#------------------------------------------------------------------------------
#$Date: 2024-01-13 03:34:57 +0100 (Sat, 13 Jan 2024) $
#$Revision: 289075 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023005.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_2023005
loop_
_publ_author_name
'N\"ather, Christian'
'Jess, Inke'
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of
 dibromidobis(2-methylpyridine N-oxide-\kO)cobalt(II)
;
_journal_coeditor_code           YZ2048
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024000252
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Co Br2 (C6 H7 N1 O1)2]'
_chemical_formula_moiety         'C12 H14 Br2 Co N2 O2'
_chemical_formula_sum            'C12 H14 Br2 Co N2 O2'
_chemical_formula_weight         437.00
_chemical_name_systematic
;
Dibromidobis(2-methylpyridine <i>N</i>-oxide-\k<i>O</i>)cobalt(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6106(2)
_cell_length_b                   7.8024(2)
_cell_length_c                   25.4699(5)
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.6200
_cell_measurement_theta_min      3.4610
_cell_volume                     1512.43(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999) and XP in SHELXTL-PC (Sheldrick,
2008)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</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 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, 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  0.0301
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9313
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.500
_diffrn_reflns_theta_min         3.471
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       needle
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.470
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1248 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.026(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0482P)^2^+3.0792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3183
_reflns_number_total             3235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2048sup1.cif
_cod_data_source_block           I
_cod_database_code               2023005
_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  -2 52899.0 982.256   9
   0   0  -3 11.1767 135.860   9
   0   0  -4 441620. 6630.84   9
   0   0  -5 206.606 230.601   9
   0   0  -6 45021.3 1218.19   9
   0   0  -7 80.2504 299.960   9
   0   0  -8 277027. 4748.34   9
   0   0  -9 86.9047 326.072   9
   0   0  10 195465. 3519.34  11
   0   0  11 427.992 261.017  11
   0   0  12 70332.6 1735.82  11
   0   0  13 554.671 289.981  11
   0   0  14 49111.4 1417.48  11
   0   0  15 561.389 284.360  11
   0   0  16 326368. 5794.82   2
   0   0  16 316507. 5469.98  11
   0   0  17 487.192 408.008   2
   0   0  17 258.515 304.881  11
   0   0  18 317.748 284.164  11
   0   0  18-56.4284 381.330   2
   0   0  19 408.244 420.475   2
   0   0  20 212235. 4335.13   2
   0   0 -20 211201. 3339.11  24
   0   0 -21 247.249 266.819  32
   0   0 -21 179.848 243.397  24
