#------------------------------------------------------------------------------
#$Date: 2023-12-01 04:58:34 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312363.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_2312363
loop_
_publ_author_name
'Adach, Anna'
'Tyszka-Czochara, Małgorzata'
'Daszkiewicz, Marek'
_publ_section_title
;
 An efficient one-pot synthesis of pyrazole complexes formed in situ:
 synthesis, crystal structure, Hirshfeld surface analysis and in vitro
 biological properties.
;
_journal_coeditor_code           DG3048
_journal_issue                   12
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              520
_journal_page_last               529
_journal_paper_doi               10.1107/S2053229623010021
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Co0.20 Zn0.80 Cl2 (C5 H8 N2)2]'
_chemical_formula_moiety         'C10 H16 Cl2 Co0.20 N4 Zn0.80'
_chemical_formula_sum            'C10 H16 Cl2 Co0.2 N4 Zn0.8'
_chemical_formula_weight         327.25
_chemical_name_systematic
;
Dichloridobis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^1^)cobalt/zinc(0.2/0.8)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.8239(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0191(3)
_cell_length_b                   8.3040(2)
_cell_length_c                   23.9862(5)
_cell_measurement_reflns_used    6072
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5120
_cell_measurement_theta_min      2.9620
_cell_volume                     2976.08(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.4350
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type
'Rigaku Xcalibur diffractometer with a Sapphire 1 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12774
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.973
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       prism
_exptl_crystal_F_000             1339
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+1.5736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2830
_reflns_number_total             3474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3048sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H16 Cl2 Co0.20 N4 Zn0.80'
_cod_database_code               2312363
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
   0   0  -6 5249.13 82.7849   1
   0   0   6 5225.38 67.4379   6
   0   0  -8 1080.57 44.8411   1
   0   0   8 780.751 31.7633   6
   0   0  -8 758.839 31.4678   4
   0   0 -10 5584.34 110.438   1
   0   0  10 5286.72 89.2309   6
   0   0 -10 5414.64 91.5167   4
   0   0 -12 11117.2 170.905   1
   0   0  12 10679.0 140.060   6
   0   0 -12 11093.4 143.851   4
   0   0 -14 85053.4 514.799   1
   0   0  14 85240.2 427.453   6
   0   0 -14 86186.2 433.715   4
   0   0 -16 7352.31 164.958   1
   0   0  16 7530.36 138.011   6
   0   0 -16 7553.00 138.793   4
   0   0  18 11570.4 181.806   6
   0   0 -18 11359.7 217.125   1
   0   0 -20 24166.3 337.622   1
   0   0 -22 254.147 43.8816   1
   0   0 -24 7291.50 209.293   1
   0   0 -26 794.049 81.0752   1
   0   0 -28 308.324 57.2435   1
   0   0 -30 289.474 60.1441   1
   0  -2   0 121197. 373.012   3
   0   2   0 120919. 322.385   6
   0  -2   1 8947.25 101.260   3
   0  -2  -1 9121.73 104.434   3
   0   2  -1 9242.79 82.6656   6
   0   2   1 8972.70 93.2239   6
   0   2  -1 9031.56 98.7889   4
   0  -2  -2 33490.1 201.579   3
   0  -2   2 33415.1 192.726   3
   0  -2   2 33461.5 192.347   2
   0   2  -2 33985.2 149.239   6
   0   2   2 33286.1 190.250   6
   0   2  -2 33464.9 200.630   4
   0  -2  -3 27196.3 184.020   3
   0  -2   3 27200.2 173.034   3
   0  -2   3 27229.4 172.201   2
   0   2   3 26921.2 181.912   6
   0   2  -3 27010.5 190.417   4
   0  -2   4 22329.7 153.830   3
   0  -2   4 21943.7 156.882   2
   0  -2  -4 22026.7 166.913   3
   0  -2  -4 22442.0 162.193   1
   0   2   4 21665.6 172.252   6
   0   2  -4 21644.1 179.892   4
   0  -2   5 4030.05 68.7888   2
   0  -2   5 4056.42 65.3920   3
   0  -2  -5 3883.10 72.2044   3
   0  -2  -5 4017.44 75.0142   1
   0   2   5 3956.74 78.5416   6
   0   2  -5 4268.89 67.5178   5
   0   2  -5 3945.38 81.5455   4
   0  -2   6 719.372 28.4009   3
   0  -2   6 679.642 29.9148   2
   0  -2  -6 677.126 32.4070   3
   0   2  -6 660.878 28.5863   1
   0  -2  -6 641.113 34.2697   1
