#------------------------------------------------------------------------------
#$Date: 2024-08-13 04:58:08 +0300 (Tue, 13 Aug 2024) $
#$Revision: 294093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312573.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_2312573
loop_
_publ_author_name
'Dailey, Maegan'
'Jackson, Eric W.'
'Ramadhar, Timothy R.'
_publ_section_title
;
 Crystal structures, phase transition, and Hirshfeld surface analyses of
 the bromide and chloride congeners of
 aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) halide.
;
_journal_coeditor_code           ZO3049
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S205322962400737X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Zn (C18 H12 N6) (H2 O)] Br2'
_chemical_formula_moiety         'C18 H14 N6 O Zn 2+, 2(Br -)'
_chemical_formula_sum            'C18 H14 Br2 N6 O Zn'
_chemical_formula_weight         555.54
_chemical_name_systematic
;
Aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) dibromide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4614(2)
_cell_length_b                   14.1299(2)
_cell_length_c                   10.1503(2)
_cell_measurement_reflns_used    4994
_cell_measurement_temperature    299.14(10)
_cell_measurement_theta_max      77.4140
_cell_measurement_theta_min      5.3110
_cell_volume                     2074.09(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      299.14(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8078
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.748
_diffrn_reflns_theta_min         5.324
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.337
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO (Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0407P)^2^+1.6919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                1901
_reflns_number_total             2213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3049sup1.cif
_cod_data_source_block           1
_cod_database_code               2312573
_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   0.567
_shelx_estimated_absorpt_t_max   0.702
_shelx_hkl_file
;
   0   0  -1 31.3696 11.9363   7
   0   0  -2 454898. 12500.5   7
   0   0  -3 4.99040 25.6535   7
   0   0  -4 99322.5 2810.79   7
   0   0   5-10.4627 32.4013   3
   0   0   6 81421.4 2336.07   3
   0   0   7 58.3738 46.8594   3
   0   0   8 5164.02 264.111   3
   0   0   9-49.1246 120.000   5
   0   0   9-22.4682 66.4176   3
   0   0  10 8107.72 366.138   3
   0   0  11 10.5894 56.1640  13
   0   0  12 780.769 77.9566  13
   0  -1   0 37.9696 15.5370   5
   0  -1   1 17576.1 553.382   5
   0  -1  -2 62.4956 21.5556   2
   0  -1   2 5.23413 18.2827   2
   0  -1  -3 137123. 3836.08   7
   0   1  -4-8.08360 29.8539   7
   0   1   5 1646.99 106.842   3
   0  -1   5 1728.26 107.996   3
   0  -1   6 20.4414 48.7323   3
   0   1   6 20.4081 55.8266   3
   0  -1   7 555.813 82.2043   3
   0   1   7 410.525 72.6702   3
   0  -1   8-43.4710 113.519   5
   0  -1   8 50.1304 57.0621   3
   0   1   8-10.2096 55.7656   3
   0   1   9 1474.25 144.688   3
   0  -1   9 1151.10 257.158   5
   0  -1   9 1354.00 139.882   3
   0   1  10 10.9661 60.7482   3
   0  -1  11 143.616 64.5094  13
   0   1  11 190.161 73.1642  13
   0   1  12-6.43640 39.4185  13
   0  -1  12-8.28045 10.1158  13
   0  -2   0 51077.0 1476.70   5
   0  -2   1 32.7824 37.8136   5
   0  -2   2 205657. 5782.17   5
   0  -2   3 9.91691 31.7227   2
   0  -2  -3 12.5372 27.2895   2
   0  -2   4 19843.8 611.510   3
   0   2  -5 72.5349 47.4004   7
   0  -2   5 80.4632 45.0744   3
   0   2   6 27211.2 853.312   3
   0  -2   6 27709.9 853.363   3
   0   2   7 17.6831 51.6296   3
   0  -2   7 8.67322 45.3001   3
   0  -2   7 37.3792 97.6120   5
   0   2   8 115.124 67.0187   3
   0  -2   8 142.205 65.7212   3
   0  -2   8 43.2460 105.684   5
   0   2   9 169.773 76.1538   3
   0  -2   9 46.6937 105.656   5
   0   2  10 2302.63 171.719   3
   0   2  11 102.043 71.0002  13
   0   2  11 34.5577 44.4152   3
   0  -2  11-8.08239 47.1988  13
   0   2  12 363.518 63.2489  13
   0  -3   0 30.4644 39.1594   5
   0  -3   1 15562.7 551.408   5
   0  -3   2 519.263 90.8864   5
   0  -3  -3 124806. 3532.70   2
   0  -3   3 125434. 3545.86   2
   0  -3   3 123583. 3647.72   5
   0  -3   4 140.496 76.4138   5
   0  -3   4 13.4473 37.7800   2
   0  -3   4 52.9476 35.0141   3
   0  -3   5 180120. 5430.47   5
   0  -3   5 184515. 5126.85   3
   0   3   6 7.83884 45.1969   3
   0  -3   6 32.1161 98.3430   5
   0  -3   6-7.68867 47.6192   3
   0   3   7 55555.1 1621.95   3
   0  -3   7 47713.5 1957.17   5
   0  -3   8 43.0447 88.8647   5
   0   3   8-10.6103 57.1208   3
   0  -3  -9 25900.9 930.788  11
   0  -3   9 25413.8 1271.97   5
