#------------------------------------------------------------------------------
#$Date: 2025-04-09 04:18:05 +0200 (Wed, 09 Apr 2025) $
#$Revision: 299237 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023470.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_2023470
loop_
_publ_author_name
'Mohan Kumar, Thaluru M.'
'Sowbhagya, Chaluvarangaiah'
'Yathirajan, Hemmige S.'
'Parkin, Sean'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of the fungicide
 metconazole
;
_journal_coeditor_code           VM2312
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902500310X
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C17 H22 Cl N3 O'
_chemical_formula_moiety         'C17 H22 Cl N3 O'
_chemical_formula_sum            'C17 H22 Cl N3 O'
_chemical_formula_weight         319.82
_chemical_name_systematic
5-[(4-Chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2019/3 and CIFFIX'
_cell_angle_alpha                90
_cell_angle_beta                 110.4830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.1989(6)
_cell_length_b                   9.5096(3)
_cell_length_c                   17.6330(5)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.84
_cell_volume                     3329.95(17)
_computing_cell_refinement
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_data_collection
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_data_reduction
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_molecular_graphics
;
<i>XP in SHELXTL</i> (Sheldrick, 2008) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
<i>SHELX</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2019</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60403
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.051
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       slab
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.237
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+2.5387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                6719
_reflns_number_total             7671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2312.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023470
_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   0.950
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_file
;
   2   0   0 306.947 14.0002   2
   3   0   0 0.34742 0.50442   6
   3   0   0 0.18289 0.39490   3
   3   0   0 0.40875 0.41718   4
  -3   0   0 0.03903 0.37512   3
  -3   0   0 -0.3432 0.32466   4
  -3   0   0 0.32587 0.45473   5
  -3   0   0 -0.2530 0.44222   6
   3   0   0 0.51394 0.39985   5
   4   0   0 82.7377 3.65568   5
  -4   0   0 89.4449 3.42617   3
  -4   0   0 79.8850 3.44624   4
   4   0   0 94.1795 3.56571   3
  -4   0   0 84.8402 3.68070   5
  -4   0   0 75.8458 3.84886   6
   4   0   0 83.3773 3.92687   6
   4   0   0 77.2853 3.39334   4
   5   0   0 1.04201 0.62463   4
   5   0   0 0.14617 0.52992   3
  -5   0   0 0.17122 0.59232   4
  -5   0   0 -0.1423 0.45888   3
  -5   0   0 -0.1288 0.70423   6
  -5   0   0 0.26710 0.63829   5
   5   0   0 0.27003 0.58523   5
   5   0   0 1.16437 0.83061   6
   6   0   0 973.247 45.0941   2
  -6   0   0 992.110 44.2573   2
   6   0   0 1022.70 42.3920   1
  -6   0   0 1053.41 41.5690   1
  -7   0   0 0.64665 0.74417   4
   7   0   0 0.82228 0.68390   4
  -7   0   0 -0.0194 0.64769   3
   7   0   0 1.16246 0.80795   3
   7   0   0 -0.3747 0.89549   6
  -7   0   0 0.30701 0.88364   6
  -7   0   0 -0.9981 0.58992   5
   7   0   0 0.77594 0.83456   5
   8   0   0 158.888 7.18062   5
   8   0   0 168.621 6.77344   4
  -8   0   0 166.066 6.93054   4
  -8   0   0 185.219 7.69474   5
   8   0   0 158.351 7.63635   6
  -8   0   0 171.155 6.92186   3
  -8   0   0 177.418 8.03051   6
   8   0   0 166.747 7.20042   3
  -9   0   0 0.45840 1.27691   6
   9   0   0 -0.5828 0.63682   4
   9   0   0 -0.9721 0.89364   6
   9   0   0 0.83996 1.05443   3
  -9   0   0 -0.8231 0.64567   3
  -9   0   0 -1.5420 0.59049   4
  -9   0   0 -0.3684 0.72985   5
   9   0   0 -0.9887 0.69695   5
 -10   0   0 249.869 11.2247   6
 -10   0   0 264.555 10.8418   5
  10   0   0 259.787 10.4120   3
 -10   0   0 234.888 9.74451   4
  10   0   0 257.687 10.4317   5
  10   0   0 241.605 9.62688   4
 -10   0   0 240.215 9.71141   3
  10   0   0 253.498 11.0403   6
 -11   0   0 0.67794 1.27015   5
 -11   0   0 -2.0070 1.07912   6
  11   0   0 0.94639 0.94221   4
  11   0   0 -1.4216 0.98112   3
 -11   0   0 -0.6131 0.87299   3
 -11   0   0 0.45745 1.06355   4
  11   0   0 -0.3965 0.97672   5
  11   0   0 -1.2760 1.05617   6
  12   0   0 248.221 11.2497   5
 -12   0   0 260.938 10.7908   4
  12   0   0 281.173 11.5372   3
  12   0   0 272.650 10.4852   4
  12   0   0 238.909 13.0236   6
 -12   0   0 275.461 11.9202   5
 -12   0   0 267.691 10.7812   3
  13   0   0 -1.4097 1.33075   3
  13   0   0 0.58526 1.31107   5
 -13   0   0 0.57180 1.58911   5
 -13   0   0 -0.4906 1.11862   3
 -13   0   0 0.32186 1.18506   4
  13   0   0 -0.6983 1.51011   6
  13   0   0 -1.2826 0.81283   4
 -14   0   0 540.253 19.1216   4
  14   0   0 521.813 18.8180   4
  14   0   0 530.849 20.1618   3
 -14   0   0 525.436 20.8887   5
  14   0   0 522.560 20.2251   5
 -14   0   0 505.643 19.1663   3
 -15   0   0 -0.4000 1.79599   5
  15   0   0 3.90989 2.18213   3
 -15   0   0 1.05039 1.55622   3
  15   0   0 1.70795 1.38236   4
  15   0   0 0.34604 1.49065   5
  16   0   0 12.0818 3.09722   5
  16   0   0 11.5063 2.35216   4
 -16   0   0 11.9689 3.19407   5
 -16   0   0 15.1332 2.75700   4
  16   0   0 13.9820 3.29002   3
 -16   0   0 12.2242 2.66962   3
  17   0   0 2.30606 2.43171   3
 -17   0   0 -0.2552 2.09055   3
  17   0   0 0.64546 1.71096   5
 -17   0   0 -0.0068 1.32551   4
  17   0   0 2.49316 1.44944   4
 -17   0   0 0.15276 2.05769   5
  18   0   0 28.0805 3.46629   4
  18   0   0 18.8617 4.11774   3
 -18   0   0 20.3269 3.26332   4
  18   0   0 18.8402 4.07649   5
 -18   0   0 20.6439 4.35597   5
 -19   0   0 1.49665 2.66074   5
  19   0   0 0.31269 1.52109   4
 -19   0   0 -0.3858 1.39903   4
  19   0   0 -2.2837 1.89492   3
 -20   0   0 20.2748 3.21666   4
  20   0   0 19.9228 4.19224   4
  20   0   0 14.3735 4.17252   3
 -20   0   0 18.5882 4.35147   5
 -21   0   0 -0.0127 2.34422   5
  21   0   0 -3.7490 2.06333   3
   0  -1   0 0.10452 0.24706   5
   0  -1   0 0.09675 0.23680   4
   0   1   0 -0.1324 0.22534   4
   0   1   0 0.31485 0.24608   3
   0   1   0 0.12151 0.31155   3
   0   1   0 0.09257 0.26444   5
   1  -1   0 208.385 7.15616   4
   2  -1   0 128.806 4.97798   4
  -2  -1   0 133.266 4.64707   3
   2  -1   0 126.075 4.96162   5
   2  -1   0 129.247 4.96863   6
  -2  -1   0 133.359 4.60044   6
   2  -1   0 127.773 4.82092   3
   2   1   0 132.850 4.73584   5
  -2   1   0 133.361 4.96297   5
   2   1   0 133.597 4.68385   3
  -2   1   0 127.605 4.98829   4
   2   1   0 132.361 4.44708   6
  -2   1   0 130.178 4.79995   3
   3  -1   0 386.827 21.3165   2
   3  -1   0 418.077 19.7742   1
   3   1   0 421.202 17.7752   1
   3   1   0 419.524 19.5657   2
  -3   1   0 403.642 19.3897   1
   4  -1   0 7387.54 236.252   2
  -4   1   0 7298.38 235.113   2
   4   1   0 7256.75 234.143   2
  -5  -1   0 108.429 4.54546   5
   5  -1   0 102.422 4.75826   5
   5  -1   0 102.256 4.99453   6
  -5  -1   0 103.614 3.82272   4
  -5  -1   0 107.357 4.32045   3
   5  -1   0 118.226 4.78066   3
  -5  -1   0 95.7735 4.69067   6
   5   1   0 108.471 4.41558   3
   5   1   0 95.6512 4.59842   6
  -5   1   0 104.901 4.87168   5
  -5   1   0 95.8307 5.00023   6
  -5   1   0 105.055 4.79934   4
   5   1   0 107.496 4.48694   5
  -5   1   0 109.730 4.53328   3
   5   1   0 107.325 3.72132   4
   6  -1   0 862.535 28.1704   4
  -7  -1   0 699.815 23.2333   3
   7  -1   0 705.764 23.8211   5
   7  -1   0 714.451 23.6279   4
  -7  -1   0 722.484 24.0058   6
  -7  -1   0 700.655 22.5641   4
   7  -1   0 702.648 24.2844   6
  -7   1   0 703.383 23.7181   4
  -7   1   0 709.828 24.4932   6
   8  -1   0 660.246 23.3730   6
   8  -1   0 654.360 22.7994   5
   8  -1   0 674.427 22.5083   3
  -8  -1   0 671.912 22.7788   5
  -8  -1   0 661.062 22.5451   3
  -8  -1   0 663.394 21.6402   4
  -8  -1   0 663.715 23.2077   6
  -8   1   0 683.794 22.5175   4
  -8   1   0 642.595 22.2063   3
  -8   1   0 674.761 23.1135   5
   8   1   0 669.132 21.3966   4
   8   1   0 651.097 22.9414   6
  -9  -1   0 142.913 6.80641   5
   9  -1   0 143.180 6.87356   5
  -9  -1   0 136.362 7.14442   6
  -9  -1   0 145.623 6.25210   3
   9  -1   0 133.384 6.54687   4
   9  -1   0 153.559 6.99003   3
  -9  -1   0 144.292 5.83200   4
   9  -1   0 141.897 7.34648   6
   9   1   0 146.842 5.59469   4
  -9   1   0 138.673 6.38851   3
   9   1   0 142.769 6.97615   6
   9   1   0 153.289 6.65936   3
  -9   1   0 151.473 7.22040   5
  -9   1   0 137.282 6.74840   4
   9   1   0 136.473 6.57212   5
 -10  -1   0 6.06136 1.73711   5
  10  -1   0 7.37433 1.86653   5
  10  -1   0 5.94782 1.80434   3
  10  -1   0 7.94080 1.86071   4
 -10  -1   0 4.50301 1.24695   4
 -10  -1   0 2.96965 1.63955   6
  10  -1   0 7.49378 2.10095   6
 -10  -1   0 7.65873 1.61058   3
 -10   1   0 6.03792 1.58204   3
 -10   1   0 6.15474 1.80730   5
  10   1   0 4.81228 1.10588   4
  10   1   0 6.09842 1.88185   6
  10   1   0 5.30440 1.78631   3
 -10   1   0 3.24164 1.54210   4
  11  -1   0 9.49811 2.54627   6
  11  -1   0 11.1933 2.16686   4
  11  -1   0 10.4589 2.32837   5
  11  -1   0 6.93571 1.99827   3
 -11  -1   0 9.65579 2.27145   5
 -11  -1   0 11.0913 2.68392   6
 -11  -1   0 9.55994 1.67915   4
 -11  -1   0 11.8190 2.01568   3
 -11   1   0 11.9233 2.08346   3
  11   1   0 8.97114 2.14490   3
 -11   1   0 10.2748 2.17968   4
  11   1   0 17.9220 2.75426   5
 -11   1   0 14.1820 2.89392   5
  11   1   0 11.4224 2.47728   6
  11   1   0 10.8510 1.54263   4
 -12  -1   0 14.3051 2.73388   5
  12  -1   0 18.0881 2.96331   5
  12  -1   0 19.1622 2.82509   4
 -12  -1   0 11.6320 2.91295   6
  12  -1   0 15.6103 3.25500   6
 -12  -1   0 21.1968 2.50238   4
  12  -1   0 18.3432 3.25608   3
 -12  -1   0 15.4395 2.45916   3
  12   1   0 20.3466 2.18622   4
  12   1   0 15.0939 2.59734   5
 -12   1   0 16.8978 2.61215   3
  12   1   0 20.5935 3.12551   3
 -12   1   0 22.3545 3.53651   5
 -12   1   0 22.5300 3.20345   4
  12   1   0 16.0333 3.04754   6
 -13  -1   0 1.16018 1.56872   5
  13  -1   0 0.86052 1.38785   4
 -13  -1   0 0.84985 1.27157   3
  13  -1   0 3.10120 1.71864   5
  13  -1   0 4.05283 2.07895   3
 -13  -1   0 3.06608 1.30346   4
  13  -1   0 0.53367 1.56996   6
  13   1   0 1.90341 1.62506   3
 -13   1   0 2.78050 2.07135   5
  13   1   0 3.82229 1.96722   6
 -13   1   0 -0.9422 1.12730   3
  13   1   0 2.59598 1.53737   5
 -13   1   0 1.82414 1.60509   4
 -14  -1   0 26.4482 2.93609   4
  14  -1   0 24.2584 4.12728   3
 -14  -1   0 26.2393 3.39577   3
  14  -1   0 22.9679 3.72377   5
  14  -1   0 29.1356 3.68408   4
 -14   1   0 24.8220 4.21527   5