   0   2  -6 713.403 30.4583   5
   0   2   6 679.249 37.1407   6
   0   2  -6 624.959 36.7772   4
   0  -2   7 21679.3 168.377   2
   0  -2  -7 21995.9 173.743   3
   0   2  -7 22231.3 170.743   1
   0  -2  -7 21720.0 199.216   1
   0   2  -7 21757.5 166.034   5
   0   2   7 21055.4 194.850   6
   0   2  -7 21604.0 205.983   4
   0  -2  -8 39660.7 236.095   3
   0  -2   8 39137.4 234.448   2
   0   2  -8 40140.2 247.235   1
   0  -2  -8 39744.6 285.309   1
   0   2  -8 40066.5 236.323   5
   0   2   8 39909.9 277.897   6
   0   2  -8 40047.8 291.265   4
   0  -2   9 2834.27 65.4321   2
   0  -2  -9 2669.19 63.1563   3
   0   2  -9 2740.88 69.4487   1
   0  -2  -9 2764.81 80.5895   1
   0  -2   9 2704.66 47.2829   6
   0   2   9 2780.79 78.1883   6
   0   2  -9 2865.58 66.9366   5
   0   2  -9 2803.92 81.0807   4
   0  -2  10 423.290 27.9385   2
   0  -2 -10 383.815 26.1629   3
   0   2 -10 433.617 30.7659   1
   0  -2 -10 377.176 33.3995   1
   0   2 -10 413.620 28.6025   5
   0   2  10 363.635 33.2400   6
   0  -2  10 356.486 19.4260   6
   0   2 -10 391.491 34.7276   4
   0  -2 -11 851.758 37.9062   3
   0  -2  11 848.820 39.8620   2
   0  -2 -11 934.251 53.3462   1
   0   2 -11 962.859 47.4568   1
   0   2  11 918.381 50.8835   6
   0   2 -11 884.296 40.9007   5
   0  -2  11 815.923 30.4633   6
   0   2 -11 852.366 49.9298   4
   0  -2 -12 3480.82 74.2775   3
   0  -2  12 3555.98 82.4924   2
   0   2 -12 3537.62 92.4726   1
   0  -2 -12 3374.01 102.727   1
   0  -2  12 3476.01 64.3335   6
   0   2  12 3514.14 97.2866   6
   0   2 -12 3620.84 101.935   4
   0  -2 -13 66.8483 15.6397   3
   0   2 -13 56.2737 20.5304   1
   0  -2  13 50.2245 15.3052   2
   0  -2 -13 39.8982 22.4008   1
   0   2  13 34.0972 21.0873   6
   0  -2  13 54.4549 12.5244   6
   0   2 -13 55.1559 22.1857   4
   0  -2  14 1417.25 56.7826   2
   0   2 -14 1532.14 67.4747   1
   0  -2 -14 1516.40 74.7313   1
   0   2  14 1484.77 69.0721   6
   0   2 -14 1427.40 69.7637   4
   0  -2  15 10140.7 153.270   2
   0  -2 -15 10324.6 197.326   1
   0   2 -15 10302.1 179.281   1
   0   2  15 10394.1 182.338   6
   0   2 -15 10471.7 188.158   4
   0  -2  16 16533.5 201.254   2
   0  -2 -16 16601.5 257.424   1
   0   2 -16 16300.9 232.567   1
   0   2  16 16917.2 238.758   6
   0   2 -16 16316.5 240.093   4
   0   2 -17 209.556 35.2425   1
   0  -2 -17 177.491 39.2101   1
   0   2  17 189.540 38.6760   6
   0   2 -17 171.500 35.3133   4
   0  -2 -18 1986.08 98.6622   1
   0   2 -18 1853.14 87.4505   1
   0   2  18 1949.00 89.6147   6
   0   2 -18 1821.20 86.4006   4
   0   2 -19 1762.26 88.2277   1
   0  -2 -19 1760.79 97.6805   1
   0   2  19 1714.37 86.4399   6
   0   2 -19 1848.87 90.1925   4
   0   2 -20 12379.4 235.041   1
   0  -2 -20 12903.8 257.466   1
   0   2  20 12365.4 227.843   6
   0   2 -20 12888.9 235.874   4
   0  -2 -21 234.543 48.5729   1
   0   2 -21 233.342 41.1552   1
   0   2  21 295.428 48.1860   6
   0   2 -21 221.490 41.9750   4
   0   2 -22 1705.16 94.4687   1
   0  -2 -22 1836.03 106.776   1
   0   2  22 1593.05 90.1505   6
   0   2 -22 1531.18 89.0501   4
   0  -2 -23 946.922 83.7392   1
   0   2 -23 955.049 74.5503   1
   0   2  23 987.762 75.1351   6
   0  -2 -24 687.172 74.8455   1
   0   2 -24 684.076 68.5466   1
   0   2  24 669.277 65.9520   6
   0   2 -25 585.460 64.1461   1
   0  -2 -25 555.701 68.3071   1
   0  -2 -26 670.387 76.5238   1
   0   2 -26 667.611 71.0556   1
   0  -2 -27 110.403 42.7881   1
   0   2 -27 108.521 45.1934   1
   0  -2 -28 640.863 81.4956   1
   0   2 -28 640.025 71.5221   1
   0  -2 -29 129.199 47.6886   1
   0   2 -29 259.475 57.8521   1
   0   2 -30 121.730 49.3661   1
   0  -4   0 1628.91 64.6154   3
   0   4   0 1528.76 53.4123   6
   0   4   0 1572.59 57.2214   4
   0  -4  -1 1503.76 62.5396   3
   0  -4   1 1625.37 64.2546   3
   0  -4  -1 1640.73 43.0104   1
   0   4   1 1607.46 56.4355   6
   0   4  -1 1632.99 52.8030   6
   0   4  -1 1561.12 58.8355   4
   0   4   1 1510.54 54.4337   4
   0  -4   2 793.598 45.7514   3
   0  -4  -2 874.349 49.6471   3
   0  -4  -2 851.024 33.3379   1
   0   4  -2 863.936 38.4304   6
   0   4   2 937.675 45.2756   6
   0   4  -2 873.731 46.6199   4
   0   4   2 838.131 40.4175   4
   0  -4  -3 11532.4 171.644   3
   0  -4   3 11278.1 162.977   3