   0   0  21 261.307 422.406   2
   0   0  21 547.758 254.631  14
   0   0 -21 329.713 210.376  13
   0   0 -22 6413.36 370.420  24
   0   0  22 6287.88 672.857   2
   0   0  22 6112.45 375.332  14
   0   0 -22 6208.73 398.074  32
   0   0 -22 5985.17 322.716  13
   0   0 -23 160.987 246.223  24
   0   0 -23 121.667 214.302  13
   0   0  23 136.030 257.163  14
   0   0 -23 257.577 288.006  32
   0   0  24 162056. 2581.51  14
   0   0 -24 163835. 2643.00  32
   0   0 -24 156800. 2568.50  24
   0   0 -25 120.052 263.804  32
   0   0 -25 59.5667 206.998  24
   0   0  25 129.345 234.219  14
   0   0 -26 7424.25 328.786  24
   0   0  26 7525.40 349.053  14
   0   0 -26 7885.15 402.088  32
   0   0 -27 251.432 167.317  24
   0   0 -27 263.881 241.685  32
   0   0  27 228.635 193.203  14
   0   0 -28 34722.1 720.704   6
   0   0 -28 32717.6 709.029  32
   0   0 -29 128.813 165.577   6
   0   0 -30 29215.7 570.286   6
   0   0 -31 51.9458 104.372   6
   0  -1   0 79.9673 51.4864  10
   0  -1   0 26.8275 68.9304  11
   0  -1  -1 202659. 2872.82  10
   0  -1   1 198750. 2984.33  11
   0  -1  -1 199904. 2839.26  11
   0  -1  -2 292489. 4365.07   9
   0   1  -3 12865.6 388.397   9
   0  -1  -3 10773.3 450.232   9
   0  -1   4 10479.8 406.985   3
   0  -1  -4 6812.42 416.433   9
   0  -1  -4 6780.59 338.576   3
   0   1  -4 9972.12 404.273   9
   0  -1  -5 116614. 2219.69   9
   0  -1  -5 111622. 1929.41   3
   0  -1   5 114669. 1935.92   3
   0   1  -5 110459. 2058.89   9
   0  -1  -6 652926. 9773.52   9
   0   1  -6 643618. 9591.82   9
   0  -1   7 43513.8 1212.46  11
   0  -1  -7 44770.3 870.851   3
   0  -1   7 42199.6 859.387   3
   0  -1   8 50357.0 1368.80  11
   0  -1   9 372960. 6100.44  11
   0  -1  10 10506.3 652.757  11
   0  -1  11 244266. 4491.41  11
   0   1  11 260975. 4211.48  11
   0   1  12 1945.67 303.553  11
   0  -1  12 2588.09 414.407  11
   0  -1  13 226370. 4222.67  11
   0   1  13 230203. 3904.19  11
   0   1  14 126446. 2483.38  11
   0  -1  14 129374. 2802.83  11
   0  -1  15 253907. 4614.01  11
   0   1  15 240236. 4211.13  11
   0   1  15 253262. 4719.26   2
   0  -1  15 251820. 4697.41   2
   0  -1  16 22660.3 1089.82   2
   0  -1  16 23800.1 1082.60  11
   0  -1  17 7917.96 671.504  11
   0  -1  17 8406.20 719.826   2
   0   1  18 259118. 5032.28   2
   0  -1  18 264968. 4941.36  11
   0  -1  18 276722. 5101.17   2
   0  -1  19 29435.4 1292.10   2
   0  -1  19 27536.1 1176.96  11
   0  -1  20 6360.27 689.481   2
   0   1 -20 7104.99 363.447  24
   0  -1 -20 6020.88 391.491  24
   0  -1  20 6528.57 385.382  14
   0  -1  20 6685.44 624.063  11
   0   1  20 5269.50 655.701   2
   0  -1 -20 5811.38 392.319  32
   0  -1  21 8523.53 772.826   2
   0   1 -21 8474.35 404.971  13
   0  -1  21 8734.98 436.583  14
   0   1 -21 7607.11 420.186  32
   0   1  21 8625.98 752.029   2
   0  -1 -21 7412.94 432.376  32
   0  -1  21 7248.15 650.826  11
   0   1  21 7490.23 370.263  14
   0  -1 -21 7487.91 441.379  24
   0   1 -21 8675.58 387.329  24
   0   1  22 178856. 2922.79  14
   0  -1 -22 177330. 2978.63  24
