#------------------------------------------------------------------------------
#$Date: 2026-08-29 16:14:59 +0100 (Sat, 29 Aug 2026) $
#$Revision: 306800 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023547.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_2023547
loop_
_publ_author_name
'Huang, Yu-Ying'
'Zhang, Bing-Guang'
'Sun, Qiao-Zhen'
_publ_section_title
;
 Synthesis and crystal structure of
 catena-poly[[aquazinc(II)]-bis[\m2-4-(phenyldiazenyl)benzoato-\k2
 O:O′]]
;
_journal_coeditor_code           NX2033
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              803
_journal_page_last               805
_journal_paper_doi               10.1107/S2056989026005177
_journal_volume                  82
_journal_year                    2026
_chemical_formula_iupac          '[Zn (C13 H9 N2 O2)2 (H2 O)]'
_chemical_formula_moiety         'C26 H20 N4 O5 Zn'
_chemical_formula_sum            'C26 H20 N4 O5 Zn'
_chemical_formula_weight         533.83
_chemical_name_systematic
<i>catena</i>-Poly[[aquazinc(II)]-bis[\m~2~-4-(phenyldiazenyl)benzoato-\k^2^<i>O</i>:<i>O</i>']]
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.788(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   51.1233(13)
_cell_length_b                   6.1213(2)
_cell_length_c                   7.2534(3)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.3220
_cell_measurement_theta_min      1.7170
_cell_volume                     2269.67(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12079
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.786
_diffrn_reflns_theta_min         1.728
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku Oxford Diffraction, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.785
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+14.3419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                1997
_reflns_number_total             2310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nx2033.cif
_cod_data_source_block           I
_cod_original_cell_volume        2269.68(13)
_cod_database_code               2023547
_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  -1 6.50500 18.6002   6
   0   0  -2 76702.7 3097.38  10
   0   0  -2 90427.6 3073.47   6
   0   0  -3-1.86238 26.9156   7
   0   0  -3-7.92420 107.645   8
   0   0  -3 3.71251 42.6227  10
   0   0  -4 25725.1 1182.85   8
   0   0  -4 23967.5 1168.67  15
   0   0  -5-43.5403 122.271   8
   0   0  -5 29.4078 123.876  15
   0   0  -6 12771.4 868.034  15
   0   0  -6 14598.3 944.656  47
   0   0  -7 26.5683 141.562  58
   0   0  -7-125.849 179.212  47
   0   0  -7 345.161 261.948  41
   0   0  -8 507.965 238.213  47
   0   0  -9-75.3771 119.557  21
   0   2   0 16526.1 687.256   9
   0  -2   0 16677.9 726.687   3
   0  -2   0 16122.4 716.005  22
   0  -2   1 3002.98 215.502   5
   0  -2  -1 2948.73 248.228   3
   0  -2  -1 2846.13 237.914   2
   0  -2  -1 3188.33 292.914   1
   0   2  -1 3040.87 234.088   9
   0   2  -1 3752.84 263.896  14
   0  -2  -1 3629.71 265.497  22
   0   2  -2 5243.41 377.344  14
   0   2  -2 4919.05 365.798   9
   0  -2  -2 6350.33 458.410  16
   0  -2  -2 5821.68 411.611  22
   0  -2  -2 7202.29 488.445  17
   0   2  -3 35151.7 1534.13  14
   0   2  -3 33004.0 1513.51  10
   0  -2  -3 35632.3 1633.34  17
   0  -2  -3 37568.5 1658.06  16
   0  -2  -3 34880.6 1553.75  22
   0   2  -4 16924.0 881.300   8
   0   2  -4 17075.0 822.708  10
   0   2  -4 15077.0 734.972   6
   0  -2  -4 14496.1 942.366  17
   0  -2  -4 13000.3 932.115  16
   0   2  -5 4265.34 375.054  10
   0  -2   5 3819.75 459.231   5
   0   2  -5 4247.32 452.664   8
   0  -2  -5 3079.01 499.417  16
   0  -2  -5 2289.49 421.664  22
   0  -2  -5 3167.63 511.829  17
   0  -2  -5 5730.90 512.585  32
   0  -2  -5 3754.72 799.384  36
   0  -2  -6 1458.54 567.123  21
   0  -2  -6 4036.79 424.743  30
   0  -2  -6 1011.87 380.325  17
   0   2  -6 1025.74 277.456  15
   0   2  -6 2501.96 386.419  51
   0   2  -6 1469.00 417.092  50
   0   2  -6 1640.70 488.885  56
   0  -2  -6 1385.06 343.819  47
   0   2  -6 1386.71 315.707  47
   0  -2  -6 3194.22 721.328  36
   0   2  -6 722.075 369.764  41
   0   2  -6 1391.20 473.660  42
   0  -2  -6 2887.83 382.380  32
   0  -2  -7 30892.5 1168.06  30
   0  -2  -7 19544.9 1648.07  21
   0   2  -7 14168.4 1003.35  47
   0   2  -7 17604.0 1268.86  50
   0   2  -7 20266.1 1498.19  56
   0  -2  -7 26248.6 1854.12  36
   0   2  -7 8294.69 1131.69  41