  14   1   0 17.8032 3.38793   5
 -14   1   0 26.9393 3.68500   4
  14   1   0 24.1871 4.01747   6
 -14   1   0 23.5023 3.46985   3
  14   1   0 24.0496 2.59020   4
  14   1   0 21.3769 3.69005   3
 -15  -1   0 86.5941 6.54296   5
 -15  -1   0 90.7656 4.95402   4
  15  -1   0 80.7248 6.35485   3
  15  -1   0 88.0470 5.60182   4
 -15  -1   0 80.4348 9.22673   3
  15  -1   0 81.8972 6.24797   5
  15   1   0 81.3603 4.51696   4
 -15   1   0 77.6941 5.38634   3
 -15   1   0 82.3151 5.80746   4
 -15   1   0 103.326 7.15450   5
  15   1   0 86.7446 6.12751   5
  15   1   0 87.9944 6.32741   3
 -16  -1   0 15.3637 3.53812   5
 -16  -1   0 13.5317 2.35680   4
  16  -1   0 17.5771 3.79932   3
 -16  -1   0 16.5271 2.93700   3
  16  -1   0 14.9266 2.89269   4
  16   1   0 15.4958 2.22307   4
 -16   1   0 10.5813 3.37842   5
  16   1   0 13.7566 3.34354   3
 -16   1   0 15.1761 3.18989   3
 -16   1   0 9.36720 2.64363   4
  16   1   0 16.6231 3.49652   5
  17  -1   0 13.0479 2.88557   4
  17  -1   0 14.4093 3.60058   5
 -17  -1   0 9.75592 2.60908   3
 -17  -1   0 11.9585 2.29819   4
  17  -1   0 10.5968 3.46331   3
 -17  -1   0 9.33803 2.98519   5
  17   1   0 10.7272 1.98841   4
  17   1   0 14.1486 3.40513   5
 -17   1   0 8.69950 2.70007   4
  17   1   0 11.0491 3.69792   3
 -17   1   0 9.53833 3.43033   5
  18  -1   0 96.5409 6.25381   4
 -18  -1   0 104.228 7.81118   5
 -18  -1   0 97.7564 5.44974   4
  18  -1   0 90.0978 7.61187   3
  18  -1   0 82.0578 7.69664   5
 -18   1   0 84.9570 6.35379   4
  18   1   0 93.9249 5.09034   4
  18   1   0 97.4686 7.51488   3
 -18   1   0 102.476 8.09626   5
  18   1   0 95.2702 7.06084   5
 -19  -1   0 24.7464 5.05264   5
  19  -1   0 22.4950 4.04137   4
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   6   4 -18 39.4569 3.13190   3
   6   4 -18 40.2695 2.84010   5
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   5   4 -18 265.455 10.6245   5
   5   4 -18 274.491 12.8919   4
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  10   2 -19 39.7722 2.37574   3
   9  -2 -19 14.1626 2.42618   5
   9  -2 -19 13.8150 2.64811   3
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   9   2 -19 13.3511 1.72428   3
   9   2 -19 7.18788 2.28406   6
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   8   2 -19 31.4821 2.48339   3
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   7   2 -19 30.0997 2.68882   3
   7   2 -19 34.5811 4.29589   6
   7   2 -19 37.2606 4.78295   4
   7   2 -19 31.4842 2.38541   5
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   6   2 -19 8.07389 2.59544   4
   6   2 -19 6.49373 1.65344   3
   6   2 -19 8.22631 2.65544   6
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   5   2 -19 72.6979 4.61134   3
   5   2 -19 82.4121 4.72462   5
   5   2 -19 76.0252 6.15830   4
   5   2 -19 76.6125 5.81569   6
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   2  -2 -19 73.7829 6.35602   6
   2  -2 -19 70.7565 5.55223   5
   2   2 -19 76.0675 6.03513   6
   2   2 -19 83.5444 5.35211   3
   2   2 -19 88.3078 6.66893   4
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   2   2  19 16.5089 3.29887   3
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   3  -2  19 4.39254 2.22057   3
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   3   2  19 4.18746 2.45704   3
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   4  -2  19 216.549 10.5574   3
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  -4   2 -19 221.576 12.4971   4
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   4   2  19 231.955 11.1801   3
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   9  -3 -19 0.71352 1.48621   3
   9   3 -19 -2.3166 1.01879   6
   9   3 -19 0.61493 1.58258   4
   9   3 -19 0.17514 0.82369   3
   8  -3 -19 9.43375 2.44748   3
   8  -3 -19 9.89097 2.18121   5
   8   3 -19 8.48923 2.39974   6
   8   3 -19 11.7926 1.80609   3
   8   3 -19 7.94539 2.71354   4
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   7  -3 -19 5.61976 1.99809   5
   7   3 -19 10.8012 2.63231   6
   7   3 -19 9.46648 1.79533   3
   7   3 -19 9.13303 1.37172   5
   7   3 -19 5.93807 2.30527   4
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   6   3 -19 158.256 6.92026   5
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   6   3 -19 156.479 9.30847   4
   6   3 -19 146.919 7.05214   3
   6   3 -19 159.663 8.60237   6
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   5   3 -19 33.1697 3.56064   3
   5   3 -19 29.8428 3.36868   5
   5   3 -19 35.4500 4.39168   6
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   4   3 -19 -2.1158 1.93731   4
   4   3 -19 4.36618 1.69723   5
   4   3 -19 2.38183 1.62136   3
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   3   3 -19 26.4387 4.01916   6
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   3   3 -19 23.5889 3.42785   5
   3   3 -19 25.9979 4.48884   4
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   2   3 -19 56.1505 6.06874   6
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   2   3 -19 43.6081 4.27573   5
   2   3 -19 43.5258 4.18393   3
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   3   3  19 16.6824 3.59214   3
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   9   4 -19 -1.1709 1.52068   4
   9   4 -19 1.20078 1.32926   3
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   8  -4 -19 84.2196 6.62096   6
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   8   4 -19 81.4195 5.66269   6
   8   4 -19 82.1244 4.48943   3
   8   4 -19 83.6646 6.50579   4
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   7   4 -19 84.3426 5.69996   6
   7   4 -19 84.7695 6.69908   4
   7   4 -19 89.2414 4.76285   3
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   6   4 -19 0.21276 2.16813   4
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   4   4  19 128.508 8.23900   3
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   5   4  19 1.38682 2.54334   3
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  -6  -4 -19 1.40477 2.28841   4
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   9   0 -22 1.35599 1.07289   5
   9   0 -22 1.69511 1.35332   3
   9   0 -22 0.56537 1.82040   6
   9   0 -22 1.97584 2.02601   4
   8   0 -22 403.726 17.4911   4
   8   0 -22 415.556 14.5512   5
   8   0 -22 395.685 15.4456   3
   8   0 -22 381.272 17.4654   6
   7   0 -22 4.91706 2.75287   3
   7   0 -22 2.85140 2.20006   4
   7   0 -22 0.35087 2.12964   6
   7   0 -22 0.23046 1.11760   5
   6   0 -22 271.682 13.3653   6
   6   0 -22 256.808 11.5411   3
   6   0 -22 276.116 11.4119   5
   6   0 -22 296.485 13.8111   4
   5   0 -22 0.05589 1.24167   3
   5   0 -22 0.51823 1.44618   5
   5   0 -22 -1.0236 1.63014   4
   5   0 -22 -1.5131 1.67085   6
   4   0 -22 1.11303 2.09028   4
   4   0 -22 1.77969 2.23968   6
   4   0 -22 4.12591 2.27972   5
   3   0 -22 2.15388 2.35325   4
   3   0 -22 -1.1075 1.69073   6
   3   0 -22 0.65246 1.53323   5
   2   0 -22 399.037 18.0312   4
   2   0 -22 399.171 18.0996   6
   2   0 -22 399.182 16.7360   5
   1   0 -22 -0.4641 1.50489   5
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  10   1 -22 18.2711 2.49003   3
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   9  -1 -22 9.04129 2.03536   5
   9  -1 -22 9.77608 3.74400   3
   9  -1 -22 16.6436 3.60691   4
   9   1 -22 12.5443 3.37105   4
   9   1 -22 9.57440 2.05652   3
   9   1 -22 10.7383 1.45005   5
   9   1 -22 7.22593 4.09232   6
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   8   1 -22 0.37845 1.02595   5
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   8   1 -22 0.95262 1.39708   3
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   7   1 -22 0.85505 1.29493   3
   7   1 -22 -2.1942 1.65013   4
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   6   1 -22 21.5332 3.44438   3
   6   1 -22 22.7232 4.35048   4
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   5   1 -22 -0.0107 1.38587   5
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   4  -1 -22 33.1558 4.18058   5
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   4   1 -22 33.9967 5.19436   6
   4   1 -22 32.1877 4.05033   5
   4   1 -22 23.8864 4.53867   4
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   3  -1 -22 8.84966 3.41608   4
   3   1 -22 8.90592 3.27088   6
   3   1 -22 6.14798 2.90453   4
   3   1 -22 8.72196 2.76574   5
   2  -1 -22 84.4894 6.38554   5
   2  -1 -22 87.4829 7.01229   4
   2  -1 -22 86.1995 7.36074   6
   2   1 -22 86.0606 6.29670   5
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   2   1 -22 81.7366 7.21584   4
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   9  -2 -22 33.1803 3.60328   5
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   9   2 -22 28.4915 4.87336   4
   9   2 -22 32.6869 2.90480   3
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   8  -2 -22 42.2640 5.67338   4
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   8   2 -22 38.2687 3.19614   3
   8   2 -22 39.2114 5.15702   6
   8   2 -22 32.8217 4.97639   4
   8   2 -22 37.3232 2.42691   5
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   7   2 -22 1.20403 1.42580   3
   7   2 -22 2.83037 1.30318   5
   7   2 -22 3.65643 2.52480   4
   6  -2 -22 202.440 11.1880   6
   6  -2 -22 186.221 9.70451   5
   6  -2 -22 205.402 11.1223   4
   6   2 -22 201.690 8.80293   5
   6   2 -22 216.047 11.5360   4
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   5   2 -22 1.63822 1.58534   3
   5   2 -22 2.47631 2.52603   4
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   4   2 -22 10.5722 3.88470   6
   4   2 -22 16.0256 2.93070   5
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  14  -3 -22 31.8466 4.04208   5
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   8   3 -22 62.2085 4.06542   3
   8   3 -22 60.6223 5.37642   6
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   7   6 -22 6.52233 3.47357   4
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   6   6 -22 81.3719 7.08833   4
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   4   6 -22 10.3910 2.48111   5
   4   6 -22 13.4243 3.31228   6
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   4   6 -22 8.75768 3.78489   4
   3  -6 -22 77.6883 7.07595   6
   3  -6 -22 77.1345 6.51427   5
   3  -6 -22 67.9943 7.62684   4
   3   6 -22 68.6802 5.49843   5
   3   6 -22 78.0387 6.29692   6
  -3   6  22 74.1055 5.73916   3
   3   6 -22 80.1854 7.33604   4
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   2  -6 -22 6.38368 2.87928   5
   2   6 -22 6.41341 3.25090   4
   2   6 -22 4.32956 2.90760   6
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   7   7 -22 -0.8726 2.21810   4
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   5   7 -22 6.93814 3.59946   4
   5   7 -22 8.90902 3.00907   6
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   4   7 -22 17.3761 3.37542   5
   4   7 -22 19.8588 3.53900   6
   4   7 -22 17.3873 4.77640   4