   0  -4  -3 11685.2 128.617   1
   0   4   3 11717.3 157.781   6
   0   4  -3 11457.7 129.193   6
   0   4  -3 11412.0 164.047   4
   0   4   3 11277.6 136.455   4
   0  -4  -4 7138.53 135.783   3
   0  -4   4 7282.81 130.541   3
   0  -4  -4 7070.07 106.256   1
   0   4  -4 7141.17 118.529   5
   0   4   4 7333.83 129.568   6
   0   4  -4 7042.38 97.9926   6
   0   4   4 7036.50 104.506   4
   0   4  -4 7265.91 135.408   4
   0  -4   5 3646.27 92.1152   2
   0  -4   5 3644.74 92.8945   3
   0  -4  -5 3604.43 97.9096   3
   0  -4  -5 3557.26 80.0632   1
   0   4  -5 3686.55 68.6282   6
   0   4   5 3627.55 94.8832   6
   0   4  -5 3670.64 84.9548   5
   0   4  -5 3692.20 100.600   4
   0   4   5 3444.68 71.2911   4
   0  -4   6 5834.90 116.232   2
   0  -4  -6 5524.42 121.787   3
   0  -4   6 5597.83 113.810   3
   0  -4  -6 5548.94 105.554   1
   0   4  -6 5779.92 83.5158   6
   0   4  -6 5654.36 106.205   5
   0   4   6 5547.22 120.371   6
   0   4   6 5321.94 85.5668   4
   0   4  -6 5708.54 128.460   4
   0  -4   7 27645.1 249.742   3
   0  -4   7 27276.3 250.474   2
   0  -4  -7 26948.8 268.915   3
   0  -4  -7 27143.1 246.171   1
   0   4  -7 27017.7 233.670   5
   0   4   7 27245.4 270.264   6
   0   4  -7 27212.5 283.503   4
   0  -4  -8 16988.0 215.668   3
   0  -4   8 17257.6 196.668   3
   0  -4   8 17587.0 201.297   2
   0  -4  -8 17284.5 205.149   1
   0   4   8 17466.8 224.141   6
   0   4  -8 17486.6 187.945   5
   0   4  -8 17574.4 234.778   4
   0  -4  -9 105.990 25.0301   3
   0  -4   9 129.399 23.1584   3
   0  -4  -9 130.389 24.6351   1
   0  -4   9 147.346 24.1237   2
   0   4  -9 136.717 23.2651   5
   0   4   9 134.263 30.3436   6
   0   4  -9 115.798 29.8052   4
   0  -4  10 1310.83 55.1418   3
   0  -4  10 1389.46 59.2126   2
   0  -4 -10 1333.48 64.4346   3
   0  -4 -10 1314.06 63.3425   1
   0   4 -10 1130.85 51.2462   5
   0   4  10 1277.63 68.0081   6
   0   4 -10 1337.67 71.9261   4
   0  -4  11 6146.52 115.378   3
   0  -4 -11 5900.34 130.758   3
   0  -4  11 6103.82 123.269   2
   0  -4 -11 6008.28 138.905   1
   0   4 -11 6091.11 118.196   5
   0   4  11 6099.81 145.583   6
   0   4 -11 6124.91 151.537   4
   0  -4  12 4627.43 108.872   2
   0  -4 -12 4477.42 115.236   3
   0  -4 -12 4489.35 124.951   1
   0   4  12 4558.43 130.021   6
   0   4 -12 4487.76 104.459   5
   0   4 -12 4575.76 134.883   4
   0  -4  13 2338.52 79.3408   2
   0  -4 -13 2173.76 81.9194   3
   0  -4 -13 2353.40 94.7268   1
   0   4 -13 2363.76 77.3569   1
   0   4 -13 2309.41 77.3411   5
   0   4  13 2349.10 98.0140   6
   0   4 -13 2263.09 98.8736   4
   0  -4 -14 49.7540 24.2465   3
   0  -4 -14 39.9959 27.5464   1
   0   4  14 1.05664 30.5857   6
   0   4 -14 15.8452 28.3014   4
   0  -4 -15 284.355 42.0857   1
   0   4  15 286.715 45.4620   6
   0   4 -15 236.681 39.0329   4
   0  -4 -16 4932.41 149.594   1
   0   4  16 4976.84 149.915   6
   0   4 -16 4791.95 152.264   4
   0  -4 -17 3799.97 134.379   1
   0   4  17 3867.82 135.418   6
   0   4 -17 3780.90 138.551   4
   0  -4 -18 64.0407 29.6029   1
   0   4  18 117.816 38.8004   6
   0   4 -18 77.6284 34.4877   4
   0  -4 -19 376.573 51.1821   1
   0   4  19 359.408 52.6189   6
   0   4 -19 475.169 57.4539   4
   0  -4 -20 1052.78 80.9274   1
   0   4  20 1000.99 80.0845   6
   0   4 -20 1112.46 84.8383   4
   0  -4 -21 1.57481 30.8459   1
   0   4  21-15.2233 34.4928   6
   0   4 -21 25.4356 32.9942   4
   0  -4 -22 641.089 67.3254   1
   0   4  22 610.385 68.0387   6
   0   4 -22 605.105 65.7027   4
   0  -4 -23 1686.78 110.535   1
   0   4  23 1714.38 107.482   6
   0   4 -23 1743.60 107.742   4
   0  -4 -24 147.101 46.6891   1
   0   4  24 82.7318 41.5301   6
   0   4 -24 63.8065 35.7091   4
   0  -4 -25 15.2090 35.4002   1
   0   4  25-20.4511 37.4391   6
   0   4 -25-4.02278 38.9545   4
   0  -4 -26 610.061 75.5780   1
   0   4  26 615.745 72.7815   6
   0   4 -26 727.715 81.0437   4
   0  -4 -27 389.813 67.4324   1
   0   4  27 367.110 64.8167   6
   0  -4 -28 296.097 61.7486   1
   0   4  28 418.048 69.2781   6
   0  -6   0 11198.0 209.034   3
   0   6   0 11210.9 177.284   6
   0   6   0 11393.5 188.569   4
   0  -6  -1 235.265 39.9967   3
   0  -6   1 258.919 42.4726   3
   0   6   1 237.023 34.9823   6
   0   6  -1 267.419 33.7810   6