   0   3  10-10.4085 52.6353   3
   0   3  11 498.311 76.2506   3
   0   3  11 687.081 100.918  13
   0   3  12-26.1881 39.1800  13
   0  -4   0 51451.1 1566.04   5
   0  -4   1 45.3848 50.2540   5
   0  -4   2 88755.6 2648.43   5
   0  -4  -3 42.1751 53.3190   2
   0  -4   3-11.3582 50.2919   2
   0  -4   3-16.9296 56.3563   5
   0  -4   4 7986.94 349.277   2
   0  -4   4 7683.35 440.876   5
   0  -4  -4 7754.68 334.258   2
   0  -4   5 135.227 99.9481   5
   0  -4   6 9890.57 616.948   5
   0  -4   7 117.635 120.105   5
   0  -4  -7 50.8124 61.0100  11
   0   4   7 165.396 64.2129   3
   0  -4  -8 539.728 101.610  11
   0  -4   8 519.940 179.561   5
   0   4   8 597.049 97.1691   3
   0   4   9-21.9887 60.0520   3
   0  -4   9 90.2501 124.986   5
   0   4  10 886.519 105.642   3
   0   4  11 7.68980 38.8871   3
   0   4  12-35.6629 34.7208  13
   0  -5   0-13.2395 53.2820   5
   0  -5   1 37276.8 1233.08   5
   0  -5   2 136.167 77.0761   5
   0  -5   3 45432.1 1430.94   2
   0  -5   3 41511.6 1482.60   5
   0  -5  -3 44771.3 1416.62   2
   0  -5   4-41.9830 61.9641   2
   0  -5   4 94.2664 87.0323   5
   0  -5  -4 25.4491 53.8364   2
   0  -5   5 65535.7 2221.16   5
   0  -5   6 35.5267 86.7872   5
   0   5   7 5846.07 276.099   3
   0  -5   7 4972.68 463.928   5
   0  -5  -7 4791.49 283.181  11
   0   5   8-21.5156 57.0568   3
   0  -5   8-44.4456 91.7569   5
   0  -5  -8 27.2615 62.9241  11
   0   5   9 2201.20 165.857   3
   0   5  10 9.46582 44.5697   3
   0   5  10 90.6598 74.6790  13
   0   5  11 384.604 80.1680  13
   0   5  11 418.675 68.3549   3
   0  -6   0 327725. 9229.36   5
   0  -6   1-17.4136 66.2898   5
   0  -6   2 77037.4 2414.97   5
   0  -6  -3 51.7970 67.6314   2
   0  -6   3-36.8982 78.0570   2
   0  -6   3 23.0941 73.8616   5
   0  -6  -4 79595.4 2438.84   2
   0  -6   4 80253.1 2459.01   2
   0  -6   4 80119.9 2583.65   5
   0  -6   5-31.7191 92.6149   5
   0  -6   5 64.9715 58.0932   2
   0  -6  -6 11347.4 483.716  11
   0  -6   6 11522.3 704.622   5
   0  -6   7 43.2898 97.9041   5
   0  -6  -7 13.9394 64.3540  11
   0   6   8 6086.17 297.457   3
   0  -6  -8 5362.35 306.602  11
   0  -6   8 5416.83 510.374   5
   0   6   9 31.2870 53.6171   3
   0   6  10 4912.36 275.385  13
   0   6  10 4580.45 233.970   3
   0   6  11 19.1612 34.3907   3
   0   6  11 33.6734 50.9706  13
   0   6  12 146.821 31.1341  13
   0  -7   0 60.7296 87.6784   5
   0  -7   1 4294.51 315.053   5
   0  -7   2 22.4946 95.1791   2
   0  -7  -2 63.9688 78.7544   2
   0  -7   2 24.0980 86.1762   5
   0  -7   3 4763.85 374.930   5
   0  -7  -3 4901.15 343.531   2
   0  -7   3 5106.64 363.393   2
   0  -7   4-29.9661 78.2677   5
   0  -7  -4-80.3092 86.9578   2
   0  -7   4-21.4703 76.7882   2
   0  -7  -5 2402.55 192.480  11
   0  -7   5 2743.60 312.186   5
   0  -7   5 2751.43 246.480   2
   0  -7  -6-14.1310 55.3557  11
   0  -7   6-40.7648 92.1924   5
   0  -7  -7 7882.90 393.958  11
   0  -7   7 8800.09 648.401   5
   0   7   8 76.9331 61.7358   3
   0  -7   8-45.3580 102.586   5
   0  -7  -8 149.030 72.9480  11
   0   7   9 1213.51 121.847   3
   0   7   9 1366.87 149.120  13
   0   7  10-10.9601 57.2438  13
   0   7  10 32.5479 43.1587   3
   0   7  11 136.886 48.6818  13
   0  -8   0 178192. 5277.26   2
   0  -8   1 25.4673 81.4541   5
   0  -8  -1 25.8537 86.0662   2
   0  -8   2 61932.1 2095.90   5
   0  -8  -2 61102.9 2049.16   2
   0  -8   2 60572.5 2065.47   2
   0  -8   3-30.9595 80.8717   5
   0  -8   3 26.7619 92.4714   2
   0  -8  -3-99.6176 112.661   2
   0  -8  -4 27549.9 1069.78   2
   0  -8   4 26288.1 1166.12   5
   0  -8   4 27333.4 1089.17   2
   0  -8   5-38.2578 93.4548   5
   0  -8   5-72.1122 70.1820   2
   0  -8  -5 86.1027 70.1105  11
   0  -8   6 906.709 219.498   5
   0  -8  -6 796.384 126.872  11
   0   8   7 13.6578 65.5248  13
   0  -8   7 46.1757 104.429   5
   0   8   8 5923.49 296.317   3
   0   8   8 6190.96 330.341  13
   0   8   9 73.9385 71.0528  13
   0   8   9-9.39764 46.7256   3
   0   8  10 4666.41 213.763   3
   0   8  10 4008.07 223.111  13
   0   8  11-18.9037 28.6164  13
   0  -9   0 369.406 117.620   2
   0  -9   1 4489.97 378.216   5
   0  -9  -1 4707.32 387.824   2
   0  -9   2 32.8058 80.1356   5
   0  -9  -2 53.4664 64.1255  12
   0  -9  -2 30.1874 111.484   2
   0  -9   2-31.3378 115.732   2
   0  -9   2-12.1665 48.9634  12
   0  -9   3 7189.30 508.775   2
   0  -9   3 7748.31 538.206   5
   0  -9  -3 7698.11 501.397   2
   0  -9  -4-28.1387 116.183   2
   0  -9   4 29.8620 123.299   2
   0  -9   4 37.4531 77.3218   5
   0  -9   5 13631.5 784.911   5
   0   9   5 11258.7 455.869  13
   0   9   6-11.9787 55.3132  13
   0  -9   6-89.5276 130.699   5
   0   9   7 7513.29 365.344  13
   0  -9   7 7899.77 624.662   5
