9) Uani d 1
O O3 0.1275(3) 1.2086(2) 0.1722(3) 0.0744(8) Uani d 1
N N1 0.2235(4) 0.7036(2) 0.1931(3) 0.0593(7) Uani d 1
N N2 0.4469(6) 0.7467(3) 0.6623(4) 0.0918(12) Uani d 1
N N3 0.2808(4) 0.9245(2) 0.2012(3) 0.0588(7) Uani d 1
H H3 0.2553 0.8865 0.1280 0.071 Uiso calc 1
N N4 0.3014(4) 0.9839(3) -0.2741(3) 0.0649(8) Uani d 1
H H4 0.2870 0.9343 -0.3376 0.078 Uiso calc 1
C C1 0.2040(5) 0.5917(3) 0.1847(4) 0.0733(11) Uani d 1
H H1 0.1587 0.5615 0.1026 0.088 Uiso calc 1
C C2 0.2477(5) 0.5201(3) 0.2913(5) 0.0779(12) Uani d 1
H H2 0.2344 0.4434 0.2802 0.094 Uiso calc 1
C C3 0.3103(5) 0.5626(4) 0.4126(4) 0.0710(10) Uani d 1
H H3A 0.3404 0.5156 0.4860 0.085 Uiso calc 1
C C4 0.3291(4) 0.6783(3) 0.4258(3) 0.0565(9) Uani d 1
C C5 0.3958(5) 0.7217(3) 0.5548(4) 0.0692(10) Uani d 1
C C6 0.2835(4) 0.7458(3) 0.3133(3) 0.0540(8) Uani d 1
C C7 0.3022(5) 0.8708(3) 0.3205(3) 0.0544(8) Uani d 1
C C8 0.2987(4) 1.0447(3) 0.1894(3) 0.0534(8) Uani d 1
H H8 0.3446 1.0731 0.2783 0.064 Uiso calc 1
C C9 0.1191(5) 1.0983(3) 0.1613(3) 0.0576(9) Uani d 1
C C10 -0.0323(6) 1.2707(4) 0.1397(6) 0.0924(15) Uani d 1
H H10A -0.0786 1.2479 0.0508 0.139 Uiso calc 1
H H10B -0.0049 1.3490 0.1377 0.139 Uiso calc 1
H H10C -0.1201 1.2567 0.2089 0.139 Uiso calc 1
C C11 0.4336(5) 1.0773(3) 0.0766(3) 0.0611(9) Uani d 1
H H11A 0.4658 1.1551 0.0895 0.073 Uiso calc 1
H H11B 0.5414 1.0333 0.0906 0.073 Uiso calc 1
C C12 0.3694(4) 1.0617(3) -0.0696(3) 0.0555(8) Uani d 1
C C13 0.3676(5) 0.9647(3) -0.1435(3) 0.0628(9) Uani d 1
H H13 0.4058 0.8957 -0.1100 0.075 Uiso calc 1
C C14 0.2617(5) 1.0954(3) -0.2872(3) 0.0558(9) Uani d 1
C C15 0.3002(4) 1.1473(3) -0.1602(3) 0.0521(8) Uani d 1
C C16 0.2762(5) 1.2624(3) -0.1484(4) 0.0651(10) Uani d 1
H H16 0.3016 1.2987 -0.0653 0.078 Uiso calc 1
C C17 0.2146(6) 1.3211(3) -0.2616(5) 0.0776(12) Uani d 1
H H17 0.1990 1.3979 -0.2546 0.093 Uiso calc 1
C C18 0.1748(5) 1.2681(4) -0.3863(5) 0.0800(12) Uani d 1
H H18 0.1324 1.3099 -0.4610 0.096 Uiso calc 1
C C19 0.1972(5) 1.1552(4) -0.4010(3) 0.0680(10) Uani d 1
H H19 0.1701 1.1197 -0.4843 0.082 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
O1 0.138(2) 0.0690(16) 0.0390(13) 0.0108(16) -0.0117(14) -0.0018(12)
O2 0.0744(18) 0.0795(19) 0.125(3) -0.0159(16) -0.0208(17) 0.0269(18)
O3 0.0749(18) 0.0649(16) 0.0831(18) 0.0101(13) -0.0101(13) -0.0138(13)
N1 0.0617(18) 0.0628(18) 0.0533(18) 0.0036(14) -0.0028(14) -0.0073(14)