  -4   7  22 18.8809 3.42197   3
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   3   7 -22 -1.5342 1.57489   6
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   3   7 -22 0.28898 2.25384   4
   3   7 -22 1.31210 1.74539   5
   2   7 -22 69.7914 5.68952   5
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  13   0 -23 0.82765 2.11895   4
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  11   0 -23 2.75092 2.26688   6
  11   0 -23 -2.4917 1.54009   4
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  10   0 -23 6.49955 1.93279   3
  10   0 -23 7.87859 1.48392   5
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   9   0 -23 1.34126 2.31775   6
   9   0 -23 0.73851 1.08570   5
   9   0 -23 -3.8325 1.80258   4
   9   0 -23 0.27758 2.07676   3
   8   0 -23 5.65128 2.45944   4
   7   0 -23 0.76846 1.25172   5
   7   0 -23 0.93338 2.22945   6
   7   0 -23 -1.3345 1.18722   3
   7   0 -23 -1.8334 1.93618   4
   6   0 -23 0.84118 2.08974   4
   6   0 -23 0.38124 2.17125   6
   6   0 -23 4.64187 1.79717   5
   5   0 -23 -0.0477 2.03046   4
   5   0 -23 1.96388 1.78055   5
   5   0 -23 1.05209 2.49443   6
   4   0 -23 385.728 17.4327   4
   4   0 -23 371.959 15.5359   5
   4   0 -23 385.436 17.4243   6
   3   0 -23 -2.1263 1.42266   5
   3   0 -23 -1.5388 1.63866   6
   3   0 -23 0.03739 2.24090   4
   2   0 -23 68.8240 5.52309   5
   2   0 -23 62.4120 7.41325   6
   2   0 -23 62.8832 7.56874   4
  -1   0  23 1.29346 1.20201   3
   1   0 -23 3.22277 2.37436   6
   1   0 -23 -0.0194 2.24828   4
   1   0 -23 0.12410 1.76729   5
  -1   0  23 0.49794 1.01493   3
   0   0 -23 1.12025 2.27652   4
   0   0 -23 5.01226 2.42897   5
   0   0 -23 4.19713 2.59846   6
  -1   0 -23 -0.8711 2.12387   4
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  -1   0 -23 1.45530 2.73757   6
  -2   0 -23 30.6167 5.27998   4
  -2   0 -23 34.9582 5.26795   5
   2   0  23 32.1749 4.02537   3
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  -3   0 -23 -1.0943 1.73752   4
  -3   0 -23 2.58676 2.56052   6
   3   0  23 2.95938 2.23190   3
   4   0  23 31.8876 4.99439   3
  -4   0 -23 32.3818 5.88444   4
  -4   0 -23 32.6637 6.19312   5
  -4   0 -23 31.7805 6.07586   6
  -5   0 -23 1.50047 2.28669   5
  -5   0 -23 1.71497 2.54802   6
   5   0  23 -0.4199 1.92612   3
  18  -1 -23 -4.3755 1.27332   4
  18  -1 -23 5.27692 2.55184   6
  18   1 -23 2.96788 1.87952   4
  18   1 -23 0.30505 2.37610   6
  17  -1 -23 6.42415 3.10083   6
  17  -1 -23 8.45774 2.77500   4
  17   1 -23 5.78655 3.18692   6
  17   1 -23 6.24191 2.84206   4
  16  -1 -23 51.8187 6.85724   6
  16  -1 -23 69.0509 6.00977   4
  16   1 -23 62.3613 7.25214   6
  16   1 -23 71.2526 5.85886   4
  15  -1 -23 -1.9210 1.59305   4
  15  -1 -23 2.69104 2.34562   6
  15   1 -23 0.72967 2.27220   6
  15   1 -23 -1.1094 2.07461   4
  15   1 -23 2.10805 1.21650   3
  14  -1 -23 3.67275 2.72750   3
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  14  -1 -23 -0.7404 1.77699   4
  14   1 -23 -1.2429 1.59406   6
  14   1 -23 1.25163 1.84041   4
  14   1 -23 1.09241 1.09862   3
  13  -1 -23 26.6444 4.64621   4
  13  -1 -23 23.8564 1.78813   5
  13  -1 -23 22.3976 1.83136   5
  13  -1 -23 26.6600 4.99665   6
  13   1 -23 20.6019 4.06822   4
  13   1 -23 25.6962 4.51143   6
  13   1 -23 24.2115 2.72248   3
  12  -1 -23 6.73093 2.85703   6
  12  -1 -23 8.94497 3.14187   4
  12  -1 -23 10.2777 1.72691   5
  12  -1 -23 11.8174 1.68080   5
  12   1 -23 9.55329 2.88160   6
  12   1 -23 11.0624 3.25269   4
  12   1 -23 9.80840 1.94123   3
  11  -1 -23 154.812 9.24269   4
  11  -1 -23 138.463 6.68831   5
  11  -1 -23 147.761 6.44011   5
  11  -1 -23 147.766 9.60752   6
  11  -1 -23 147.782 8.16880   3
  11   1 -23 146.880 6.78831   3
  11   1 -23 154.603 9.26613   4
  11   1 -23 131.038 8.75038   6
  10  -1 -23 27.8019 3.19764   5
  10  -1 -23 30.5794 4.72929   4
  10  -1 -23 24.0371 4.38645   6
  10  -1 -23 29.0746 2.79118   5
  10  -1 -23 29.7548 3.81673   3
  10   1 -23 30.5822 4.91834   4
  10   1 -23 29.8283 4.66763   6
  10   1 -23 30.6217 3.31135   3
   9  -1 -23 14.9714 2.86834   3
   9  -1 -23 15.1243 3.67527   6
   9  -1 -23 14.1672 2.44424   5
   9  -1 -23 14.6969 3.88011   4
   9   1 -23 13.5326 1.76144   5
   9   1 -23 14.7512 2.50141   3
   9   1 -23 13.6525 3.56943   6
   9   1 -23 19.9165 4.04466   4
   8  -1 -23 82.3690 5.72808   3
   8  -1 -23 88.2197 6.99914   6
   8  -1 -23 90.4067 7.08057   4
   8  -1 -23 94.4493 5.38717   5
   8   1 -23 85.8591 6.81166   6
   8   1 -23 82.4658 5.27121   3
   8   1 -23 87.8333 4.60672   5
   8   1 -23 73.1077 6.69235   4
   7  -1 -23 4.61652 2.45856   4
   7  -1 -23 3.84886 2.44262   6
   7  -1 -23 3.35294 1.82364   5
   7   1 -23 3.37014 2.49870   4
   7   1 -23 3.20907 2.56128   6
   7   1 -23 4.52468 1.94263   3
   7   1 -23 1.17479 1.38230   5
   6  -1 -23 17.6928 3.89376   4
   6  -1 -23 15.2842 3.66768   6
   6  -1 -23 19.9537 3.22584   5
   6   1 -23 21.6497 3.24739   3
   6   1 -23 19.0183 3.91157   6
   6   1 -23 21.8114 3.05475   5
   6   1 -23 23.6517 4.41943   4
   5  -1 -23 18.7712 3.38119   5
   5  -1 -23 10.1444 3.43782   4
   5  -1 -23 12.6604 3.52842   6
   5   1 -23 18.4187 4.25073   4
   5   1 -23 14.0565 3.63968   6
   5   1 -23 16.6035 2.92459   5
   4  -1 -23 53.1003 6.65746   6
   4  -1 -23 66.3277 6.06660   4
   4  -1 -23 58.5716 5.02607   5
   4   1 -23 60.1758 4.88478   5
   4   1 -23 59.5382 7.03860   4
   4   1 -23 60.8111 6.84522   6
   3  -1 -23 16.3056 3.42221   5
   3  -1 -23 18.0797 4.11649   4
   3  -1 -23 15.1090 4.00098   6
   3   1 -23 16.3997 4.05219   6
   3   1 -23 17.7706 4.25330   4
   3   1 -23 14.8329 3.11203   5
   2  -1 -23 42.1252 6.01850   6
   2  -1 -23 26.4804 4.96050   4
   2  -1 -23 36.9265 4.87418   5
   2   1 -23 32.2195 5.53125   4
  -2   1  23 32.2459 2.46254   3
  -2   1  23 34.8044 2.53426   3
   2   1 -23 32.0335 4.62426   5
   2   1 -23 33.3808 5.26632   6
   1  -1 -23 11.9716 3.19197   5
   1  -1 -23 12.4888 3.55458   4
   1  -1 -23 14.9648 3.87014   6
   1   1 -23 12.1871 3.92459   4
  -1   1  23 13.8342 3.31158   3
   1   1 -23 14.4975 3.77465   6
  -1   1  23 13.2324 2.23685   3
   1   1 -23 12.1257 3.30838   5
   0  -1 -23 3.43227 2.61772   6
   0  -1 -23 -1.8381 2.07853   4
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   0  -1  23 -1.2898 0.94953   3
   0   1 -23 0.68748 2.00947   6
   0   1 -23 1.84956 1.95380   5
   0   1 -23 -2.6375 1.80878   4
   0   1  23 -1.4539 1.32225   3
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  -1   1 -23 -2.1680 2.29067   6
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   1   1  23 1.88692 1.87124   3
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   2  -1  23 9.32497 2.32567   3
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   2   1  23 10.7721 2.88809   3
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   3  -1  23 6.03278 2.27155   3
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  -3   1 -23 6.38185 2.94430   6
   3   1  23 2.04906 2.34287   3
  -3   1 -23 2.25736 2.41591   4
   4  -1  23 89.2056 6.34921   3
  -4  -1 -23 95.0323 7.55465   4
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   4   1  23 99.6172 6.82601   3
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  16  -2 -23 58.9952 7.44346   6
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  15  -2 -23 16.5068 3.99787   6
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  15   2 -23 8.89018 3.01640   6
  15   2 -23 10.9538 3.05282   4
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  14  -2 -23 107.536 5.29068   5
  14  -2 -23 105.650 11.8827   3
  14   2 -23 112.271 7.80556   4
  14   2 -23 118.899 7.89041   6
  14   2 -23 112.948 4.90234   3
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  13  -2 -23 17.7617 4.12838   3
  13  -2 -23 17.9548 2.67069   5
  13  -2 -23 18.0136 2.37774   5
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  12   2 -23 51.8475 3.22179   3
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  11  -2 -23 21.8320 4.35772   4
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  11   2 -23 23.4662 4.57439   4
  11   2 -23 27.9697 4.49164   6
  11   2 -23 29.1847 2.58146   3
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  10   2 -23 7.33608 1.73003   3
  10   2 -23 3.05321 2.74756   4
  10   2 -23 11.7113 3.82593   6
   9  -2 -23 1.29703 2.07220   6
   9  -2 -23 -1.3519 1.83678   4
   9   2 -23 -2.0021 1.87518   6
   9   2 -23 1.14293 2.49825   4
   9   2 -23 0.00883 1.23997   3
   8  -2 -23 26.4802 3.56786   5
   8  -2 -23 36.6243 5.47043   6
   8  -2 -23 26.2271 4.65424   4
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   8   2 -23 34.0805 5.23941   4
   8   2 -23 31.8137 4.77150   6
   8   2 -23 34.2248 3.20029   3
   8   2 -23 32.1020 2.35361   5
   7  -2 -23 74.8296 6.70198   6
   7  -2 -23 71.8943 5.34192   5
   7  -2 -23 79.0831 6.61589   4
   7   2 -23 73.0150 4.46001   5
   7   2 -23 83.9234 6.54444   6
   7   2 -23 79.4643 6.76033   4
   6  -2 -23 56.1168 6.52435   4
   6  -2 -23 59.5770 6.91217   6
   6  -2 -23 57.0361 4.76049   5
   6   2 -23 64.2669 5.87161   6
   6   2 -23 51.2157 4.13249   5
   6   2 -23 65.7923 7.19555   4
   6   2 -23 59.6486 4.49082   3
   5  -2 -23 11.7763 3.42426   4
   5  -2 -23 19.1778 3.41165   5
   5  -2 -23 14.4757 3.81980   6
   5   2 -23 15.3094 2.82734   5
   5   2 -23 23.4068 4.47685   4
   5   2 -23 13.5412 3.68788   6
   4  -2 -23 62.1577 6.90311   4
   4  -2 -23 58.0198 5.26557   5
   4  -2 -23 54.7429 6.81612   6
   4   2 -23 63.1247 4.91603   5
   4   2 -23 69.9708 7.65720   4
   4   2 -23 60.5975 7.03706   6
   3  -2 -23 -1.5059 1.78098   6
   3  -2 -23 -0.4557 1.91403   4
   3  -2 -23 -0.8911 1.57005   5
   3   2 -23 3.48935 2.46629   6
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   3   2 -23 -3.3374 1.54352   4
   3   2 -23 -1.4495 1.43493   5
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   2  -2 -23 10.2275 3.51670   6
   2  -2 -23 6.52485 3.00746   4
   2  -2 -23 7.97655 2.61738   5
   2   2 -23 4.63493 2.88941   6
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   2   2 -23 6.46023 2.54883   5
   2   2 -23 4.12544 2.92095   4
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   1  -2 -23 17.0402 4.27782   6
   1  -2 -23 20.0175 3.82505   5
   1  -2 -23 20.0082 4.15626   4
  -1   2  23 17.7760 2.92443   3
   1   2 -23 17.8887 3.74153   5
   1   2 -23 22.3922 4.52624   4
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   1   2 -23 16.9944 4.46106   6
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   0  -2 -23 5.72469 3.05803   6
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   0   2 -23 4.01206 2.98975   4
   0   2 -23 0.65421 1.92570   5
   0   2  23 5.89542 2.19889   3
   0   2 -23 2.19531 2.58014   6
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   2   2  23 32.1205 4.28232   3
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  -2   2 -23 22.7301 5.10707   4