   0   9   8 20.7709 55.0890   3
   0   9   8 48.2255 59.9501  13
   0   9   9 6002.95 291.331  13
   0   9   9 6384.91 280.829   3
   0   9  10-6.00349 33.2569   3
   0   9  10 25.5594 40.4450  13
   0 -10   0 5968.96 325.259  12
   0 -10   0 5981.02 475.759   2
   0 -10   1-70.7935 130.733   2
   0 -10   1 13.8036 55.5778  12
   0 -10  -1-29.1055 58.5913  12
   0 -10  -1-140.968 138.056   2
   0 -10   2-37.5748 84.9905   5
   0 -10  -2 69.1427 123.629   2
   0 -10   2-35.5566 131.321   2
   0 -10  -2 30.0804 58.9343  12
   0 -10   2 273.005 83.6119  12
   0 -10   3-70.8759 126.718   2
   0 -10  -3 78.3301 63.0463  12
   0 -10  -3 100.235 119.472   2
   0 -10   3-78.0497 108.090   5
   0 -10  -4 2810.68 323.280   2
   0 -10   4 2873.96 353.349   5
   0 -10  -4 3275.22 244.111  12
   0 -10   4 3746.81 375.562   2
   0 -10   5 86.0827 112.422   5
   0  10   6 11092.8 445.631  13
   0 -10   6 12038.7 775.315   5
   0 -10  -7 27.2988 57.7513  12
   0  10   7 10.3647 49.7260  13
   0  10   8-36.3504 48.9239  13
   0  10   8 9.39530 51.3187   3
   0  10   9 13.1328 36.8769  13
   0  10   9-7.14658 43.2671   3
   0  10  10 212.868 31.6684  13
   0 -11   0-39.6347 121.366   2
   0 -11   0 63.2268 75.8323  12
   0 -11   1 476.451 109.509  12
   0 -11   1 275.644 178.421   2
   0 -11  -1 338.823 94.8061  12
   0 -11  -1 434.409 178.936   2
   0 -11  -2-155.735 160.755   2
   0 -11  -2-16.4749 77.5596  12
   0 -11   2 39.3535 145.334   2
   0 -11   2 134.929 80.7100  12
   0 -11   3 6605.24 532.013   2
   0 -11  -3 7840.79 564.412   2
   0 -11  -3 6519.34 368.170  12
   0 -11   3 5966.47 517.768   5
   0 -11   4-42.9033 104.802   5
   0 -11  -4 67.7397 84.2005  12
   0 -11   4 37.7324 125.607   2
   0 -11   5 46104.7 1846.28   5
   0 -11  -5 46293.5 1510.16  12
   0 -11  -6-14.7752 68.2077  12
   0 -11  -7 6823.82 331.825  12
   0  11   8 39.5843 42.0028   3
   0  11   9 2220.23 125.265   3
   0 -12   0 135095. 4000.72  12
   0 -12   0 140648. 4399.53   2
   0 -12  -1 137.413 92.5331  12
   0 -12   1 230.073 100.702  12
   0 -12  -1 171.775 158.630   2
   0 -12   1-85.2363 136.347   2
   0 -12  -2 7044.28 572.594   2
   0 -12   2 6033.46 537.667   2
   0 -12  -2 6958.01 384.017  12
   0 -12   2 6624.65 368.910  12
   0 -12  -3 17.2264 74.6059  12
   0 -12   3 126.175 145.296   2
   0 -12  -3-162.428 171.808   2
   0 -12   4 1619.57 276.483   5
   0 -12  -4 2178.16 203.065  12
   0 -12  -5-11.8424 61.8702   6
   0 -12  -5-92.4646 73.9485  12
   0 -12  -6 6252.52 322.291  12
   0 -12  -7 9.08377 47.4429  12
   0  12   8 92.2566 36.4473   3
   0 -13   0 50.8616 84.2939  12
   0 -13   0-45.1638 125.094   2
   0 -13   1 358.016 189.937   2
   0 -13  -1 315.479 191.271   2
   0 -13   1 646.473 128.922  12
   0 -13  -1 651.679 130.469  12
   0 -13  -2-43.8611 134.311   2
   0 -13  -2 85.0941 92.9631  12
   0 -13   2-132.375 122.220   2
   0 -13  -3 3802.41 268.938  12
   0 -13  -4 107.773 84.1464  12
   0 -13  -5 132.424 73.3628  12
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 -14   3  -1 2077.65 183.455  10
 -14   3   1 1974.51 184.224  10
 -14  -3   1 2103.73 183.116   9
 -14   3   1 1703.91 166.405   9
 -14  -3  -2 11709.6 491.478  10
 -14   3  -2 12284.0 510.964  10
 -14  -3   2 12110.8 484.141  10
 -14   3   2 11568.9 505.565  10
 -14  -3   2 11455.7 492.316   9
 -14   3   2 11488.5 495.548   9
 -14   3  -3 3021.14 211.279  10
 -14  -3   3 2732.03 186.620  10
 -14   3   3 2809.06 211.635  10
 -14  -3   3 2712.70 202.590   9
 -14   3   3 2797.03 204.378   9
 -14  -3   4 4289.11 231.338  10
 -14  -3   4 5099.87 275.085   9
 -14   3   4 4918.70 272.731   9
 -14  -3   5 5583.38 237.902   9
 -14   3   5 5723.46 241.385   9
 -14   3   6 55.7844 55.0532  10
 -14  -3   6 129.666 52.4289   9
 -14   3   6 158.830 56.5294   9
 -14   3   7 2987.83 160.884  10
 -14  -3   7 2869.24 155.737   9
 -14   3   7 3002.35 157.709   9
 -14  -4   0 1788.99 172.968   6
 -14  -4   0 2275.03 172.329  10
 -14   4   0 1887.75 177.584  10
 -14  -4   1 27.1137 63.8224   6
 -14  -4  -1-13.3241 67.3791   6
 -14  -4  -1 46.3223 63.2547  10
 -14  -4   1 10.9226 53.3622  10
 -14   4  -1-13.5620 68.5825  10
 -14   4   1-13.9595 64.4419  10
 -14  -4   1 37.2137 63.7661   9
 -14   4   1 12.2094 63.7671   9
 -14  -4   2 365.496 85.3275   6
 -14  -4  -2 456.634 95.8793   6
 -14   4  -2 440.529 96.9851  10
 -14  -4   2 431.250 78.6891  10
 -14   4   2 275.682 82.1276  10
 -14  -4   2 425.144 90.9934   9
 -14   4   2 265.101 82.3913   9
 -14   4  -3 2192.84 177.491  10
 -14  -4   3 2012.27 145.717  10
 -14   4   3 2318.30 187.517  10
 -14  -4   3 2230.51 174.695   9
 -14   4   3 2338.75 178.387   9
 -14   4   4 12.2578 65.0136  10
 -14  -4   4-31.9247 56.4415   9
 -14   4   4-10.7175 59.3718   9