N2 0.136(3) 0.090(2) 0.0489(19) 0.045(2) -0.0133(19) 0.0005(18)
N3 0.0815(19) 0.0571(17) 0.0374(15) -0.0026(15) -0.0072(13) -0.0031(12)
N4 0.088(2) 0.0628(18) 0.0445(17) -0.0164(16) 0.0091(14) -0.0101(14)
C1 0.074(3) 0.071(3) 0.074(3) -0.003(2) -0.008(2) -0.014(2)
C2 0.075(3) 0.060(2) 0.099(4) -0.0003(19) -0.003(2) 0.002(2)
C3 0.072(2) 0.067(2) 0.074(3) 0.010(2) -0.004(2) 0.012(2)
C4 0.0557(19) 0.063(2) 0.051(2) 0.0115(15) 0.0030(15) 0.0044(16)
C5 0.087(3) 0.066(2) 0.054(2) 0.026(2) 0.0042(19) 0.0076(19)
C6 0.0508(19) 0.064(2) 0.0478(19) 0.0073(16) 0.0032(14) -0.0031(16)
C7 0.063(2) 0.064(2) 0.0362(18) 0.0110(16) -0.0013(15) 0.0013(15)
C8 0.069(2) 0.0526(19) 0.0380(16) -0.0012(16) -0.0088(14) -0.0014(15)
C9 0.061(2) 0.065(2) 0.0465(18) -0.0050(17) 0.0004(15) 0.0072(16)
C10 0.079(3) 0.084(3) 0.114(4) 0.028(2) -0.002(2) -0.002(3)
C11 0.064(2) 0.066(2) 0.0531(19) -0.0022(18) -0.0010(15) 0.0000(17)
C12 0.0613(19) 0.0580(19) 0.0474(17) -0.0095(17) 0.0079(14) -0.0039(16)
C13 0.079(2) 0.058(2) 0.051(2) -0.0090(18) 0.0086(17) -0.0012(17)
C14 0.060(2) 0.061(2) 0.0473(18) -0.0087(16) 0.0130(15) 0.0006(16)
C15 0.0559(18) 0.0554(19) 0.0454(17) -0.0082(16) 0.0117(14) -0.0022(16)
C16 0.073(2) 0.061(2) 0.062(2) -0.0071(18) 0.0122(18) -0.0032(19)
C17 0.080(3) 0.067(2) 0.087(3) 0.003(2) 0.021(2) 0.005(2)
C18 0.080(3) 0.092(3) 0.069(3) 0.009(2) 0.015(2) 0.018(2)
C19 0.071(2) 0.088(3) 0.0456(19) -0.007(2) 0.0086(16) 0.0029(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C9 O3 C10 117.4(3)
C6 N1 C1 117.5(3)
C7 N3 H3 118.7
C7 N3 C8 122.7(3)
C8 N3 H3 118.7
C13 N4 H4 125.6
C13 N4 C14 108.9(3)
C14 N4 H4 125.6
N1 C1 H1 118.3
N1 C1 C2 123.4(4)
C2 C1 H1 118.3
C1 C2 H2 120.4
C3 C2 C1 119.2(4)
C3 C2 H2 120.4
C2 C3 H3A 120.5
C2 C3 C4 119.0(4)
C4 C3 H3A 120.5
C3 C4 C5 118.1(3)
C6 C4 C3 118.7(3)
C6 C4 C5 123.1(3)
N2 C5 C4 173.8(4)
N1 C6 C4 122.2(3)
N1 C6 C7 116.5(3)
C4 C6 C7 121.3(3)
O1 C7 N3 123.1(3)
O1 C7 C6 121.3(3)
N3 C7 C6 115.6(3)
N3 C8 H8 107.9
N3 C8 C9 110.7(3)
N3 C8 C11 111.6(3)
C9 C8 H8 107.9
C9 C8 C11 110.8(3)
C11 C8 H8 107.9
O2 C9 O3 124.3(3)
O2 C9 C8 124.0(3)
O3 C9 C8 111.6(3)
O3 C10 H10A 109.5
O3 C10 H10B 109.5
O3 C10 H10C 109.5
H10A C10 H10B 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
C8 C11 H11A 108.4
C8 C11 H11B 108.4
H11A C11 H11B 107.4
C12 C11 C8 115.6(3)
C12 C11 H11A 108.4
C12 C11 H11B 108.4
C13 C12 C11 126.9(3)
C13 C12 C15 106.8(3)
C15 C12 C11 126.3(3)
N4 C13 H13 125.1