  -2   2 -23 23.3314 5.17044   6
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  -3  -2 -23 38.9815 5.77703   5
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  15   3 -23 21.7510 4.15838   6
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  11   3 -23 1.37947 2.24478   4
  11   3 -23 5.76659 1.53838   3
  11   3 -23 4.41987 2.50770   6
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  10   3 -23 176.249 9.93248   4
  10   3 -23 150.761 8.88372   6
  10   3 -23 150.850 6.89253   3
   9  -3 -23 1.60260 2.18290   4
   9  -3 -23 5.97239 2.70673   6
   9  -3 -23 1.84681 1.71687   5
   9   3 -23 0.60771 1.25015   3
   9   3 -23 0.04534 1.87308   6
   9   3 -23 2.04875 2.41938   4
   8  -3 -23 50.9513 4.39157   5
   8  -3 -23 39.7839 5.71790   6
   8  -3 -23 40.9864 5.69948   4
   8   3 -23 45.8497 5.74950   6
   8   3 -23 46.4847 6.16165   4
   8   3 -23 49.7971 3.85524   3
   7  -3 -23 73.8864 6.79755   6
   7  -3 -23 75.7272 6.62873   4
   7  -3 -23 69.5694 5.29296   5
   7   3 -23 70.7569 6.44944   4
   7   3 -23 65.4551 4.00048   5
   6  -3 -23 6.53349 2.80565   6
   6  -3 -23 8.22829 2.90909   4
   6  -3 -23 10.0893 2.57016   5
   6   3 -23 12.2954 2.27871   5
   6   3 -23 7.55475 2.20927   3
   6   3 -23 7.67251 3.05792   4
   6   3 -23 13.3648 3.79903   6
   5  -3 -23 13.5830 3.16480   5
   5  -3 -23 7.79826 3.04947   4
   5  -3 -23 16.8458 3.98081   6
   5   3 -23 16.2796 2.77076   5
   5   3 -23 21.8762 4.15679   6
   5   3 -23 19.7971 4.36250   4
   4  -3 -23 138.162 9.29957   6
   4  -3 -23 143.180 8.25074   5
   4  -3 -23 138.030 9.11271   4
   4   3 -23 139.879 8.87648   6
   4   3 -23 124.551 9.34604   4
   4   3 -23 137.977 7.83975   5
  -4   3  23 137.817 6.03313   3
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   3   3 -23 1.80417 2.37379   6
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   3   3 -23 0.70497 2.28483   4
   3   3 -23 3.24747 1.92080   5
   2  -3 -23 3.21455 2.08045   5
   2  -3 -23 5.94891 2.93873   4
   2  -3 -23 3.31382 2.43056   6
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   2   3 -23 5.32450 2.92798   4
  -2   3  23 4.63333 2.05260   3
   2   3 -23 1.40585 2.26453   6
   2   3 -23 4.03763 2.30345   5
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   1  -3 -23 12.7466 3.46493   6
   1  -3 -23 5.52818 2.67053   5
   1   3 -23 6.74332 3.63942   4
   1   3 -23 10.0459 2.96353   5
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  10   4 -23 1.81786 1.37622   3
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   9   4 -23 -0.3199 1.96718   4
   9   4 -23 3.42346 2.16286   6
   9   4 -23 -0.3084 1.15449   3
   8  -4 -23 1.48498 2.13791   6
   8  -4 -23 1.46440 1.62446   5
   8   4 -23 2.06836 1.56044   3
   8   4 -23 -1.9984 1.35596   6
   8   4 -23 2.29745 2.36301   4
   7  -4 -23 17.0876 3.45242   5
   7  -4 -23 18.4984 4.25404   6
   7  -4 -23 19.8653 4.07727   4
   7   4 -23 24.0483 4.53268   4
   7   4 -23 20.0590 2.23665   5
   7   4 -23 21.9872 3.15309   3
   7   4 -23 23.1009 3.92590   6
   6  -4 -23 2.10517 1.98955   5
   6  -4 -23 1.48253 2.20821   6
   6  -4 -23 -0.7811 2.12693   4
   6   4 -23 2.49931 1.62275   3
   6   4 -23 1.34237 2.53733   4
   6   4 -23 1.49296 1.22981   5
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   6   4 -23 1.53463 2.31344   6
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   5  -4 -23 8.92751 2.85786   5
   5  -4 -23 15.3551 3.83821   6
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   5   4 -23 9.75560 3.40597   6
   5   4 -23 10.3338 3.62093   4
   4  -4 -23 18.7244 4.24691   6
   4  -4 -23 22.4793 4.00419   5
   4  -4 -23 21.9406 4.50745   4
   4   4 -23 24.0792 3.61628   5
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   4   4 -23 18.3480 4.05029   6
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   3   4 -23 26.9400 5.49976   4
   3   4 -23 38.7636 5.49168   6
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   2  -4 -23 41.8179 5.76412   5
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   9  -5 -23 -0.9258 1.72127   6
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   9   5 -23 0.29845 1.30262   3
   9   5 -23 -0.7369 1.64151   6
   9   5 -23 1.33894 2.15343   4
   8  -5 -23 9.51253 3.56557   6
   8  -5 -23 10.0556 2.91903   5
   8   5 -23 7.23080 2.24628   3
   8   5 -23 9.70084 2.80365   6
   8   5 -23 11.6575 3.68270   4
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   7  -5 -23 -1.0065 1.45206   5
   7  -5 -23 -4.0126 1.31561   6
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   7   5 -23 -0.8543 1.30978   3
  -7   5  23 1.13130 1.21157   3
   7   5 -23 -1.0522 1.50757   6
   7   5 -23 -0.6606 1.91816   4
   6  -5 -23 8.61325 3.11001   6
   6  -5 -23 6.18986 2.67796   5
   6   5 -23 8.62193 2.80841   6
   6   5 -23 12.3736 2.19681   5
   6   5 -23 14.4857 3.88875   4
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   5  -5 -23 30.2636 5.48233   6
   5  -5 -23 22.1313 4.08044   5
   5  -5 -23 24.9973 4.65250   4
  -5   5  23 35.4107 3.81847   3
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   5   5 -23 31.1030 5.27735   6
   5   5 -23 37.3366 3.50459   5
   5   5 -23 27.7015 5.43207   4
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   4  -5 -23 22.2513 4.18141   5
   4  -5 -23 16.6127 4.32750   6
   4   5 -23 19.6250 3.47833   5
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   4   5 -23 20.7947 4.84432   4
   4   5 -23 24.3627 4.46527   6
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   3  -5 -23 3.84041 2.47165   5
   3  -5 -23 6.07989 3.19817   4
   3  -5 -23 3.82683 3.21442   6
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   3   5 -23 11.1533 3.83338   4
   3   5 -23 10.2786 2.92617   5
   3   5 -23 9.11335 3.40028   6
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   2  -5 -23 39.6943 6.25697   6
   2  -5 -23 54.7725 6.37506   5
   2   5 -23 41.7554 6.04267   6
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   2   5 -23 32.2787 6.04301   4
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   9  -6 -23 42.1859 5.27727   5
   9  -6 -23 36.3519 6.59584   6
   9   6 -23 36.2952 4.32628   6
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   9   6 -23 46.2553 6.06199   4
   8  -6 -23 2.37236 2.29419   6
   8  -6 -23 6.04327 2.45548   5
   8   6 -23 -1.4020 1.87282   4
   8   6 -23 1.67613 2.07627   6
   7  -6 -23 6.91426 2.98977   6
   7  -6 -23 5.68861 2.60565   5
   7   6 -23 6.22621 2.86170   4
  -7   6  23 6.25207 1.94711   3
   7   6 -23 4.25339 2.26207   6
   6  -6 -23 -0.8078 1.66489   5
   6  -6 -23 0.26473 2.33744   6
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   6   6 -23 0.62986 2.00648   6
   6   6 -23 -0.9241 1.88576   4
   5  -6 -23 3.68800 2.55269   5
   5  -6 -23 14.5177 3.92439   6
   5   6 -23 13.3516 3.92767   4
   5   6 -23 9.75706 2.21211   5
  -5   6  23 6.93041 2.56172   3
   5   6 -23 9.80250 2.97554   6
   4  -6 -23 32.3945 5.08946   6
   4  -6 -23 32.3682 6.34193   5
   4  -6 -23 30.2842 5.43367   4
   4   6 -23 32.3266 5.64988   4
  -4   6  23 36.5451 4.25592   3
   4   6 -23 32.5064 4.25932   5
   3  -6 -23 86.0055 7.21855   4
   3  -6 -23 64.6257 8.67595   6
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   3   6 -23 85.0483 6.50193   5
   3   6 -23 86.5007 6.95520   6
   3   6 -23 66.4523 8.35464   4
   2  -6 -23 42.1179 6.28037   4
   2  -6 -23 55.0173 6.76311   5
   2   6 -23 41.5759 5.44926   5
   2   6 -23 56.4800 8.61694   4
   2   6 -23 54.2844 6.44847   6
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  17   0 -24 0.50326 2.04525   6
  16   0 -24 54.6748 7.02739   6
  16   0 -24 72.3523 6.53439   4
  15   0 -24 -0.1708 1.85898   6
  15   0 -24 0.65505 1.95854   4
  14   0 -24 124.982 6.42501   3
  14   0 -24 132.280 8.59454   6
  14   0 -24 112.134 7.96945   4
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   2   5 -24 44.1275 5.68289   6
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   8  -6 -24 9.97075 3.40700   6
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   9   3 -25 44.2424 6.32430   4
   9   3 -25 55.8006 6.12123   6
   8  -3 -25 14.1177 3.91088   6
   8  -3 -25 12.7986 2.85516   5
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   8   3 -25 8.91078 3.02653   6
   8   3 -25 11.6077 2.43578   3
   8   3 -25 11.7270 3.46275   4
   7  -3 -25 3.43451 1.98500   5
   7  -3 -25 0.46666 2.08789   4
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   7   3 -25 3.43853 1.31202   5
   7   3 -25 3.25015 2.74444   6
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   6   3 -25 0.56185 1.26670   5
   5  -3 -25 16.9476 3.38224   5
   5  -3 -25 14.2843 4.24972   6
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   5   3 -25 16.5635 2.88345   5
   5   3 -25 17.0706 3.75714   6
   5   3 -25 14.4233 4.09705   4
   4  -3 -25 4.11712 2.54445   4
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   4  -3 -25 6.05853 2.24388   5
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   4   3 -25 1.46939 2.58029   6
   4   3 -25 1.99004 2.88761   4
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   7   4 -25 15.0914 3.99499   4
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   4   4 -25 105.466 8.53466   4
   4   4 -25 104.658 7.91402   6
   4   4 -25 116.730 6.72776   5
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   3  -4 -25 111.922 8.33294   5
  -3   4  25 112.259 6.05801   3
   3   4 -25 116.753 7.03946   5
   3   4 -25 109.644 8.24606   6
   2  -4 -25 36.4852 6.16873   4
   2  -4 -25 33.7721 5.88872   6
   2   4 -25 38.2127 6.06742   4
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   5  -5 -25 7.77382 3.62567   4
   5   5 -25 9.21668 3.27353   6
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   5   5 -25 8.00464 4.48563   4
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   9   0 -26 1.61073 2.14951   6
   9   0 -26 -3.1060 1.67358   4
   8   0 -26 36.0869 3.32360   5
   8   0 -26 32.9157 5.51650   4
   8   0 -26 32.1643 5.30934   6
   7   0 -26 -1.7462 1.96155   4
   7   0 -26 0.07872 1.30854   5
   7   0 -26 2.01057 2.29978   6
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   6   0 -26 -0.1910 1.88860   6
   6   0 -26 1.25369 1.52892   5
   5   0 -26 1.47835 2.48639   6
   5   0 -26 -1.2633 1.81991   4
   5   0 -26 2.68991 1.75580   5
   4   0 -26 51.0308 7.01586   6
   4   0 -26 45.4177 5.37376   5
   4   0 -26 40.0374 6.62006   4
   3   0 -26 -0.5036 1.63452   5
   3   0 -26 0.25506 2.54624   4
   3   0 -26 -0.8314 2.00603   6
   2   0 -26 63.8963 6.09860   5
   2   0 -26 69.2793 8.18486   6
   1   0 -26 1.67598 2.28809   4
   1   0 -26 -2.3880 1.24562   5
  14  -1 -26 6.57039 3.12545   6
  14  -1 -26 12.0635 3.53400   4
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   9  -1 -26 15.5397 3.99203   4
   9  -1 -26 14.2443 2.56674   5
   9  -1 -26 8.20738 3.57258   6
   9   1 -26 13.5592 3.43123   6