 -14   4   5 1684.20 144.073  10
 -14  -4   5 1260.33 120.992   9
 -14   4   5 1498.46 130.033   9
 -14  -4   6 516.806 70.8518   9
 -14   4   6 614.064 82.2495   9
 -14  -4   7 718.914 63.6346   9
 -14   4   7 757.256 66.7386   9
 -14  -5   0 26.8735 70.1815   6
 -14  -5   0 46.2698 56.6792  10
 -14   5   0 12.9153 64.2190  10
 -14  -5   1 1453.10 151.864   6
 -14  -5  -1 1626.41 157.722   6
 -14  -5   1 1325.28 118.656  10
 -14   5   1 1721.04 162.101  10
 -14   5  -1 1237.64 137.701  10
 -14  -5   1 1412.25 138.489   9
 -14   5   1 1813.33 147.993   9
 -14  -5   2 85.5148 67.6978   6
 -14  -5  -2 59.9669 64.5917   6
 -14   5  -2-23.5592 62.5020  10
 -14   5   2 141.785 70.4272  10
 -14  -5   2 97.3333 61.5777   9
 -14   5   2 74.2384 60.3869   9
 -14  -5   3 2789.84 186.850   6
 -14  -5  -3 2524.88 177.541   6
 -14   5  -3 2608.03 182.305  10
 -14   5   3 2474.85 191.272  10
 -14  -5   3 2957.10 187.618   9
 -14   5   3 2753.38 180.926   9
 -14   5   4 33.9930 56.3433  10
 -14  -5   4 99.0189 55.1353   9
 -14   5   4-9.01053 45.5737   9
 -14   5   5 4490.90 239.559  10
 -14  -5   5 4224.92 211.534   9
 -14   5   5 4669.42 221.234   9
 -14   5   6 173.367 56.0433  10
 -14  -5   6 159.214 40.4553   9
 -14   5   6 139.532 39.5523   9
 -14   5   7 3246.12 155.331  10
 -14  -6   0 6571.17 337.810   6
 -14   6   0 6795.18 327.252  10
 -14  -6   1 489.776 99.9231   6
 -14  -6  -1 460.523 96.3456   6
 -14   6  -1 478.443 90.5043  10
 -14   6   1 482.579 92.4949  10
 -14  -6   2 4856.37 265.014   6
 -14  -6  -2 4553.12 255.535   6
 -14   6  -2 4723.22 248.728  10
 -14   6   2 4062.19 248.575  10
 -14  -6   2 4552.50 230.165   9
 -14   6   2 4602.52 229.363   9
 -14  -6   3 3593.17 208.506   6
 -14  -6  -3 3659.34 208.873   6
 -14   6   3 3494.82 219.821  10
 -14  -6   3 3673.99 194.674   9
 -14   6   3 3594.08 192.670   9
 -14   6   4 2163.77 159.367  10
 -14  -6   4 2302.07 137.340   9
 -14   6   4 2075.73 132.748   9
 -14   6   5 1194.22 104.934  10
 -14   6   5 1050.46 75.6065   9
 -14   6   6 310.132 58.0964  10
 -14   6   7 286.256 39.0922  10
 -14  -7   0 12532.2 499.575   6
 -14   7   0 12061.4 471.563  10
 -14  -7   1 289.172 82.4008   6
 -14  -7  -1 311.435 82.8605   6
 -14   7  -1 287.788 69.0134  10
 -14   7   1 262.120 72.5217  10
 -14  -7   2 5284.24 266.405   6
 -14  -7  -2 4909.56 260.678   6
 -14   7  -2 5043.08 240.862  10
 -14   7   2 5097.27 259.134  10
 -14  -7   3 186.734 60.9586   6
 -14  -7  -3 211.570 61.2801   6
 -14   7   3 215.034 60.6812  10
 -14   7   4 642.819 84.8564  10
 -14   7   5 543.825 71.4771  10
 -14   7   6 331.237 47.3598  10
 -14  -8   0 13546.7 509.764   6
 -14   8   0 12784.4 464.530  10
 -14   8  -1 683.401 78.4047  10
 -14  -8   1 851.348 106.174   6
 -14  -8  -1 705.881 100.722   6
 -14   8   1 530.622 77.7252  10
 -14  -8   2 9254.63 364.413   6
 -14  -8  -2 8497.81 354.284   6
 -14   8   2 8215.77 337.457  10
 -14  -8   3 469.621 69.6417   6
 -14  -8  -3 403.994 63.2425   6
 -14   8   3 457.367 67.0753  10
 -14   8   4 1918.99 121.539  10
 -14   8   5 457.687 51.5741  10
 -14  -9   0 3394.46 198.443   6
 -14  -9   1 164.948 57.4637   6
 -14  -9  -1 206.742 59.7311   6
 -14  -9   2 2053.20 137.379   6
 -14  -9  -2 2222.01 140.420   6
 -14  -9   3 60.0417 36.0260   6
 -14  -9  -3 59.4216 33.4964   6
 -14 -10   0 1991.43 132.022   6
 -14 -10   1 20.3301 38.0594   6
 -14 -10  -1-33.4857 39.1075   6
 -14 -10   2 223.451 46.4371   6
 -14 -10  -2 169.929 42.9752   6
 -14 -11   0 5550.39 219.780   6
 -14 -11   1 1296.92 84.3883   6
 -14 -11  -1 1240.25 82.5497   6
 -15   0   0 79.3714 73.2867  10
 -15   0   0-12.8625 83.1338   9
 -15   0  -1 34206.5 1121.49  10
 -15   0   1 32906.9 1109.75  10
 -15   0   1 33463.7 1111.86   9
 -15   0   2 2566.42 192.733  10
 -15   0   2 2445.24 194.814   9
 -15   0   3 4434.89 254.617  10
 -15   0   3 4734.19 268.750   9
 -15   0   4 478.915 83.3190  10
 -15   0   4 333.295 90.1288   9
 -15   0   5 1832.20 138.049  10
 -15   0   5 2146.57 157.749   9
 -15   0   6 842.123 79.3884  10
 -15   0   6 748.406 86.2842   9
 -15   0   7 29.2564 28.4836   9
 -15  -1   0 25.6486 68.0202  10
 -15   1   0 25.3472 69.2277   9
 -15  -1  -1 7109.51 352.108  10
 -15  -1   1 7014.80 342.797  10
 -15   1   1 6670.76 344.703  10
 -15   1   1 6591.48 341.244   9
 -15  -1  -2 659.413 116.448  10
 -15   1  -2 916.504 129.187  10
 -15  -1   2 971.658 120.914  10
 -15   1   2 756.646 113.880  10
 -15   1   2 803.887 118.092   9
 -15   1  -3 3228.25 217.250  10
 -15  -1   3 3175.24 203.081  10
 -15   1   3 3501.71 223.336  10
 -15   1   3 3210.34 216.005   9
 -15  -1   4 225.375 63.4969  10
 -15   1   4 265.982 77.0303  10
 -15   1   4 285.567 82.6718   9
 -15  -1   5 586.249 75.2912  10
 -15   1   5 532.571 79.4652  10