   0   6  -1 286.699 36.0098   4
   0   6   1 237.758 32.6949   4
   0  -6  -2 218.860 40.8243   3
   0  -6   2 165.957 36.6552   3
   0   6  -2 151.925 26.8432   6
   0   6   2 164.802 33.2739   6
   0   6  -2 151.661 32.2356   4
   0   6   2 142.660 27.1838   4
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   2  10 -12 118.678 51.6438   4
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   2 -10  -9 838.458 93.3309   3
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   2  10  -9 601.531 76.7915   4
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   3   1 -31 280.803 59.9326   1
   3  -1 -30 233.619 55.6617   1
   3   1 -30 265.592 58.5224   1
   3   1 -29 889.294 85.9644   1
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   3   1 -28 28.1532 35.1416   1
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   3  -1 -27 2047.63 128.142   1
   3   1 -27 2128.27 122.408   1
   3   1 -26 475.288 62.6313   1
   3  -1 -26 558.138 70.9382   1
   3   1 -25 2479.86 126.011   1
   3  -1 -25 2689.04 135.966   1
   3   1 -24 51.9684 35.2329   1
   3  -1 -24 22.1453 32.4476   1
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   3   1 -23 1463.79 92.3900   1
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   3   1 -22 14.1144 32.1917   1
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   3  -1 -21 574.490 63.1266   1
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   3  -1 -20 1856.47 101.401   1
   3   1 -20 1684.12 90.4770   1
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   3   1 -19 402.691 46.5014   1
   3  -1 -19 597.354 62.6870   1
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   3  -1 -18 2277.16 103.944   1
   3   1 -18 2369.83 98.6887   1
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   3   1 -18 2142.63 95.1103   4
   3   1 -17 3453.81 114.563   1
   3  -1 -17 3435.05 122.991   1
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   3   1 -17 3394.06 114.837   4
   3   1 -16 835.395 57.6866   1
   3  -1 -16 810.947 61.1980   1
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   9  -1   6 130.670 31.2524   2
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 -17   5  -4 444.257 75.0550   3
 -18   0  16 392.988 65.7920   3
 -18   0  14-19.3338 42.3336   3
  18   0 -12 257.827 55.2919   1
 -18   0  12 203.769 54.5161   3
  18   0 -10 33.8407 35.0302   1
 -18   0  10 83.2089 44.4975   3
  18   0  -8 409.310 66.3732   1
 -18   0   8 334.847 62.7446   3
  18   0  -6 302.416 57.0442   1
 -18   0   6 355.871 64.2104   3
  18   0  -4 1498.40 114.926   1
 -18   0   4 1569.79 116.920   3
  18   0  -2 75.2853 40.1587   1
 -18   0   2 158.565 54.4827   3
  18   0   0 1746.15 125.579   1
 -18   0   0 2210.10 134.355   3
 -18   0  -2 314.405 62.4086   3
 -18   0  -4 621.743 79.6318   3
 -18   0  -6 78.4431 40.6215   3
 -18   0  -8 261.518 54.8522   3
  18   0   8 396.121 64.2473   2
  18   0  10 400.533 68.9607   2
 -18  -2  15 56.0079 42.5265   3
  18   2 -15-47.2578 52.2319   5
 -18   2  14-36.5253 43.8920   3
 -18  -2  14-39.6928 39.3150   3
  18   2 -14-56.6843 46.2457   5
 -18   2  13 59.7851 44.7518   3
 -18  -2  13-66.0577 46.7228   3
  18   2 -13-63.5674 44.6364   5
  18  -2 -13 124.768 54.2474   1
 -18   2  12 262.709 61.0627   3
 -18  -2  12 207.821 58.5829   3
  18   2 -12 341.439 62.9132   5
  18  -2 -12 298.367 63.1231   1
 -18   2  11-2.11210 40.1184   3
 -18  -2  11 12.9489 41.0399   3
  18   2 -11 18.8798 37.4065   5
  18  -2 -11 44.5425 45.1527   1
 -18   2  10 2.93943 46.6892   3
 -18  -2  10 49.0434 46.5461   3
  18  -2 -10 33.0264 42.3484   1
 -18   2   9 83.4481 47.7758   3
 -18  -2   9 105.063 45.8004   3
  18  -2  -9 205.556 57.5706   1
 -18   2   8 803.393 87.2234   3
 -18  -2   8 884.879 90.8881   3
  18  -2  -8 926.940 99.4771   1
 -18   2   7 49.0510 51.7630   3
 -18  -2   7-25.1576 49.4541   3
  18  -2  -7-26.0135 46.0708   1
 -18   2   6 69.3550 49.7410   3
 -18  -2   6 9.78948 46.8436   3
  18  -2  -6 124.599 52.1312   1
 -18   2   5 135.222 52.1639   3
 -18  -2   5 204.257 58.3193   3
  18  -2  -5 210.069 61.7827   1
 -18   2   4 890.455 92.1007   3
 -18  -2   4 942.545 97.4011   3
  18  -2  -4 743.331 92.0672   1
 -18  -2   3 50.8078 52.3754   3
  18  -2  -3 73.9207 50.5462   1
 -18   2   2 101.279 48.6645   3
