#------------------------------------------------------------------------------
#$Date: 2021-05-15 07:51:42 +0300 (Sat, 15 May 2021) $
#$Revision: 265248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243836.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_2243836
loop_
_publ_author_name
'Tojiboev, Akmaljon'
'Okmanov, Rasul'
'Englert, Ulli'
'Wang, Ruimin'
'Pan, Fangfang'
'Turgunov, Kambarali'
'Tashkhodjaev, Bakhodir'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 bis(6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-5-ium)
 tetrachloridozincate
;
_journal_coeditor_code           JQ2006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              629
_journal_page_last               633
_journal_paper_doi               10.1107/S2056989021004989
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '(C12 H15 N2)2 [Zn Cl4]'
_chemical_formula_moiety         '2(C12 H15 N2 +), Cl4 Zn 2-'
_chemical_formula_sum            'C24 H30 Cl4 N4 Zn'
_chemical_formula_weight         581.69
_chemical_name_systematic
;
Bis(6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-5-ium)
tetrachloridozincate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.642(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2910(13)
_cell_length_b                   15.682(2)
_cell_length_c                   17.275(2)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.46
_cell_measurement_theta_min      2.37
_cell_volume                     2504.8(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            170944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         54.792
_diffrn_reflns_theta_min         1.758
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         31478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0465P)^2^+0.1208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                21664
_reflns_number_total             31478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2006sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2504.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243836
_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   0.674
_shelx_estimated_absorpt_t_max   0.735
_shelx_hkl_file
;
  -1   0   0 0.23959 0.33226   1
  -1   0   0 -0.6800  0.1260   2
  -1   0   0 -0.6943  0.2120   3
  -1   0   0 -0.9246  0.1212   4
   1   0   0 -0.4088  0.2598   1
   1   0   0 -0.4919  0.1487   2
   1   0   0 -0.2871  0.1971   3
   1   0   0 -0.4719  0.2351   4
   2   0   0 541.960  12.813   2
   2   0   0 555.028  14.328   4
  -2   0   0 564.813  12.980   2
   2   0   0 527.900  14.943   1
   3   0   0 -0.9648  0.5056   4
  -3   0   0 -0.8774  0.7009   3
   3   0   0 -0.6699  0.7206   1
  -3   0   0 -0.2086  0.5057   2
  -4   0   0 5055.22  109.73   3
  -4   0   0 5322.22  102.24   2
   4   0   0 5169.57  104.93   4
   4   0   0 5214.43  106.65   1
  -5   0   0 0.06203 1.46413   3
   5   0   0 1.36155 1.78094   1
   5   0   0 2.89480 1.53584   4
  -5   0   0 0.40534 0.81649   2
   6   0   0 713.900  26.165   1
   6   0   0 705.347  23.700   4
  -6   0   0 751.468  20.567   2
  -6   0   0 704.393  27.720   3
   7   0   0 -0.1746  2.3942   1
  -7   0   0 1.33676 2.85598   3
  -7   0   0 -1.2130  0.8353   2
   7   0   0 0.28999 1.46841   4
  -8   0   0 381.183  22.271   3
   8   0   0 409.375  22.365   1
   8   0   0 423.097  19.105   4
   9   0   0 5.43007 4.25727   1
  -9   0   0 -1.0178  2.9412   3
   9   0   0 0.58193 1.89986   4
  10   0   0 293.670  21.486   1
 -10   0   0 278.676  21.363   3
 -11   0   0 2.63598 5.03954   3
 -11   0   0 0.53796 0.98452   9
  11   0   0 2.30767 4.65977   1
 -12   0   0 49.1013  5.1547   9
  12   0   0 51.7396 12.3382   1
  12   0   0 48.7737  4.6991   5
 -12   0   0 39.1143 11.3420   3
  13   0   0 1.71739 1.31558   5
 -13   0   0 3.43544 1.18372   9
  14   0   0 235.182  14.207   5
 -14   0   0 234.379  15.498   9
 -15   0   0 3.85348 2.50610   9
  15   0   0 4.11167 2.62441   5
 -16   0   0 104.272  11.452   9
  16   0   0 109.283  10.190   5
 -17   0   0 0.81248 2.51557   9
  17   0   0 -4.1037  1.9175   5
 -18   0   0 9.26473 4.23460   9
  18   0   0 20.2235  4.8321   5
  19   0   0 -1.9300  1.8764   5
 -19   0   0 3.17161 2.45704   9
 -20   0   0 2.73496 1.98915   9
 -21   0   0 -1.6112  1.6838   9
   0  -1   0 -0.3102  0.0525   3
   0  -1   0 -0.2932  0.0601   1
   0  -1   0 -0.1731  0.0997   2
   0  -1   0 0.09945 0.16793   4
   0   1   0 -0.3018  0.0712   4
   0   1   0 0.03473 0.15324   1
   0   1   0 -0.1631  0.0917   2
   0   1   0 -0.2586  0.0502   3
  -1  -1   0 45.3212  2.5657   3
   1  -1   0 45.8745  2.6480   1
   1  -1   0 44.9123  1.7993   2
   1  -1   0 37.9326  2.3807   3
  -1  -1   0 40.7293  2.1473   1
   1  -1   0 45.1652  2.3531   4
  -1  -1   0 41.3275  2.2438   2
  -1   1   0 45.4905  1.8036   2
   1   1   0 47.0389  2.5177   4
  -1   1   0 40.4235  2.4900   3
   1   1   0 37.1895  2.1116   1
  -1   1   0 34.2930  2.0607   4
   2  -1   0 1583.25   31.22   2
   2  -1   0 1438.42   34.05   1
  -2  -1   0 1548.99   35.21   3
  -2  -1   0 1522.99   32.50   2
   2  -1   0 1586.13   33.30   4
   2   1   0 1575.06   33.50   4
  -2   1   0 1594.80   31.37   2
   2   1   0 1516.48   33.31   1
  -2   1   0 1575.46   35.48   3
  -3  -1   0 171.651   6.837   2
  -3  -1   0 180.270   9.116   3
   3  -1   0 185.901   7.876   4
   3  -1   0 183.746   8.866   1
  -3   1   0 184.924   9.271   3
   3   1   0 182.734   7.947   4
  -3   1   0 194.918   6.370   2
   3   1   0 181.626   8.404   1
  -4  -1   0 557.946  20.220   3
  -4  -1   0 565.451  16.079   2
   4  -1   0 563.899  19.515   1
   4  -1   0 580.960  17.869   4
  -4   1   0 610.723  15.264   2
   4   1   0 556.294  19.004   1
  -4   1   0 560.870  20.408   3
   4   1   0 558.560  17.818   4
   5  -1   0 33.1668  5.8014   1
   5  -1   0 28.8359  4.5767   4
  -5  -1   0 24.6795  3.4544   2
  -5  -1   0 22.1891  4.7818   3
   5   1   0 21.3753  4.5420   1
  -5   1   0 23.8031  3.1410   2
   5   1   0 25.5346  4.3119   4
  -5   1   0 19.2483  4.5151   3
   6  -1   0 203.733  13.458   1
  -6  -1   0 236.804  14.749   3
   6  -1   0 240.085  12.211   4
  -6  -1   0 262.767  10.734   2
   6   1   0 240.276  12.447   4
   6   1   0 256.403  14.481   1
  -6   1   0 238.030  14.878   3
  -6   1   0 241.092   9.570   2
   7  -1   0 2.36087 2.89992   1
  -7  -1   0 4.64510 3.68982   3
   7  -1   0 6.29229 2.38122   4
  -7  -1   0 5.20157 1.70749   2
   7   1   0 0.54902 1.98113   4
  -7   1   0 3.91990 3.36534   3
  -7   1   0 2.07870 1.13433   2
   7   1   0 4.10358 2.95715   1
   8  -1   0 168.974  14.340   1
   8  -1   0 173.923  11.630   4
  -8  -1   0 164.743  14.315   3
   8   1   0 130.355  14.707   1
  -8   1   0 172.297  14.515   3
   8   1   0 165.502  11.579   4
  -9  -1   0 7.30114 4.74143   3
   9  -1   0 6.52826 4.57788   1
   9  -1   0 8.82603 3.29637   4
   9   1   0 9.36823 3.52336   4
  -9   1   0 5.19688 4.25225   3
   9   1   0 8.17433 4.84407   1
  10  -1   0 243.604  19.647   1
 -10  -1   0 220.268  18.960   3
  10   1   0 236.471  19.243   1
 -10   1   0 226.126  19.247   3
 -11  -1   0 3.86448 5.05925   3
  11  -1   0 2.24892 4.73311   1
 -11   1   0 2.41470 4.84799   3
  11   1   0 1.04003 5.32900   1
 -11   1   0 0.06399 0.91387   9
 -12  -1   0 139.775   9.695   9
  12  -1   0 138.958   9.096   5
 -12  -1   0 117.789   7.529   8
  12  -1   0 141.725  19.792   1
 -12  -1   0 129.867  19.043   3
  12   1   0 138.334   8.877   5
 -12   1   0 138.507   9.753   9
 -12   1   0 128.715  19.430   3
  12   1   0 132.250  19.016   1
  13  -1   0 51.7935  7.1884   5
 -13  -1   0 43.0930  3.7418   8
 -13  -1   0 40.6420  6.5134   9
 -13   1   0 51.6879  7.8514   9
  13   1   0 35.8952  5.6504   5
  14  -1   0 50.0036  7.8265   5
 -14  -1   0 40.9682  3.8451   8
 -14  -1   0 49.0387  8.2847   9
  14   1   0 52.4448  7.5912   5
 -14   1   0 39.5944  7.3495   9
 -15  -1   0 1.55325 2.58224   9
  15  -1   0 2.53230 2.79520   5
  15   1   0 4.98387 2.62969   5
 -15   1   0 4.79283 3.09111   9
  16  -1   0 2.91238 2.85439   5
 -16  -1   0 -0.6589  2.5129   9
 -16   1   0 1.58285 3.26214   9
  16   1   0 5.14899 2.42784   5
  17  -1   0 4.05570 3.24566   5
 -17  -1   0 3.92040 3.36165   9