   0   1  22 177883. 3880.88   2
   0  -1  22 193039. 2994.78  14
   0  -1 -22 183637. 3024.98  32
   0  -1  22 189014. 3931.94   2
   0   1 -22 195862. 3006.29  32
   0   1 -22 184409. 2926.90  13
   0   1 -22 192194. 2925.17  24
   0   1 -23 616.006 211.497  24
   0   1 -23 420.712 236.937  13
   0  -1 -23 925.214 309.122  32
   0  -1 -23 782.647 286.615  24
   0   1 -23 558.086 279.952  32
   0   1  23 915.398 237.112  14
   0  -1  23 532.718 265.379  14
   0   1  24 1336.57 242.034  14
   0  -1  24 1801.41 283.590  14
   0   1 -24 1552.64 284.812  32
   0   1 -24 1614.42 223.801  24
   0  -1 -24 1173.98 277.094  24
   0   1 -24 1516.90 261.249  13
   0  -1 -24 1124.88 314.659  32
   0  -1  25 35237.3 811.149  14
   0   1  25 33505.6 737.960  14
   0  -1 -25 34085.1 840.767  32
   0  -1 -25 34147.6 796.633  24
   0   1 -25 35266.6 810.052  32
   0  -1 -25 36150.5 826.076   6
   0  -1 -26 37229.6 798.424  20
   0  -1 -26 37022.3 840.163   6
   0  -1  26 43026.7 858.434  14
   0  -1 -26 36165.1 855.768  32
   0  -1 -26 36302.7 814.503  24
   0   1 -26 45284.8 884.312  32
   0  -1  27 11423.7 411.233  14
   0   1 -27 11516.4 417.308  32
   0  -1 -27 12933.0 408.390  24
   0  -1 -27 13405.2 436.899   6
   0  -1 -27 13343.6 396.719  20
   0  -1 -28 2814.54 245.414   6
   0  -1 -28 3018.64 211.746  24
   0   1 -28 2869.52 235.370  32
   0  -1 -28 2687.16 193.121  20
   0  -1 -29 23192.1 517.836   6
   0  -1 -30 556.695 139.938   6
   0  -1 -30 537.798 105.064  12
   0   1 -31 15604.9 336.822   6
   0  -1 -31 17585.5 348.418   6
   0  -2   0 217882. 3330.49  11
   0  -2   0 217370. 3224.49  10
   0  -2   1 49118.0 862.184  10
   0  -2  -1 44334.3 865.780  11
   0  -2   1 48085.4 995.705  11
   0  -2  -1 44400.4 849.783  10
   0  -2   2 2208.39 110.092   2
   0  -2   2 2348.90 354.059   3
   0   2   2 2063.90 96.3110   2
   0  -2   2 1980.58 233.373  11
   0  -2   3 999999. 13990.3  11
   0  -2   3 961692. 13626.2   2
   0   2   3 983366. 13612.1   2
   0  -2   3 933007. 14226.7   3
   0  -2  -3 947755. 14239.4   3
   0  -2   4 114849. 2325.43   3
   0  -2   4 109431. 2191.71  11
   0  -2   5 387828. 6106.82  11
   0  -2  -5 373833. 6127.79   3
   0  -2   6 112559. 2168.22   3
   0  -2  -6 100813. 2098.12   3
   0  -2   7 488979. 7532.27   3
   0  -2  -7 498219. 7542.20   3
   0  -2   8 23470.6 731.258   3
   0  -2  -8 13553.9 588.895   3
   0  -2   9 531893. 7775.66   3
   0  -2   9 556436. 8336.13  11
   0  -2  10 11616.3 712.654  11
   0  -2  11 309994. 5439.04  11
   0  -2  12 155.549 337.988  11
   0   2  12 21.0674 296.407   2
   0  -2  13 455561. 7492.45   2
   0   2  13 462583. 7524.44   2
   0  -2  13 461371. 7654.39  11
   0   2  14 43465.3 1446.57   2
   0  -2  14 43273.0 1528.83  11
   0  -2  14 45586.0 1473.23   2
   0  -2  15 31405.8 1302.61  11
   0  -2  15 30261.3 1219.02   2
   0  -2  16 1084.91 388.634   2
   0  -2  16 966.012 429.752  11
   0   2  16 502.654 367.714   2
   0  -2  17 156191. 3473.77  11
   0  -2 -17 160725. 2653.28  24
   0  -2  17 158308. 3418.47   2