 -15   1   5 731.068 97.0274   9
 -15  -1   6 9.32033 23.1701  10
 -15   1   6 6.52951 35.6648  10
 -15   1   6-14.8022 43.2165   9
 -15  -1   7 111.414 34.3754   9
 -15   1   7 70.6161 32.0337   9
 -15  -2   0 48.6992 60.5479  10
 -15   2   0 53.2361 67.3167  10
 -15  -2  -1 438.016 95.9207  10
 -15   2  -1 434.373 96.2902  10
 -15  -2   1 318.125 76.8999  10
 -15  -2   1 293.024 82.7629   9
 -15   2   1 565.754 98.9223   9
 -15  -2  -2 247.255 85.1420  10
 -15   2  -2 176.363 77.4135  10
 -15  -2   2 253.240 70.7187  10
 -15  -2   2 249.723 77.8963   9
 -15   2   2 241.705 81.4816   9
 -15   2  -3 379.594 87.8580  10
 -15  -2   3 177.051 62.6549  10
 -15  -2   3 292.994 78.8647   9
 -15   2   3 252.667 78.9520   9
 -15  -2   4 1906.63 136.647  10
 -15   2   4 1888.92 156.303  10
 -15  -2   4 1739.88 147.910   9
 -15   2   4 1974.15 156.785   9
 -15  -2   5 195.329 44.6813  10
 -15   2   5 162.578 56.7817  10
 -15  -2   5 202.280 62.5730   9
 -15   2   5 169.403 62.3519   9
 -15   2   6 784.529 80.2765  10
 -15  -2   6 579.211 72.7989   9
 -15   2   6 712.490 79.1931   9
 -15  -2   7 11.8515 23.6375   9
 -15   2   7-8.15987 24.9864   9
 -15  -3   0 11.0813 57.8812  10
 -15   3   0 64.4202 72.3616  10
 -15  -3  -1 3247.75 208.014  10
 -15  -3   1 3475.15 211.327  10
 -15   3  -1 3429.73 227.217  10
 -15   3   1 3559.64 233.482  10
 -15  -3   1 3395.36 217.428   9
 -15   3   1 3055.94 209.798   9
 -15   3  -2 1788.23 161.198  10
 -15  -3   2 1653.46 138.043  10
 -15   3   2 1749.26 161.609  10
 -15  -3   2 1746.79 152.094   9
 -15   3   2 1741.37 152.733   9
 -15   3  -3 1288.44 133.834  10
 -15  -3   3 1100.51 106.948  10
 -15  -3   3 1306.56 129.435   9
 -15   3   3 1238.45 126.895   9
 -15  -3   4 7248.14 251.802   9
 -15   3   4 6666.45 245.367   9
 -15  -3   5 453.439 70.0495   9
 -15   3   5 334.732 65.4435   9
 -15   3   6 3689.78 179.656  10
 -15  -3   6 3371.15 167.388   9
 -15   3   6 3675.93 173.138   9
 -15  -4   0 27.9401 55.7284  10
 -15   4   0 12.0835 64.0898  10
 -15  -4   1 1962.79 141.704  10
 -15   4  -1 1874.05 161.143  10
 -15   4   1 1829.00 164.187  10
 -15   4  -2 1765.56 152.719  10
 -15  -4   2 1460.21 118.291  10
 -15   4   2 1846.74 156.051  10
 -15  -4   2 1654.62 141.339   9
 -15   4   2 1735.77 142.475   9
 -15   4   3 1667.98 147.245  10
 -15  -4   3 1477.03 131.570   9
 -15   4   3 1758.93 139.667   9
 -15   4   4 2702.09 176.439  10
 -15  -4   4 2321.61 153.607   9
 -15   4   4 2544.83 158.849   9
 -15   4   5 8.19233 45.3819  10
 -15  -4   5 51.3447 43.5438   9
 -15   4   5-26.3444 41.2412   9
 -15  -4   6 672.473 59.0251   9
 -15   4   6 591.314 58.0146   9
 -15  -5   0 11.1333 62.5245   6
 -15   5   0-21.8901 58.9228  10
 -15   5  -1 377.624 81.4189  10
 -15   5   1 562.961 92.0138  10
 -15   5  -2 1500.12 129.979  10
 -15   5   2 1308.21 130.961  10
 -15   5   2 1061.95 105.866   9
 -15   5   3 130.158 61.3599  10
 -15  -5   3 53.0811 45.4306   9
 -15   5   3 90.7091 46.3507   9
 -15   5   4 1689.52 133.265  10
 -15  -5   4 1821.46 118.072   9
 -15   5   4 1854.78 118.990   9
 -15   5   5 79.4575 42.7184  10
 -15  -5   5 12.9612 26.1818   9
 -15   5   5 68.0725 34.0583   9
 -15   5   6 986.026 78.0988  10
 -15  -6   0 20.5779 54.5701   6
 -15   6   0-9.42763 55.7340  10
 -15  -6   1 7623.07 330.202   6
 -15  -6  -1 6759.14 317.012   6
 -15   6  -1 7057.97 311.239  10
 -15   6   1 7177.00 320.791  10
 -15   6  -2 527.132 77.2033  10
 -15   6   2 389.808 75.2547  10
 -15   6   3 5046.69 246.236  10
 -15   6   4 2572.95 154.812  10
 -15   6   5 1087.50 87.9371  10
 -15  -7   0 92.1619 59.5710   6
 -15   7   0 7.45900 43.5661  10
 -15  -7   1 3088.34 182.963   6
 -15  -7  -1 3283.80 187.102   6
 -15   7  -1 2889.32 160.204  10
 -15   7   1 2922.44 169.519  10
 -15   7   2 81.6884 45.5346  10
 -15   7   3 567.536 71.4493  10
 -15   7   4 90.0590 34.5592  10
 -15   7   5 420.584 46.3712  10
 -15  -8   0-7.79711 43.1984   6
 -15   8   0 46.1747 34.1124  10
 -15  -8   1 4239.72 197.984   6
 -15  -8  -1 3916.52 192.487   6
 -15   8   2 108.183 37.8286  10
 -15   8   3 602.080 58.0244  10
 -15  -9   0 30.4766 34.2412   6
 -15  -9   1 4763.33 205.282   6
 -15  -9  -1 4657.26 202.455   6
 -16   0   0 1272.52 130.284  10
 -16   0  -1-53.2918 65.2759  10
 -16   0   1 10.4904 57.3014  10
 -16   0   1-10.4975 54.8281   9
 -16   0  -2 374.286 85.8691  10
 -16   0   2 484.018 82.8891  10
 -16   0   2 406.535 81.0012   9
 -16   0   3 8.84747 45.4814  10
 -16   0   3-37.8141 55.8877   9
 -16   0   4 454.956 69.8531  10
 -16   0   4 596.953 81.8648   9
 -16   0   5 83.1673 35.3457  10
 -16   0   5 92.9232 45.0942   9
 -16   0   6 4.33848 25.0149   9
 -16  -1   0 11891.0 468.260  10
 -16  -1  -1 122.427 67.9311  10
 -16  -1   1-9.99241 56.8794  10