  17   1   0 6.64869 2.88363   5
 -17   1   0 8.30086 4.24272   9
 -18  -1   0 30.2860  7.3619   9
  18  -1   0 35.3738  6.8631   5
 -18   1   0 33.6227  7.9577   9
  18   1   0 35.1973  6.1672   5
 -19  -1   0 1.24242 2.13309   9
  19  -1   0 -0.8009  2.3615   5
  19   1   0 1.05052 1.78778   5
 -19   1   0 4.15802 2.36619   9
 -20  -1   0 3.32201 2.12889   9
  20  -1   0 -0.4674  1.7757   5
 -20   1   0 1.65308 2.08306   9
 -21  -1   0 -1.5588  1.6369   9
 -21   1   0 -1.4904  1.7108   9
   0  -2   0 176.115   5.427   1
   0  -2   0 171.467   4.708   3
   0  -2   0 189.280   5.961   2
   0   2   0 175.447   5.930   4
   0   2   0 182.422   4.734   3
   1  -2   0 1731.04   36.14   1
  -1  -2   0 1751.55   35.85   3
   1  -2   0 1755.64   34.94   2
  -1  -2   0 1714.48   36.49   2
   1   2   0 1736.40   35.72   3
  -1   2   0 1835.54   35.02   2
  -1   2   0 1673.26   35.77   4
   1   2   0 1666.46   34.65   1
  -1   2   0 1620.22   36.15   3
   1   2   0 1865.53   36.90   4
   2  -2   0 386.115   9.905   2
  -2  -2   0 401.696  12.615   3
  -2  -2   0 374.170  11.514   2
   2  -2   0 399.200  10.019   2
   2  -2   0 400.133  12.987   1
   2  -2   0 413.406  11.943   4
   2   2   0 388.808  12.143   4
  -2   2   0 399.409  12.804   3
   2   2   0 384.406  11.526   1
  -3  -2   0 925.789  26.203   3
   3  -2   0 960.888  21.462   2
   3  -2   0 995.374  24.630   4
   3  -2   0 961.715  26.460   1
  -3  -2   0 958.619  23.748   2
   3   2   0 940.831  24.546   1
   3   2   0 977.022  24.971   4
  -3   2   0 981.250  26.864   3
  -4  -2   0 426.963  13.925   2
   4  -2   0 436.329  17.189   1
  -4  -2   0 443.521  17.327   3
   4  -2   0 424.365  14.974   4
   4   2   0 440.435  16.022   1
   4   2   0 428.662  15.308   4
  -4   2   0 428.265  17.231   3
  -4   2   0 451.390  12.326   2
   5  -2   0 1314.07   34.56   4
  -5  -2   0 1311.13   38.42   3
  -5  -2   0 1297.40   32.47   2
   5  -2   0 1290.03   37.78   1
   5   2   0 1291.59   34.73   4
  -5   2   0 1365.34   30.18   2
   5   2   0 1323.78   36.46   1
  -5   2   0 1264.80   38.21   3
  -6  -2   0 1510.87   44.34   3
   6  -2   0 1453.03   43.80   1
   6  -2   0 1495.87   39.69   4
  -6  -2   0 1522.24   37.19   2
   6   2   0 1477.46   40.05   4
  -6   2   0 1506.55   34.25   2
   6   2   0 1450.85   41.82   1
  -6   2   0 1419.14   43.94   3
  -7  -2   0 27.4186  6.8365   3
   7  -2   0 31.2571  5.5272   4
   7  -2   0 27.1793  6.6618   1
  -7  -2   0 25.9702  4.2994   2
   7   2   0 21.7623  4.5924   4
   7   2   0 23.6673  6.0333   1
  -7   2   0 22.6942  5.9438   3
  -8  -2   0 144.040  15.988   3
   8  -2   0 176.584  11.842   4
  -8  -2   0 183.416  10.028   2
   8  -2   0 171.486  14.329   1
   8   2   0 153.426  11.464   4
  -8   2   0 178.775  14.861   3
   8   2   0 151.885  13.027   1
  -9  -2   0 15.7727  6.3747   3
   9  -2   0 19.2207  4.7764   4
   9  -2   0 12.4531  5.8744   1
   9   2   0 19.5481  6.9837   1
   9   2   0 19.0818  5.0073   4
  -9   2   0 14.6767  5.8814   3
 -10  -2   0 457.507  27.626   3
  10  -2   0 474.609  28.099   1
 -10   2   0 506.598  29.197   3
  10   2   0 447.365  26.692   1
 -11  -2   0 5.93631 5.57885   3
  11  -2   0 1.62097 4.55746   1
 -11   2   0 -2.7653  4.2414   3
 -11   2   0 -0.4444  0.9625   9
  11   2   0 3.09319 5.01841   1
 -12  -2   0 3.50911 0.99974   9
 -12  -2   0 1.53746 0.97530   8
 -12  -2   0 -2.2532  3.8778   3
  12  -2   0 0.82562 1.20740   5
  12  -2   0 2.61665 5.02606   1
  12   2   0 1.71741 1.10738   5
 -12   2   0 2.14305 0.95159   9
  12   2   0 6.27345 5.87045   1
 -12   2   0 -0.6066  4.3569   3
 -13  -2   0 27.0537  5.1606   9
  13  -2   0 31.6006  5.1313   5
 -13  -2   0 32.9517  3.1960   8
  13   2   0 35.4013  5.3334   5
 -13   2   0 33.3692  6.1111   9
  14  -2   0 2.43056 2.01760   5
 -14  -2   0 3.55496 1.15718   8
 -14  -2   0 3.81127 1.98860   9
  14   2   0 3.66030 1.73574   5
 -14   2   0 3.23729 2.19514   9
  15  -2   0 5.12667 2.77409   5
 -15  -2   0 -0.6494  2.0067   9
 -15  -2   0 -0.4447  1.3154   8
 -15   2   0 3.47091 3.58040   9
  15   2   0 4.78646 1.94967   5
  16  -2   0 22.2127  5.6113   5
 -16  -2   0 18.7064  5.6979   9
  16   2   0 28.2971  5.5485   5
 -16   2   0 26.1531  6.9963   9
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   4   1  -1 727.958  22.283   4
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   7  -3  -1 672.738  24.678   4
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   7   3  -1 601.708  25.114   1
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   1   3   1 385.569  11.690   1
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   3   3   1 340.727  12.575   1
   3   3   1 327.965  12.173   4
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   4  -3   1 47.8188  6.7635   1
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   5  -3   1 4018.39   83.75   2
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   5   3   1 4071.12   87.73   4
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   2   4   1 2245.98   48.24   4
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   2   4   1 2165.56   46.27   1
   3  -4   1 142.921   6.680   2
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   3  -4   1 130.510   8.299   1
   3   4   1 113.558   7.473   4
   3   4   1 138.936   7.631   1
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   4   4   1 414.083  15.960   4
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   4   4   1 377.522  15.392   1
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   5  -4   1 23.9652  3.4652   2
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   8   9   1 83.0303 11.7781   1
   8   9   1 96.4615 13.1760   4
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   3   1   2 147.039   7.920   1
   4  -1   2 31.6548  3.6696   4
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   4   1   2 28.2001  4.6447   1
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   4   1   2 32.0423  3.7886   4
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   5  -1   2 42.5545  6.7170   1
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   5  -1   2 47.0141  5.1211   4
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   5   1   2 40.4510  6.4492   1
   5   1   2 40.7250  4.7684   4
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   6  -1   2 185.579  12.886   1
   6  -1   2 212.239  10.227   4
  -6  -1  -2 196.866  10.371   2
   6   1   2 180.516  12.610   1
   6   1   2 194.283  10.097   4
  -6   1  -2 203.883  10.047   2
  -6   1  -2 203.710  13.742   3
   7  -1   2 168.998  13.157   1
   7  -1   2 203.261  10.910   4
  -7  -1  -2 208.058  11.121   2
  -7  -1  -2 205.318  14.817   3
   7   1   2 219.536  14.955   1
   7   1   2 219.559  11.493   4
  -7   1  -2 208.510  10.604   2
  -7   1  -2 180.880  14.210   3
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   8  -1   2 179.954  15.060   1
  -8  -1  -2 180.266  14.991   3
   8  -1   2 214.873  11.856   4
   8   1   2 192.026  11.469   4
   8   1   2 184.571  14.979   1
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   9  -2  -2 6.95464 3.23099   4
   9  -2  -2 2.99953 4.04374   1
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   9   2  -2 2.96803 3.68777   1
   9   2  -2 6.10068 3.45947   4
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   8  -2  -2 56.8207  8.5989   4
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   8   2  -2 60.9843  9.3010   4
   8   2  -2 67.6805 10.2001   1
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   7  -2  -2 -0.4947  1.5417   4
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   7   2  -2 0.58307 1.85042   4
  -7   2   2 2.30163 2.68799   3
   7   2  -2 1.74920 2.54847   1
   6  -2  -2 1514.42   41.18   4
   6  -2  -2 1525.90   43.67   1
   6  -2  -2 1467.36   30.01   2
  -6  -2   2 1500.07   35.45   2
  -6  -2   2 1421.99   44.19   3
  -6   2   2 1498.74   44.37   3
   6   2  -2 1371.49   39.91   1
   6   2  -2 1408.45   40.95   4
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   5  -2  -2 1.99346 1.46017   4
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   5   2  -2 3.11900 1.66089   4
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  -4  -2   2 496.656  19.124   3