   0   2  17 160563. 3440.20   2
   0  -2  18 2478.47 504.817   2
   0   2  18 1830.74 452.774   2
   0  -2 -18 1645.14 317.564  24
   0  -2  18 2045.79 480.649  11
   0  -2  19 12531.1 860.135   2
   0   2  19 12279.4 841.639   2
   0  -2  19 12198.8 855.922  11
   0  -2 -19 12075.1 510.344  24
   0   2 -20 8825.86 406.991  32
   0  -2 -20 4264.09 375.871  32
   0  -2 -20 4110.68 378.542  24
   0  -2  20 7437.64 688.568   2
   0  -2  20 8495.95 723.360  11
   0   2  20 4347.68 571.520   2
   0  -2 -20 4029.29 340.722   6
   0   2 -21 28735.7 731.105  32
   0  -2  21 27757.3 753.377  14
   0  -2 -21 26627.3 754.806  24
   0  -2  21 26297.6 1204.80   2
   0  -2 -21 25161.4 720.224   6
   0   2  21 25001.8 1177.94   2
   0  -2  21 26175.0 1206.46  11
   0  -2 -22 1630.42 300.239   6
   0  -2  22 1142.48 300.475  14
   0   2 -22 982.914 280.571  13
   0   2 -22 1278.90 264.463  32
   0  -2 -22 1732.87 317.848  24
   0   2 -23 18906.7 556.260  13
   0   2 -23 19146.2 564.284  32
   0  -2  23 19061.2 603.148  14
   0  -2 -23 16303.0 562.688   6
   0  -2 -23 16027.7 588.485  24
   0   2 -24 503.667 243.615  32
   0  -2  24 431.869 278.603  14
   0  -2 -24 359.248 273.648  24
   0  -2 -24 606.068 273.777  20
   0   2 -24 378.855 248.437  13
   0  -2 -24 588.684 275.231   6
   0  -2 -25 1621.07 278.070  20
   0  -2 -25 1046.45 269.582   6
   0   2 -25 1303.97 251.066  13
   0  -2 -25 1251.24 269.092  24
   0  -2  25 1399.75 264.007  14
   0   2 -25 1491.72 255.018  32
   0  -2  26 6678.71 353.405  14
   0  -2 -26 6688.59 345.090   6
   0  -2 -26 6691.45 342.817  24
   0   2 -26 6549.13 324.976  32
   0  -2 -26 7088.94 344.781  20
   0  -2 -27 68878.7 1208.85  20
   0  -2 -27 67444.6 1197.00  29
   0  -2  27 69581.6 1232.64  14
   0   2 -27 68724.4 1201.62  32
   0  -2 -27 71229.1 1232.63  24
   0  -2 -27 71452.4 1199.44  12
   0  -2 -27 73024.6 1247.39   6
   0  -2 -28 237.387 156.805  20
   0  -2 -28 321.942 145.146  29
   0  -2 -28 215.677 127.237  12
   0  -2 -28 180.135 180.670   6
   0  -2 -29 38584.8 693.667   6
   0  -2 -29 34931.7 647.642  20
   0  -2 -30 606.005 124.850   6
   0   2 -31 19240.3 357.007   6
   0  -3   0 143.404 109.739  10
   0  -3   0 191.030 316.602   3
   0  -3   0 221.652 152.567  11
   0  -3   1 17115.0 474.751  10
   0  -3   1 17382.2 900.429   3
   0  -3   1 17710.8 606.738  11
   0  -3   2 215184. 3311.46  10
   0  -3   2 211781. 4102.61   3
   0  -3   2 217664. 3591.26  11
   0  -3  -3 30011.8 1169.13   3
   0  -3   3 30338.7 1173.46   3
   0  -3   3 29948.6 915.592  11
   0  -3   4 141478. 2664.61  11
   0  -3   4 145955. 3015.09   3
   0  -3   5 108318. 2398.10   3
   0  -3   5 104234. 2177.43  11
   0   3   5 102089. 1671.23   2
   0  -3  -5 110749. 2414.84   3
   0  -3  -6 54713.6 1533.18   3
   0   3   6 52032.5 1029.47   2
   0  -3   6 45069.0 1419.84   3
   0  -3   6 42594.6 994.642   2
   0  -3   6 44371.8 1351.12  11
   0  -3   7 140874. 2719.56   3
   0  -3  -7 117672. 2583.87   3
   0  -3   7 124554. 2217.54   2
   0  -3   7 132087. 2658.07  11
   0   3   7 112451. 2150.00   2