   0  -2  -7 27453.6 1214.38  32
   0  -2  -8 4589.37 646.897  21
   0   2  -8 4035.90 469.788  58
   0  -2  -8 5729.12 405.092  32
   0  -4   0 41467.6 1868.19   3
   0  -4   0 43192.9 1901.06   2
   0   4   0 45766.6 1873.23  14
   0   4   0 41043.8 1814.18  10
   0  -4  -1 10587.7 721.073   3
   0  -4  -1 10842.7 715.446   2
   0   4  -1 10849.1 703.592  14
   0   4  -1 11696.1 719.147  10
   0  -4   1 11895.5 741.312   3
   0  -4  -1 12116.8 718.975  22
   0  -4   2 7490.02 613.180   3
   0   4  -2 7779.59 591.046  10
   0   4  -2 7066.23 576.573  14
   0  -4  -2 8190.67 677.200   1
   0  -4  -2 9022.62 630.145  22
   0   4  -3 10309.1 707.145  14
   0   4  -3 9633.92 659.296   6
   0  -4   3 9334.48 749.169   3
   0   4  -3 10642.1 715.319  10
   0  -4  -3 10692.4 796.002   1
   0  -4  -3 9941.82 720.130  22
   0  -4  -3 7133.53 631.744  24
   0  -4  -3 6646.54 633.714  30
   0  -4  -3 8311.29 555.672  31
   0  -4   3 10193.1 912.740  37
   0  -4   3 8664.78 682.316  35
   0   4  -4 811.608 238.804  14
   0   4  -4 785.375 207.586  10
   0  -4  -4 517.712 236.456  20
   0  -4  -4 635.268 229.864  30
   0  -4  -4 929.747 217.456  31
   0  -4   4 785.747 209.154  35
   0  -4  -4 142.937 158.273  32
   0  -4   4 540.493 331.894  37
   0  -4  -5 6351.45 677.454  20
   0   4  -5 5704.06 582.240  51
   0  -4   5 5825.39 800.211  37
   0  -4   5 8900.07 652.234  34
   0   4  -5 7288.88 881.773  42
   0  -4  -5 4301.85 534.089  32
   0  -4  -6 14.8810 130.629  30
   0  -4  -6 78.6295 142.735  20
   0   4  -6 32.0478 156.435  51
   0   4  -6-146.840 271.633  56
   0  -4   6 40.7502 84.3149  34
   0  -4  -6-48.3596 127.808  32
   0  -4   6-78.9088 297.297  37
   0   4  -6 55.2690 236.113  42
   0   4  -7 4705.73 553.721  58
   0   4  -7 5690.97 682.910  56
   0   4  -7 5950.03 614.726  50
   0  -6   0 1514.26 299.126  28
   0  -6   0 2066.72 345.763  25
   0  -6  -1 1352.59 361.578  24
   0  -6  -1 1419.38 281.804  25
   0  -6  -1 1185.63 274.278  28
   0  -6   2 2380.22 381.713  25
   0  -6  -2 2252.72 395.688  24
   0  -6  -2 1633.41 294.377  28
   0  -6   2 1399.94 261.311  34
   0  -6  -3 2047.49 322.853  28
   0  -6   3 2600.25 339.798  34
   0  -6   4 4253.35 403.442  25
   0  -6   4 4592.69 426.396  34
   0   6  -5 412.780 238.703  42
   0  -6   5 1182.56 186.332  34
   1   1  -9 660.378 198.543  21
   1  -1  -9 1248.29 242.621  21
  -1  -1   9 489.927 167.366  37
   1   1  -9 1084.21 264.620  36
   1  -1  -8 234.654 290.412  21
   1   1  -8 215.312 176.364  58
   1   1  -8-68.2148 147.588  47
   1  -1  -8 511.475 353.536  36
   1   1  -8-35.0178 319.341  36
   1   1  -8 51.1909 200.441  41
   1  -1  -8 296.098 113.433  32
   1   1  -7 2325.21 474.837  58
   1  -1  -7 2604.69 417.332  47
   1   1  -7 3099.22 589.048  56
   1   1  -7 2171.33 389.736  47
   1  -1  -7 3441.57 380.262  32
   1  -1  -7 3002.89 750.293  36
   1   1  -7 992.129 422.548  41
   1  -1  -6-16.4625 153.750  15
   1   1  -6 296.368 190.228  15
   1   1  -6 142.969 215.477  50
   1   1  -6 75.9090 264.794  56
   1   1  -6-34.3630 169.533  47
   1  -1  -6 37.3288 176.323  47
   1  -1  -6-206.949 520.968  36
   1   1  -6 62.9095 307.092  42
   1  -1  -6 112.060 338.523  41
   1   1  -6 49.5081 279.803  41
   1  -1  -6 154.832 134.210  32
   1  -1  -5 494.670 179.463  15
   1   1  -4 66096.5 2634.33  10
   1  -1  -4 69006.6 2692.04  15
   1   1  -3 187315. 7137.13  10
   1  -1  -3 204911. 7172.07  15
   1  -1  -2 157065. 5376.04  15
  -1   1   2 140475. 5331.80  13
   1  -1  -1 16583.3 743.105   4
   1   1  -1 18315.5 784.983  14
   1  -1  -1 19629.8 781.570   3
   1  -1  -1 19103.2 769.702   2
   1   1  -1 18730.0 772.674   9
  -1  -1   0 12534.5 596.906   1
   1  -1   0 13405.7 587.749  22
  -1   1  -1 20695.7 931.382  14
  -1   1  -1 20245.9 919.829   9
  -1  -1  -1 28047.5 992.216  17
  -1  -1  -1 29578.9 1003.09  16
   1   1   2 23132.4 907.731  13
  -1   1  -2 24596.6 1005.81  14
  -1   1  -3 2007.30 203.399   6
  -1   1  -3 1998.31 231.429  10
  -1   1  -4 70807.4 2895.29  10
  -1  -1  -4 73973.7 2975.22  15
  -1   1  -4 76045.0 2833.57   6
  -1  -1  -5 4778.92 441.043  15
  -1   1  -5 4760.23 466.725  15
  -1   1  -6 2907.08 399.031  15
   1  -1   6 2726.99 412.849   5
  -1  -1  -6 2727.20 390.929  15
  -1  -1  -6 3098.03 472.647  47
  -1   1  -6 3173.25 439.012  47
  -1   1  -6 2969.04 507.836  50
  -1   1  -6 3406.18 620.217  56
  -1   1  -6 3994.94 500.879  51
  -1   1  -6 1682.86 536.037  42
  -1  -1  -6 1385.25 465.932  41