   4  -2  -2 468.106  18.063   1
   4  -2  -2 511.451  17.699   4
  -4  -2   2 481.603  14.525   2
   4   2  -2 500.914  17.846   4
  -4   2   2 479.529  18.602   3
   4   2  -2 442.829  15.952   1
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   3  -2  -2 1209.95   30.34   4
  -3  -2   2 1150.85   31.32   3
   3  -2  -2 1204.18   30.62   1
   3   2  -2 1123.84   27.56   1
  -3   2   2 1242.82   31.43   3
   3   2  -2 1115.97   30.00   4
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  -2  -2   2 1094.58   25.47   2
   2  -2  -2 1107.38   21.51   2
   2  -2  -2 1086.24   26.92   1
   2  -2  -2 1108.86   27.14   4
  -2   2   2 1139.28   21.60   2
   2   2  -2 1022.81   26.95   4
   2   2  -2 1119.55   23.95   1
  -2   2   2 1112.72   27.18   3
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   1  -2  -2 23.7095  1.6050   2
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   1   2  -2 23.5337  1.0859   1
   1   2  -2 22.6698  2.7830   4
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   0  -2   2 792.192  17.904   1
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   0   2   2 900.004  20.272   4
   0   2   2 910.407  18.101   3
   0   2  -2 876.355  20.367   4
   0   2  -2 983.628  18.211   1
   0   2  -2 896.876  20.928   3
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   1  -2   2 360.309  10.798   1
   1  -2   2 404.922   9.922   4
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   2  -2   2 1846.92   40.55   2
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   2  -2   2 1810.38   41.28   1
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   2   2   2 1938.52   41.32   1
   2   2   2 1978.14   40.19   4
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   3   2   2 62.0843  5.0849   1
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   3   2   2 76.0697  4.5578   4
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   4  -2   2 677.687  23.069   1
   4  -2   2 742.800  19.569   4
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   4   2   2 732.390  22.927   1
   4   2   2 709.527  19.901   4
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   5  -2   2 52.9493  4.4661   4
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   5   2   2 49.3987  6.9373   1
   5   2   2 54.7193  4.7350   4
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   6   2   2 143.194   8.661   4
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   6   2   2 125.301  10.179   1
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   7   2   2 107.748   8.131   4
   7   2   2 102.554  12.245   1
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   8   2   2 873.379  34.438   1
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   7   3  -2 11.8979  4.3223   4
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   6   3  -2 755.468  26.455   1
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   5  -3  -2 31.0774  5.3801   4
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   5   3  -2 31.6878  5.0587   1
   5   3  -2 28.4938  5.1384   4
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   4   3  -2 1566.14   40.58   4
   4   3  -2 1575.46   37.77   1
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   7  -2 -11 198.981  16.346   4
   7   2 -11 182.988  19.145   4
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   6  -2 -11 352.653  21.440   4
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   6   2 -11 392.131  22.937   4
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   9  -3  11 26.3938  8.0542   1
   9  -3  11 29.8170  3.7567   5
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   4   1 -23 0.10038 1.27182  10
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   3   1 -23 49.5735  4.4251  10
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   2   1 -23 6.91938 1.21523   7
   2   1 -23 7.96037 5.42584   3
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   3   2 -23 121.750   8.905   8
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   9   3 -23 0.59739 2.10930  11
   9   3 -23 3.87185 2.33395  10
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   8  -3 -23 16.4244  3.2286   9
   8  -3 -23 15.3518  3.9535  10
   8   3 -23 15.6481  4.4971  10
   8   3 -23 13.6915  3.7075  11
   8   3 -23 15.6664  3.1973   8
   8   3 -23 13.8050  3.8733   9
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   7   3 -23 76.7651  7.4530  11
   7   3 -23 90.8190  8.7014   9
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   6   3 -23 18.8819  3.3082  11
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   6   3 -23 20.0758  4.2472  10
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   5   3 -23 2.85722 1.25229  10
   5   3 -23 2.55784 1.77055   9
   4   3 -23 1.14682 1.17484   9
   4   3 -23 3.59262 1.11769   8
   4   3 -23 3.21733 1.31654  10
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   3   3 -23 6.12170 1.32968   7
   3   3 -23 2.12213 1.29733  10
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   2   3 -23 3.55170 4.28502   3
   2   3 -23 1.59827 1.31452  10
   2   3 -23 6.75709 1.69542   9
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   7   4 -23 23.1502  5.2730   9
   7   4 -23 23.4567  5.0400  10
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   3   4 -23 48.2277  4.4405   7
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   4   3 -32 4.80378 3.06520   9
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   3   3 -32 6.28767 2.61711   8
   2   3 -32 13.3097  3.0342   7
   2   3 -32 22.6624  5.6712   8
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   5  17 -34 11.3737  2.0026  10
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   5  17 -34 8.36524 2.34797   9
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   5   3 -35 7.51934 2.49212   9
   4   3 -35 0.65988 1.77697   8
   4   3 -35 2.86754 2.03134   9
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   5   4 -35 6.45356 2.62770   9
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   4   4 -35 10.6730  3.7925   9
   3   4 -35 7.95988 2.50379   8
   3   4 -35 8.70331 3.01769   9
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   2   4 -35 -3.3301  1.9101   9
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   4   5 -35 2.50744 1.97293   8
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   3   5 -35 -0.8177  1.9760   8
   2   5 -35 11.3324  3.4326   9
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   1   5 -35 3.45376 3.34016   8
   1   5 -35 1.82264 2.46111   9
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   5   6 -35 2.02449 5.85955   9
   4   6 -35 6.48748 3.27391   9
   4   6 -35 3.72795 2.61884   8
   3   6 -35 2.10682 3.77976   8
   3   6 -35 10.6625  3.5209   9
   2   6 -35 2.88187 2.26270   9
   2   6 -35 3.36833 2.63164   8
   2   6 -35 -2.1984  1.7247   7
   1   6 -35 6.93896 2.94263   7
   1   6 -35 6.70445 3.62786   8
   1   6 -35 2.96942 2.07637   9
   0   6 -35 8.35791 2.88608   9
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   5  -6  35 0.81280 1.49422   6
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   4  16 -35 4.67783 2.11254   8
   4  16 -35 6.56260 2.96732   9
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   9   2 -36 2.16415 2.07264  10
   3   2 -36 -2.7861  1.8091   8
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   1   2 -36 7.32035 2.58273   8
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  -5   2 -36 0.11601 2.17915   7
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  -6   2 -36 1.18415 1.77802   7
  -6   2 -36 1.26165 1.90290   8
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   9   3 -36 -1.1449  2.0161   9
   9   3 -36 0.11855 2.00047  10
   8   3 -36 4.66984 2.10879   9
   7   3 -36 3.85595 1.97713   9
   6   3 -36 0.56053 2.01976   9
   5   3 -36 6.02828 2.29143   9
   4   3 -36 1.33540 1.98339   9
   4   3 -36 -0.7537  1.8861   8
   3   3 -36 -1.4404  1.9712   9
   3   3 -36 -1.2239  1.8284   8
   2   3 -36 4.30207 1.98975   8
   1   3 -36 2.13491 2.09800   8
   1   3 -36 3.10903 1.78566   7
   0   3 -36 0.81719 1.88167   7
   0   3 -36 1.26872 2.04195   8
  -1  -3 -36 9.85573 2.15467   7