   0  -3  -8 51091.2 1464.13   3
   0  -3   8 60810.9 1554.33   3
   0  -3   8 55861.8 1614.05  11
   0  -3   8 56589.9 1297.02   2
   0   3   8 51760.9 1253.83   2
   0  -3   9 210855. 4088.38  11
   0   3   9 225408. 3713.29   2
   0  -3   9 214912. 3829.71   3
   0  -3   9 202755. 3640.24   2
   0  -3  -9 223480. 3854.99   3
   0  -3 -10 40043.0 1150.05   3
   0  -3  10 33403.4 1074.07   3
   0   3  10 40731.9 1151.95   2
   0  -3  10 32770.9 1052.12   2
   0   3  11 233812. 4208.40   2
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   3   0   0 694.639 247.529  10
   3   0   1 247238. 4084.03  10
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   3   0   2 165885. 3003.50  22
   3   0   2 157920. 2853.51  10
   3   0  -2 162699. 2871.12  10
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   3   0  -3 73987.0 1617.04  10
   3   0   4 430793. 6763.62  22
   3   0  -4 422041. 6620.77  10
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   3   0   6 31376.1 1106.36  22
   3   0   7 796.275 357.735  22
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   3   0   8 600090. 9418.70  22
   3   0  -8 599785. 9355.00   9
   3   0   9 119740. 2702.98  22
   3   0  -9 121557. 2652.27   9
   3   0  10 1975.44 474.188  22
   3   0 -10 2181.52 448.241   9
   3   0 -11 5448.91 595.595   9
   3   0  11 4956.46 621.667  22
   3   0 -12 351216. 6174.57   9
   3   0  12 348374. 6308.98  22
   3   0  13 2828.00 575.770  22
   3   0 -13 2317.24 533.113   9
   3   0  14 21831.1 1193.51  22
   3   0 -14 23224.5 1184.02   9
   3   0  15 20854.1 1219.13  22
   3   0 -15 23414.6 1222.15   9
   3   0 -16 122265. 3032.56   9
   3   0  16 105495. 2949.57  22
   3   0 -17 3609.29 627.560   9
   3   0  17 3717.59 671.119  22
   3   0  18 31083.4 1495.03  22
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   3   0 -18 33848.3 1526.09   9
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   3   3   7 75529.5 1834.13  22
   3  -3  -7 76037.5 1999.77   9
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   3  -3 -10 161843. 2591.77  26
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   3  -3 -10 153040. 3440.45   9
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   3   3  12 35716.2 1346.78  22
   3  -3 -12 33856.4 1487.49   9
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   4   0   6 2181.86 466.139  22
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   4   0  13 48417.4 1843.16  22
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   4   1  10 10309.4 823.961  22
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   4  -3 -12 31221.0 820.278  25
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   8  -1  18 285.716 48.2580  33
  -8  -1 -18 359.364 55.1917  31
  -8  -1 -17 1157.42 95.3957  31
  -8   1  17 1244.81 97.3074   4
  -8   1  16 2668.03 152.196   4
  -8   1  15 2936.30 173.126   4
  -8  -1 -14 1938.98 171.016  31
  -8   1  14 1893.40 180.049   4
  -8  -1 -13 3564.34 214.285  31
  -8   1  13 3104.68 221.425   4
  -8  -1 -12 5707.97 264.504  31
  -8   1  12 5450.10 275.741   4