  -1   1  -6 716.627 417.538  41
  -1  -1  -6 5121.77 484.021  32
  -1   1  -7 1918.57 368.884  47
  -1   1  -7 3307.03 615.871  56
  -1   1  -7 1895.67 449.206  58
  -1  -1  -7 1672.20 385.892  47
  -1  -1  -7 4056.45 408.290  32
  -1   1  -7 1547.27 476.843  41
  -1   1  -8 76.8394 139.531  58
  -1   1  -8 163.538 136.206  47
  -1   1  -8-87.8887 185.670  41
  -1  -1  -8 140.775 96.1232  32
   1   3  -8 916.938 223.446  58
  -1  -3   8 13.1528 261.298  37
   1  -3  -7 1964.06 264.736  30
   1  -3  -7 1546.89 520.638  21
   1  -3  -7 1687.34 335.809  20
   1   3  -7 721.372 314.252  50
   1   3  -7 804.496 370.141  56
   1  -3  -7 1842.67 300.503  32
  -1  -3   7 853.649 429.839  37
   1  -3  -6 3001.76 476.669  20
   1  -3  -6 3717.85 796.409  21
   1  -3  -6 5844.36 512.066  30
   1   3  -6 2413.24 393.708  51
   1   3  -6 2328.55 558.096  42
   1  -3  -6 4357.05 855.011  36
   1   3  -6 1179.64 396.271  41
   1  -3  -5 3563.78 423.726  30
   1  -3  -5 1312.31 532.569  21
   1  -3  -5 1834.12 453.471  17
   1  -3  -5 1463.43 373.434  20
  -1  -3   5 1470.71 321.620   5
   1   3  -5 2521.19 327.817  10
   1   3  -5 2110.76 377.281  51
   1   3  -5 1954.78 523.847  42
   1  -3  -5 2490.37 706.247  36
   1  -3  -5 2723.48 373.164  32
   1   3  -4 8020.30 637.205  14
  -1  -3   4 7806.63 661.285   5
   1   3  -4 8722.09 574.074   6
   1   3  -4 9030.74 639.675  10
   1  -3  -4 8525.54 692.941  22
   1  -3  -4 7702.07 822.187  17
   1   3  -3 1965.77 285.775  14
  -1  -3   3 1745.06 279.063   5
   1  -3  -3 2355.60 326.545  22
   1  -3  -3 2335.99 411.988  17
   1   3  -2 15774.2 818.365  14
   1   3  -2 15203.4 785.213   9
  -1  -3   1 2018.58 185.200   5
   1  -3  -1 3210.26 291.633   2
   1   3  -1 2635.30 272.394  14
  -1  -3   1 3472.04 314.499   3
   1  -3  -1 3112.04 299.310   3
   1   3  -1 2769.21 248.787   9
  -1   3   1 2502.40 211.831  10
   1  -3  -1 3205.99 297.336  22
   1   3   0 76753.5 2904.68   9
  -1   3   0 80809.2 2960.19  14
   1  -3   0 78493.0 2973.52   3
  -1   3   0 72677.8 2880.35   9
   1  -3   0 76094.4 2950.57  22
  -1  -3  -1 3648.68 375.487   1
   1   3   1 3834.45 255.724   9
  -1   3  -1 3432.28 275.402   9
  -1   3  -1 3569.13 311.987  14
   1  -3   1 2918.68 233.172   5
  -1  -3  -2 16765.1 871.218   1
  -1   3  -2 16681.3 832.493  10
  -1   3  -2 15691.2 823.873  14
   1  -3   3 7639.35 577.924   5
  -1   3  -3 9247.41 616.057  14
  -1   3  -4 41439.5 1756.25  10
  -1   3  -4 38966.6 1666.45   6
  -1   3  -4 37842.1 1759.31   8
  -1   3  -4 38342.2 1769.91  14
   1  -3   4 31714.1 1726.22   5
  -1  -3  -4 34685.7 1939.06  17
  -1  -3  -5 2155.78 494.032  17
  -1  -3  -5 1830.72 400.004  20
  -1   3  -5 3129.59 358.985  10
   1  -3   5 2108.01 369.309   5
  -1   3  -5 2356.08 394.662  51
  -1   3  -5 2252.15 416.340  41
  -1  -3  -5 3265.68 330.835  31
  -1  -3  -5 3114.50 400.211  32
  -1  -3  -6 1069.70 328.066  20
  -1  -3  -6 1645.71 335.849  30
  -1   3  -6 1900.24 352.397  51
   1  -3   6 1693.96 274.406  34
  -1  -3  -7 3920.75 358.776  30
  -1   3  -7 1243.30 378.355  50
  -1   3  -7 2299.17 531.959  56
  -1   3  -7 1887.41 466.791  42
  -1  -3  -7 2934.71 368.176  32
  -1   3  -7 721.417 344.052  41
   1   5  -6 394.602 167.571  58
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   3   1  -6 16261.7 1296.19  42
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   3   1  -6 7025.72 997.955  41
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   3   1  -1 83628.1 3125.25   9
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   3   1   2 284268. 10541.2  13
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   3  -1   6 22.8158 183.813   5
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   4  -4  -4 652.624 246.675  32
   4   4  -3 21318.4 1205.06  14
   4   4  -3 23782.5 1227.92  10
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   4   4  -2 16169.8 967.924  10
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   4   4  -2 16195.0 918.826   9
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   4  -4   2 1597.48 311.223   3
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   7  -1  -8 344.912 299.845  21
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   7   1  -8 729.622 359.935  36
   7   1  -7 962.309 287.801  47
   7  -1  -7 984.382 300.218  58
   7   1  -7 1426.63 383.904  50
   7   1  -7 1633.04 389.991  58
   7  -1  -7 899.861 519.895  36
   7   1  -7 452.396 305.334  41
   7   1  -6 348.384 175.651  15