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  -3  -3 -36 9.55277 1.96899   8
  -3   3 -36 0.78224 2.07129   7
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  -4  -3 -36 3.96923 1.85650   7
  -4   3 -36 3.01121 2.15473   7
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  -5  -3 -36 1.00263 2.26557   7
  -5  -3 -36 0.64086 1.90940   8
  -5  -3 -36 3.33411 1.73522   6
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  -6  -3 -36 6.18048 1.71608   6
   6  -3  36 6.57637 1.69880   6
  -6  -3 -36 5.67285 1.94292   8
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   9   4 -36 10.0464  1.9873  10
   9   4 -36 3.26617 2.01399   9
   8   4 -36 1.49597 2.02086   9
   8   4 -36 5.18425 2.07759  10
   7   4 -36 -3.1641  1.9352   9
   6   4 -36 3.30258 1.98918   9
   5   4 -36 8.49349 1.90414   8
   5   4 -36 5.20597 2.00696   9
   4   4 -36 -0.1988  1.8541   9
   4   4 -36 1.78758 1.92510   8
   3   4 -36 -0.2296  1.9070   8
   3   4 -36 2.44915 1.97382   9
   2   4 -36 3.60938 2.40812   8
   2   4 -36 -4.4739  2.0302   9
   1   4 -36 4.46929 1.91331   9
   1   4 -36 -0.4640  1.8338   7
   1   4 -36 0.99858 1.90000   8
   0   4 -36 -0.1104  1.9416   9
   0   4 -36 -4.0246  1.9371   8
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  -4   4 -36 -2.1250  1.7747   7
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  -5  -4 -36 -1.9328  1.8029   8
  -5  -4 -36 1.09153 1.83248   7
  -5   4 -36 -0.8902  1.8304   8
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  -6  -4 -36 2.92999 1.80461   8
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   9   5 -36 -4.5387  1.9300   9
   9   5 -36 4.76586 2.05834  10
   8   5 -36 0.21815 1.97123   9
   8   5 -36 6.76168 2.05355  10
   7   5 -36 -1.2289  2.0163   9
   6   5 -36 -1.1384  2.0135   9
   6   5 -36 2.71235 1.90297   8
   5   5 -36 9.70251 3.39720   9
   5   5 -36 5.13110 2.05576   8
   4   5 -36 6.74619 2.64386   8
   4   5 -36 6.58949 2.99952   9
   3   5 -36 1.70606 2.04563   8
   3   5 -36 2.49004 2.41737   9
   2   5 -36 2.18424 2.02998   9
   2   5 -36 2.16500 1.74756   8
   1   5 -36 -1.4448  1.8940   9
   1   5 -36 -1.7541  1.8454   8
   1   5 -36 0.16294 1.73840   7
   0   5 -36 0.85707 1.92322   7
   0   5 -36 1.58176 2.31371   8
   0   5 -36 2.59981 1.94814   9
  -1  -5 -36 0.41775 1.89957   7
  -1   5 -36 2.28383 1.88127   9
  -1   5 -36 2.39016 2.18478   8
  -1   5 -36 7.26679 2.64211   7
  -2  -5 -36 5.17204 1.98373   7
  -2   5 -36 4.48885 2.45761   8
  -2   5 -36 6.82311 1.90403   9
  -2   5 -36 13.6318  3.2610   7
  -3  -5 -36 5.68613 1.68463   6
  -3  -5 -36 6.39442 2.07735   7
  -3   5 -36 4.17801 2.33527   7
  -3   5 -36 9.61775 1.97893   9
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  -4   5 -36 1.45470 2.47949   8
  -4   5 -36 3.07452 2.49332   7
   5  -5  36 6.07439 1.52438   6
  -5  -5 -36 0.42492 1.81027   8
  -5  -5 -36 4.40018 2.04821   7
  -5  -5 -36 2.37393 1.90346   6
  -5   5 -36 2.24987 1.80865   7
  -5   5 -36 1.28126 2.36490   8
  -6  -5 -36 5.97288 2.14889   7
  -6  -5 -36 3.43449 1.61375   6
  -6   5 -36 5.10149 2.22318   8
  -6   5 -36 2.77745 1.88992   7
   9   6 -36 6.79931 2.29583   9
   9   6 -36 11.3432  2.5639  10
   8   6 -36 -2.2203  2.0728  10
   8   6 -36 -1.8808  1.9974   9
   7   6 -36 3.71973 2.03310  10
   7   6 -36 0.43422 2.05430   9
   6   6 -36 1.95231 2.18313   9
   6   6 -36 0.12607 1.85329   8
   5   6 -36 0.98785 1.84035   8
   5   6 -36 -0.5387  1.9153   9
   4   6 -36 2.12728 1.78509   8
   4   6 -36 -0.7504  2.1003   9
   3   6 -36 7.69402 2.87457   9
   3   6 -36 7.65573 2.65631   8
   2   6 -36 -0.1934  1.9767   9
   2   6 -36 2.58266 2.26874   8
   1   6 -36 20.5939  3.9571   7
   1   6 -36 13.2641  4.1160   8
   1   6 -36 12.7576  3.6196   9
   0   6 -36 2.66453 1.78956   7
   0   6 -36 1.20947 2.10246   8
   0   6 -36 1.48751 2.27946   9
  -1   6 -36 10.5300  3.1135   7
  -1   6 -36 7.75767 2.66541   9
  -1   6 -36 4.09903 2.76252   8
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  -3   6 -36 3.61235 1.83773   9
  -3   6 -36 2.55618 2.40435   8
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  -4  -6 -36 -1.4719  1.8317   6
  -4   6 -36 3.50688 1.79262   9
  -4   6 -36 0.28874 2.12785   7
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  -5  -6 -36 2.55370 2.04804   7
  -5  -6 -36 1.19540 1.59077   6
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  -6  -6 -36 5.32453 2.08938   7
  -6   6 -36 6.97233 2.06625   8
  -6   6 -36 6.13535 2.28276   7
   9   7 -36 6.07719 1.93653   9
   9   7 -36 2.34744 2.09784  10
   8   7 -36 0.53016 2.01516   9
   8   7 -36 0.60471 1.99068  10
   7   7 -36 4.51574 1.89077   8
   7   7 -36 2.45640 2.03040  10
   7   7 -36 4.10443 2.62597   9
   6   7 -36 4.55079 2.36210   9
   6   7 -36 3.18846 1.89117   8
   5   7 -36 21.1403  4.4859   8
   5   7 -36 14.5349  4.4351   9
   4   7 -36 -1.6255  1.9351   9
   4   7 -36 -2.4018  1.9939   8
   3   7 -36 -1.4042  1.8201   8
   3   7 -36 3.56322 2.26205   9
   2   7 -36 -0.3124  2.1362   8
   2   7 -36 2.86840 2.49226   9
   1   7 -36 10.7729  2.7491   7
   1   7 -36 10.4463  3.4092   8
   1   7 -36 12.3030  3.7119   9
   0   7 -36 -1.6609  1.7701   7
   0   7 -36 0.83858 2.28881   8
   0   7 -36 -5.2661  1.9200   9
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  -2   7 -36 11.5260  2.6748   9
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  -3   7 -36 10.5149  3.0316   7
  -3   7 -36 6.25696 3.63042   8
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   9   8 -36 1.11994 1.87299   9
   8   8 -36 0.98545 2.05251   9
   8   8 -36 5.09393 2.11839  10
   7   8 -36 8.77100 2.03830   8
   7   8 -36 7.49920 2.31360  10
   7   8 -36 8.32430 3.33544   9
   6   8 -36 8.00913 3.14291   9
   6   8 -36 -1.1717  1.8304   8
   6   8 -36 3.29205 2.06071  10
   5   8 -36 4.63188 2.42456   9
   5   8 -36 4.67707 2.09350   8
   4   8 -36 3.17141 2.37503   9
   4   8 -36 2.47110 2.61287   8
   3   8 -36 23.6020  5.2528   8
   3   8 -36 24.9085  6.3179   9
   2   8 -36 1.14941 2.27435   8
   2   8 -36 -0.0300  2.2409   9
   2   8 -36 0.15048 1.73310   7
   1   8 -36 1.87640 2.00376   9
   1   8 -36 -1.3586  2.0269   8
   1   8 -36 0.43695 1.82013   7
   0   8 -36 4.26783 2.05391   7
   0   8 -36 5.25741 2.65337   8
   0   8 -36 3.68493 2.28134   9
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  -3   8 -36 3.03213 2.13523   8
  -3   8 -36 13.4462  2.5478   9
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  -4   8 -36 0.15949 1.98257   8
  -4   8 -36 -1.2841  1.7664   9
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  -5   8 -36 0.21922 1.76837   7
  -5   8 -36 2.95313 1.80632   8
   8   9 -36 6.35344 1.93509   8
   8   9 -36 1.33463 1.99565  10
   8   9 -36 1.21485 1.80647   9
   7   9 -36 5.92374 2.33025   8
   7   9 -36 1.79817 2.18700  10
   7   9 -36 9.82063 3.04634   9
   6   9 -36 1.70243 2.09544   8
   6   9 -36 0.42088 2.07077  10
   6   9 -36 7.80488 2.58851   9
   5   9 -36 6.08078 2.75658   8
   5   9 -36 9.30848 3.98051   9
   4   9 -36 2.44625 2.02397   8
   4   9 -36 9.08453 3.40727   9
   3   9 -36 2.05949 2.19595   8
   3   9 -36 1.41363 2.68914   9
   2   9 -36 -1.5498  1.8889   8
   2   9 -36 2.52174 2.31766   9
   1   9 -36 19.5587  4.7437   8
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  -2   9 -37 9.74948 2.57462   8
  -2   9 -37 6.32544 2.29985   7
  -2   9 -37 8.36809 2.03425   9
  -3   9 -37 -2.7913  4.2678   7
  -3   9 -37 4.90722 1.69588   8
   6  10 -37 4.35858 1.74558   8
   6  10 -37 1.04199 1.81738   9
   5  10 -37 2.67911 2.02972   9
   5  10 -37 0.09907 1.73883   8
   4  10 -37 -2.0864  2.0701   9
   4  10 -37 1.22688 1.91827   8
   3  10 -37 1.85531 1.87276   8
   3  10 -37 -1.5591  1.9515   9
   2  10 -37 8.03515 3.20526   8
   2  10 -37 5.08425 2.59821   9
   1  10 -37 2.14439 2.17380   8
   1  10 -37 0.18368 1.93004   9
   0  10 -37 2.17509 1.87661   9
   0  10 -37 -1.9737  1.6601   8
  -1  10 -37 3.50113 1.86868   7
  -1  10 -37 6.45886 2.28562   9
  -1  10 -37 2.21986 2.02105   8
  -2  10 -37 4.45253 1.77679   9
  -2  10 -37 4.30001 1.99964   8
  -2  10 -37 1.42286 1.63503   7
   5  11 -37 -2.3764  2.5654   9