 -18  -2   2 101.043 55.9288   3
  18  -2  -2-4.07432 43.6993   1
 -18   2   1 640.632 77.7529   3
 -18  -2   1 651.221 85.6609   3
  18  -2  -1 442.267 74.4350   1
 -18   2   0 414.556 69.6582   3
 -18  -2   0 272.630 63.9961   3
  18  -2   0 343.387 75.6349   1
 -18   2  -1 59.9695 46.8904   3
 -18  -2  -1 78.8818 47.1345   3
  18  -2   1 38.3827 46.5492   1
 -18   2  -2 149.626 52.9046   3
 -18  -2  -2 169.955 59.2879   3
  18  -2   2 156.383 59.1993   1
 -18   2  -3 164.800 53.6545   3
 -18  -2  -3 99.9484 53.3316   3
 -18   2  -4 388.846 63.1507   3
 -18  -2  -4 392.683 69.3037   3
 -18   2  -5 3.16911 40.0955   3
 -18  -2  -5 9.28059 47.5760   3
  18  -2   5-92.2379 48.7545   2
 -18   2  -6 712.649 81.8309   3
 -18  -2  -6 652.052 83.6074   3
  18  -2   6 722.861 82.1300   2
 -18   2  -7 47.7841 41.2719   3
 -18  -2  -7 92.7399 47.5358   3
  18  -2   7 113.337 48.4048   2
 -18  -2  -8 143.208 50.8727   3
  18  -2   8 152.114 48.4381   2
  18   4  -9 373.961 68.5334   5
  18   4  -8 435.287 75.3315   5
  18   4  -7 13.4933 42.2421   5
  18   4  -6 144.726 54.1988   5
  18   4  -5 127.146 54.6857   5
  18   4  -4 74.1287 40.5602   5
  18  -4   2 162.366 47.2190   2
  18  -4   3 109.846 43.1325   2
  19  -1 -11 119.594 43.3511   1
  19  -1 -10-133.223 53.9814   1
  19  -1  -9 358.610 66.5610   1
  19  -1  -8 39.6761 42.5958   1
  19  -1  -7 168.563 56.9368   1
 -19  -1   7 80.6871 50.9594   3
  19  -1  -6 34.5100 36.4752   1
 -19   1   6 94.4005 53.1635   3
 -19  -1   6 145.220 51.9576   3
  19  -1  -5 487.396 74.0476   1
 -19   1   5 734.363 91.6453   3
 -19  -1   5 833.184 94.1136   3
 -19   1   4-33.1217 46.0936   3
 -19  -1   4-21.3434 45.7058   3
  19  -1  -3 61.9818 41.8874   1
 -19   1   3 129.684 53.7874   3
 -19  -1   3 53.2379 49.3967   3
  19  -1  -2 112.787 49.7264   1
 -19  -1   2-9.29840 44.2986   3
  19  -1  -1 460.499 78.5548   1
 -19   1   1 493.728 75.0197   3
 -19  -1   1 390.915 66.8952   3
  19  -1   0-14.0534 44.4320   1
 -19   1   0 47.9158 44.3129   3
 -19  -1   0 60.9398 51.4198   3
  19  -1   1 129.486 56.0962   1
 -19   1  -1 87.8666 46.6818   3
 -19  -1  -1 0.44106 45.3312   3
  19  -1   2 25.3597 50.6456   1
 -19   1  -2-82.1001 46.7735   3
 -19   1  -3 291.217 61.1211   3
 -19  -1  -3 188.338 56.2308   3
 -19   1  -4-39.3280 43.6208   3
  20   0  -4 62.9932 38.7364   1
   0   0   0    0.00    0.00   0
TITL 15-AN_1aabs in C2/c
REM C2/c (#15 in standard setting)
CELL 0.71073  15.019092   8.304006  23.986237  90.0000  95.8239  90.0000
ZERR    8.00   0.000301   0.000180   0.000490   0.0000   0.0019   0.0000
LATT  7
SYMM -x, y,-z+1/2
SFAC C H N Cl Co Zn
UNIT 80.00 128.00 32.00 16.00 0.40 7.60
SIZE 0.08 0.13 0.28
TREF
HKLF 4
END
;
_shelx_hkl_checksum              87944
_shelx_res_file
;
TITL 15-AN_1aabs in C2/c
    15-AN_1aabs.res
    created by SHELXL-2018/3 at 12:35:34 on 01-Dec-2021
REM C2/c (#15 in standard setting)
CELL 0.71073  15.0191   8.3040  23.9862  90.0000  95.8239  90.0000
ZERR    8.00   0.0003   0.0002   0.0005   0.0000   0.0019   0.0000
LATT  7
SYMM -x, y,-z+1/2
SFAC C H N Cl Zn Co
UNIT 80 128 32 16 6.4 1.6
LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 9
BOND $H
CONF
EQIV $1 -x, y, -z+1/2
HTAB N12 Cl1_$1
EQIV $2 x+1/2, y+1/2, z
HTAB C17 Cl1_$2
EQIV $3 -x+1/2, -y+1/2, -z+1
HTAB N22 Cl2_$3
ACTA
FMAP 2
PLAN 20
EADP ZN1 CO1
EXYZ ZN1 CO1
WGHT    0.036200    1.573600
FVAR       1.18790   0.75205
ZN1   5    0.115693    0.219632    0.378873    10.80000    0.04580    0.05119 =
         0.03911    0.00170   -0.00415   -0.00691
CO1   6    0.115693    0.219632    0.378873    10.20000    0.04580    0.05119 =
         0.03911    0.00170   -0.00415   -0.00691
CL1   4   -0.001173    0.112900    0.327144    11.00000    0.06072    0.10005 =
         0.05979    0.00646   -0.01357   -0.03309
CL2   4    0.174482    0.089806    0.454888    11.00000    0.09744    0.06157 =
         0.05979    0.01529   -0.02435   -0.01054
N11   3    0.201359    0.261276    0.321069    11.00000    0.04606    0.05789 =
         0.04314   -0.00273   -0.00127   -0.00670
N12   3    0.177872    0.251727    0.265003    11.00000    0.05091    0.06399 =
         0.04396   -0.00429   -0.00369   -0.00960
AFIX  43
H12   2    0.126581    0.218817    0.250131    11.00000   -1.20000
AFIX   0