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   7   1  -6 39.5407 245.615  56
   7   1  -6-16.3395 189.261  47
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   7  -1  -6 348.569 218.776  47
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   7   1  -4 696.631 129.352  10
   7   1  -3 52248.6 2040.58  14
   7  -1  -3 54089.1 1991.35   8
   7  -1  -3 52945.8 2054.03   4
   7  -1  -3 51911.1 1972.82  15
   7  -1  -3 53729.6 2033.84  18
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   7  -1  -2 135.721 69.1766  15
   7   1  -2 425.089 162.713   4
   7   1  -2 72.5532 103.419  14
   7  -1  -2 73.9681 74.6216   8
   7  -1  -2 149.738 156.642   4
   7  -1  -2 73.0758 84.2006  18
   7  -1  -1 152748. 5535.05   8
   7   1  -1 153861. 5624.43   9
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   7   1  -1 144663. 5599.09   4
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   7  -1  -1 185943. 5672.71  16
   7  -1  -1 150965. 5611.33  19
   7  -1  -1 173498. 5620.26  22
   7  -1  -1 178851. 5663.29  17
   7  -1   0 6858.68 314.181   5
   7  -1   0 6566.27 297.443   3
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   7  -1   1 53303.9 1830.63   5
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   7   1   2 2569.30 195.315   5
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   7   1   4 194.946 118.489   5
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   7  -1   4 407.474 161.061   5
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   7   1   5 6183.62 538.894   5
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   7  -1   5 7613.94 625.803   5
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   7  -1   6 542.072 211.719   5
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 -55  -3   0 4809.34 389.859  61
 -55   3   0 5790.89 374.181  49
 -55   3   0 6377.26 422.824  57
 -55  -3   0 5971.01 414.835  33
  55  -3   1 395.942 153.211  54
 -55   3  -1 704.251 135.988  49
 -55   3  -1 598.175 151.562  57
 -55   3  -1 560.322 123.730  46
 -55  -3  -3-15.2173 85.1435  31
 -56   0   4 1155.21 155.521  61
  56   0  -3-12.9510 107.538  54
 -56   0   2 260.880 158.139  61
  56   0  -2 182.979 171.003  54
  56   0  -1-18.4494 155.429  54
 -56   0   1 9.44844 163.684  61
  56   0   0 21742.6 1273.48  54
 -56   0   0 24414.3 1101.78  61
  56   0   1 49.5192 139.079  54
 -56   0  -1 24.0449 121.349  61
 -56   0  -1 131.484 136.935  46
  56   0   2 2622.65 311.478  54
 -56   0  -3-8.12257 112.167  46
 -56   0  -3-126.021 153.986  44
 -56   0  -4 1778.61 212.296  46
 -56   0  -4 1127.37 202.779  44
  56   2  -3 1813.66 266.442  54
 -56   2   3 2549.10 210.064  61
  56   2  -2 3071.55 357.277  54
 -56  -2   2 3555.09 305.033  61
 -56   2   2 3524.91 265.031  61
 -56  -2   2 3229.59 301.935  33
  56  -2  -1 881.194 211.195  54
  56   2  -1 830.818 229.239  54
 -56   2   1 1371.03 221.273  57
 -56  -2   1 1080.52 234.558  33
  56  -2   0 29.4803 146.948  54
 -56  -2   0-46.3575 169.092  61
  56   2   0 25.9269 113.816  54
 -56   2   0 104.884 105.320  49
 -56   2   0 97.1186 133.979  57
 -56  -2   0 157.140 189.732  33
 -56  -2  -1 5737.83 423.424  61
 -56   2  -1 5361.82 388.713  49
 -56   2  -1 6092.15 440.350  57
 -56   2  -1 5943.77 418.252  46
  56  -2   2 460.232 166.474  54
 -56  -2  -2 559.944 167.907  61
 -56   2  -2 929.205 155.977  49
 -56   2  -2 760.290 154.154  46
 -56  -2  -3 508.036 140.380  31
 -56   2  -3 5.58615 119.799  44
 -57   1   4 508.215 102.199  61
 -57  -1   3 747.779 162.336  61
 -57   1   3 1018.54 162.200  61
  57   1  -3 716.805 182.673  54
 -57   1   2 1669.76 218.406  61
  57  -1  -2 1129.67 226.272  54
  57   1  -2 1299.22 259.886  54
  57  -1  -1 5581.24 547.441  54
  57   1  -1 5861.51 560.664  54
 -57  -1   1 6936.11 470.650  61
 -57   1   1 7551.70 447.221  61
  57  -1   0 686.079 232.996  54
 -57  -1   0 1414.86 235.291  61
  57   1   0 1250.96 255.475  54
 -57   1   0 1326.23 181.675  61
  57  -1   1 4447.75 454.747  54
  57   1   1 4379.40 406.950  54
 -57  -1  -1 4728.88 376.054  61
  57  -1   2 507.608 162.829  54
 -57  -1  -2 264.970 137.897  61
 -57  -1  -2 384.139 146.645  46
 -57   1  -2 375.692 138.111  46
 -57  -1  -2 193.767 169.125  44
 -57  -1  -3 1791.46 219.780  31
 -57  -1  -3 4251.77 307.601  46
 -57   1  -3 4396.91 310.922  46
 -57   1  -3 2755.61 305.347  44
 -57  -3   1-99.9636 152.299  33
  57  -3   0 3679.33 323.379  54
 -57  -3   0 3000.88 311.352  61
 -57  -3  -1 96.2176 90.5952  31