 -16  -1  -2 8050.87 344.140  10
 -16  -1   2 7758.19 333.739  10
 -16   1   2 7443.92 340.774  10
 -16   1   2 7551.23 340.289   9
 -16  -1   3 40.4834 44.8746  10
 -16   1   3 55.3458 48.9438  10
 -16   1   3 65.2479 56.4501   9
 -16  -1   4 2923.24 159.956  10
 -16   1   4 3236.78 177.868  10
 -16   1   4 2990.94 175.160   9
 -16   1   5 1219.78 88.9861  10
 -16   1   5 1137.01 92.7162   9
 -16  -1   6 8.18648 23.9100   9
 -16   1   6 41.4837 25.7007   9
 -16  -2   0 789.943 100.033  10
 -16   2   0 564.647 110.066  10
 -16  -2  -1 1682.33 136.459  10
 -16   2  -1 1487.23 138.998  10
 -16  -2   1 1396.83 125.920  10
 -16   2  -2 475.101 89.9763  10
 -16  -2   2 387.931 70.1723  10
 -16  -2   2 467.030 81.4402   9
 -16   2   2 580.420 87.8943   9
 -16  -2   3 1330.65 108.537  10
 -16   2   3 1609.55 132.908  10
 -16  -2   3 1641.49 130.476   9
 -16   2   3 1527.60 125.502   9
 -16  -2   4 4.90221 18.1062  10
 -16   2   4-7.90816 43.8086  10
 -16  -2   4 22.4257 45.7806   9
 -16   2   4 60.6660 46.4422   9
 -16   2   5 1783.18 116.626  10
 -16  -2   5 1969.51 119.448   9
 -16   2   5 1872.61 117.975   9
 -16  -3   0 106.924 54.7682  10
 -16   3   0-20.7897 63.6681  10
 -16  -3   1 99.9763 53.1585  10
 -16   3  -1 70.4103 59.4859  10
 -16   3   1 10.3048 58.6707  10
 -16   3  -2 378.758 80.5461  10
 -16  -3   2 331.946 57.2675  10
 -16   3   2 334.355 73.2248  10
 -16   3   2 325.962 67.8382   9
 -16  -3   3 4.93469 12.8866  10
 -16  -3   3-23.1211 45.5622   9
 -16   3   3 31.2574 46.7565   9
 -16  -3   4 97.2947 44.1507   9
 -16   3   4 178.466 53.3205   9
 -16   3   5 143.179 41.1352  10
 -16  -3   5 117.637 34.6930   9
 -16   3   5 164.758 39.6968   9
 -16   4   0 1661.31 137.013  10
 -16   4  -1 419.233 78.8314  10
 -16   4   1 639.049 91.7402  10
 -16   4  -2 106.785 55.2183  10
 -16   4   2-18.2318 48.3562  10
 -16   4   3 2535.77 159.374  10
 -16   4   4 55.6086 43.0603  10
 -16   4   4 20.6198 31.9395   9
 -16   5   0 2021.46 143.245  10
 -16   5  -1 217.906 60.0373  10
 -16   5   1 259.257 62.5900  10
 -16   5   2 1246.74 110.030  10
 -16   5   3 57.4121 47.3436  10
 -16   5   4 555.065 67.8215  10
 -16   5   5 329.657 42.7900  10
 -16   6   0 763.664 81.7082  10
 -16   6  -1 301.110 53.6437  10
 -16   6   1 284.631 57.2243  10
 -16   6   2 135.426 48.5118  10
 -16   6   3 39.6359 33.0810  10
 -16   6   4 265.754 40.6763  10
 -16   7   0 9630.57 327.572  10
 -16   7   1 36.8297 34.0183  10
 -16   7   2 7682.38 272.460  10
 -17   0   0-30.7707 51.2227  10
 -17   0  -1 9010.59 347.571  10
 -17   0   1 8445.02 339.441  10
 -17   0   2 108.930 48.3731  10
 -17   0   3 6296.33 249.835  10
 -17   0   4-14.7281 22.5530  10
 -17  -1   0 64.3809 49.8630  10
 -17   1   0-31.7311 49.6741  10
 -17  -1   1 1551.84 113.255  10
 -17   1   1 1226.94 109.410  10
 -17  -1   2 163.032 45.9512  10
 -17   1   2 250.279 56.2805  10
 -17  -1   3 176.471 38.3554  10
 -17   1   3 133.341 45.3234  10
 -17   1   4 4.35048 26.3390  10
 -17  -2   1 831.386 79.2174  10
 -17   2  -1 857.354 93.1586  10
 -17  -2   2 42.3681 33.6863  10
 -17   2   3 159.145 45.7694  10
 -17   2   4 431.233 49.7835  10
 -17   3   0 22.0205 44.9567  10
 -17   3  -1 368.982 62.6174  10
 -17   3   1 284.026 59.2841  10
 -17   3   2 2701.03 152.519  10
 -17   4   0 51.5769 42.1131  10
 -17   4  -1 1057.28 87.5078  10
 -17   4   1 1046.23 93.5785  10
 -17   4   2 197.227 49.3403  10
 -17   4   3 20.0229 30.3106  10
 -17   5   0 20.3878 33.2797  10
 -17   5   1 827.532 72.8083  10
 -17   5   2 1170.49 82.1517  10
 -17   5   3-7.50045 20.7756  10
 -18   1   1 41.9856 29.5438  10
 -18   3   1 162.407 31.5719  10
   0   0   0    0.00    0.00   0
TITL 19B4-RT in Pnma
REM Pnma (#62, found as Pcmn in -cba setting)
CELL 1.54184  14.461364  14.129907  10.150295  90.0000  90.0000  90.0000
ZERR    4.00   0.000209   0.000237   0.000177   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z
SYMM  x+1/2,-y+1/2,-z+1/2
SFAC C H N O Zn Br
UNIT 72.00 56.00 24.00 4.00 4.00 8.00
REM  CrysAlisPro recorded range (K): Min=299.1; max=299.2; aver:299.1
TEMP 26
SIZE 0.06 0.07 0.10
TREF
HKLF 4
END
;
_shelx_hkl_checksum              46583
_shelx_res_file
;
TITL 19b4-rt_a.res in Pnma
    19b4-rt.res
    created by SHELXL-2019/2 at 12:55:27 on 30-Apr-2024
REM Old TITL 19B4-RT in Pnma
REM SHELXT solution in Pnma: R1 0.183, Rweak 0.016, Alpha 0.016
REM <I/s> 0.615 for 219 systematic absences, Orientation as input
REM Formula found by SHELXT: C20 N4 O Zn Br2
CELL 1.54184 14.4614 14.1299 10.1503 90 90 90
ZERR 4 0.0002 0.0002 0.0002 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC C H N O Zn Br
UNIT 72 56 24 4 4 8
EQIV $1 1.5-X,1-Y,-0.5+Z
L.S. 10
PLAN  1
SIZE 0.06 0.074 0.101
TEMP 26
CONF
HTAB O1 N4_$1
list 4