C13   1    0.244193    0.299713    0.235762    11.00000    0.06256    0.06156 =
         0.04789    0.00005    0.00700   -0.00656
C14   1    0.313512    0.342936    0.273940    11.00000    0.05338    0.07018 =
         0.05735    0.00267    0.00632   -0.01252
AFIX  43
H14   2    0.369156    0.381234    0.266248    11.00000   -1.20000
AFIX   0
C15   1    0.284827    0.318610    0.326669    11.00000    0.04693    0.05780 =
         0.05296   -0.00266   -0.00095   -0.00842
C16   1    0.234170    0.301170    0.173141    11.00000    0.09342    0.12659 =
         0.04841    0.00311    0.00677   -0.02024
AFIX 137
H16A  2    0.253928    0.199976    0.159463    11.00000   -1.50000
H16B  2    0.269697    0.386612    0.160001    11.00000   -1.50000
H16C  2    0.172444    0.317857    0.159730    11.00000   -1.50000
AFIX   0
C17   1    0.332089    0.347460    0.383250    11.00000    0.06012    0.11509 =
         0.06046    0.00180   -0.00807   -0.03150
AFIX 137
H17A  2    0.381850    0.418378    0.380227    11.00000   -1.50000
H17B  2    0.353387    0.246901    0.399227    11.00000   -1.50000
H17C  2    0.291568    0.395742    0.406854    11.00000   -1.50000
AFIX   0
N21   3    0.093375    0.440465    0.409689    11.00000    0.06261    0.05714 =
         0.03848    0.00124   -0.00381    0.00206
N22   3    0.119265    0.476804    0.463974    11.00000    0.07312    0.06267 =
         0.03745    0.00241   -0.00335    0.00365
AFIX  43
H22   2    0.143279    0.408800    0.488027    11.00000   -1.20000
AFIX   0
C23   1    0.103168    0.630266    0.475746    11.00000    0.06210    0.06348 =
         0.05168   -0.00781    0.00175   -0.00266
C24   1    0.065456    0.697159    0.427348    11.00000    0.07373    0.05360 =
         0.06932   -0.00315   -0.00999    0.00364
AFIX  43
H24   2    0.046698    0.803317    0.422146    11.00000   -1.20000
AFIX   0
C25   1    0.060337    0.576680    0.387234    11.00000    0.05942    0.05916 =
         0.04935    0.00417   -0.00691    0.00082
C26   1    0.126457    0.699344    0.532840    11.00000    0.10467    0.09325 =
         0.05927   -0.02182   -0.00100   -0.00076
AFIX 137
H26A  2    0.190355    0.703495    0.540832    11.00000   -1.50000
H26B  2    0.101680    0.632815    0.560130    11.00000   -1.50000
H26C  2    0.102310    0.806134    0.534265    11.00000   -1.50000
AFIX   0
C27   1    0.025433    0.584199    0.326342    11.00000    0.11373    0.07881 =
         0.06308    0.00713   -0.02780    0.01226
AFIX 137
H27A  2    0.008845    0.692997    0.316548    11.00000   -1.50000
H27B  2   -0.025980    0.515577    0.319649    11.00000   -1.50000
H27C  2    0.071129    0.548831    0.303914    11.00000   -1.50000
AFIX   0
HKLF 4
REM  15-AN_1aabs in C2/c
REM wR2 = 0.0754, GooF = S = 1.036, Restrained GooF = 1.036 for all data
REM R1 = 0.0284 for 2830 Fo > 4sig(Fo) and 0.0402 for all 3474 data
REM 159 parameters refined using 0 restraints
END
WGHT      0.0362      1.5735
REM Highest difference peak  0.252,  deepest hole -0.223,  1-sigma level  0.043
Q1    1  -0.0057  0.2144  0.3261  11.00000  0.05    0.25
Q2    1   0.1168  0.1111  0.4609  11.00000  0.05    0.23
Q3    1   0.2989  0.2989  0.1615  11.00000  0.05    0.22
Q4    1   0.0642  0.7232  0.5509  11.00000  0.05    0.21
Q5    1   0.1710  0.2688  0.3482  11.00000  0.05    0.21
Q6    1   0.1808  0.2435  0.1591  11.00000  0.05    0.20
Q7    1   0.1610  0.8229  0.5267  11.00000  0.05    0.20
Q8    1   0.3018  0.3040  0.4157  11.00000  0.05    0.19
Q9    1   0.1798  0.6163  0.5579  11.00000  0.05    0.19
Q10   1   0.3074  0.3024  0.3032  11.00000  0.05    0.19
Q11   1   0.0935  0.6699  0.5036  11.00000  0.05    0.19
Q12   1   0.1011  0.3652  0.3954  11.00000  0.05    0.19
Q13   1   0.1559  0.2026  0.4280  11.00000  0.05    0.18
Q14   1   0.0155  0.4742  0.3099  11.00000  0.05    0.18
Q15   1   0.1349  0.1389  0.3710  11.00000  0.05    0.17
Q16   1   0.0817  0.2241  0.3960  11.00000  0.05    0.17
Q17   1   0.0554  0.7275  0.4211  11.00000  0.05    0.17
Q18   1  -0.0682  0.6015  0.3352  11.00000  0.05    0.17
Q19   1   0.3962  0.3332  0.3773  11.00000  0.05    0.17
Q20   1   0.1386  0.2995  0.3720  11.00000  0.05    0.16
;
_shelx_res_checksum              78208
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.11569(2) 0.21963(3) 0.37887(2) 0.04595(9) Uani d 0.8 . .