 -57   3  -1 234.743 86.1715  49
 -57   3  -1 176.734 75.7504  46
  57  -3   2 620.298 111.727  26
  58   0  -3 20.3559 98.3030  54
 -58   0   2 1631.88 215.655  61
  58   0  -2 1091.95 228.228  54
  58   0  -1 205.674 160.940  54
 -58   0   1 41.1288 137.659  61
 -58   0   0 22031.1 979.488  61
 -58   0   0 21522.7 1019.81  46
  58   0   1-55.1878 143.039  54
 -58   0  -1 13.4635 122.769  61
 -58   0  -1-66.0968 142.307  46
  58   0   2 2558.23 285.559  54
 -58   0  -2 3383.65 306.069  46
 -58   0  -3-33.5856 122.525  44
  58   2  -3 3120.65 286.885  54
 -58   2   3 3506.03 254.081  57
  58   2  -2 4777.22 409.557  54
 -58  -2   2 5204.75 358.102  61
 -58   2   2 4904.89 294.778  61
  58  -2  -1 784.977 187.053  54
  58   2  -1 1099.76 210.551  54
 -58   2   1 1399.81 197.952  57
  58   2   0 1323.56 203.360  54
  58  -2   0 1138.22 229.879  54
 -58  -2   0 1404.29 225.880  61
 -58   2   0 1859.22 222.744  57
  58  -2   1 1158.95 227.336  54
 -58  -2  -1 1442.33 223.157  61
 -58   2  -1 1824.35 219.352  57
 -58   2  -1 2030.96 218.976  46
 -58  -2  -2 291.247 127.629  61
 -58   2  -2 117.321 104.025  46
 -58   2  -2 305.691 127.650  44
  59   1  -3 1859.47 226.381  54
 -59  -1   3 1714.77 199.027  61
  59  -1  -2 735.995 168.999  54
 -59   1   2 1176.31 166.865  61
  59   1  -2 860.462 195.030  54
  59  -1  -1 3567.90 400.310  54
  59   1  -1 4191.99 424.795  54
 -59  -1   1 5515.85 383.840  61
 -59   1   1 5733.94 347.478  61
  59  -1   0 5898.16 520.018  54
  59   1   0 6417.44 508.703  54
 -59  -1   0 7166.91 457.030  61
  59  -1   1 707.467 179.735  54
  59   1   1 767.652 161.361  54
 -59  -1  -1 313.336 161.560  61
  59  -1   2 93.7109 92.4570  54
 -59  -1  -2 33.8019 92.7699  61
 -59   1  -2-34.8616 99.7849  46
 -59  -1  -2 27.1596 119.557  44
 -59   1  -2-55.2571 146.039  44
 -59  -1  -3 1498.98 187.113  46
 -59   1  -3 1873.27 195.374  46
 -59  -3   0 57.0465 99.6113  61
  60   0  -2 1776.66 256.726  54
 -60   0   2 2710.82 235.674  61
  60   0  -1 65.0770 118.685  54
 -60   0   1 13.5489 122.034  61
 -60   0   0 10364.4 542.925  61
 -60   0   0 10439.5 571.339  46
  60   0   1-10.9884 102.612  54
 -60   0  -1 54.2703 103.570  46
 -60   0  -1 41.8021 135.582  44
  60   0   2 2122.11 230.006  54
 -60   0  -2 3263.63 271.010  46
 -60   0  -3 6.01760 75.6813  44
 -60  -2   2 674.884 139.131  61
  60   2  -2 992.887 154.988  54
  60  -2  -1 2512.53 257.980  54
  60   2  -1 2596.92 268.640  54
  60  -2   0 2997.35 307.051  54
 -60  -2   0 2302.95 270.588  61
 -60   2   0 3830.23 288.831  57
 -60   2   0 4535.71 293.178  46
  60  -2   1 1559.50 217.356  54
 -60   2  -1 2186.30 198.372  46
 -60  -2  -2 40.4805 65.7413  31
  61  -1  -2 90.9070 75.5963  54
  61   1  -2 54.3779 94.9036  54
 -61   1   2 146.205 87.4961  61
  61  -1  -1 6782.78 510.875  54
  61   1  -1 7388.63 525.023  54
 -61  -1   1 8938.83 470.764  61
 -61   1   1 7893.52 413.451  61
 -61   1   1 9198.18 477.698  46
  61   1   0 4037.56 352.067  54
 -61  -1   0 4377.78 325.304  61
 -61   1   0 5026.93 340.081  46
  61  -1   1 2505.35 280.891  54
 -61  -1  -1 2570.73 233.870  61
 -61   1  -2-25.9147 78.1105  46
 -61  -1  -2 25.6205 84.5864  44
 -61   1  -2-34.0300 107.489  44
  62   0  -2 3552.73 307.964  54
 -62   0   2 4034.47 269.853  61
  62   0  -1 59.6063 82.5080  54
 -62   0   1 36.2419 96.7089  61
  62   0   0 14421.2 769.777  54
 -62   0   0 13636.2 635.505  61
  62   0   1 7.84901 78.2523  54
 -62   0  -1-40.8637 89.9290  46
 -62   0  -1-94.1390 122.384  44
 -62   0  -2 2789.31 251.150  46
 -62  -2   0 628.043 178.115  61
 -62   2   0 3426.61 211.188  46
  63  -1  -1 321.941 100.230  54
  63   1  -1 398.592 107.316  54
 -63  -1   1 197.382 95.9864  61
  63  -1   0 60.8910 74.3275  54
 -63  -1   0 71.2816 85.1339  61
 -63   1   0 59.8729 77.5266  46
 -63   1   0-6.58507 101.446  44
   0   0   0    0.00    0.00   0
TITL 0165-ZBG-ZN-AZD-R-L3-100K in C2/c
REM C2/c (#15 in standard setting)
CELL 1.54184  51.123347   6.121319   7.253401  90.0000  90.7882  90.0000
ZERR   10.00   0.001325   0.000214   0.000288   0.0000   0.0031   0.0000
LATT  7
SYMM -x, y,-z+1/2
SFAC C H N O
UNIT 110.00 100.00 10.00 10.00
REM  CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              17571
_shelx_res_file
;
TITL 0165-zbg-zn-azd-rP 1 21/c 1utoR = 0.15 New:C2/c
    0165-zbg-zn-azd-r-l3-100k.res
    created by SHELXL-2018/3 at 19:49:06 on 14-May-2023
CELL 1.54184 51.123347 6.121319 7.253401 90 90.7882 90