   8  -1  11 1624.85 244.983  15
  -8   1  11 1074.31 219.278   4
  -8  -1 -11 1011.49 196.487  31
   8  -1  10 89.6482 236.691  15
  -8   1  10 177.523 218.771   4
  -8  -1 -10 178.181 182.311  31
  -8  -1  -9 9963.76 373.430  31
  -8   1   9 10646.3 388.400   4
   8  -1   9 11120.3 438.588  15
  -8  -1  -8 11430.1 396.608  31
  -8   1   8 11354.5 408.672   4
   8  -1   8 11583.9 465.297  15
   8  -1   7 2843.88 323.012  15
  -8   1   7 2725.47 283.400   4
  -8  -1  -7 2669.18 245.513  31
   8  -1   6 1128.43 298.211  15
  -8   1   6 1792.07 279.384   4
  -8  -1  -6 1365.11 217.142  31
  -8   1   5 14291.9 456.822   4
  -8  -1  -5 11451.5 395.824  31
  -8   1   4 11141.4 428.417   4
  -8   1   3 4014.35 317.487   4
  -8   1   2 552.544 267.376   4
  -8  -1  -2 657.528 208.479  34
  -8  -1  -1 5398.50 296.841  34
  -8  -1  -1 5866.65 349.584   4
  -8   1   0 10966.6 425.805   4
  -8  -1   0 11240.1 429.830   4
  -8   1  -1 1913.98 282.251   4
  -8  -1   1 1671.70 281.545   4
  -8   1  -2 2527.99 296.020  34
  -8  -1   2 2429.82 294.726   4
  -8   1  -3 8374.76 387.952  34
  -8  -1   3 8732.79 389.231   4
  -8   1  -4 9507.26 407.222  34
  -8  -1   4 10705.1 409.256   4
  -8   1  -5 6952.62 359.853  34
  -8  -1   5 7813.78 366.970   4
   8   1   6 628.725 248.683  15
  -8  -1   6 709.965 253.543   4
  -8   1  -6 595.428 247.090  34
   8   1   7 5474.52 335.629  15
  -8   1  -7 5606.69 318.627  34
  -8  -1   7 5786.97 330.726   4
   8   1   8 10437.6 404.981  15
  -8   1  -8 10093.4 378.507  34
  -8  -1   8 10803.9 397.467   4
  -8   1  -9 6437.22 310.660  34
  -8  -1   9 6850.66 332.001   4
   8   1   9 6656.98 333.426  15
   8   1  10 431.379 208.176  15
  -8  -1  10 762.762 225.512   4
  -8   1 -10 679.781 205.925  34
  -8   1 -11 3413.76 235.580  34
  -8  -1  11 3887.55 262.635   4
   8   1  12 3948.54 235.270  15
  -8  -1  12 5048.87 259.876   4
  -8  -1  13 2798.55 211.656   4
  -8  -1  14 963.520 167.007   4
  -8   1 -15 6783.61 231.710  31
  -8  -1  15 6634.72 231.065   4
  -8   1 -16 2287.95 144.918  31
  -8  -1  16 2539.88 148.083   4
  -8   1 -17 928.896 90.4196  31
  -8  -1  17 946.858 95.1271   4
  -8   1 -18 649.120 56.5490  31
   8  -2  17 1181.71 72.2266  33
   8  -2  16 115.118 79.0464  33
  -8  -2 -16 30.1318 76.3459  31
  -8   2  15 660.857 97.2899   4
  -8  -2 -15 626.231 110.547  31
  -8   2  14 2851.81 157.306   4
  -8  -2 -14 3398.75 166.708  31
  -8   2  13 90.0540 125.598   4
  -8  -2 -13 183.299 124.955  31
  -8   2  12 3453.44 200.791   4
  -8  -2 -12 3744.08 201.549  31
  -8   2  11 866.429 178.873   4
  -8  -2 -11 1050.43 165.198  31
  -8   2  10 436.347 178.666   4
  -8  -2 -10 594.268 162.457  31
  -8   2   9 864.560 199.011   4
  -8  -2  -9 1233.75 176.253  31
  -8   2   8 4256.25 261.805   4
  -8  -2  -8 3994.03 232.625  31
  -8   2   7 6656.98 305.164   4
   8  -2   7 6997.17 380.568  15
  -8   2   6 2661.51 250.415   4
   8  -2   6 2890.58 304.644  15
   8  -2   5 7897.12 407.583  15
  -8   2   5 7840.20 333.867   4
   8  -2   4 1598.11 298.201  15