   9   1 -26 15.0029 3.80946   4
   9   1 -26 13.5426 1.81347   5
   8  -1 -26 41.4995 6.18724   4
   8  -1 -26 55.7275 6.90158   6
   8  -1 -26 56.4267 4.31602   5
   8   1 -26 56.4730 6.65790   6
   8   1 -26 53.2089 6.92362   4
   7  -1 -26 137.838 9.14006   4
   7  -1 -26 127.921 7.51930   5
   7  -1 -26 128.388 9.03191   6
   7   1 -26 147.684 9.66342   4
   7   1 -26 138.994 6.85567   5
   7   1 -26 126.823 9.39043   6
   6  -1 -26 83.7855 7.29895   6
   6  -1 -26 60.0379 7.39691   4
   6  -1 -26 79.9580 5.96098   5
   6   1 -26 85.0014 6.94805   6
   6   1 -26 84.1247 5.34601   5
   6   1 -26 80.6598 7.29703   4
   5  -1 -26 0.86265 2.14655   6
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   5   1 -26 -1.0992 2.08361   4
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   4   1 -26 3.94685 1.96401   5
   4   1 -26 -0.3382 2.35821   6
   4   1 -26 5.83054 2.77143   4
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   3  -1 -26 5.05857 4.46585   4
   3   1 -26 0.98202 1.69214   5
   3   1 -26 1.33977 2.12786   6
   2  -1 -26 4.72823 2.27891   5
   2  -1 -26 -0.0183 3.60993   4
   2   1 -26 0.64072 2.36112   6
   2   1 -26 -0.9211 1.58001   5
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   1   1 -26 1.11359 1.75401   5
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   8  -2 -26 14.9145 2.80025   5
   8  -2 -26 11.2681 3.90947   4
   8   2 -26 11.1238 3.49212   6
   8   2 -26 13.3970 3.55503   4
   8   2 -26 11.6407 1.81129   5
   7  -2 -26 1.06733 1.66894   5
   7  -2 -26 4.80683 2.71348   6
   7  -2 -26 1.85284 2.32081   4
   7   2 -26 -0.1988 2.10436   4
   7   2 -26 1.48121 1.27146   5
   7   2 -26 0.52534 1.94287   6
   6  -2 -26 14.3220 3.94790   6
   6  -2 -26 14.2372 4.03864   4
   6  -2 -26 14.3878 2.93737   5
   6   2 -26 7.90890 3.24058   6
   6   2 -26 19.6648 4.67175   4
   6   2 -26 14.3443 2.81609   5
   5  -2 -26 18.9970 4.46902   4
   5  -2 -26 25.7699 4.66386   6
   5  -2 -26 22.9306 4.00122   5
   5   2 -26 24.0126 4.66338   6
   5   2 -26 25.2176 3.60674   5
   5   2 -26 18.5848 4.62542   4
   4  -2 -26 2.23104 2.19607   5
   4  -2 -26 2.76976 2.69374   6
   4   2 -26 3.06228 1.92229   5
   4   2 -26 5.34384 2.77586   6
   4   2 -26 0.69706 3.06278   4
   3  -2 -26 9.65732 2.91432   5
   3   2 -26 9.02928 3.58754   6
   3   2 -26 10.2252 2.76810   5
   2  -2 -26 42.3983 6.42260   6
   2  -2 -26 35.0598 5.38690   5
   2  -2 -26 38.9886 6.21636   4
   2   2 -26 39.1673 6.79849   4
   2   2 -26 45.1662 5.13113   5
   2   2 -26 35.6056 5.80667   6
  12  -3 -26 -2.1695 2.08400   6
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  12  -3 -26 1.64030 1.59194   5
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  10  -3 -26 13.7984 3.03640   5
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   9  -3 -26 45.3802 4.16648   5
   9  -3 -26 39.8845 9.12762   6
   9   3 -26 44.5178 6.56546   4
   9   3 -26 43.4929 5.88284   6
   8  -3 -26 1.97181 1.75893   5
   8   3 -26 -1.5447 1.90383   4
   8   3 -26 -0.3812 1.86890   6
   7  -3 -26 48.7306 9.20372   6
   7  -3 -26 32.5308 4.52821   5
   7   3 -26 37.4325 5.70181   4
   7   3 -26 35.0732 5.20785   6
   6  -3 -26 25.2304 3.87112   5
   6   3 -26 24.2469 3.08004   5
   6   3 -26 21.6314 4.88531   4
   6   3 -26 21.7413 3.92883   6
   5  -3 -26 -0.2685 2.27432   4
   5  -3 -26 3.84747 2.24006   5
   5   3 -26 -0.3013 2.23003   4
   5   3 -26 3.79695 1.68872   5
   5   3 -26 2.68806 2.91521   6
   4  -3 -26 3.14624 1.94058   5
   4  -3 -26 -1.2304 1.73412   4
   4  -3 -26 7.96513 3.07451   6
   4   3 -26 1.20728 1.87011   5
   4   3 -26 7.04178 2.74622   6
   3  -3 -26 5.86197 3.17364   4
   3  -3 -26 5.06048 3.40615   6
   3  -3 -26 6.62320 3.77852   5
   3   3 -26 5.87072 3.04375   6
   3   3 -26 7.36214 3.48465   4
   3   3 -26 5.68061 2.63494   5
   8  -4 -26 -0.5373 1.79881   4
   8  -4 -26 1.38224 1.71381   5
   8  -4 -26 0.20503 2.49579   6
   8   4 -26 1.36290 2.44932   4
   8   4 -26 0.00972 2.22981   6
   7  -4 -26 8.59440 2.45898   5
   7  -4 -26 5.68015 3.29778   4
   7  -4 -26 5.63683 3.54683   6
   7   4 -26 5.71334 2.62624   6
   7   4 -26 5.22841 3.28966   4
   6   4 -26 2.08544 1.47283   5
  12   0 -27 9.10974 3.74593   6
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  11   0 -27 -2.6047 1.50918   6
  11   0 -27 -4.1361 1.49090   4
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   9   0 -27 -0.2578 2.18321   4
   9   0 -27 0.99388 2.21804   6
   9   0 -27 -0.4333 1.07178   5
   8   0 -27 43.0691 6.14041   6
   8   0 -27 43.4760 7.15421   4
   8   0 -27 44.3348 3.63896   5
   7   0 -27 -0.0545 1.28698   5
   7   0 -27 -1.4382 1.81608   6
   6   0 -27 4.33722 2.71274   6
   6   0 -27 4.99748 1.97227   5
   5   0 -27 -1.9902 2.10379   4
   5   0 -27 2.49011 2.51244   6
   5   0 -27 -0.1936 1.55526   5
   4   0 -27 15.5818 4.37882   4
   4   0 -27 16.3666 3.50303   5
  11  -1 -27 3.70141 1.40408   5
  11  -1 -27 2.71583 1.22578   5
  11  -1 -27 2.10279 2.38186   6
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  10  -1 -27 71.6189 4.50360   5
  10  -1 -27 70.8913 8.13086   6
  10   1 -27 79.2888 6.62209   4
  10   1 -27 71.5572 6.49912   6
   9  -1 -27 1.13660 2.18651   6
   9  -1 -27 1.22461 1.30981   5
   9   1 -27 -0.8128 0.84677   5
   9   1 -27 -3.5284 1.31967   6
   9   1 -27 2.57918 2.61300   4
   8  -1 -27 39.4251 4.46509   5
   8  -1 -27 39.2516 6.05353   6
   8   1 -27 39.7648 5.83776   4
   8   1 -27 41.5151 5.64602   6
   8   1 -27 43.8136 3.26158   5
   7  -1 -27 9.17498 2.60771   5
   7  -1 -27 9.60445 3.29122   6
   7   1 -27 9.60011 2.29299   5
   7   1 -27 7.92857 3.22598   6
   6  -1 -27 1.82655 2.31065   4
   6  -1 -27 -0.6756 2.22318   6
   6  -1 -27 1.05326 1.59906   5
   6   1 -27 0.77644 2.20669   6
   6   1 -27 1.32795 1.41566   5
   5  -1 -27 8.55117 3.17617   4
   5  -1 -27 8.15233 2.41464   5
   5   1 -27 7.83762 3.13575   6
   5   1 -27 4.02946 1.97191   5
   5   1 -27 4.22520 3.12885   4
   4  -1 -27 114.681 8.19023   5
   4  -1 -27 123.500 8.49376   4
   4   1 -27 120.121 7.36515   5
  10  -2 -27 31.8320 3.69111   5
  10  -2 -27 28.7050 8.39802   6
  10  -2 -27 36.2004 5.50580   4
  10   2 -27 31.9449 4.82111   6
  10   2 -27 32.1310 5.45191   4
   9  -2 -27 -2.6178 1.67833   4
   9  -2 -27 2.35261 1.65477   5
   9   2 -27 2.70995 2.35641   4
   9   2 -27 3.28702 2.47518   6
   8  -2 -27 44.3012 4.05531   5
   8  -2 -27 35.1080 5.82064   4
   8   2 -27 35.6285 5.69116   6
   8   2 -27 39.6609 6.36014   4
   7  -2 -27 28.9004 3.99523   5
   7  -2 -27 32.0692 6.12063   6
   7  -2 -27 39.4561 5.52487   4
   7   2 -27 33.0129 2.96491   5
   7   2 -27 37.4067 5.33693   6
   6  -2 -27 58.4447 7.26714   6
   6  -2 -27 58.7392 5.00063   5
   6  -2 -27 58.5778 6.98385   4
   6   2 -27 55.7247 7.17621   6
   6   2 -27 55.8369 8.89650   4
   6   2 -27 58.7619 4.57383   5
   0   0   0    0.00    0.00   0
;
_shelx_hkl_checksum              43761
_shelx_res_file
;
TITL m25107 : space group P21/c
    m25107.res
    created by SHELXL-2019/3 at 14:51:07 on 25-Mar-2025
CELL  0.71073  21.1989   9.5096  17.6330   90.000  110.483   90.000
ZERR        8   0.0006   0.0003   0.0005    0.000    0.001    0.000
LATT  1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C H CL N O
UNIT 136 176 8 24 8
TEMP -173
SIZE 0.22 0.20 0.11
REM FORM slab
REM COLR colourless
REM None of the crystals were single, but appeared to be two-component
REM twins by reticular pseudo-merohedry, but these did not integrate
REM well. However, it proved possible to cut away most of the minor
REM component from one twin, so that the remaining minor twin fragment
REM was so small that it could be largely ignored so that it appeared
REM as noise in the diffraction pattern. This crystal was used for data
REM collection.
L.S. 10
BOND $H
LIST 4
ACTA
CONF
REM Instructions for potential hydrogen bonds
EQIV $1 -x+1, y-1/2, -z+3/2
HTAB O1A N3A_$1
HTAB C11A N2B
EQIV $2 x, -y+3/2, z+1/2
HTAB C14A Cl1A_$2
EQIV $3 -x+2, y+1/2, -z+3/2
HTAB O1B N3B_$3
EQIV $4 x, -y+1/2, z+1/2
HTAB C14B Cl1B_$4
HTAB
REM Planarity of cyclopropanol rings:
MPLA C1A C2A C3A C4A C5A
MPLA C1B C2B C3B C4B C5B
REM Some conformartion-defining torsion angles:
RTAB tors C2A C5A C6A C7A
RTAB tors C2B C5B C6B C7B
RTAB tors C5A C6A C7A C8A
RTAB tors C5B C6B C7B C8B
RTAB tors O1A C1A C13A N1A
RTAB tors O1B C1B C13B N1B
RTAB tors C1A C13A N1A N2A
RTAB tors C1B C13B N1B N2B
REM end
FMAP 2
PLAN 5
WGHT    0.027700    2.538700
EXTI    0.001356
FVAR       0.38045
CL1A  3    0.681753    0.719197    0.401376    11.00000    0.03092    0.01992 =
         0.02686    0.00167    0.01513   -0.00292
O1A   5    0.527946    0.055385    0.626413    11.00000    0.01750    0.01933 =
         0.02241    0.00213    0.00752   -0.00136
AFIX 148
H1A   2    0.512745   -0.008481    0.649644    11.00000   -1.50000
AFIX   0
N1A   4    0.603579    0.202483    0.775711    11.00000    0.02216    0.01948 =
         0.01751   -0.00224    0.00758    0.00022
N2A   4    0.649657    0.305441    0.809222    11.00000    0.02536    0.02799 =
         0.02887   -0.01104    0.00856   -0.00425
N3A   4    0.545194    0.376237    0.798955    11.00000    0.02814    0.02367 =
         0.02648   -0.00435    0.01286    0.00162
C1A   1    0.599734    0.052426    0.657303    11.00000    0.01653    0.01674 =
         0.01867   -0.00126    0.00663   -0.00013
C2A   1    0.627130   -0.087380    0.633585    11.00000    0.02239    0.01652 =
         0.02139   -0.00331    0.00910   -0.00043
C3A   1    0.611808   -0.064950    0.542194    11.00000    0.03687    0.02150 =
         0.02223   -0.00443    0.01063    0.00039
AFIX  23
H3AA  2    0.645341   -0.114896    0.524671    11.00000   -1.20000
H3AB  2    0.566442   -0.101316    0.510573    11.00000   -1.20000
AFIX   0
C4A   1    0.615304    0.093973    0.529108    11.00000    0.02900    0.02371 =
         0.02052   -0.00152    0.01250    0.00025
AFIX  23
H4AA  2    0.573718    0.126703    0.486173    11.00000   -1.20000
H4AB  2    0.654268    0.116655    0.512683    11.00000   -1.20000
AFIX   0
C5A   1    0.622984    0.165598    0.610334    11.00000    0.02030    0.01696 =
         0.01989   -0.00042    0.00926   -0.00120
AFIX  13
H5A   2    0.671963    0.183740    0.639758    11.00000   -1.20000
AFIX   0
C6A   1    0.585806    0.306579    0.598454    11.00000    0.02756    0.02020 =
         0.02618    0.00202    0.01555    0.00191
AFIX  23
H6AA  2    0.536953    0.290105    0.571100    11.00000   -1.20000
H6AB  2    0.592595    0.348816    0.652054    11.00000   -1.20000
AFIX   0
C7A   1    0.610053    0.408473    0.548681    11.00000    0.02338    0.01597 =
         0.02314   -0.00086    0.01206    0.00222
C8A   1    0.568109    0.451130    0.472161    11.00000    0.02034    0.02011 =
         0.02297   -0.00327    0.00920   -0.00228
AFIX  43
H8A   2    0.523805    0.413879    0.450445    11.00000   -1.20000
AFIX   0