ZERR 4 0.001325 0.000214 0.000288 0 0.0031 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H N O Zn
UNIT 104 80 16 20 4
L.S. 5
PLAN  5
TEMP -173
CONF
BOND $H
MORE -1
fmap 2
acta
OMIT -3 1 1
OMIT -3 1 2
OMIT -21 1 1
OMIT -19 1 1
REM <olex2.extras>
REM <HklSrc "%.\\0165-ZBG-ZN-AZD-R-L3-100K.hkl">
REM </olex2.extras>
WGHT    0.083300   14.341901
FVAR       2.37928
ZN1   5    0.500000    0.686359    0.750000    10.50000    0.02103    0.02721 =
         0.05616    0.00000    0.00291    0.00000
O1    4    0.465803    0.582696    0.659661    11.00000    0.02466    0.04435 =
         0.05982   -0.01183    0.00402   -0.00627
O2    4    0.483020    0.296824    0.519131    11.00000    0.02213    0.04646 =
         0.05005    0.00318    0.00336    0.00004
O3    4    0.500000    1.005578    0.750000    10.50000    0.09604    0.02680 =
         0.06095    0.00000   -0.01748    0.00000
AFIX   3
H3    2    0.501450    1.091918    0.844860    11.00000   -1.50000
AFIX   0
N1    3    0.359582    0.102861    0.443623    11.00000    0.02517    0.03245 =
         0.05214   -0.00031    0.00205   -0.00292
N2    3    0.356330   -0.098778    0.425970    11.00000    0.02673    0.03586 =
         0.05152   -0.00005    0.00437   -0.00294
C1    1    0.463529    0.406259    0.571998    11.00000    0.02563    0.03932 =
         0.04391    0.00335    0.00387   -0.00174
C2    1    0.407720    0.037057    0.428308    11.00000    0.02768    0.03208 =
         0.04930   -0.00103    0.00245   -0.00011
AFIX  43
H2    2    0.405238   -0.105117    0.378553    11.00000   -1.20000
AFIX   0
C3    1    0.299701   -0.437946    0.292681    11.00000    0.03848    0.03572 =
         0.05431    0.00086    0.00044   -0.01027
AFIX  43
H3A   2    0.296645   -0.578410    0.241022    11.00000   -1.20000
AFIX   0
C4    1    0.283436   -0.095642    0.407042    11.00000    0.02888    0.04860 =
         0.05359    0.00533    0.00466    0.00104
AFIX  43
H4    2    0.269101   -0.003491    0.435632    11.00000   -1.20000
AFIX   0
C5    1    0.432709    0.117337    0.459052    11.00000    0.02410    0.03654 =
         0.05255    0.00184    0.00596    0.00381
AFIX  43
H5    2    0.447401    0.030593    0.427714    11.00000   -1.20000
AFIX   0
C6    1    0.436562    0.323326    0.535219    11.00000    0.02406    0.03495 =
         0.04692    0.00420    0.00418   -0.00169
C7    1    0.386254    0.166619    0.470983    11.00000    0.02314    0.03417 =
         0.04613    0.00512    0.00270   -0.00314
C8    1    0.415085    0.453101    0.577889    11.00000    0.02694    0.03370 =
         0.04662    0.00040    0.00265   -0.00335
AFIX  43
H8    2    0.417655    0.593238    0.631425    11.00000   -1.20000
AFIX   0
C9    1    0.278740   -0.300958    0.332085    11.00000    0.02884    0.05618 =
         0.05327    0.00317    0.00043   -0.01139
AFIX  43
H9    2    0.261314   -0.347783    0.307790    11.00000   -1.20000
AFIX   0
C10   1    0.308589   -0.023772    0.440504    11.00000    0.02836    0.03706 =
         0.04906    0.00221    0.00325   -0.00060
AFIX  43
H10   2    0.311607    0.117081    0.491508    11.00000   -1.20000
AFIX   0
C11   1    0.329565   -0.159605    0.398840    11.00000    0.02793    0.03567 =
         0.04642    0.00143    0.00350   -0.00601
C12   1    0.389909    0.377299    0.542043    11.00000    0.02595    0.03625 =
         0.04875    0.00346    0.00576    0.00343
AFIX  43
H12   2    0.375247    0.467940    0.565622    11.00000   -1.20000
AFIX   0
C13   1    0.325137   -0.367842    0.329424    11.00000    0.03363    0.03248 =
         0.05383    0.00203    0.00680   -0.00236
AFIX  43
H13   2    0.339470   -0.462513    0.306996    11.00000   -1.20000
AFIX   0
HKLF 4
REM  0165-zbg-zn-azd-rP 1 21/c 1utoR = 0.15 New:C2/c
REM wR2 = 0.1884, GooF = S = 1.085, Restrained GooF = 1.085 for all data
REM R1 = 0.0635 for 1997 Fo > 4sig(Fo) and 0.0708 for all 2310 data
REM 164 parameters refined using 0 restraints
END
WGHT      0.0833     14.3420
REM Highest difference peak  0.979,  deepest hole -0.785,  1-sigma level  0.110
Q1    1   0.4996  0.6830  0.5993  11.00000  0.05    0.98
Q2    1   0.5184  0.2980  0.5431  11.00000  0.05    0.64
Q3    1   0.5182  0.6863  0.7495  11.00000  0.05    0.57
Q4    1   0.4996  0.4187  0.5186  11.00000  0.05    0.49
Q5    1   0.4697  0.6217  0.5204  11.00000  0.05    0.40
;
_shelx_res_checksum              95773
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 0.500000 0.68636(12) 0.750000 0.0348(3) Uani d 1 . .