Co Co1 0.11569(2) 0.21963(3) 0.37887(2) 0.04595(9) Uani d 0.2 . .
Cl Cl1 -0.00117(4) 0.11290(9) 0.32714(2) 0.0749(2) Uani d 1 . .
Cl Cl2 0.17448(5) 0.08981(7) 0.45489(3) 0.0751(2) Uani d 1 . .
N N11 0.20136(11) 0.2613(2) 0.32107(7) 0.0494(4) Uani d 1 . .
N N12 0.17787(12) 0.2517(2) 0.26500(7) 0.0535(4) Uani d 1 . .
H H12 0.126581 0.218817 0.250131 0.064 Uiso calc 1 . .
C C13 0.24419(16) 0.2997(3) 0.23576(9) 0.0572(5) Uani d 1 . .
C C14 0.31351(15) 0.3429(3) 0.27394(9) 0.0603(5) Uani d 1 . .
H H14 0.369156 0.381234 0.266248 0.072 Uiso calc 1 . .
C C15 0.28483(14) 0.3186(3) 0.32667(9) 0.0530(5) Uani d 1 . .
C C16 0.2342(2) 0.3012(4) 0.17314(10) 0.0895(9) Uani d 1 . .
H H16A 0.253928 0.199976 0.159463 0.134 Uiso calc 1 . .
H H16B 0.269697 0.386612 0.160001 0.134 Uiso calc 1 . .
H H16C 0.172444 0.317857 0.159730 0.134 Uiso calc 1 . .
C C17 0.33209(17) 0.3475(4) 0.38325(10) 0.0795(8) Uani d 1 . .
H H17A 0.381850 0.418378 0.380227 0.119 Uiso calc 1 . .
H H17B 0.353387 0.246901 0.399227 0.119 Uiso calc 1 . .
H H17C 0.291568 0.395742 0.406854 0.119 Uiso calc 1 . .
N N21 0.09337(12) 0.4405(2) 0.40969(7) 0.0534(4) Uani d 1 . .
N N22 0.11926(13) 0.4768(2) 0.46397(7) 0.0584(5) Uani d 1 . .
H H22 0.143279 0.408800 0.488027 0.070 Uiso calc 1 . .
C C23 0.10317(16) 0.6303(3) 0.47575(9) 0.0594(5) Uani d 1 . .
C C24 0.06546(17) 0.6972(3) 0.42735(11) 0.0667(6) Uani d 1 . .
H H24 0.046698 0.803317 0.422146 0.080 Uiso calc 1 . .
C C25 0.06034(15) 0.5767(3) 0.38723(9) 0.0568(5) Uani d 1 . .
C C26 0.1265(2) 0.6993(4) 0.53284(11) 0.0864(9) Uani d 1 . .
H H26A 0.190355 0.703495 0.540832 0.130 Uiso calc 1 . .
H H26B 0.101680 0.632815 0.560130 0.130 Uiso calc 1 . .
H H26C 0.102310 0.806134 0.534265 0.130 Uiso calc 1 . .
C C27 0.0254(2) 0.5842(4) 0.32634(11) 0.0877(9) Uani d 1 . .
H H27A 0.008845 0.692997 0.316548 0.132 Uiso calc 1 . .
H H27B -0.025980 0.515577 0.319649 0.132 Uiso calc 1 . .
H H27C 0.071129 0.548831 0.303914 0.132 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 0.04580(14) 0.05119(15) 0.03911(14) -0.00691(10) -0.00415(9) 0.00170(10)
Co1 0.04580(14) 0.05119(15) 0.03911(14) -0.00691(10) -0.00415(9) 0.00170(10)
Cl1 0.0607(3) 0.1000(5) 0.0598(3) -0.0331(3) -0.0136(3) 0.0065(3)
Cl2 0.0974(5) 0.0616(4) 0.0598(3) -0.0105(3) -0.0243(3) 0.0153(3)
N11 0.0461(9) 0.0579(10) 0.0431(9) -0.0067(7) -0.0013(7) -0.0027(7)
N12 0.0509(10) 0.0640(11) 0.0440(9) -0.0096(8) -0.0037(7) -0.0043(8)
C13 0.0626(13) 0.0616(14) 0.0479(12) -0.0066(10) 0.0070(10) 0.0001(10)
C14 0.0534(12) 0.0702(14) 0.0574(13) -0.0125(11) 0.0063(10) 0.0027(11)
C15 0.0469(11) 0.0578(13) 0.0530(12) -0.0084(9) -0.0010(9) -0.0027(9)
C16 0.093(2) 0.127(3) 0.0484(14) -0.0202(18) 0.0068(14) 0.0031(15)
C17 0.0601(14) 0.115(2) 0.0605(15) -0.0315(15) -0.0081(11) 0.0018(15)
N21 0.0626(11) 0.0571(10) 0.0385(9) 0.0021(8) -0.0038(7) 0.0012(8)
N22 0.0731(12) 0.0627(11) 0.0374(9) 0.0036(9) -0.0034(8) 0.0024(8)
C23 0.0621(13) 0.0635(14) 0.0517(12) -0.0027(11) 0.0017(10) -0.0078(11)
C24 0.0737(16) 0.0536(14) 0.0693(15) 0.0036(11) -0.0100(12) -0.0032(11)
C25 0.0594(12) 0.0592(13) 0.0493(12) 0.0008(10) -0.0069(9) 0.0042(10)
C26 0.105(2) 0.093(2) 0.0593(16) -0.0008(17) -0.0010(15) -0.0218(14)
C27 0.114(2) 0.0788(18) 0.0631(16) 0.0123(16) -0.0278(15) 0.0071(13)
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'
Co Co 0.3494 0.9721 '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
N11 Zn1 N21 . . 103.74(7) ?