C9A   1    0.589510    0.546945    0.426761    11.00000    0.02214    0.02269 =
         0.01910   -0.00031    0.00727    0.00194
AFIX  43
H9A   2    0.560076    0.575885    0.374879    11.00000   -1.20000
AFIX   0
C10A  1    0.654063    0.599289    0.458166    11.00000    0.02487    0.01554 =
         0.02170   -0.00103    0.01213   -0.00104
C11A  1    0.697560    0.559704    0.534276    11.00000    0.01983    0.02137 =
         0.02344   -0.00327    0.00783   -0.00195
AFIX  43
H11A  2    0.741887    0.596966    0.555497    11.00000   -1.20000
AFIX   0
C12A  1    0.674959    0.464672    0.578662    11.00000    0.02403    0.02107 =
         0.02013    0.00012    0.00638    0.00288
AFIX  43
H12A  2    0.704390    0.437069    0.630823    11.00000   -1.20000
AFIX   0
C13A  1    0.624536    0.070770    0.749314    11.00000    0.02299    0.01861 =
         0.02027   -0.00089    0.00720    0.00469
AFIX  23
H13A  2    0.607522   -0.008482    0.773112    11.00000   -1.20000
H13B  2    0.674336    0.066043    0.770581    11.00000   -1.20000
AFIX   0
C14A  1    0.611939    0.406457    0.821607    11.00000    0.03204    0.02474 =
         0.03049   -0.00998    0.01332   -0.00320
AFIX  43
H14A  2    0.630073    0.494312    0.844747    11.00000   -1.20000
AFIX   0
C15A  1    0.542598    0.246165    0.770855    11.00000    0.02305    0.02340 =
         0.02261   -0.00177    0.01079    0.00058
AFIX  43
H15A  2    0.502680    0.191605    0.750096    11.00000   -1.20000
AFIX   0
C16A  1    0.703326   -0.104859    0.677671    11.00000    0.02312    0.02093 =
         0.03219   -0.00349    0.01168    0.00162
AFIX 137
H16A  2    0.719344   -0.186311    0.655534    11.00000   -1.50000
H16B  2    0.712545   -0.119355    0.735586    11.00000   -1.50000
H16C  2    0.726673   -0.020057    0.670003    11.00000   -1.50000
AFIX   0
C17A  1    0.592217   -0.219373    0.649332    11.00000    0.02709    0.01748 =
         0.03304   -0.00304    0.01240   -0.00174
AFIX 137
H17A  2    0.607908   -0.301802    0.627642    11.00000   -1.50000
H17B  2    0.543382   -0.209774    0.622694    11.00000   -1.50000
H17C  2    0.603015   -0.231026    0.707740    11.00000   -1.50000
AFIX   0
CL1B  3    0.818539    0.268652    0.245877    11.00000    0.03382    0.02240 =
         0.02388   -0.00667    0.00284    0.00359
O1B   5    0.969599    0.928369    0.603153    11.00000    0.01818    0.01960 =
         0.02080   -0.00239    0.00477   -0.00081
AFIX 148
H1B   2    0.982881    0.993316    0.640056    11.00000   -1.50000
AFIX   0
N1B   4    0.895951    0.769020    0.683250    11.00000    0.02146    0.01753 =
         0.01881    0.00140    0.00728   -0.00078
N2B   4    0.857368    0.650814    0.669253    11.00000    0.02326    0.02314 =
         0.03612    0.00649    0.00549   -0.00511
N3B   4    0.961037    0.607893    0.760476    11.00000    0.02608    0.02309 =
         0.02510    0.00655    0.00745    0.00068
C1B   1    0.897884    0.926067    0.570536    11.00000    0.01687    0.01584 =
         0.01801    0.00060    0.00569    0.00062
C2B   1    0.869342    1.066107    0.524868    11.00000    0.02351    0.01580 =
         0.02094    0.00268    0.00696    0.00142
C3B   1    0.885968    1.047757    0.447217    11.00000    0.03633    0.02075 =
         0.02239    0.00484    0.01173    0.00210
AFIX  23
H3BA  2    0.856431    1.107926    0.403284    11.00000   -1.20000
H3BB  2    0.933450    1.073313    0.457056    11.00000   -1.20000
AFIX   0
C4B   1    0.873776    0.892322    0.424599    11.00000    0.04785    0.02296 =
         0.01853    0.00150    0.01018    0.00395
AFIX  23
H4BA  2    0.908484    0.856557    0.403812    11.00000   -1.20000
H4BB  2    0.828929    0.879158    0.382263    11.00000   -1.20000
AFIX   0
C5B   1    0.877699    0.813311    0.503030    11.00000    0.02081    0.01778 =
         0.01796   -0.00089    0.00537   -0.00019
AFIX  13
H5B   2    0.831491    0.779048    0.496496    11.00000   -1.20000
AFIX   0
C6B   1    0.924739    0.685686    0.519271    11.00000    0.02346    0.01952 =
         0.01990   -0.00286    0.00430    0.00258
AFIX  23
H6BA  2    0.970392    0.716866    0.523445    11.00000   -1.20000
H6BB  2    0.927925    0.642304    0.571523    11.00000   -1.20000
AFIX   0
C7B   1    0.899444    0.577520    0.452396    11.00000    0.02374    0.01655 =
         0.01646    0.00142    0.00480    0.00371
C8B   1    0.936321    0.543838    0.403508    11.00000    0.02040    0.02075 =
         0.02171    0.00158    0.00616    0.00133
AFIX  43
H8B   2    0.978630    0.587934    0.413145    11.00000   -1.20000
AFIX   0
C9B   1    0.912777    0.447192    0.340864    11.00000    0.02497    0.02244 =
         0.01947    0.00059    0.00888    0.00527
AFIX  43
H9B   2    0.938695    0.424459    0.308174    11.00000   -1.20000
AFIX   0
C10B  1    0.850963    0.384825    0.327050    11.00000    0.02593    0.01609 =
         0.01759   -0.00062    0.00304    0.00404
C11B  1    0.813424    0.412522    0.375720    11.00000    0.02159    0.01703 =
         0.02334    0.00194    0.00550    0.00168
AFIX  43
H11B  2    0.771604    0.366651    0.366632    11.00000   -1.20000
AFIX   0
C12B  1    0.838516    0.509193    0.438230    11.00000    0.02355    0.02009 =
         0.02090    0.00203    0.00929    0.00463
AFIX  43
H12B  2    0.813303    0.529015    0.472143    11.00000   -1.20000
AFIX   0
C13B  1    0.870167    0.898254    0.638530    11.00000    0.02146    0.01794 =
         0.02011    0.00215    0.00751    0.00319
AFIX  23
H13C  2    0.881943    0.978517    0.676690    11.00000   -1.20000
H13D  2    0.820441    0.892691    0.614957    11.00000   -1.20000
AFIX   0
C14B  1    0.898668    0.558977    0.717356    11.00000    0.02957    0.02247 =
         0.03691    0.00923    0.00743   -0.00317
AFIX  43
H14B  2    0.885667    0.464548    0.721624    11.00000   -1.20000
AFIX   0
C15B  1    0.956801    0.741275    0.737026    11.00000    0.02194    0.02205 =
         0.01861    0.00099    0.00514   -0.00093
AFIX  43
H15B  2    0.992286    0.807857    0.755978    11.00000   -1.20000
AFIX   0
C16B  1    0.792594    1.076838    0.503873    11.00000    0.02529    0.02224 =
         0.02876    0.00509    0.00589    0.00479
AFIX 137
H16D  2    0.774938    1.154796    0.466017    11.00000   -1.50000
H16E  2    0.782738    1.093744    0.553416    11.00000   -1.50000
H16F  2    0.771280    0.988803    0.478829    11.00000   -1.50000
AFIX   0
C17B  1    0.902418    1.197190    0.571900    11.00000    0.03206    0.01637 =
         0.02850    0.00166    0.00675    0.00064
AFIX 137
H17D  2    0.882680    1.281180    0.540294    11.00000   -1.50000
H17E  2    0.950893    1.194861    0.581955    11.00000   -1.50000
H17F  2    0.894934    1.199755    0.623668    11.00000   -1.50000
REM <hkl>
REM m25107.hkl
REM </hkl>
AFIX   0
HKLF 4 1 0 0 1 0 -1 0 1 0 0
REM  m25107 : space group P21/c
REM wR2 = 0.1001, GooF = S = 1.146, Restrained GooF = 1.146 for all data
REM R1 = 0.0381 for 6719 Fo > 4sig(Fo) and 0.0450 for all 7671 data
REM 406 parameters refined using 0 restraints
END
WGHT      0.0277      2.5364
REM Instructions for potential hydrogen bonds
HTAB O1A N3A_$1
HTAB C11A N2B
HTAB C14A Cl1A_$2
HTAB O1B N3B_$3
HTAB C14B Cl1B_$4
REM Highest difference peak  0.317,  deepest hole -0.237,  1-sigma level  0.048
Q1    1   0.8876  0.9044  0.6045  11.00000  0.05    0.32
Q2    1   0.8898  0.8646  0.5419  11.00000  0.05    0.31
Q3    1   0.6012  0.2281  0.6041  11.00000  0.05    0.28
Q4    1   0.6095  0.1070  0.6322  11.00000  0.05    0.27
Q5    1   0.9010  0.7528  0.5144  11.00000  0.05    0.27
;
_shelx_res_checksum              44222
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
Cl Cl1A 0.68175(2) 0.71920(4) 0.40138(2) 0.02457(10) Uani d 1 . .
O O1A 0.52795(5) 0.05539(12) 0.62641(7) 0.0196(2) Uani d 1 . .
H H1A 0.5127(4) -0.008(2) 0.6496(11) 0.029 Uiso calc 1 . .
N N1A 0.60358(7) 0.20248(14) 0.77571(8) 0.0195(3) Uani d 1 . .
N N2A 0.64966(7) 0.30544(16) 0.80922(9) 0.0277(3) Uani d 1 . .
N N3A 0.54519(7) 0.37624(15) 0.79895(9) 0.0252(3) Uani d 1 . .
C C1A 0.59973(7) 0.05243(16) 0.65730(9) 0.0172(3) Uani d 1 . .
C C2A 0.62713(8) -0.08738(16) 0.63359(10) 0.0197(3) Uani d 1 . .
C C3A 0.61181(10) -0.06495(18) 0.54219(10) 0.0268(4) Uani d 1 . .
H H3AA 0.645341 -0.114896 0.524671 0.032 Uiso calc 1 . .
H H3AB 0.566442 -0.101316 0.510573 0.032 Uiso calc 1 . .
C C4A 0.61530(9) 0.09397(18) 0.52911(10) 0.0234(3) Uani d 1 . .
H H4AA 0.573718 0.126703 0.486173 0.028 Uiso calc 1 . .
H H4AB 0.654268 0.116655 0.512683 0.028 Uiso calc 1 . .
C C5A 0.62298(8) 0.16560(16) 0.61033(9) 0.0185(3) Uani d 1 . .
H H5A 0.671963 0.183740 0.639758 0.022 Uiso calc 1 . .
C C6A 0.58581(9) 0.30658(17) 0.59845(10) 0.0230(3) Uani d 1 . .
H H6AA 0.536953 0.290105 0.571100 0.028 Uiso calc 1 . .
H H6AB 0.592595 0.348816 0.652054 0.028 Uiso calc 1 . .
C C7A 0.61005(8) 0.40847(16) 0.54868(10) 0.0198(3) Uani d 1 . .
C C8A 0.56811(8) 0.45113(17) 0.47216(10) 0.0207(3) Uani d 1 . .
H H8A 0.523805 0.413879 0.450445 0.025 Uiso calc 1 . .
C C9A 0.58951(8) 0.54694(17) 0.42676(10) 0.0213(3) Uani d 1 . .
H H9A 0.560076 0.575885 0.374879 0.026 Uiso calc 1 . .
C C10A 0.65406(8) 0.59929(16) 0.45817(9) 0.0196(3) Uani d 1 . .
C C11A 0.69756(8) 0.55970(17) 0.53428(10) 0.0215(3) Uani d 1 . .
H H11A 0.741887 0.596966 0.555497 0.026 Uiso calc 1 . .
C C12A 0.67496(8) 0.46467(17) 0.57866(10) 0.0221(3) Uani d 1 . .
H H12A 0.704390 0.437069 0.630823 0.027 Uiso calc 1 . .
C C13A 0.62454(8) 0.07077(17) 0.74931(9) 0.0207(3) Uani d 1 . .
H H13A 0.607522 -0.008482 0.773112 0.025 Uiso calc 1 . .
H H13B 0.674336 0.066043 0.770581 0.025 Uiso calc 1 . .
C C14A 0.61194(9) 0.40646(19) 0.82161(11) 0.0285(4) Uani d 1 . .
H H14A 0.630073 0.494312 0.844747 0.034 Uiso calc 1 . .
C C15A 0.54260(8) 0.24617(18) 0.77086(10) 0.0223(3) Uani d 1 . .
H H15A 0.502680 0.191605 0.750096 0.027 Uiso calc 1 . .
C C16A 0.70333(8) -0.10486(18) 0.67767(11) 0.0249(3) Uani d 1 . .
H H16A 0.719344 -0.186311 0.655534 0.037 Uiso calc 1 . .
H H16B 0.712545 -0.119355 0.735586 0.037 Uiso calc 1 . .
H H16C 0.726673 -0.020057 0.670003 0.037 Uiso calc 1 . .
C C17A 0.59222(9) -0.21937(17) 0.64933(11) 0.0254(3) Uani d 1 . .
H H17A 0.607908 -0.301802 0.627642 0.038 Uiso calc 1 . .
H H17B 0.543382 -0.209774 0.622694 0.038 Uiso calc 1 . .
H H17C 0.603015 -0.231026 0.707740 0.038 Uiso calc 1 . .
Cl Cl1B 0.81854(2) 0.26865(4) 0.24588(2) 0.02863(11) Uani d 1 . .
O O1B 0.96960(5) 0.92837(12) 0.60315(7) 0.0201(2) Uani d 1 . .
H H1B 0.9829(3) 0.993(2) 0.6401(13) 0.030 Uiso calc 1 . .
N N1B 0.89595(7) 0.76902(14) 0.68325(8) 0.0192(3) Uani d 1 . .
N N2B 0.85737(7) 0.65081(16) 0.66925(9) 0.0288(3) Uani d 1 . .
N N3B 0.96104(7) 0.60789(15) 0.76048(9) 0.0252(3) Uani d 1 . .
C C1B 0.89788(7) 0.92607(16) 0.57054(9) 0.0170(3) Uani d 1 . .
C C2B 0.86934(8) 1.06611(16) 0.52487(10) 0.0203(3) Uani d 1 . .
C C3B 0.88597(9) 1.04776(18) 0.44722(10) 0.0261(4) Uani d 1 . .
H H3BA 0.856431 1.107926 0.403284 0.031 Uiso calc 1 . .