O O1 0.46580(5) 0.5827(6) 0.6597(5) 0.0429(8) Uani d 1 . .
O O2 0.48302(5) 0.2968(5) 0.5191(4) 0.0395(7) Uani d 1 . .
O O3 0.500000 1.0056(8) 0.750000 0.0614(15) Uani d 1 . .
H H3 0.501450 1.091918 0.844860 0.092 Uiso d 1 . .
N N1 0.35958(6) 0.1029(6) 0.4436(5) 0.0366(8) Uani d 1 . .
N N2 0.35633(7) -0.0988(6) 0.4260(5) 0.0380(8) Uani d 1 . .
C C1 0.46353(8) 0.4063(8) 0.5720(6) 0.0363(9) Uani d 1 . .
C C2 0.40772(8) 0.0371(7) 0.4283(6) 0.0363(9) Uani d 1 . .
H H2 0.405238 -0.105117 0.378553 0.044 Uiso calc 1 . .
C C3 0.29970(9) -0.4379(8) 0.2927(7) 0.0428(10) Uani d 1 . .
H H3A 0.296645 -0.578410 0.241022 0.051 Uiso calc 1 . .
C C4 0.28344(8) -0.0956(9) 0.4070(7) 0.0437(11) Uani d 1 . .
H H4 0.269101 -0.003491 0.435632 0.052 Uiso calc 1 . .
C C5 0.43271(8) 0.1173(8) 0.4591(7) 0.0377(10) Uani d 1 . .
H H5 0.447401 0.030593 0.427714 0.045 Uiso calc 1 . .
C C6 0.43656(8) 0.3233(7) 0.5352(6) 0.0353(9) Uani d 1 . .
C C7 0.38625(8) 0.1666(7) 0.4710(6) 0.0345(9) Uani d 1 . .
C C8 0.41509(8) 0.4531(7) 0.5779(6) 0.0357(9) Uani d 1 . .
H H8 0.417655 0.593238 0.631425 0.043 Uiso calc 1 . .
C C9 0.27874(9) -0.3010(9) 0.3321(7) 0.0461(11) Uani d 1 . .
H H9 0.261314 -0.347783 0.307790 0.055 Uiso calc 1 . .
C C10 0.30859(8) -0.0238(8) 0.4405(6) 0.0381(10) Uani d 1 . .
H H10 0.311607 0.117081 0.491508 0.046 Uiso calc 1 . .
C C11 0.32956(8) -0.1596(7) 0.3988(6) 0.0366(10) Uani d 1 . .
C C12 0.38991(8) 0.3773(8) 0.5420(6) 0.0369(10) Uani d 1 . .
H H12 0.375247 0.467940 0.565622 0.044 Uiso calc 1 . .
C C13 0.32514(9) -0.3678(8) 0.3294(7) 0.0399(10) Uani d 1 . .
H H13 0.339470 -0.462513 0.306996 0.048 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 0.0210(4) 0.0272(4) 0.0562(6) 0.000 0.0029(3) 0.000
O1 0.0247(14) 0.0444(19) 0.060(2) -0.0063(13) 0.0040(12) -0.0118(15)
O2 0.0221(13) 0.0465(19) 0.0500(18) 0.0000(12) 0.0034(12) 0.0032(14)
O3 0.096(4) 0.027(2) 0.061(3) 0.000 -0.017(3) 0.000
N1 0.0252(16) 0.0325(19) 0.052(2) -0.0029(14) 0.0021(14) -0.0003(16)
N2 0.0267(17) 0.036(2) 0.052(2) -0.0029(15) 0.0044(14) 0.0000(16)
C1 0.0256(19) 0.039(2) 0.044(2) -0.0017(17) 0.0039(16) 0.0033(19)
C2 0.0277(19) 0.032(2) 0.049(2) -0.0001(16) 0.0024(17) -0.0010(18)
C3 0.038(2) 0.036(2) 0.054(3) -0.0103(19) 0.0004(19) 0.001(2)
C4 0.029(2) 0.049(3) 0.054(3) 0.0010(19) 0.0047(18) 0.005(2)
C5 0.0241(19) 0.037(2) 0.053(3) 0.0038(17) 0.0060(17) 0.0018(19)
C6 0.0241(19) 0.035(2) 0.047(2) -0.0017(16) 0.0042(16) 0.0042(18)
C7 0.0231(18) 0.034(2) 0.046(2) -0.0031(16) 0.0027(16) 0.0051(17)
C8 0.0269(19) 0.034(2) 0.047(2) -0.0034(16) 0.0026(16) 0.0004(18)
C9 0.029(2) 0.056(3) 0.053(3) -0.011(2) 0.0004(19) 0.003(2)
C10 0.0284(19) 0.037(2) 0.049(2) -0.0006(17) 0.0032(17) 0.0022(19)
C11 0.028(2) 0.036(2) 0.046(3) -0.0060(16) 0.0035(17) 0.0014(18)
C12 0.0259(19) 0.036(2) 0.049(3) 0.0034(16) 0.0058(17) 0.0035(19)
C13 0.034(2) 0.032(2) 0.054(3) -0.0024(17) 0.0068(19) 0.0020(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 O1 . 2_656 142.3(2) y
O1 Zn1 O2 . 6_566 87.11(12) y
O1 Zn1 O2 2_656 6_566 94.66(13) y
O1 Zn1 O2 2_656 5_666 87.11(12) y
O1 Zn1 O2 . 5_666 94.66(13) y
O2 Zn1 O2 6_566 5_666 174.51(18) y
O3 Zn1 O1 . 2_656 108.85(11) y
O3 Zn1 O1 . . 108.85(10) y
O3 Zn1 O2 . 6_566 87.26(9) y
O3 Zn1 O2 . 5_666 87.26(9) y
C1 O1 Zn1 . . 121.4(3) y
C1 O2 Zn1 . 5_666 125.4(3) y
Zn1 O3 H3 . . 127.4 ?