   5  11 -37 2.54092 1.79098   8
   4  11 -37 -0.9561  1.6493   8
   4  11 -37 -0.3867  1.9170   9
   3  11 -37 -0.1604  2.0826   9
   3  11 -37 0.26596 1.73839   8
  -2 -11  37 7.94542 1.60378   7
   2  11 -37 4.29685 1.93938   9
   2  11 -37 9.21345 2.99865   8
  -1 -11  37 1.72598 1.63802   7
   1  11 -37 1.79428 1.76478   8
   1  11 -37 -1.3298  1.8438   9
   0  11 -37 8.06512 2.43795   9
   0  11 -37 2.68056 2.18815   8
  -1  11 -37 1.61913 1.85832   9
  -1  11 -37 1.08416 1.58686   8
   4  12 -37 -2.0713  2.2528   8
   4  12 -37 -3.0373  1.9032   9
   3  12 -37 6.88904 3.30621   9
   3  12 -37 6.26517 2.08194   8
   2  12 -37 18.0582  4.1100   9
   2  12 -37 10.0545  3.2093   8
   1  12 -37 -0.9102  1.6946   8
   1  12 -37 0.17099 2.12520   9
   0  12 -37 3.96823 1.78908   9
   0  12 -37 -1.4474  1.6907   8
  -1   0 -38 -1.4668  1.7950   8
  -1   0 -38 -5.9375  1.7727   7
  -2   0 -38 1.49901 1.85443   7
  -2   0 -38 10.0369  2.1082   8
  -3   0 -38 -3.0500  1.7461   7
  -3   0 -38 1.21570 1.79724   8
   0   1 -38 6.25325 1.77414   8
  -1  -1 -38 0.60767 1.87234   7
  -1   1 -38 1.61874 1.82865   8
  -1   1 -38 -1.3295  1.7735   7
  -2  -1 -38 5.44560 1.93351   7
  -2  -1 -38 4.59150 1.88622   8
  -2   1 -38 1.38362 1.82111   7
  -3  -1 -38 -1.4402  1.8007   7
  -3   1 -38 -1.9511  1.6980   7
  -3   1 -38 -1.4189  1.8098   8
   2   2 -38 8.20341 1.83550   8
   1   2 -38 0.32971 1.78046   8
   0   2 -38 -0.2623  1.8027   7
   0   2 -38 4.16660 1.91003   8
  -1  -2 -38 2.97725 1.94387   7
  -1   2 -38 5.53901 1.76078   7
  -1   2 -38 0.79670 1.73126   8
  -2  -2 -38 -0.9008  1.8646   7
  -2   2 -38 -1.8298  1.9064   7
  -2   2 -38 -1.6778  1.7890   8
  -3  -2 -38 -1.5108  1.9121   7
  -3   2 -38 -0.6269  1.7024   7
  -3   2 -38 6.47612 1.80862   8
   2   3 -38 3.31916 1.88435   8
   1   3 -38 2.40770 1.73420   8
   0   3 -38 14.4197  2.9284   8
   0   3 -38 13.3986  1.9012   7
  -1   3 -38 3.38546 1.98177   8
  -1   3 -38 -2.2004  1.7699   7
  -2  -3 -38 16.7932  2.3515   7
  -2   3 -38 18.0331  4.0212   8
  -2   3 -38 19.2059  3.3162   7
  -3   3 -38 0.83112 1.68433   7
  -3   3 -38 0.67452 1.67348   8
   6   4 -38 10.6138  2.1351   9
   5   4 -38 0.78777 2.02980   9
   3   4 -38 -2.4244  1.8328   8
   2   4 -38 -0.6937  1.7368   8
   1   4 -38 -3.7756  1.6976   8
   0   4 -38 9.22389 2.19923   7
   0   4 -38 6.13717 2.36525   8
  -1   4 -38 7.28431 2.02817   8
  -1   4 -38 3.12825 1.79372   7
  -2  -4 -38 0.42381 1.90628   7
  -2   4 -38 0.54702 1.90219   8
  -2   4 -38 5.43384 1.74498   7
  -3   4 -38 1.02791 1.64782   8
  -3   4 -38 -0.0885  1.9232   7
   6   5 -38 2.51164 2.03164   9
   5   5 -38 1.77832 1.99148   9
   4   5 -38 17.2510  2.6307   8
   4   5 -38 11.2487  2.0466   9
   3   5 -38 8.12333 1.94070   9
   3   5 -38 10.4370  2.1635   8
   2   5 -38 0.94899 1.99609   9
   2   5 -38 -1.2890  1.7309   8
   1   5 -38 -3.0392  1.6540   8
   0   5 -38 4.81242 1.96659   8
   0   5 -38 3.54513 1.82158   7
  -1   5 -38 -2.2349  1.8993   7
  -1   5 -38 4.19654 2.02791   8
  -2   5 -38 5.89571 1.84524   7
  -2   5 -38 8.87078 2.86347   8
   5   6 -38 7.36170 2.01336   9
   5   6 -38 5.38342 2.26520   8
   4   6 -38 1.67528 1.99637   9
   4   6 -38 3.15261 1.82354   8
   3   6 -38 -1.7091  1.8865   9
   3   6 -38 3.50747 1.74418   8
   2   6 -38 -0.4604  1.7553   8
   2   6 -38 3.56461 1.96264   9
   1   6 -38 0.65408 2.06019   8
   1   6 -38 2.13896 1.98917   9
   0   6 -38 1.63976 1.86023   8
   0   6 -38 2.83809 1.96601   9
   0   6 -38 2.06643 1.78190   7
  -1   6 -38 4.86959 1.92370   9
  -1   6 -38 4.28538 2.01200   7
  -1   6 -38 8.34790 1.98870   8
  -2   6 -38 1.81088 1.73270   7
  -2   6 -38 0.86774 1.79533   8
   5   7 -38 -0.8895  1.9239   9
   4   7 -38 5.35614 1.85543   8
   4   7 -38 5.16154 1.96538   9
   3   7 -38 10.8761  2.6530   9
   3   7 -38 15.0718  2.6803   8
   2   7 -38 2.32636 2.08455   8
   2   7 -38 6.38435 2.14002   9
   1   7 -38 -2.8012  1.6814   8
   1   7 -38 -0.8490  1.8320   7
   1   7 -38 2.81638 1.89483   9
   0   7 -38 3.16479 1.94565   8
   0   7 -38 0.88634 1.74217   7
   0   7 -38 1.78835 1.96161   9
  -1   7 -38 7.65311 2.09663   7
  -1   7 -38 1.75552 1.93436   8
  -1   7 -38 3.41155 1.91248   9
  -2   7 -38 11.3140  2.3834   8
   5   8 -38 -0.7002  1.9129   9
   4   8 -38 2.35589 2.05602   9
   4   8 -38 3.18587 1.75021   8
   3   8 -38 6.02202 2.15466   9
   3   8 -38 -3.7666  1.7467   8
   2   8 -38 2.73737 1.95338   8
   2   8 -38 4.80576 2.13009   9
   1   8 -38 5.36772 1.83412   9
   1   8 -38 9.10283 2.51674   8
   0   8 -38 3.48243 1.86825   9
   0   8 -38 0.10184 1.88254   7
   0   8 -38 -4.0621  1.6037   8
  -1   8 -38 5.60246 1.85585   8
   3   9 -38 -1.8209  1.9171   9
   3   9 -38 2.63000 1.82697   8
   2   9 -38 1.04363 1.86105   9
   2   9 -38 2.70393 1.96721   8
   1   9 -38 0.13344 1.83897   9
   1   9 -38 1.21167 1.75365   8
   0   9 -38 -1.9227  1.7004   8
   1   3 -39 0.37512 1.77986   8
   0   0   0    0.00    0.00   0
;
_shelx_hkl_checksum              13328
_shelx_res_file
;
TITL I in P2(1)/n
    I.res
    created by SHELXL-2018/3 at 19:13:42 on 22-Mar-2021
CELL 0.71073   9.2910  15.6818  17.2747  90.000  95.642  90.000
ZERR    4.00   0.0013   0.0021   0.0023   0.000   0.002   0.000
LATT  1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N CL ZN
UNIT 96 120 16 16 4
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
TEMP  -173
SIZE  0.23 0.25 0.30
L.S. 12
BOND $H
CONF
HTAB
ACTA
FMAP 2
PLAN 20
EQIV $2 1/2-x, -1/2+y, 1/2-z
HTAB N1A CL2
HTAB N1B CL1_$2
MPLA 12 N1A C2A N3A C4A C4AA C5A C6A C7A C8A C8AA C9A C12A C10A C11A
MPLA 12 N1B C2B N3B C4B C4AB C5B C6B C7B C8B C8AB C9B C12B C10B C11B
WGHT    0.046500    0.120800
FVAR       0.32510
ZN1   5    0.403409    0.230461    0.179435    11.00000    0.01365    0.01277 =
         0.01329   -0.00022    0.00014   -0.00112
CL1   4    0.226947    0.312748    0.227157    11.00000    0.02079    0.01451 =
         0.01701    0.00210    0.00166    0.00525
N1A   3    0.167887    0.133532   -0.019186    11.00000    0.01173    0.02202 =
         0.01810   -0.00704    0.00103   -0.00204
H1A   2    0.233121    0.160665    0.012601    11.00000    0.03283
N1B   3    0.387001   -0.025464    0.369975    11.00000    0.01411    0.01106 =
         0.01920   -0.00287   -0.00121   -0.00093
H1B   2    0.343795   -0.066483    0.347926    11.00000    0.02695
CL2   4    0.401419    0.275041    0.053294    11.00000    0.02268    0.02343 =
         0.01374    0.00172    0.00123   -0.00702
C2A   1    0.208408    0.097027   -0.083556    11.00000    0.01172    0.01451 =
         0.01488   -0.00124    0.00108   -0.00067
C2B   1    0.313761    0.047188    0.373620    11.00000    0.01417    0.01149 =
         0.01348   -0.00060    0.00143   -0.00064
CL3   4    0.336173    0.091487    0.174978    11.00000    0.01743    0.01217 =
         0.02897   -0.00157    0.00082   -0.00094
N3A   3    0.114620    0.058700   -0.133482    11.00000    0.01317    0.01386 =
         0.01266   -0.00098    0.00030   -0.00007
N3B   3    0.376802    0.116939    0.401763    11.00000    0.01501    0.01093 =
         0.01337   -0.00126    0.00118   -0.00029
CL4   4    0.614891    0.248368    0.252779    11.00000    0.01708    0.02447 =
         0.02043    0.00143   -0.00384   -0.00490
C4A   1   -0.041994    0.060766   -0.127942    11.00000    0.01163    0.01887 =
         0.01681   -0.00327   -0.00079   -0.00016
AFIX  23
H4AA  2   -0.081466    0.002500   -0.136382    11.00000   -1.20000
H4AB  2   -0.088035    0.097703   -0.169781    11.00000   -1.20000
AFIX   0
C4B   1    0.533206    0.123579    0.425262    11.00000    0.01569    0.01202 =
         0.01713   -0.00154    0.00052   -0.00189
AFIX  23
H4BA  2    0.548031    0.145493    0.479203    11.00000   -1.20000
H4BB  2    0.576081    0.165215    0.391071    11.00000   -1.20000
AFIX   0
C4AA  1   -0.080709    0.093129   -0.050962    11.00000    0.01155    0.01284 =
         0.01497   -0.00033    0.00005    0.00039
C4AB  1    0.610225    0.040027    0.421088    11.00000    0.01416    0.01176 =
         0.01276   -0.00057    0.00138   -0.00191
C5A   1   -0.222954    0.090441   -0.032073    11.00000    0.01231    0.01648 =