H H3BB 0.933450 1.073313 0.457056 0.031 Uiso calc 1 . .
C C4B 0.87378(10) 0.89232(19) 0.42460(10) 0.0302(4) Uani d 1 . .
H H4BA 0.908484 0.856557 0.403812 0.036 Uiso calc 1 . .
H H4BB 0.828929 0.879158 0.382263 0.036 Uiso calc 1 . .
C C5B 0.87770(8) 0.81331(16) 0.50303(9) 0.0192(3) Uani d 1 . .
H H5B 0.831491 0.779048 0.496496 0.023 Uiso calc 1 . .
C C6B 0.92474(8) 0.68569(17) 0.51927(10) 0.0218(3) Uani d 1 . .
H H6BA 0.970392 0.716866 0.523445 0.026 Uiso calc 1 . .
H H6BB 0.927925 0.642304 0.571523 0.026 Uiso calc 1 . .
C C7B 0.89944(8) 0.57752(16) 0.45240(9) 0.0195(3) Uani d 1 . .
C C8B 0.93632(8) 0.54384(17) 0.40351(10) 0.0213(3) Uani d 1 . .
H H8B 0.978630 0.587934 0.413145 0.026 Uiso calc 1 . .
C C9B 0.91278(8) 0.44719(17) 0.34086(10) 0.0220(3) Uani d 1 . .
H H9B 0.938695 0.424459 0.308174 0.026 Uiso calc 1 . .
C C10B 0.85096(8) 0.38482(17) 0.32705(9) 0.0211(3) Uani d 1 . .
C C11B 0.81342(8) 0.41252(17) 0.37572(10) 0.0213(3) Uani d 1 . .
H H11B 0.771604 0.366651 0.366632 0.026 Uiso calc 1 . .
C C12B 0.83852(8) 0.50919(17) 0.43823(10) 0.0211(3) Uani d 1 . .
H H12B 0.813303 0.529015 0.472143 0.025 Uiso calc 1 . .
C C13B 0.87017(8) 0.89825(17) 0.63853(9) 0.0198(3) Uani d 1 . .
H H13C 0.881943 0.978517 0.676690 0.024 Uiso calc 1 . .
H H13D 0.820441 0.892691 0.614957 0.024 Uiso calc 1 . .
C C14B 0.89867(9) 0.55898(19) 0.71736(11) 0.0308(4) Uani d 1 . .
H H14B 0.885667 0.464548 0.721624 0.037 Uiso calc 1 . .
C C15B 0.95680(8) 0.74128(17) 0.73703(9) 0.0214(3) Uani d 1 . .
H H15B 0.992286 0.807857 0.755978 0.026 Uiso calc 1 . .
C C16B 0.79259(8) 1.07684(18) 0.50387(11) 0.0264(4) Uani d 1 . .
H H16D 0.774938 1.154796 0.466017 0.040 Uiso calc 1 . .
H H16E 0.782738 1.093744 0.553416 0.040 Uiso calc 1 . .
H H16F 0.771280 0.988803 0.478829 0.040 Uiso calc 1 . .
C C17B 0.90242(9) 1.19719(17) 0.57190(11) 0.0267(4) Uani d 1 . .
H H17D 0.882680 1.281180 0.540294 0.040 Uiso calc 1 . .
H H17E 0.950893 1.194861 0.581955 0.040 Uiso calc 1 . .
H H17F 0.894934 1.199755 0.623668 0.040 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
Cl1A 0.0309(2) 0.01992(19) 0.0269(2) -0.00292(15) 0.01513(16) 0.00167(15)
O1A 0.0175(5) 0.0193(6) 0.0224(5) -0.0014(4) 0.0075(4) 0.0021(4)
N1A 0.0222(7) 0.0195(7) 0.0175(6) 0.0002(5) 0.0076(5) -0.0022(5)
N2A 0.0254(7) 0.0280(8) 0.0289(8) -0.0042(6) 0.0086(6) -0.0110(6)
N3A 0.0281(7) 0.0237(7) 0.0265(7) 0.0016(6) 0.0129(6) -0.0043(6)
C1A 0.0165(7) 0.0167(7) 0.0187(7) -0.0001(6) 0.0066(6) -0.0013(6)
C2A 0.0224(8) 0.0165(7) 0.0214(8) -0.0004(6) 0.0091(6) -0.0033(6)
C3A 0.0369(10) 0.0215(8) 0.0222(8) 0.0004(7) 0.0106(7) -0.0044(7)
C4A 0.0290(9) 0.0237(8) 0.0205(8) 0.0002(7) 0.0125(7) -0.0015(6)
C5A 0.0203(7) 0.0170(7) 0.0199(7) -0.0012(6) 0.0093(6) -0.0004(6)
C6A 0.0276(8) 0.0202(8) 0.0262(8) 0.0019(6) 0.0155(7) 0.0020(6)
C7A 0.0234(8) 0.0160(7) 0.0231(8) 0.0022(6) 0.0121(6) -0.0009(6)
C8A 0.0203(7) 0.0201(8) 0.0230(8) -0.0023(6) 0.0092(6) -0.0033(6)
C9A 0.0221(8) 0.0227(8) 0.0191(7) 0.0019(6) 0.0073(6) -0.0003(6)
C10A 0.0249(8) 0.0155(7) 0.0217(7) -0.0010(6) 0.0121(6) -0.0010(6)
C11A 0.0198(7) 0.0214(8) 0.0234(8) -0.0019(6) 0.0078(6) -0.0033(6)
C12A 0.0240(8) 0.0211(8) 0.0201(7) 0.0029(6) 0.0064(6) 0.0001(6)
C13A 0.0230(8) 0.0186(8) 0.0203(7) 0.0047(6) 0.0072(6) -0.0009(6)
C14A 0.0320(9) 0.0247(9) 0.0305(9) -0.0032(7) 0.0133(8) -0.0100(7)
C15A 0.0231(8) 0.0234(8) 0.0226(8) 0.0006(6) 0.0108(6) -0.0018(6)
C16A 0.0231(8) 0.0209(8) 0.0322(9) 0.0016(6) 0.0117(7) -0.0035(7)
C17A 0.0271(8) 0.0175(8) 0.0330(9) -0.0017(6) 0.0124(7) -0.0030(7)
Cl1B 0.0338(2) 0.0224(2) 0.0239(2) 0.00359(17) 0.00284(16) -0.00667(16)
O1B 0.0182(5) 0.0196(6) 0.0208(5) -0.0008(4) 0.0048(4) -0.0024(4)
N1B 0.0215(6) 0.0175(6) 0.0188(6) -0.0008(5) 0.0073(5) 0.0014(5)
N2B 0.0233(7) 0.0231(7) 0.0361(8) -0.0051(6) 0.0055(6) 0.0065(6)
N3B 0.0261(7) 0.0231(7) 0.0251(7) 0.0007(6) 0.0074(6) 0.0065(6)
C1B 0.0169(7) 0.0158(7) 0.0180(7) 0.0006(6) 0.0057(6) 0.0006(6)
C2B 0.0235(8) 0.0158(7) 0.0209(7) 0.0014(6) 0.0070(6) 0.0027(6)
C3B 0.0363(10) 0.0207(8) 0.0224(8) 0.0021(7) 0.0117(7) 0.0048(7)
C4B 0.0478(11) 0.0230(9) 0.0185(8) 0.0039(8) 0.0102(8) 0.0015(7)
C5B 0.0208(7) 0.0178(7) 0.0180(7) -0.0002(6) 0.0054(6) -0.0009(6)
C6B 0.0235(8) 0.0195(8) 0.0199(7) 0.0026(6) 0.0043(6) -0.0029(6)
C7B 0.0237(8) 0.0165(7) 0.0165(7) 0.0037(6) 0.0048(6) 0.0014(6)
C8B 0.0204(7) 0.0208(8) 0.0217(8) 0.0013(6) 0.0062(6) 0.0016(6)
C9B 0.0250(8) 0.0224(8) 0.0195(7) 0.0053(6) 0.0089(6) 0.0006(6)
C10B 0.0259(8) 0.0161(7) 0.0176(7) 0.0040(6) 0.0030(6) -0.0006(6)
C11B 0.0216(8) 0.0170(7) 0.0233(8) 0.0017(6) 0.0055(6) 0.0019(6)
C12B 0.0236(8) 0.0201(8) 0.0209(7) 0.0046(6) 0.0093(6) 0.0020(6)
C13B 0.0215(7) 0.0179(7) 0.0201(7) 0.0032(6) 0.0075(6) 0.0022(6)
C14B 0.0296(9) 0.0225(9) 0.0369(10) -0.0032(7) 0.0074(8) 0.0092(7)
C15B 0.0219(8) 0.0220(8) 0.0186(7) -0.0009(6) 0.0051(6) 0.0010(6)
C16B 0.0253(8) 0.0222(8) 0.0288(9) 0.0048(7) 0.0059(7) 0.0051(7)
C17B 0.0321(9) 0.0164(8) 0.0285(9) 0.0006(7) 0.0068(7) 0.0017(7)
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1A O1A H1A . . 109.5 ?
C15A N1A N2A . . 109.64(13) ?
C15A N1A C13A . . 130.13(14) ?
N2A N1A C13A . . 120.20(13) ?
C14A N2A N1A . . 102.20(14) ?
C15A N3A C14A . . 102.11(14) ?
O1A C1A C13A . . 109.12(12) ?
O1A C1A C5A . . 106.28(12) ?
C13A C1A C5A . . 115.75(13) ?
O1A C1A C2A . . 111.16(12) ?
C13A C1A C2A . . 110.99(12) ?
C5A C1A C2A . . 103.38(12) ?
C17A C2A C16A . . 107.99(13) ?
C17A C2A C3A . . 111.36(14) ?
C16A C2A C3A . . 110.06(13) ?
C17A C2A C1A . . 113.57(13) ?
C16A C2A C1A . . 112.29(13) ?
C3A C2A C1A . . 101.50(12) ?
C4A C3A C2A . . 106.83(13) ?
C4A C3A H3AA . . 110.4 ?
C2A C3A H3AA . . 110.4 ?
C4A C3A H3AB . . 110.4 ?
C2A C3A H3AB . . 110.4 ?
H3AA C3A H3AB . . 108.6 ?
C3A C4A C5A . . 106.87(13) ?
C3A C4A H4AA . . 110.3 ?
C5A C4A H4AA . . 110.3 ?
C3A C4A H4AB . . 110.3 ?
C5A C4A H4AB . . 110.3 ?
H4AA C4A H4AB . . 108.6 ?
C6A C5A C1A . . 116.03(12) ?
C6A C5A C4A . . 112.17(13) ?
C1A C5A C4A . . 103.95(12) ?
C6A C5A H5A . . 108.1 ?
C1A C5A H5A . . 108.1 ?
C4A C5A H5A . . 108.1 ?
C7A C6A C5A . . 112.14(13) ?
C7A C6A H6AA . . 109.2 ?
C5A C6A H6AA . . 109.2 ?
C7A C6A H6AB . . 109.2 ?
C5A C6A H6AB . . 109.2 ?
H6AA C6A H6AB . . 107.9 ?
C8A C7A C12A . . 117.79(15) ?
C8A C7A C6A . . 121.18(15) ?
C12A C7A C6A . . 121.02(15) ?
C9A C8A C7A . . 121.54(15) ?
C9A C8A H8A . . 119.2 ?
C7A C8A H8A . . 119.2 ?
C10A C9A C8A . . 118.95(15) ?
C10A C9A H9A . . 120.5 ?
C8A C9A H9A . . 120.5 ?
C9A C10A C11A . . 121.41(15) ?
C9A C10A Cl1A . . 119.39(12) ?
C11A C10A Cl1A . . 119.20(12) ?
C12A C11A C10A . . 118.61(15) ?
C12A C11A H11A . . 120.7 ?
C10A C11A H11A . . 120.7 ?
C11A C12A C7A . . 121.69(15) ?
C11A C12A H12A . . 119.2 ?
C7A C12A H12A . . 119.2 ?
N1A C13A C1A . . 113.96(13) ?
N1A C13A H13A . . 108.8 ?
C1A C13A H13A . . 108.8 ?
N1A C13A H13B . . 108.8 ?
C1A C13A H13B . . 108.8 ?
H13A C13A H13B . . 107.7 ?
N2A C14A N3A . . 115.29(15) ?
N2A C14A H14A . . 122.4 ?
N3A C14A H14A . . 122.4 ?
N3A C15A N1A . . 110.76(15) ?
N3A C15A H15A . . 124.6 ?
N1A C15A H15A . . 124.6 ?
C2A C16A H16A . . 109.5 ?
C2A C16A H16B . . 109.5 ?
H16A C16A H16B . . 109.5 ?
C2A C16A H16C . . 109.5 ?
H16A C16A H16C . . 109.5 ?
H16B C16A H16C . . 109.5 ?
C2A C17A H17A . . 109.5 ?
C2A C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
C2A C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
C1B O1B H1B . . 109.5 ?
C15B N1B N2B . . 109.64(13) ?
C15B N1B C13B . . 129.60(14) ?
N2B N1B C13B . . 120.66(13) ?
C14B N2B N1B . . 102.09(14) ?
C15B N3B C14B . . 101.93(14) ?
O1B C1B C13B . . 109.52(12) ?
O1B C1B C5B . . 106.86(12) ?
C13B C1B C5B . . 113.83(13) ?
O1B C1B C2B . . 111.13(12) ?
C13B C1B C2B . . 111.39(12) ?
C5B C1B C2B . . 103.94(12) ?
C17B C2B C3B . . 111.82(14) ?