  -8   2   4 1591.45 246.352   4
   8  -2   3 10175.7 451.699  15
  -8   2   3 9896.77 374.498   4
   8  -2   2 12735.1 495.729  15
  -8   2   2 12732.2 416.839   4
   8  -2   1 5172.47 358.678  15
  -8   2   1 4815.20 299.605   4
   8  -2   0 1524.41 283.414  15
  -8  -2   1 5623.67 309.092   4
  -8  -2   2 13403.0 422.836   4
  -8  -2   3 7171.81 328.030   4
  -8  -2   4 3342.29 266.121   4
   8   2   5 6832.51 327.831  15
  -8  -2   5 7297.52 320.251   4
   8   2   6 4000.22 274.026  15
   8  -2  -6 3450.67 235.727  25
  -8  -2   6 3654.03 263.467   4
   8   2   7 4084.94 265.420  15
   8  -2  -7 3491.90 225.862  25
  -8  -2   7 4050.51 262.801   4
   8  -2  -8 2922.01 203.959  25
   8   2   8 2904.00 233.410  15
   8  -2  -9 2151.16 176.430  25
  -8   2  -9 2868.60 251.836  34
  -8  -2   9 2688.76 223.252   4
  -8  -2  10 962.195 182.678   4
  -8   2 -10 781.601 200.898  34
  -8   2 -11 946.852 191.894  34
  -8  -2  11 868.782 173.276   4
  -8   2 -12 1237.01 153.595  21
  -8  -2  12 1722.26 167.393   4
  -8   2 -13 828.611 126.852  21
  -8  -2  13 956.267 144.235   4
  -8   2 -14 2542.17 140.279  21
  -8  -2  14 3093.23 147.263   4
  -8   2 -15 948.382 113.356  31
  -8   2 -16 855.440 90.7878  31
  -8   2 -17 1790.34 79.4086  31
  -8  -3 -15 157.697 54.9206  31
   8  -3  14 5444.12 167.261  33
  -8  -3 -14 4067.84 143.132  31
   8  -3  13 2226.75 142.475  33
  -8  -3 -13 2802.57 136.421  31
   8  -3  12 1180.09 141.262  33
  -8  -3 -12 1316.31 127.763  31
   8  -3  11 1250.25 151.375  33
   8  -3  10 1918.16 119.473   7
   8  -3  10 1909.90 175.776  33
   8  -3   9 131.835 107.276   7
  -8   3   9 56.6086 120.987   4
   8  -3   8 5385.76 233.370   7
  -8   3   8 3869.38 192.566   4
   8  -3   7 4112.20 237.865   7
  -8   3   7 3957.05 197.018   4
   8  -3   7 4242.40 284.911  15
  -8   3   6 1323.87 164.203   4
   8  -3   6 2130.56 255.082  15
   8  -3   5 707.196 229.430  15
   8  -3   4 8580.08 376.430  15
   8  -3   3 6251.42 341.450  15
   8  -3   2 472.965 231.580  15
  -8   3   1 4757.36 304.239  34
   8  -3   1 5394.75 319.609  15
   8  -3   0 10565.6 409.493  15
  -8   3   0 12125.0 416.399  34
  -8   3  -1 8340.48 360.441  34
  -8   3  -2 298.774 234.238  34
   8   3   3 2999.21 219.437  15
  -8   3  -3 3206.75 280.364  34
   8   3   4 9081.73 315.464  15
   8  -3  -4 9746.53 344.417  25
   8  -3  -5 1178.36 189.701  25
  -8   3  -5 1667.91 241.534  34
   8  -3  -6 3983.58 233.813  25
  -8   3  -6 4661.84 280.186  34
   8  -3  -7 1512.19 194.906   7
   8  -3  -7 1523.32 179.118  25
  -8   3  -7 1901.20 228.351  34
   8  -3  -8 5412.98 247.200  25
  -8   3  -8 7051.12 291.301  34
   8  -3  -9 700.181 140.449  25
  -8   3  -9 642.938 185.988  34
  -8   3 -10 3164.53 212.097  34
  -8   3 -11 334.218 134.923  21
  -8   3 -12 982.018 125.483  21
  -8   3 -13 3897.66 158.181  21
  -8   3 -14 2365.53 114.909  21
  -8   3 -15 361.510 57.1746  21
  -8   3 -15 395.431 65.5258  31
   8  -4  12 709.477 65.3543  33
   8  -4  11 2439.18 117.207  30
  -8   4  10 5168.52 158.761  34
   8  -4   9 3272.37 112.885   7