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\19B4-RT.hkl">
REM </olex2.extras>
WGHT    0.040700    1.691900
FVAR       2.75891
BR1   6    0.299119    0.104541    0.532130    11.00000    0.06134    0.06297 =
         0.09159    0.02113    0.00098   -0.02103
ZN1   5    0.355455    0.250000    0.455648    10.50000    0.03221    0.04042 =
         0.05772    0.00000    0.00029    0.00000
O1    4    0.351775    0.250000    0.259279    10.50000    0.04903    0.04023 =
         0.06004    0.00000   -0.00035    0.00000
H11   2    0.378051    0.298296    0.237521    11.00000    0.10491
N1    3    0.497152    0.250000    0.489577    10.50000    0.03225    0.03843 =
         0.05777    0.00000   -0.00421    0.00000
N2    3    0.825479    0.333997    0.595766    11.00000    0.03715    0.03872 =
         0.05871   -0.00153   -0.00581    0.00015
N3    3    0.961020    0.250000    0.653779    10.50000    0.03536    0.04372 =
         0.05791    0.00000   -0.00537    0.00000
N4    3    1.052520    0.592597    0.692822    11.00000    0.06172    0.05022 =
         0.06429   -0.01022   -0.00414   -0.01474
C1    1    0.544144    0.330780    0.500754    11.00000    0.03790    0.03848 =
         0.08197   -0.00108   -0.00789    0.00596
AFIX  43
H1    2    0.512457    0.387541    0.490112    11.00000   -1.20000
AFIX   0
C2    1    0.638020    0.334008    0.527498    11.00000    0.03847    0.03722 =
         0.07944    0.00029   -0.00855   -0.00356
AFIX  43
H2    2    0.668539    0.391647    0.535639    11.00000   -1.20000
AFIX   0
C3    1    0.685095    0.250000    0.541746    10.50000    0.03491    0.04319 =
         0.04997    0.00000   -0.00222    0.00000
C4    1    0.784728    0.250000    0.579143    10.50000    0.03350    0.04263 =
         0.04950    0.00000   -0.00434    0.00000
C5    1    0.913975    0.329686    0.633613    11.00000    0.03766    0.04381 =
         0.04766   -0.00231   -0.00307   -0.00094
C6    1    1.098325    0.511436    0.691907    11.00000    0.04691    0.06182 =
         0.07170   -0.01616   -0.00580   -0.00946
AFIX  43
H6    2    1.162032    0.513279    0.704152    11.00000   -1.20000
AFIX   0
C7    1    1.057153    0.424328    0.673870    11.00000    0.04232    0.05290 =
         0.06842   -0.00700   -0.00522   -0.00249
AFIX  43
H7    2    1.092237    0.369168    0.674290    11.00000   -1.20000
AFIX   0
C8    1    0.961959    0.420921    0.655044    11.00000    0.04039    0.04530 =
         0.04769   -0.00096   -0.00302   -0.00487
C9    1    0.913748    0.504933    0.655389    11.00000    0.04708    0.04859 =
         0.06987   -0.00007   -0.00921   -0.00112
AFIX  43
H9    2    0.850020    0.505362    0.643104    11.00000   -1.20000
AFIX   0
C10   1    0.961416    0.588653    0.674257    11.00000    0.06380    0.04565 =
         0.07762   -0.00444   -0.00611   -0.00061
AFIX  43
H10   2    0.928224    0.645026    0.673975    11.00000   -1.20000
AFIX   0
HKLF 4
REM  19b4-rt_a.res in Pnma
REM wR2 = 0.0939, GooF = S = 1.083, Restrained GooF = 1.083 for all data
REM R1 = 0.0318 for 1901 Fo > 4sig(Fo) and 0.0379 for all 2213 data
REM 140 parameters refined using 0 restraints
END
WGHT      0.0407      1.6919
REM Highest difference peak  0.523,  deepest hole -0.603,  1-sigma level  0.076
Q1    1   0.2809  0.1584  0.5736  11.00000  0.05    0.52
;
_shelx_res_checksum              36208
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
Br Br1 0.29912(3) 0.10454(3) 0.53213(5) 0.07197(17) Uani d 1 . .
Zn Zn1 0.35545(3) 0.250000 0.45565(5) 0.04345(16) Uani d 1 . .
O O1 0.3518(2) 0.250000 0.2593(3) 0.0498(7) Uani d 1 . .
H H11 0.378(3) 0.298(3) 0.238(5) 0.105(17) Uiso d 1 . .
N N1 0.4972(2) 0.250000 0.4896(3) 0.0428(7) Uani d 1 . .
N N2 0.82548(15) 0.33400(16) 0.5958(2) 0.0449(5) Uani d 1 . .
N N3 0.9610(2) 0.250000 0.6538(4) 0.0457(7) Uani d 1 . .
N N4 1.05252(19) 0.59260(19) 0.6928(3) 0.0587(7) Uani d 1 . .
C C1 0.54414(19) 0.3308(2) 0.5008(3) 0.0528(7) Uani d 1 . .
H H1 0.512457 0.387541 0.490112 0.063 Uiso calc 1 . .
C C2 0.63802(19) 0.3340(2) 0.5275(3) 0.0517(7) Uani d 1 . .
H H2 0.668539 0.391647 0.535639 0.062 Uiso calc 1 . .
C C3 0.6851(3) 0.250000 0.5417(4) 0.0427(8) Uani d 1 . .
C C4 0.7847(2) 0.250000 0.5791(4) 0.0419(8) Uani d 1 . .
C C5 0.91397(17) 0.32969(19) 0.6336(3) 0.0430(6) Uani d 1 . .
C C6 1.0983(2) 0.5114(2) 0.6919(4) 0.0601(8) Uani d 1 . .
H H6 1.162032 0.513279 0.704152 0.072 Uiso calc 1 . .
C C7 1.0572(2) 0.4243(2) 0.6739(3) 0.0545(7) Uani d 1 . .
H H7 1.092237 0.369168 0.674290 0.065 Uiso calc 1 . .
C C8 0.96196(18) 0.4209(2) 0.6550(3) 0.0445(6) Uani d 1 . .
C C9 0.9137(2) 0.5049(2) 0.6554(3) 0.0552(7) Uani d 1 . .
H H9 0.850020 0.505362 0.643104 0.066 Uiso calc 1 . .
C C10 0.9614(2) 0.5887(2) 0.6743(4) 0.0624(8) Uani d 1 . .