         0.02010    0.00080    0.00171   -0.00045
AFIX  43
H5AA  2   -0.295685    0.064510   -0.066819    11.00000   -1.20000
AFIX   0
C5B   1    0.758501    0.033527    0.442688    11.00000    0.01465    0.01578 =
         0.01921   -0.00037    0.00052   -0.00232
AFIX  43
H5BA  2    0.811468    0.082125    0.462049    11.00000   -1.20000
AFIX   0
C6A   1   -0.259174    0.125603    0.037553    11.00000    0.01583    0.01799 =
         0.02123    0.00233    0.00516    0.00104
AFIX  43
H6AA  2   -0.356791    0.124795    0.049536    11.00000   -1.20000
AFIX   0
C6B   1    0.829066   -0.044198    0.435899    11.00000    0.01420    0.01900 =
         0.02062    0.00106    0.00113    0.00001
AFIX  43
H6BA  2    0.929998   -0.048320    0.450822    11.00000   -1.20000
AFIX   0
C7A   1   -0.152425    0.161921    0.089579    11.00000    0.01917    0.01637 =
         0.01687    0.00080    0.00484    0.00265
AFIX  43
H7AA  2   -0.177180    0.185134    0.137308    11.00000   -1.20000
AFIX   0
C7B   1    0.752637   -0.115834    0.407395    11.00000    0.01654    0.01540 =
         0.01820    0.00030    0.00233    0.00223
AFIX  43
H7BA  2    0.801428   -0.168535    0.402655    11.00000   -1.20000
AFIX   0
C8A   1   -0.009401    0.164281    0.071776    11.00000    0.01770    0.01585 =
         0.01564   -0.00186    0.00110    0.00207
AFIX  43
H8AA  2    0.063845    0.188750    0.107176    11.00000   -1.20000
AFIX   0
C8B   1    0.605259   -0.110064    0.385966    11.00000    0.01613    0.01248 =
         0.01648   -0.00113    0.00115    0.00052
AFIX  43
H8BA  2    0.552357   -0.158681    0.366592    11.00000   -1.20000
AFIX   0
C8AA  1    0.024759    0.130180    0.001177    11.00000    0.01231    0.01403 =
         0.01539   -0.00140    0.00041    0.00074
C8AB  1    0.535323   -0.032072    0.393138    11.00000    0.01340    0.01147 =
         0.01297   -0.00091    0.00100   -0.00062
C9A   1    0.366399    0.099937   -0.094598    11.00000    0.01229    0.02343 =
         0.02082   -0.00265    0.00241   -0.00116
AFIX  23
H9AA  2    0.417435    0.055347   -0.061905    11.00000   -1.20000
H9AB  2    0.406030    0.155936   -0.076687    11.00000   -1.20000
AFIX   0
C9B   1    0.155982    0.043814    0.346539    11.00000    0.01381    0.01715 =
         0.02094   -0.00045    0.00065   -0.00102
AFIX  23
H9BA  2    0.104080    0.016581    0.387400    11.00000   -1.20000
H9BB  2    0.141921    0.007614    0.299452    11.00000   -1.20000
AFIX   0
C10A  1    0.395982    0.086390   -0.179048    11.00000    0.01684    0.02096 =
         0.02068    0.00139    0.00597   -0.00019
AFIX  23
H10A  2    0.364050    0.136876   -0.210599    11.00000   -1.20000
H10B  2    0.500890    0.078255   -0.182272    11.00000   -1.20000
AFIX   0
C10B  1    0.089495    0.131309    0.327823    11.00000    0.01652    0.01918 =
         0.01905   -0.00081    0.00080    0.00277
AFIX  23
H10C  2    0.120478    0.152492    0.278085    11.00000   -1.20000
H10D  2   -0.017322    0.126944    0.322279    11.00000   -1.20000
AFIX   0
C11A  1    0.313314    0.007827   -0.209716    11.00000    0.02034    0.01982 =
         0.01671    0.00010    0.00566    0.00200
AFIX  23
H11A  2    0.334131   -0.003545   -0.263874    11.00000   -1.20000
H11B  2    0.344925   -0.042305   -0.177597    11.00000   -1.20000
AFIX   0
C11B  1    0.138445    0.192991    0.393173    11.00000    0.01951    0.01958 =
         0.01898   -0.00246    0.00321    0.00473
AFIX  23
H11C  2    0.096932    0.250072    0.380703    11.00000   -1.20000
H11D  2    0.101903    0.173279    0.442051    11.00000   -1.20000
AFIX   0
C12A  1    0.152513    0.021538   -0.207307    11.00000    0.01902    0.01861 =
         0.01303   -0.00174    0.00115   -0.00029
AFIX  23
H12A  2    0.116845    0.059773   -0.250607    11.00000   -1.20000
H12B  2    0.102340   -0.033882   -0.215627    11.00000   -1.20000
AFIX   0
C12B  1    0.301827    0.199502    0.404749    11.00000    0.02056    0.01216 =
         0.01578   -0.00163    0.00093    0.00212
AFIX  23
H12C  2    0.334665    0.237291    0.364075    11.00000   -1.20000
H12D  2    0.330136    0.226467    0.455799    11.00000   -1.20000
AFIX   0
HKLF 4
REM  I in P2(1)/n
REM wR2 = 0.1236, GooF = S = 1.040, Restrained GooF = 1.040 for all data
REM R1 = 0.0473 for 21664 Fo > 4sig(Fo) and 0.0772 for all 31478 data
REM 306 parameters refined using 0 restraints
END
WGHT      0.0467      0.1162
REM Instructions for potential hydrogen bonds
HTAB N1A Cl2
HTAB N1B Cl1_$2
EQIV $1 -x, -y, -z
HTAB C4A Cl3_$1
EQIV $3 x-1/2, -y+1/2, z-1/2
HTAB C4A Cl1_$3
HTAB C4B Cl4
HTAB C8B Cl1_$2
HTAB C9A Cl2
EQIV $4 x-1/2, -y+1/2, z+1/2
HTAB C11B Cl2_$4
HTAB C12B Cl1
REM Highest difference peak  1.293,  deepest hole -0.536,  1-sigma level  0.114
Q1    1   0.2762  0.3336  0.2341  11.00000  0.05    1.29
Q2    1   0.3998  0.2388  0.1478  11.00000  0.05    0.91
Q3    1   0.8063 -0.0096  0.4371  11.00000  0.05    0.87
Q4    1   0.3963  0.2171  0.2120  11.00000  0.05    0.86
Q5    1   0.4080  0.3022  0.0726  11.00000  0.05    0.84
Q6    1   0.4740  0.2302  0.1798  11.00000  0.05    0.84
Q7    1   0.3573  0.0990  0.1465  11.00000  0.05    0.81
Q8    1   0.3460  0.2574  0.1795  11.00000  0.05    0.80
Q9    1   0.1899  0.1106 -0.0517  11.00000  0.05    0.75
Q10   1   0.3361  0.2396  0.1720  11.00000  0.05    0.74
Q11   1   0.4421  0.2986  0.0630  11.00000  0.05    0.74
Q12   1   0.4630  0.2013  0.1822  11.00000  0.05    0.74
Q13   1   0.3651  0.2537  0.1984  11.00000  0.05    0.73
Q14   1   0.6764 -0.1087  0.3927  11.00000  0.05    0.72
Q15   1   0.6876  0.0388  0.4342  11.00000  0.05    0.72
Q16   1  -0.0147  0.1124 -0.0275  11.00000  0.05    0.71
Q17   1   0.4641  0.2627  0.1830  11.00000  0.05    0.70
Q18   1   0.5689 -0.0718  0.3972  11.00000  0.05    0.70
Q19   1   0.6461  0.2193  0.2530  11.00000  0.05    0.69
Q20   1   0.3499  0.2015  0.1770  11.00000  0.05    0.68
;
_shelx_res_checksum              90578
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Zn Zn1 0.40341(2) 0.23046(2) 0.17943(2) 0.01331(2) Uani d 1 . .
Cl Cl1 0.22695(2) 0.31275(2) 0.22716(2) 0.01745(3) Uani d 1 . .
N N1A 0.16789(8) 0.13353(5) -0.01919(5) 0.01731(11) Uani d 1 . .
H H1A 0.233(2) 0.1607(14) 0.0126(12) 0.033(5) Uiso d 1 . .
N N1B 0.38700(8) -0.02546(4) 0.36997(4) 0.01498(9) Uani d 1 . .
H H1B 0.344(2) -0.0665(13) 0.3479(11) 0.027(5) Uiso d 1 . .
Cl Cl2 0.40142(3) 0.27504(2) 0.05329(2) 0.01999(4) Uani d 1 . .
C C2A 0.20841(8) 0.09703(5) -0.08356(5) 0.01372(9) Uani d 1 . .
C C2B 0.31376(8) 0.04719(5) 0.37362(4) 0.01304(9) Uani d 1 . .
Cl Cl3 0.33617(3) 0.09149(2) 0.17498(2) 0.01962(4) Uani d 1 . .
N N3A 0.11462(7) 0.05870(4) -0.13348(4) 0.01329(8) Uani d 1 . .
N N3B 0.37680(8) 0.11694(4) 0.40176(4) 0.01312(8) Uani d 1 . .
Cl Cl4 0.61489(3) 0.24837(2) 0.25278(2) 0.02103(4) Uani d 1 . .
C C4A -0.04199(9) 0.06077(6) -0.12794(5) 0.01591(11) Uani d 1 . .
H H4AA -0.081466 0.002500 -0.136382 0.019 Uiso calc 1 . .
H H4AB -0.088035 0.097703 -0.169781 0.019 Uiso calc 1 . .
C C4B 0.53321(9) 0.12358(5) 0.42526(5) 0.01502(10) Uani d 1 . .
H H4BA 0.548031 0.145493 0.479203 0.018 Uiso calc 1 . .
H H4BB 0.576081 0.165215 0.391071 0.018 Uiso calc 1 . .
C C4AA -0.08071(8) 0.09313(5) -0.05096(4) 0.01320(9) Uani d 1 . .
C C4AB 0.61022(8) 0.04003(5) 0.42109(4) 0.01289(9) Uani d 1 . .
C C5A -0.22295(9) 0.09044(5) -0.03207(5) 0.01629(11) Uani d 1 . .
H H5AA -0.295685 0.064510 -0.066819 0.020 Uiso calc 1 . .
C C5B 0.75850(9) 0.03353(5) 0.44269(5) 0.01662(11) Uani d 1 . .
H H5BA 0.811468 0.082125 0.462049 0.020 Uiso calc 1 . .
C C6A -0.25917(10) 0.12560(6) 0.03755(6) 0.01813(12) Uani d 1 . .
H H6AA -0.356791 0.124795 0.049536 0.022 Uiso calc 1 . .
C C6B 0.82907(10) -0.04420(6) 0.43590(5) 0.01798(12) Uani d 1 . .
H H6BA 0.929998 -0.048320 0.450822 0.022 Uiso calc 1 . .
C C7A -0.15242(10) 0.16192(6) 0.08958(5) 0.01727(11) Uani d 1 . .
H H7AA -0.177180 0.185134 0.137308 0.021 Uiso calc 1 . .
C C7B 0.75264(10) -0.11583(5) 0.40740(5) 0.01668(11) Uani d 1 . .
H H7BA 0.801428 -0.168535 0.402655 0.020 Uiso calc 1 . .
C C8A -0.00940(10) 0.16428(5) 0.07178(5) 0.01643(11) Uani d 1 . .
H H8AA 0.063845 0.188750 0.107176 0.020 Uiso calc 1 . .
C C8B 0.60526(9) -0.11006(5) 0.38597(5) 0.01506(10) Uani d 1 . .