N11 Zn1 Cl2 . . 114.80(5) ?
N21 Zn1 Cl2 . . 101.96(5) ?
N11 Zn1 Cl1 . . 101.95(5) ?
N21 Zn1 Cl1 . . 114.50(5) ?
Cl2 Zn1 Cl1 . . 119.27(3) ?
C15 N11 N12 . . 105.51(17) ?
C15 N11 Zn1 . . 130.60(14) ?
N12 N11 Zn1 . . 123.49(13) ?
C13 N12 N11 . . 111.72(17) ?
C13 N12 H12 . . 124.1 ?
N11 N12 H12 . . 124.1 ?
N12 C13 C14 . . 106.57(19) ?
N12 C13 C16 . . 121.7(2) ?
C14 C13 C16 . . 131.7(2) ?
C13 C14 C15 . . 106.65(19) ?
C13 C14 H14 . . 126.7 ?
C15 C14 H14 . . 126.7 ?
N11 C15 C14 . . 109.54(18) ?
N11 C15 C17 . . 120.4(2) ?
C14 C15 C17 . . 130.1(2) ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C25 N21 N22 . . 105.03(17) ?
C25 N21 Zn1 . . 134.03(14) ?
N22 N21 Zn1 . . 120.82(13) ?
C23 N22 N21 . . 112.09(18) ?
C23 N22 H22 . . 124.0 ?
N21 N22 H22 . . 124.0 ?
N22 C23 C24 . . 106.2(2) ?
N22 C23 C26 . . 122.1(2) ?
C24 C23 C26 . . 131.7(2) ?
C23 C24 C25 . . 106.7(2) ?
C23 C24 H24 . . 126.6 ?
C25 C24 H24 . . 126.6 ?
N21 C25 C24 . . 109.98(19) ?
N21 C25 C27 . . 120.6(2) ?
C24 C25 C27 . . 129.4(2) ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 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
Zn1 N11 . 2.0148(17) ?
Zn1 N21 . 2.0179(18) ?
Zn1 Cl2 . 2.2225(6) ?
Zn1 Cl1 . 2.2280(6) ?
N11 C15 . 1.335(2) ?
N11 N12 . 1.358(2) ?
N12 C13 . 1.336(3) ?
N12 H12 . 0.8600 ?
C13 C14 . 1.363(3) ?
C13 C16 . 1.494(3) ?
C14 C15 . 1.392(3) ?
C14 H14 . 0.9300 ?
C15 C17 . 1.486(3) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
N21 C25 . 1.327(3) ?
N21 N22 . 1.355(2) ?
N22 C23 . 1.333(3) ?
N22 H22 . 0.8600 ?
C23 C24 . 1.358(3) ?
C23 C26 . 1.493(3) ?
C24 C25 . 1.385(3) ?
C24 H24 . 0.9300 ?
C25 C27 . 1.502(3) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
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
N12 H12 Cl1 2 0.86 2.65 3.4737(18) 159.6 yes
C17 H17A Cl1 3 0.96 2.79 3.691(3) 157.1 yes
N22 H22 Cl2 7_556 0.86 2.93 3.5307(19) 128.2 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
C15 N11 N12 C13 . . . . 0.6(2) ?
Zn1 N11 N12 C13 . . . . 174.00(15) ?
N11 N12 C13 C14 . . . . -0.3(3) ?
N11 N12 C13 C16 . . . . -179.6(2) ?
N12 C13 C14 C15 . . . . -0.2(3) ?
C16 C13 C14 C15 . . . . 179.1(3) ?
N12 N11 C15 C14 . . . . -0.7(2) ?
Zn1 N11 C15 C14 . . . . -173.43(16) ?
N12 N11 C15 C17 . . . . 179.0(2) ?
Zn1 N11 C15 C17 . . . . 6.3(3) ?
C13 C14 C15 N11 . . . . 0.5(3) ?
C13 C14 C15 C17 . . . . -179.1(3) ?
C25 N21 N22 C23 . . . . 0.1(2) ?
Zn1 N21 N22 C23 . . . . 176.67(15) ?
N21 N22 C23 C24 . . . . -0.1(3) ?
N21 N22 C23 C26 . . . . -179.6(2) ?
N22 C23 C24 C25 . . . . 0.0(3) ?
C26 C23 C24 C25 . . . . 179.4(3) ?
N22 N21 C25 C24 . . . . -0.1(3) ?
Zn1 N21 C25 C24 . . . . -175.97(17) ?
N22 N21 C25 C27 . . . . 179.2(2) ?
Zn1 N21 C25 C27 . . . . 3.4(4) ?
C23 C24 C25 N21 . . . . 0.1(3) ?
C23 C24 C25 C27 . . . . -179.2(3) ?

_cod_database_fobs_code 2312363