Zn1 O3 H3 . 2_656 127.408(2) ?
H3 O3 H3 . 2_656 105.2 ?
N2 N1 C7 . . 114.1(4) ?
N1 N2 C11 . . 113.4(4) ?
O1 C1 O2 . . 122.7(4) ?
O1 C1 C6 . . 117.5(4) ?
O2 C1 C6 . . 119.8(4) ?
C5 C2 H2 . . 120.3 ?
C5 C2 C7 . . 119.4(4) ?
C7 C2 H2 . . 120.3 ?
C9 C3 H3A . . 120.2 ?
C13 C3 H3A . . 120.2 ?
C13 C3 C9 . . 119.6(4) ?
C9 C4 H4 . . 119.5 ?
C10 C4 H4 . . 119.5 ?
C10 C4 C9 . . 120.9(4) ?
C2 C5 H5 . . 119.6 ?
C2 C5 C6 . . 120.8(4) ?
C6 C5 H5 . . 119.6 ?
C5 C6 C1 . . 120.4(4) ?
C5 C6 C8 . . 119.9(4) ?
C8 C6 C1 . . 119.7(4) ?
C2 C7 N1 . . 124.5(4) ?
C2 C7 C12 . . 120.3(4) ?
C12 C7 N1 . . 115.1(4) ?
C6 C8 H8 . . 120.0 ?
C12 C8 C6 . . 119.9(4) ?
C12 C8 H8 . . 120.0 ?
C3 C9 H9 . . 120.1 ?
C4 C9 C3 . . 119.7(4) ?
C4 C9 H9 . . 120.1 ?
C4 C10 H10 . . 120.3 ?
C4 C10 C11 . . 119.4(4) ?
C11 C10 H10 . . 120.3 ?
C10 C11 N2 . . 123.6(4) ?
C13 C11 N2 . . 116.1(4) ?
C13 C11 C10 . . 120.3(4) ?
C7 C12 H12 . . 120.2 ?
C8 C12 C7 . . 119.7(4) ?
C8 C12 H12 . . 120.2 ?
C3 C13 H13 . . 120.0 ?
C11 C13 C3 . . 120.0(4) ?
C11 C13 H13 . . 120.0 ?
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 O1 . 1.964(3) y
Zn1 O1 2_656 1.964(3) y
Zn1 O2 5_666 2.150(3) y
Zn1 O2 6_566 2.150(3) y
Zn1 O3 . 1.954(5) y
O1 C1 . 1.258(6) ?
O2 C1 . 1.265(5) ?
O3 H3 . 0.8700 ?
O3 H3 2_656 0.8700 ?
N1 N2 . 1.252(5) ?
N1 C7 . 1.430(5) ?
N2 C11 . 1.429(5) ?
C1 C6 . 1.490(6) ?
C2 H2 . 0.9500 ?
C2 C5 . 1.384(6) ?
C2 C7 . 1.392(6) ?
C3 H3A . 0.9500 ?
C3 C9 . 1.393(7) ?
C3 C13 . 1.392(6) ?
C4 H4 . 0.9500 ?
C4 C9 . 1.389(7) ?
C4 C10 . 1.377(6) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.390(6) ?
C6 C8 . 1.393(6) ?
C7 C12 . 1.400(6) ?
C8 H8 . 0.9500 ?
C8 C12 . 1.389(6) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C10 C11 . 1.393(6) ?
C11 C13 . 1.388(6) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
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
O3 H3 O2 2_666 0.87 1.78 2.588(4) 154
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
Zn1 O1 C1 O2 . . . . -7.8(6) ?
Zn1 O1 C1 C6 . . . . 170.5(3) ?
Zn1 O2 C1 O1 5_666 . . . -95.8(5) ?
Zn1 O2 C1 C6 5_666 . . . 86.0(5) ?
O1 C1 C6 C5 . . . . -172.2(4) ?
O1 C1 C6 C8 . . . . 7.6(6) ?
O2 C1 C6 C5 . . . . 6.1(7) ?
O2 C1 C6 C8 . . . . -174.0(4) ?
N1 N2 C11 C10 . . . . -17.8(7) ?
N1 N2 C11 C13 . . . . 163.1(4) ?
N1 C7 C12 C8 . . . . 178.5(4) ?
N2 N1 C7 C2 . . . . 18.8(6) ?
N2 N1 C7 C12 . . . . -162.7(4) ?
N2 C11 C13 C3 . . . . -177.8(4) ?
C1 C6 C8 C12 . . . . 179.3(4) ?
C2 C5 C6 C1 . . . . 178.5(4) ?
C2 C5 C6 C8 . . . . -1.3(7) ?
C2 C7 C12 C8 . . . . -3.0(7) ?
C4 C10 C11 N2 . . . . 179.1(4) ?
C4 C10 C11 C13 . . . . -1.9(7) ?
C5 C2 C7 N1 . . . . 179.3(4) ?
C5 C2 C7 C12 . . . . 0.8(7) ?
C5 C6 C8 C12 . . . . -0.8(7) ?
C6 C8 C12 C7 . . . . 2.9(7) ?
C7 N1 N2 C11 . . . . 180.0(4) ?
C7 C2 C5 C6 . . . . 1.3(7) ?
C9 C3 C13 C11 . . . . -2.3(7) ?
C9 C4 C10 C11 . . . . -0.2(7) ?
C10 C4 C9 C3 . . . . 1.0(7) ?
C10 C11 C13 C3 . . . . 3.1(7) ?
C13 C3 C9 C4 . . . . 0.2(7) ?