H H8BA 0.552357 -0.158681 0.366592 0.018 Uiso calc 1 . .
C C8AA 0.02476(8) 0.13018(5) 0.00118(5) 0.01397(10) Uani d 1 . .
C C8AB 0.53532(8) -0.03207(5) 0.39314(4) 0.01263(9) Uani d 1 . .
C C9A 0.36640(9) 0.09994(6) -0.09460(6) 0.01879(13) Uani d 1 . .
H H9AA 0.417435 0.055347 -0.061905 0.023 Uiso calc 1 . .
H H9AB 0.406030 0.155936 -0.076687 0.023 Uiso calc 1 . .
C C9B 0.15598(9) 0.04381(6) 0.34654(5) 0.01737(11) Uani d 1 . .
H H9BA 0.104080 0.016581 0.387400 0.021 Uiso calc 1 . .
H H9BB 0.141921 0.007614 0.299452 0.021 Uiso calc 1 . .
C C10A 0.39598(10) 0.08639(6) -0.17905(6) 0.01922(13) Uani d 1 . .
H H10A 0.364050 0.136876 -0.210599 0.023 Uiso calc 1 . .
H H10B 0.500890 0.078255 -0.182272 0.023 Uiso calc 1 . .
C C10B 0.08950(10) 0.13131(6) 0.32782(5) 0.01831(12) Uani d 1 . .
H H10C 0.120478 0.152492 0.278085 0.022 Uiso calc 1 . .
H H10D -0.017322 0.126944 0.322279 0.022 Uiso calc 1 . .
C C11A 0.31331(10) 0.00783(6) -0.20972(5) 0.01870(12) Uani d 1 . .
H H11A 0.334131 -0.003545 -0.263874 0.022 Uiso calc 1 . .
H H11B 0.344925 -0.042305 -0.177597 0.022 Uiso calc 1 . .
C C11B 0.13845(11) 0.19299(6) 0.39317(6) 0.01927(13) Uani d 1 . .
H H11C 0.096932 0.250072 0.380703 0.023 Uiso calc 1 . .
H H11D 0.101903 0.173279 0.442051 0.023 Uiso calc 1 . .
C C12A 0.15251(10) 0.02154(6) -0.20731(5) 0.01692(11) Uani d 1 . .
H H12A 0.116845 0.059773 -0.250607 0.020 Uiso calc 1 . .
H H12B 0.102340 -0.033882 -0.215627 0.020 Uiso calc 1 . .
C C12B 0.30183(10) 0.19950(5) 0.40475(5) 0.01622(11) Uani d 1 . .
H H12C 0.334665 0.237291 0.364075 0.019 Uiso calc 1 . .
H H12D 0.330136 0.226467 0.455799 0.019 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
Zn1 0.01365(3) 0.01277(3) 0.01329(3) -0.00112(2) 0.00014(2) -0.00022(2)
Cl1 0.02079(8) 0.01451(6) 0.01701(7) 0.00525(6) 0.00166(5) 0.00210(5)
N1A 0.0117(2) 0.0220(3) 0.0181(3) -0.00204(19) 0.00103(18) -0.0070(2)
N1B 0.0141(2) 0.01106(19) 0.0192(3) -0.00093(16) -0.00121(18) -0.00287(17)
Cl2 0.02268(9) 0.02343(9) 0.01374(7) -0.00702(7) 0.00123(6) 0.00172(6)
C2A 0.0117(2) 0.0145(2) 0.0149(2) -0.00067(18) 0.00108(17) -0.00124(18)
C2B 0.0142(2) 0.0115(2) 0.0135(2) -0.00064(17) 0.00143(17) -0.00060(16)
Cl3 0.01743(8) 0.01217(6) 0.02897(10) -0.00094(5) 0.00082(6) -0.00157(6)
N3A 0.0132(2) 0.0139(2) 0.0127(2) -0.00007(16) 0.00030(15) -0.00098(15)
N3B 0.0150(2) 0.01093(18) 0.0134(2) -0.00029(16) 0.00118(16) -0.00126(15)
Cl4 0.01708(8) 0.02447(9) 0.02043(8) -0.00490(7) -0.00384(6) 0.00143(6)
C4A 0.0116(2) 0.0189(3) 0.0168(3) -0.0002(2) -0.00079(19) -0.0033(2)
C4B 0.0157(3) 0.0120(2) 0.0171(3) -0.00189(19) 0.0005(2) -0.00154(18)
C4AA 0.0116(2) 0.0128(2) 0.0150(2) 0.00039(17) 0.00005(17) -0.00033(17)
C4AB 0.0142(2) 0.0118(2) 0.0128(2) -0.00191(18) 0.00138(17) -0.00057(16)
C5A 0.0123(2) 0.0165(3) 0.0201(3) -0.0004(2) 0.0017(2) 0.0008(2)
C5B 0.0146(3) 0.0158(3) 0.0192(3) -0.0023(2) 0.0005(2) -0.0004(2)
C6A 0.0158(3) 0.0180(3) 0.0212(3) 0.0010(2) 0.0052(2) 0.0023(2)
C6B 0.0142(3) 0.0190(3) 0.0206(3) 0.0000(2) 0.0011(2) 0.0011(2)
C7A 0.0192(3) 0.0164(3) 0.0169(3) 0.0027(2) 0.0048(2) 0.0008(2)
C7B 0.0165(3) 0.0154(3) 0.0182(3) 0.0022(2) 0.0023(2) 0.0003(2)
C8A 0.0177(3) 0.0159(3) 0.0156(3) 0.0021(2) 0.0011(2) -0.0019(2)
C8B 0.0161(3) 0.0125(2) 0.0165(3) 0.00052(19) 0.0011(2) -0.00113(18)
C8AA 0.0123(2) 0.0140(2) 0.0154(2) 0.00074(18) 0.00041(18) -0.00140(18)
C8AB 0.0134(2) 0.0115(2) 0.0130(2) -0.00062(17) 0.00100(17) -0.00091(16)
C9A 0.0123(3) 0.0234(3) 0.0208(3) -0.0012(2) 0.0024(2) -0.0026(3)
C9B 0.0138(3) 0.0171(3) 0.0209(3) -0.0010(2) 0.0007(2) -0.0004(2)
C10A 0.0168(3) 0.0210(3) 0.0207(3) -0.0002(2) 0.0060(2) 0.0014(2)
C10B 0.0165(3) 0.0192(3) 0.0190(3) 0.0028(2) 0.0008(2) -0.0008(2)
C11A 0.0203(3) 0.0198(3) 0.0167(3) 0.0020(2) 0.0057(2) 0.0001(2)
C11B 0.0195(3) 0.0196(3) 0.0190(3) 0.0047(2) 0.0032(2) -0.0025(2)
C12A 0.0190(3) 0.0186(3) 0.0130(2) -0.0003(2) 0.0012(2) -0.0017(2)
C12B 0.0206(3) 0.0122(2) 0.0158(3) 0.0021(2) 0.0009(2) -0.00163(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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
Cl4 Zn1 Cl3 . . 111.219(10) yes
Cl4 Zn1 Cl2 . . 115.057(11) yes
Cl3 Zn1 Cl2 . . 106.573(10) yes
Cl4 Zn1 Cl1 . . 109.994(13) yes
Cl3 Zn1 Cl1 . . 110.340(12) yes
Cl2 Zn1 Cl1 . . 103.331(11) yes
C2A N1A C8AA . . 122.76(7) ?
C2A N1A H1A . . 119.3(14) ?
C8AA N1A H1A . . 117.9(14) ?
C2B N1B C8AB . . 122.87(6) ?
C2B N1B H1B . . 117.3(14) ?
C8AB N1B H1B . . 119.4(14) ?
N3A C2A N1A . . 121.36(7) ?
N3A C2A C9A . . 121.75(7) ?
N1A C2A C9A . . 116.87(7) ?
N3B C2B N1B . . 121.29(7) ?
N3B C2B C9B . . 122.27(7) ?
N1B C2B C9B . . 116.41(7) ?
C2A N3A C4A . . 123.12(7) ?
C2A N3A C12A . . 123.38(7) ?
C4A N3A C12A . . 112.78(6) ?
C2B N3B C12B . . 123.39(7) ?
C2B N3B C4B . . 123.61(7) ?
C12B N3B C4B . . 112.65(6) ?
N3A C4A C4AA . . 113.01(6) ?
N3A C4A H4AA . . 109.0 ?
C4AA C4A H4AA . . 109.0 ?
N3A C4A H4AB . . 109.0 ?
C4AA C4A H4AB . . 109.0 ?
H4AA C4A H4AB . . 107.8 ?
N3B C4B C4AB . . 112.81(6) ?
N3B C4B H4BA . . 109.0 ?
C4AB C4B H4BA . . 109.0 ?
N3B C4B H4BB . . 109.0 ?
C4AB C4B H4BB . . 109.0 ?
H4BA C4B H4BB . . 107.8 ?
C8AA C4AA C5A . . 119.02(7) ?
C8AA C4AA C4A . . 120.02(7) ?
C5A C4AA C4A . . 120.88(7) ?
C8AB C4AB C5B . . 118.77(7) ?
C8AB C4AB C4B . . 120.22(7) ?
C5B C4AB C4B . . 120.99(7) ?
C4AA C5A C6A . . 120.35(8) ?
C4AA C5A H5AA . . 119.8 ?
C6A C5A H5AA . . 119.8 ?
C6B C5B C4AB . . 120.10(8) ?
C6B C5B H5BA . . 120.0 ?
C4AB C5B H5BA . . 120.0 ?
C7A C6A C5A . . 120.09(8) ?
C7A C6A H6AA . . 120.0 ?
C5A C6A H6AA . . 120.0 ?
C7B C6B C5B . . 120.48(8) ?
C7B C6B H6BA . . 119.8 ?
C5B C6B H6BA . . 119.8 ?
C6A C7A C8A . . 120.15(8) ?
C6A C7A H7AA . . 119.9 ?
C8A C7A H7AA . . 119.9 ?
C8B C7B C6B . . 119.85(8) ?
C8B C7B H7BA . . 120.1 ?
C6B C7B H7BA . . 120.1 ?
C7A C8A C8AA . . 119.08(8) ?
C7A C8A H8AA . . 120.5 ?