C17B C2B C16B . . 108.81(14) ?
C3B C2B C16B . . 110.20(14) ?
C17B C2B C1B . . 113.23(13) ?
C3B C2B C1B . . 101.17(12) ?
C16B C2B C1B . . 111.46(13) ?
C4B C3B C2B . . 105.74(13) ?
C4B C3B H3BA . . 110.6 ?
C2B C3B H3BA . . 110.6 ?
C4B C3B H3BB . . 110.6 ?
C2B C3B H3BB . . 110.6 ?
H3BA C3B H3BB . . 108.7 ?
C3B C4B C5B . . 106.52(13) ?
C3B C4B H4BA . . 110.4 ?
C5B C4B H4BA . . 110.4 ?
C3B C4B H4BB . . 110.4 ?
C5B C4B H4BB . . 110.4 ?
H4BA C4B H4BB . . 108.6 ?
C6B C5B C1B . . 114.73(13) ?
C6B C5B C4B . . 112.25(13) ?
C1B C5B C4B . . 105.34(13) ?
C6B C5B H5B . . 108.1 ?
C1B C5B H5B . . 108.1 ?
C4B C5B H5B . . 108.1 ?
C7B C6B C5B . . 111.25(13) ?
C7B C6B H6BA . . 109.4 ?
C5B C6B H6BA . . 109.4 ?
C7B C6B H6BB . . 109.4 ?
C5B C6B H6BB . . 109.4 ?
H6BA C6B H6BB . . 108.0 ?
C12B C7B C8B . . 118.08(15) ?
C12B C7B C6B . . 120.77(14) ?
C8B C7B C6B . . 121.14(15) ?
C9B C8B C7B . . 121.52(15) ?
C9B C8B H8B . . 119.2 ?
C7B C8B H8B . . 119.2 ?
C10B C9B C8B . . 118.66(15) ?
C10B C9B H9B . . 120.7 ?
C8B C9B H9B . . 120.7 ?
C9B C10B C11B . . 121.67(15) ?
C9B C10B Cl1B . . 119.56(12) ?
C11B C10B Cl1B . . 118.77(13) ?
C10B C11B C12B . . 118.28(15) ?
C10B C11B H11B . . 120.9 ?
C12B C11B H11B . . 120.9 ?
C7B C12B C11B . . 121.73(15) ?
C7B C12B H12B . . 119.1 ?
C11B C12B H12B . . 119.1 ?
N1B C13B C1B . . 113.25(13) ?
N1B C13B H13C . . 108.9 ?
C1B C13B H13C . . 108.9 ?
N1B C13B H13D . . 108.9 ?
C1B C13B H13D . . 108.9 ?
H13C C13B H13D . . 107.7 ?
N2B C14B N3B . . 115.61(16) ?
N2B C14B H14B . . 122.2 ?
N3B C14B H14B . . 122.2 ?
N3B C15B N1B . . 110.73(15) ?
N3B C15B H15B . . 124.6 ?
N1B C15B H15B . . 124.6 ?
C2B C16B H16D . . 109.5 ?
C2B C16B H16E . . 109.5 ?
H16D C16B H16E . . 109.5 ?
C2B C16B H16F . . 109.5 ?
H16D C16B H16F . . 109.5 ?
H16E C16B H16F . . 109.5 ?
C2B C17B H17D . . 109.5 ?
C2B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
C2B C17B H17F . . 109.5 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 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
Cl1A C10A . 1.7490(16) ?
O1A C1A . 1.4259(18) ?
O1A H1A . 0.86(2) ?
N1A C15A . 1.332(2) ?
N1A N2A . 1.3631(19) ?
N1A C13A . 1.459(2) ?
N2A C14A . 1.316(2) ?
N3A C15A . 1.326(2) ?
N3A C14A . 1.360(2) ?
C1A C13A . 1.530(2) ?
C1A C5A . 1.540(2) ?
C1A C2A . 1.565(2) ?
C2A C17A . 1.531(2) ?
C2A C16A . 1.537(2) ?
C2A C3A . 1.543(2) ?
C3A C4A . 1.535(2) ?
C3A H3AA . 0.9900 ?
C3A H3AB . 0.9900 ?
C4A C5A . 1.542(2) ?
C4A H4AA . 0.9900 ?
C4A H4AB . 0.9900 ?
C5A C6A . 1.532(2) ?
C5A H5A . 1.0000 ?
C6A C7A . 1.513(2) ?
C6A H6AA . 0.9900 ?
C6A H6AB . 0.9900 ?
C7A C8A . 1.391(2) ?
C7A C12A . 1.396(2) ?
C8A C9A . 1.390(2) ?
C8A H8A . 0.9500 ?
C9A C10A . 1.377(2) ?
C9A H9A . 0.9500 ?
C10A C11A . 1.388(2) ?
C11A C12A . 1.386(2) ?
C11A H11A . 0.9500 ?
C12A H12A . 0.9500 ?
C13A H13A . 0.9900 ?
C13A H13B . 0.9900 ?
C14A H14A . 0.9500 ?
C15A H15A . 0.9500 ?
C16A H16A . 0.9800 ?
C16A H16B . 0.9800 ?
C16A H16C . 0.9800 ?
C17A H17A . 0.9800 ?
C17A H17B . 0.9800 ?
C17A H17C . 0.9800 ?
Cl1B C10B . 1.7473(16) ?
O1B C1B . 1.4250(18) ?
O1B H1B . 0.87(2) ?
N1B C15B . 1.333(2) ?
N1B N2B . 1.3610(19) ?
N1B C13B . 1.459(2) ?
N2B C14B . 1.315(2) ?
N3B C15B . 1.327(2) ?
N3B C14B . 1.356(2) ?
C1B C13B . 1.532(2) ?
C1B C5B . 1.547(2) ?
C1B C2B . 1.564(2) ?
C2B C17B . 1.525(2) ?
C2B C3B . 1.539(2) ?
C2B C16B . 1.540(2) ?
C3B C4B . 1.529(2) ?
C3B H3BA . 0.9900 ?
C3B H3BB . 0.9900 ?
C4B C5B . 1.550(2) ?
C4B H4BA . 0.9900 ?
C4B H4BB . 0.9900 ?
C5B C6B . 1.533(2) ?
C5B H5B . 1.0000 ?
C6B C7B . 1.514(2) ?
C6B H6BA . 0.9900 ?
C6B H6BB . 0.9900 ?
C7B C12B . 1.388(2) ?
C7B C8B . 1.389(2) ?
C8B C9B . 1.389(2) ?
C8B H8B . 0.9500 ?
C9B C10B . 1.380(2) ?
C9B H9B . 0.9500 ?
C10B C11B . 1.385(2) ?
C11B C12B . 1.390(2) ?
C11B H11B . 0.9500 ?
C12B H12B . 0.9500 ?
C13B H13C . 0.9900 ?
C13B H13D . 0.9900 ?
C14B H14B . 0.9500 ?
C15B H15B . 0.9500 ?
C16B H16D . 0.9800 ?
C16B H16E . 0.9800 ?
C16B H16F . 0.9800 ?
C17B H17D . 0.9800 ?
C17B H17E . 0.9800 ?
C17B H17F . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1A H1A N3A 2_646 0.86 2.08 2.9097(18) 164.3 yes
C11A H11A N2B . 0.95 2.62 3.500(2) 155.0 yes
C14A H14A Cl1A 4_576 0.95 2.98 3.9223(18) 174.5 yes
O1B H1B N3B 2_756 0.87 2.05 2.8956(18) 162.8 yes
C14B H14B Cl1B 4_566 0.95 2.75 3.6665(18) 162.8 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
C15A N1A N2A C14A . . . . -0.61(18) ?
C13A N1A N2A C14A . . . . 177.59(14) ?
O1A C1A C2A C17A . . . . -47.47(17) ?
C13A C1A C2A C17A . . . . 74.17(17) ?
C5A C1A C2A C17A . . . . -161.11(13) ?
O1A C1A C2A C16A . . . . -170.35(13) ?
C13A C1A C2A C16A . . . . -48.71(17) ?
C5A C1A C2A C16A . . . . 76.01(15) ?
O1A C1A C2A C3A . . . . 72.15(15) ?
C13A C1A C2A C3A . . . . -166.21(13) ?
C5A C1A C2A C3A . . . . -41.49(15) ?
C17A C2A C3A C4A . . . . 151.19(14) ?
C16A C2A C3A C4A . . . . -89.09(16) ?
C1A C2A C3A C4A . . . . 30.01(17) ?
C2A C3A C4A C5A . . . . -7.56(18) ?
O1A C1A C5A C6A . . . . 43.87(17) ?
C13A C1A C5A C6A . . . . -77.44(17) ?
C2A C1A C5A C6A . . . . 161.00(13) ?
O1A C1A C5A C4A . . . . -79.78(14) ?
C13A C1A C5A C4A . . . . 158.91(13) ?
C2A C1A C5A C4A . . . . 37.35(15) ?
C3A C4A C5A C6A . . . . -144.71(14) ?
C3A C4A C5A C1A . . . . -18.58(17) ?
C1A C5A C6A C7A . . . . -177.53(13) ?
C4A C5A C6A C7A . . . . -58.26(18) ?
C5A C6A C7A C8A . . . . 113.52(17) ?
C5A C6A C7A C12A . . . . -67.59(19) ?
C12A C7A C8A C9A . . . . -0.3(2) ?
C6A C7A C8A C9A . . . . 178.62(14) ?
C7A C8A C9A C10A . . . . 0.8(2) ?
C8A C9A C10A C11A . . . . -0.8(2) ?
C8A C9A C10A Cl1A . . . . 179.64(12) ?
C9A C10A C11A C12A . . . . 0.4(2) ?
Cl1A C10A C11A C12A . . . . 179.96(12) ?
C10A C11A C12A C7A . . . . 0.0(2) ?
C8A C7A C12A C11A . . . . -0.1(2) ?
C6A C7A C12A C11A . . . . -179.04(15) ?
C15A N1A C13A C1A . . . . 68.1(2) ?
N2A N1A C13A C1A . . . . -109.63(16) ?
O1A C1A C13A N1A . . . . -60.01(17) ?
C5A C1A C13A N1A . . . . 59.77(18) ?
C2A C1A C13A N1A . . . . 177.17(12) ?
N1A N2A C14A N3A . . . . 0.3(2) ?
C15A N3A C14A N2A . . . . 0.2(2) ?
C14A N3A C15A N1A . . . . -0.59(18) ?
N2A N1A C15A N3A . . . . 0.79(19) ?
C13A N1A C15A N3A . . . . -177.17(15) ?
C15B N1B N2B C14B . . . . 0.57(19) ?
C13B N1B N2B C14B . . . . 177.23(15) ?
O1B C1B C2B C17B . . . . -45.87(17) ?
C13B C1B C2B C17B . . . . 76.54(17) ?
C5B C1B C2B C17B . . . . -160.47(13) ?
O1B C1B C2B C3B . . . . 73.94(15) ?
C13B C1B C2B C3B . . . . -163.65(13) ?
C5B C1B C2B C3B . . . . -40.67(15) ?
O1B C1B C2B C16B . . . . -168.95(13) ?
C13B C1B C2B C16B . . . . -46.53(17) ?
C5B C1B C2B C16B . . . . 76.45(15) ?
C17B C2B C3B C4B . . . . 159.06(14) ?
C16B C2B C3B C4B . . . . -79.78(17) ?
C1B C2B C3B C4B . . . . 38.25(17) ?
C2B C3B C4B C5B . . . . -21.50(19) ?
O1B C1B C5B C6B . . . . 34.43(17) ?
C13B C1B C5B C6B . . . . -86.60(16) ?
C2B C1B C5B C6B . . . . 152.03(13) ?
O1B C1B C5B C4B . . . . -89.54(15) ?
C13B C1B C5B C4B . . . . 149.44(14) ?
C2B C1B C5B C4B . . . . 28.07(16) ?
C3B C4B C5B C6B . . . . -129.92(15) ?
C3B C4B C5B C1B . . . . -4.40(18) ?
C1B C5B C6B C7B . . . . 177.16(13) ?
C4B C5B C6B C7B . . . . -62.64(18) ?
C5B C6B C7B C12B . . . . -63.93(19) ?
C5B C6B C7B C8B . . . . 116.02(16) ?
C12B C7B C8B C9B . . . . 1.5(2) ?
C6B C7B C8B C9B . . . . -178.49(15) ?
C7B C8B C9B C10B . . . . 0.6(2) ?
C8B C9B C10B C11B . . . . -2.4(2) ?
C8B C9B C10B Cl1B . . . . 177.23(12) ?
C9B C10B C11B C12B . . . . 2.0(2) ?
Cl1B C10B C11B C12B . . . . -177.58(12) ?
C8B C7B C12B C11B . . . . -1.8(2) ?
C6B C7B C12B C11B . . . . 178.13(14) ?
C10B C11B C12B C7B . . . . 0.1(2) ?
C15B N1B C13B C1B . . . . 73.5(2) ?
N2B N1B C13B C1B . . . . -102.44(17) ?
O1B C1B C13B N1B . . . . -56.18(17) ?
C5B C1B C13B N1B . . . . 63.35(17) ?
C2B C1B C13B N1B . . . . -179.52(12) ?
N1B N2B C14B N3B . . . . -0.8(2) ?
C15B N3B C14B N2B . . . . 0.7(2) ?
C14B N3B C15B N1B . . . . -0.28(18) ?
N2B N1B C15B N3B . . . . -0.19(19) ?
C13B N1B C15B N3B . . . . -176.45(15) ?