H H10 0.928224 0.645026 0.673975 0.075 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
Br1 0.0613(2) 0.0630(3) 0.0916(3) -0.02103(17) 0.00098(18) 0.02113(19)
Zn1 0.0322(3) 0.0404(3) 0.0577(3) 0.000 0.0003(2) 0.000
O1 0.0490(16) 0.0402(15) 0.0600(17) 0.000 -0.0003(13) 0.000
N1 0.0323(14) 0.0384(17) 0.0578(19) 0.000 -0.0042(13) 0.000
N2 0.0371(11) 0.0387(12) 0.0587(13) 0.0002(9) -0.0058(10) -0.0015(10)
N3 0.0354(15) 0.0437(17) 0.0579(19) 0.000 -0.0054(14) 0.000
N4 0.0617(16) 0.0502(14) 0.0643(16) -0.0147(12) -0.0041(13) -0.0102(12)
C1 0.0379(13) 0.0385(15) 0.082(2) 0.0060(12) -0.0079(14) -0.0011(14)
C2 0.0385(14) 0.0372(15) 0.079(2) -0.0036(11) -0.0085(13) 0.0003(14)
C3 0.0349(17) 0.043(2) 0.050(2) 0.000 -0.0022(15) 0.000
C4 0.0335(17) 0.043(2) 0.049(2) 0.000 -0.0043(15) 0.000
C5 0.0377(12) 0.0438(15) 0.0477(14) -0.0009(11) -0.0031(11) -0.0023(12)
C6 0.0469(15) 0.062(2) 0.072(2) -0.0095(14) -0.0058(15) -0.0162(17)
C7 0.0423(14) 0.0529(16) 0.0684(19) -0.0025(13) -0.0052(14) -0.0070(15)
C8 0.0404(13) 0.0453(14) 0.0477(14) -0.0049(11) -0.0030(11) -0.0010(12)
C9 0.0471(15) 0.0486(16) 0.070(2) -0.0011(13) -0.0092(14) -0.0001(15)
C10 0.064(2) 0.0457(17) 0.078(2) -0.0006(14) -0.0061(17) -0.0044(16)
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0298
0 -1 -1 0.0174
0 1 1 0.0463
0 -2 -1 0.0185
2 1 0 0.0799
-1 -1 0 0.0091
1 -1 0 0.0499
2 -1 1 0.0513
0 -1 1 0.0137
-2 1 0 0.0279
-2 1 1 0.0238
0 2 -1 0.0550
0 2 1 0.0456
-2 0 -1 0.0211
-1 0 0 0.0177
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
Br1 Zn1 Br1 . 7_565 122.60(3) ?
O1 Zn1 Br1 . 7_565 108.78(4) ?
O1 Zn1 Br1 . . 108.78(4) ?
O1 Zn1 N1 . . 101.07(13) ?
N1 Zn1 Br1 . . 106.74(4) ?
N1 Zn1 Br1 . 7_565 106.74(4) ?
Zn1 O1 H11 . . 105(4) ?
Zn1 O1 H11 . 7_565 105(4) ?
H11 O1 H11 . 7_565 114(7) ?
C1 N1 Zn1 . . 121.12(16) ?
C1 N1 Zn1 7_565 . 121.12(16) ?
C1 N1 C1 . 7_565 117.8(3) ?
C4 N2 C5 . . 114.7(2) ?
C5 N3 C5 7_565 . 115.5(3) ?
C6 N4 C10 . . 117.2(3) ?
N1 C1 H1 . . 118.5 ?
N1 C1 C2 . . 123.0(3) ?
C2 C1 H1 . . 118.5 ?
C1 C2 H2 . . 120.8 ?
C3 C2 C1 . . 118.5(3) ?
C3 C2 H2 . . 120.8 ?
C2 C3 C2 7_565 . 119.2(3) ?
C2 C3 C4 . . 120.34(18) ?
C2 C3 C4 7_565 . 120.34(18) ?
N2 C4 N2 7_565 . 125.4(3) ?
N2 C4 C3 7_565 . 117.31(16) ?
N2 C4 C3 . . 117.31(16) ?
N2 C5 C8 . . 116.8(2) ?
N3 C5 N2 . . 124.9(2) ?
N3 C5 C8 . . 118.3(2) ?
N4 C6 H6 . . 118.1 ?
N4 C6 C7 . . 123.9(3) ?
C7 C6 H6 . . 118.1 ?
C6 C7 H7 . . 120.8 ?
C6 C7 C8 . . 118.4(3) ?
C8 C7 H7 . . 120.8 ?
C7 C8 C5 . . 121.0(3) ?
C9 C8 C5 . . 120.9(2) ?
C9 C8 C7 . . 118.1(3) ?
C8 C9 H9 . . 120.5 ?
C8 C9 C10 . . 119.1(3) ?
C10 C9 H9 . . 120.5 ?
N4 C10 C9 . . 123.3(3) ?
N4 C10 H10 . . 118.4 ?
C9 C10 H10 . . 118.4 ?
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
Br1 Zn1 . 2.3432(4) ?
Zn1 O1 . 1.994(3) ?
Zn1 N1 . 2.078(3) ?
O1 H11 . 0.81(5) ?
O1 H11 7_565 0.81(5) ?
N1 C1 . 1.333(3) ?
N1 C1 7_565 1.333(3) ?
N2 C4 . 1.336(3) ?
N2 C5 . 1.338(3) ?
N3 C5 7_565 1.331(3) ?
N3 C5 . 1.331(3) ?
N4 C6 . 1.324(4) ?
N4 C10 . 1.332(4) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.385(4) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.376(3) ?
C3 C4 . 1.490(5) ?
C5 C8 . 1.480(4) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.379(4) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.391(4) ?
C8 C9 . 1.377(4) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.382(4) ?
C10 H10 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H11 N4 2_664 0.81(5) 1.89(5) 2.705(3) 176(5) 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
Zn1 N1 C1 C2 . . . . 177.9(3) ?
N1 C1 C2 C3 . . . . 0.7(6) ?
N2 C5 C8 C7 . . . . -169.7(3) ?
N2 C5 C8 C9 . . . . 9.6(4) ?
N3 C5 C8 C7 . . . . 10.7(4) ?
N3 C5 C8 C9 . . . . -170.1(3) ?
N4 C6 C7 C8 . . . . 0.2(5) ?
C1 N1 C1 C2 7_565 . . . -2.2(7) ?
C1 C2 C3 C2 . . . 7_565 0.8(6) ?
C1 C2 C3 C4 . . . . -176.0(3) ?
C2 C3 C4 N2 7_565 . . 7_565 1.0(6) ?
C2 C3 C4 N2 . . . 7_565 177.7(3) ?
C2 C3 C4 N2 7_565 . . . -177.8(3) ?
C2 C3 C4 N2 . . . . -1.0(6) ?
C4 N2 C5 N3 . . . . 0.3(5) ?
C4 N2 C5 C8 . . . . -179.2(3) ?
C5 N2 C4 N2 . . . 7_565 -0.8(6) ?
C5 N2 C4 C3 . . . . 177.8(3) ?
C5 N3 C5 N2 7_565 . . . 0.0(6) ?
C5 N3 C5 C8 7_565 . . . 179.6(2) ?
C5 C8 C9 C10 . . . . -179.3(3) ?
C6 N4 C10 C9 . . . . 0.5(6) ?
C6 C7 C8 C5 . . . . 179.3(3) ?
C6 C7 C8 C9 . . . . 0.0(5) ?
C7 C8 C9 C10 . . . . 0.0(5) ?
C8 C9 C10 N4 . . . . -0.2(6) ?
C10 N4 C6 C7 . . . . -0.4(5) ?

_cod_database_fobs_code 2312573