C8AA C8A H8AA . . 120.5 ?
C7B C8B C8AB . . 119.32(7) ?
C7B C8B H8BA . . 120.3 ?
C8AB C8B H8BA . . 120.3 ?
C4AA C8AA C8A . . 121.28(7) ?
C4AA C8AA N1A . . 118.41(7) ?
C8A C8AA N1A . . 120.31(7) ?
C4AB C8AB C8B . . 121.48(7) ?
C4AB C8AB N1B . . 118.97(7) ?
C8B C8AB N1B . . 119.53(7) ?
C2A C9A C10A . . 112.83(7) ?
C2A C9A H9AA . . 109.0 ?
C10A C9A H9AA . . 109.0 ?
C2A C9A H9AB . . 109.0 ?
C10A C9A H9AB . . 109.0 ?
H9AA C9A H9AB . . 107.8 ?
C2B C9B C10B . . 113.48(7) ?
C2B C9B H9BA . . 108.9 ?
C10B C9B H9BA . . 108.9 ?
C2B C9B H9BB . . 108.9 ?
C10B C9B H9BB . . 108.9 ?
H9BA C9B H9BB . . 107.7 ?
C11A C10A C9A . . 108.29(7) ?
C11A C10A H10A . . 110.0 ?
C9A C10A H10A . . 110.0 ?
C11A C10A H10B . . 110.0 ?
C9A C10A H10B . . 110.0 ?
H10A C10A H10B . . 108.4 ?
C11B C10B C9B . . 109.21(7) ?
C11B C10B H10C . . 109.8 ?
C9B C10B H10C . . 109.8 ?
C11B C10B H10D . . 109.8 ?
C9B C10B H10D . . 109.8 ?
H10C C10B H10D . . 108.3 ?
C12A C11A C10A . . 109.98(7) ?
C12A C11A H11A . . 109.7 ?
C10A C11A H11A . . 109.7 ?
C12A C11A H11B . . 109.7 ?
C10A C11A H11B . . 109.7 ?
H11A C11A H11B . . 108.2 ?
C12B C11B C10B . . 111.30(7) ?
C12B C11B H11C . . 109.4 ?
C10B C11B H11C . . 109.4 ?
C12B C11B H11D . . 109.4 ?
C10B C11B H11D . . 109.4 ?
H11C C11B H11D . . 108.0 ?
N3A C12A C11A . . 113.56(7) ?
N3A C12A H12A . . 108.9 ?
C11A C12A H12A . . 108.9 ?
N3A C12A H12B . . 108.9 ?
C11A C12A H12B . . 108.9 ?
H12A C12A H12B . . 107.7 ?
N3B C12B C11B . . 114.03(7) ?
N3B C12B H12C . . 108.7 ?
C11B C12B H12C . . 108.7 ?
N3B C12B H12D . . 108.7 ?
C11B C12B H12D . . 108.7 ?
H12C C12B H12D . . 107.6 ?
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
Zn1 Cl4 . 2.2484(3) yes
Zn1 Cl3 . 2.2664(4) yes
Zn1 Cl2 . 2.2868(4) yes
Zn1 Cl1 . 2.3019(3) yes
N1A C2A . 1.3373(11) yes
N1A C8AA . 1.4096(11) ?
N1A H1A . 0.89(2) ?
N1B C2B . 1.3317(10) yes
N1B C8AB . 1.4005(10) ?
N1B H1B . 0.83(2) ?
C2A N3A . 1.3102(10) yes
C2A C9A . 1.4994(12) ?
C2B N3B . 1.3114(9) yes
C2B C9B . 1.4952(12) ?
N3A C4A . 1.4680(11) ?
N3A C12A . 1.4759(11) ?
N3B C12B . 1.4735(10) ?
N3B C4B . 1.4735(11) ?
C4A C4AA . 1.4998(11) ?
C4A H4AA . 0.9900 ?
C4A H4AB . 0.9900 ?
C4B C4AB . 1.4981(11) ?
C4B H4BA . 0.9900 ?
C4B H4BB . 0.9900 ?
C4AA C8AA . 1.3912(11) ?
C4AA C5A . 1.3927(11) ?
C4AB C8AB . 1.3891(10) ?
C4AB C5B . 1.3951(12) ?
C5A C6A . 1.3941(13) ?
C5A H5AA . 0.9500 ?
C5B C6B . 1.3944(13) ?
C5B H5BA . 0.9500 ?
C6A C7A . 1.3930(14) ?
C6A H6AA . 0.9500 ?
C6B C7B . 1.3928(13) ?
C6B H6BA . 0.9500 ?
C7A C8A . 1.3936(13) ?
C7A H7AA . 0.9500 ?
C7B C8B . 1.3858(12) ?
C7B H7BA . 0.9500 ?
C8A C8AA . 1.3965(11) ?
C8A H8AA . 0.9500 ?
C8B C8AB . 1.3962(11) ?
C8B H8BA . 0.9500 ?
C9A C10A . 1.5257(14) ?
C9A H9AA . 0.9900 ?
C9A H9AB . 0.9900 ?
C9B C10B . 1.5262(13) ?
C9B H9BA . 0.9900 ?
C9B H9BB . 0.9900 ?
C10A C11A . 1.5193(14) ?
C10A H10A . 0.9900 ?
C10A H10B . 0.9900 ?
C10B C11B . 1.5218(13) ?
C10B H10C . 0.9900 ?
C10B H10D . 0.9900 ?
C11A C12A . 1.5140(13) ?
C11A H11A . 0.9900 ?
C11A H11B . 0.9900 ?
C11B C12B . 1.5149(14) ?
C11B H11C . 0.9900 ?
C11B H11D . 0.9900 ?
C12A H12A . 0.9900 ?
C12A H12B . 0.9900 ?
C12B H12C . 0.9900 ?
C12B H12D . 0.9900 ?
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
N1A H1A Cl2 . 0.89(2) 2.44(2) 3.2659(8) 155.9(19) yes
N1B H1B Cl1 2_545 0.83(2) 2.352(19) 3.1661(7) 166.6(18) yes
C11A H11A Cg9 3_655 0.99 2.67 3.5718(10) 151 yes
C12B H12D Cg3 4_666 0.99 2.57 3.4002(10) 142 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
C8AA N1A C2A N3A . . . . 2.92(13) ?
C8AA N1A C2A C9A . . . . -175.40(8) ?
C8AB N1B C2B N3B . . . . -2.13(12) ?
C8AB N1B C2B C9B . . . . 179.87(7) ?
N1A C2A N3A C4A . . . . 7.04(12) ?
C9A C2A N3A C4A . . . . -174.72(8) ?
N1A C2A N3A C12A . . . . 176.62(8) ?
C9A C2A N3A C12A . . . . -5.15(12) ?
N1B C2B N3B C12B . . . . 177.97(7) ?
C9B C2B N3B C12B . . . . -4.15(12) ?
N1B C2B N3B C4B . . . . 5.30(12) ?
C9B C2B N3B C4B . . . . -176.82(7) ?
C2A N3A C4A C4AA . . . . -13.21(11) ?
C12A N3A C4A C4AA . . . . 176.22(7) ?
C2B N3B C4B C4AB . . . . -5.72(11) ?
C12B N3B C4B C4AB . . . . -179.08(7) ?
N3A C4A C4AA C8AA . . . . 10.43(11) ?
N3A C4A C4AA C5A . . . . -172.68(7) ?
N3B C4B C4AB C8AB . . . . 3.35(10) ?
N3B C4B C4AB C5B . . . . -178.68(7) ?
C8AA C4AA C5A C6A . . . . 0.99(12) ?
C4A C4AA C5A C6A . . . . -175.93(8) ?
C8AB C4AB C5B C6B . . . . 0.16(12) ?
C4B C4AB C5B C6B . . . . -177.84(8) ?
C4AA C5A C6A C7A . . . . -1.52(13) ?
C4AB C5B C6B C7B . . . . 0.17(14) ?
C5A C6A C7A C8A . . . . 0.87(13) ?
C5B C6B C7B C8B . . . . -0.33(14) ?
C6A C7A C8A C8AA . . . . 0.29(13) ?
C6B C7B C8B C8AB . . . . 0.15(13) ?
C5A C4AA C8AA C8A . . . . 0.18(12) ?
C4A C4AA C8AA C8A . . . . 177.12(8) ?
C5A C4AA C8AA N1A . . . . -179.12(8) ?
C4A C4AA C8AA N1A . . . . -2.18(11) ?
C7A C8A C8AA C4AA . . . . -0.81(12) ?
C7A C8A C8AA N1A . . . . 178.47(8) ?
C2A N1A C8AA C4AA . . . . -5.18(13) ?
C2A N1A C8AA C8A . . . . 175.52(8) ?
C5B C4AB C8AB C8B . . . . -0.34(12) ?
C4B C4AB C8AB C8B . . . . 177.67(7) ?
C5B C4AB C8AB N1B . . . . -178.78(7) ?
C4B C4AB C8AB N1B . . . . -0.77(11) ?
C7B C8B C8AB C4AB . . . . 0.19(12) ?
C7B C8B C8AB N1B . . . . 178.62(8) ?
C2B N1B C8AB C4AB . . . . -0.11(12) ?
C2B N1B C8AB C8B . . . . -178.59(8) ?
N3A C2A C9A C10A . . . . 21.96(12) ?
N1A C2A C9A C10A . . . . -159.73(8) ?
N3B C2B C9B C10B . . . . 20.32(12) ?
N1B C2B C9B C10B . . . . -161.70(8) ?
C2A C9A C10A C11A . . . . -49.37(10) ?
C2B C9B C10B C11B . . . . -46.34(10) ?
C9A C10A C11A C12A . . . . 61.61(10) ?
C9B C10B C11B C12B . . . . 57.99(10) ?
C2A N3A C12A C11A . . . . 17.27(11) ?
C4A N3A C12A C11A . . . . -172.19(7) ?
C10A C11A C12A N3A . . . . -45.61(10) ?
C2B N3B C12B C11B . . . . 15.61(11) ?
C4B N3B C12B C11B . . . . -171.01(7) ?
C10B C11B C12B N3B . . . . -42.79(10) ?

_cod_database_fobs_code 2243836