C12 C13 N4 109.9(3)
C12 C13 H13 125.1
N4 C14 C15 108.0(3)
N4 C14 C19 130.1(3)
C19 C14 C15 121.8(3)
C14 C15 C12 106.4(3)
C16 C15 C12 134.5(3)
C16 C15 C14 119.0(3)
C15 C16 H16 120.5
C17 C16 C15 118.9(4)
C17 C16 H16 120.5
C16 C17 H17 119.3
C16 C17 C18 121.3(4)
C18 C17 H17 119.3
C17 C18 H18 119.5
C19 C18 C17 121.1(4)
C19 C18 H18 119.5
C14 C19 H19 121.1
C18 C19 C14 117.8(4)
C18 C19 H19 121.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C7 1.219(4)
O2 C9 1.199(4)
O3 C9 1.327(4)
O3 C10 1.437(5)
N1 C1 1.351(5)
N1 C6 1.337(4)
N2 C5 1.141(5)
N3 H3 0.8600
N3 C7 1.327(4)
N3 C8 1.451(4)
N4 H4 0.8600
N4 C13 1.366(4)
N4 C14 1.374(5)
C1 H1 0.9300
C1 C2 1.375(6)
C2 H2 0.9300
C2 C3 1.354(6)
C3 H3A 0.9300
C3 C4 1.399(6)
C4 C5 1.431(5)
C4 C6 1.392(5)
C6 C7 1.505(5)
C8 H8 0.9800
C8 C9 1.507(5)
C8 C11 1.547(4)
C10 H10A 0.9600
C10 H10B 0.9600
C10 H10C 0.9600
C11 H11A 0.9700
C11 H11B 0.9700
C11 C12 1.495(5)
C12 C13 1.364(5)
C12 C15 1.438(5)
C13 H13 0.9300
C14 C15 1.401(4)
C14 C19 1.391(5)
C15 C16 1.394(5)
C16 H16 0.9300
C16 C17 1.372(6)
C17 H17 0.9300
C17 C18 1.389(6)
C18 H18 0.9300
C18 C19 1.370(6)
C19 H19 0.9300
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
N4 H4 O1 1_554 0.86 2.29 2.987(3) 137.6 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
N1 C1 C2 C3 1.4(6)
N1 C6 C7 O1 171.7(3)
N1 C6 C7 N3 -8.9(4)
N3 C8 C9 O2 -13.3(5)
N3 C8 C9 O3 169.9(3)
N3 C8 C11 C12 73.6(4)
N4 C14 C15 C12 1.3(3)
N4 C14 C15 C16 178.0(3)
N4 C14 C19 C18 -177.9(3)
C1 N1 C6 C4 1.5(5)
C1 N1 C6 C7 -179.4(3)
C1 C2 C3 C4 -0.1(6)
C2 C3 C4 C5 -179.9(3)
C2 C3 C4 C6 -0.3(5)
C3 C4 C6 N1 -0.4(5)
C3 C4 C6 C7 -179.4(3)
C4 C6 C7 O1 -9.2(5)
C4 C6 C7 N3 170.1(3)
C5 C4 C6 N1 179.2(3)
C5 C4 C6 C7 0.1(5)
C6 N1 C1 C2 -2.0(6)
C7 N3 C8 C9 -109.7(4)
C7 N3 C8 C11 126.5(3)
C8 N3 C7 O1 0.8(6)
C8 N3 C7 C6 -178.5(3)
C8 C11 C12 C13 -81.6(4)
C8 C11 C12 C15 99.6(4)
C9 C8 C11 C12 -50.2(4)
C10 O3 C9 O2 -0.6(6)
C10 O3 C9 C8 176.3(3)
C11 C8 C9 O2 111.1(4)
C11 C8 C9 O3 -65.8(4)
C11 C12 C13 N4 -179.2(3)
C11 C12 C15 C14 178.4(3)
C11 C12 C15 C16 2.4(6)
C12 C15 C16 C17 176.0(3)
C13 N4 C14 C15 -1.4(4)
C13 N4 C14 C19 177.7(3)
C13 C12 C15 C14 -0.7(3)
C13 C12 C15 C16 -176.6(4)
C14 N4 C13 C12 1.0(4)
C14 C15 C16 C17 0.4(5)
C15 C12 C13 N4 -0.2(4)
C15 C14 C19 C18 1.2(5)
C15 C16 C17 C18 0.4(6)
C16 C17 C18 C19 -0.5(6)
C17 C18 C19 C14 -0.3(5)
C19 C14 C15 C12 -178.0(3)
C19 C14 C15 C16 -1.2(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 134845161