  -8   4   9 3282.89 155.945  34
   8  -4   8 3400.05 139.470   7
  -8   4   8 2325.76 149.224  34
   8  -4   7 1997.47 143.657   7
  -8   4   7 1993.98 166.779  34
   8  -4   6 5556.41 219.299   7
  -8   4   6 3665.74 209.064  34
   8  -4   5 4734.13 234.176   7
  -8   4   5 4716.35 218.898  34
   8  -4   4 891.363 172.377   7
  -8   4   4 746.689 164.261  34
   8  -4   3 2200.12 210.413   7
  -8   4   3 2009.07 201.842  34
   8  -4   2 3433.07 241.891   7
  -8   4   2 2777.20 211.559  34
   8  -4   1 425.484 181.985   7
  -8   4   1 945.240 185.437  34
   8  -4   0 426.828 191.864   7
  -8   4   0 523.642 182.852  34
  -8   4  -1 125.212 172.251  34
   8  -4  -2 3229.50 214.660  25
  -8   4  -2 3538.44 227.136  34
   8  -4  -3 830.175 152.927  30
   8  -4  -3 1140.67 161.520  25
   8  -4  -3 985.330 192.320   7
  -8   4  -3 1258.29 192.729  34
   8  -4  -4 2970.46 223.604   7
   8  -4  -4 2652.25 196.800  25
  -8   4  -4 2461.03 201.760  34
   8  -4  -5 1909.38 189.601   7
   8  -4  -5 2233.74 181.635  25
  -8   4  -5 2109.19 191.047  34
   8  -4  -6 5827.30 235.828   7
   8  -4  -6 5558.63 238.804  25
   8  -4  -7 1499.64 146.447  25
  -8   4  -7 1533.25 166.084  34
  -8   4  -8 3755.81 187.661  34
  -8   4  -9 3251.33 169.453  21
  -8   4 -10 6664.75 205.437  21
  -8   4 -11 3021.10 135.172  21
  -8   4 -12 287.907 68.4245  21
  -8   4 -13 2530.01 86.8401  21
   8  -5   8 2374.50 98.3613  30
   8  -5   7 176.466 75.0062  30
   8  -5   6 1259.08 108.794  30
   8  -5   5 5158.65 183.827  30
   8  -5   5 4579.98 152.242   7
   8  -5   4 1875.30 138.084  30
   8  -5   4 1799.27 119.653   7
   8  -5   3 801.816 108.042   7
   8  -5   2 581.560 118.201  30
   8  -5   2 520.370 109.765   7
   8  -5   1 1941.56 146.658  30
   8  -5   1 1933.56 143.916   7
   8  -5   0 196.224 106.513  30
   8  -5   0 197.447 110.901   7
  -8   5   0 191.202 73.9951  34
   8  -5  -1 724.221 111.703  30
  -8   5  -1 485.391 80.9520  34
   8  -5  -2 780.766 107.215  30
   8  -5  -2 946.840 121.527   7
  -8   5  -2 692.315 85.4844  34
   8  -5  -3 1364.94 120.660   7
   8  -5  -4 3489.35 152.772   7
   8  -5  -5 2700.35 121.342   7
  -8   5  -5 1819.52 108.050  21
  -8   5  -6 1198.37 87.8104  21
  -8   5  -7 294.000 60.2860  21
   9   0   0 394.619 209.158  15
   9   0   1 7639.55 330.133  15
   9   0   2 41177.5 817.311  15
   9   0   3 8379.18 325.934  15
  -9   0   3 6316.88 247.864  34
   9   0   4 2659.19 231.279  15
  -9   0   4 1922.17 172.251  34
  -9   0   5 2390.65 178.081  34
   9   0   5 3232.71 233.414  15
  -9   0   6 18237.1 413.035   4
   9   0   6 17874.8 452.710  15
  -9   0   7 2070.54 174.309   4
   9   0   7 2383.46 200.073  15
  -9   0   8 1388.13 150.294   4
   9   0   8 1829.98 171.121  15
  -9   0   9 55.5374 125.609   4
  -9   0  10-21.2469 110.320   4
  -9   0  11 401.469 92.1070   4
  -9   0  12 3026.99 109.138   4
  -9   1   9 7829.42 219.184   4
  -9   1   8 8111.10 235.992   4
   9  -1   8 8326.75 277.732  15
   9  -1   7 13236.0 370.015  15
   9  -1   6 1423.97 193.628  15
  -9   1   5 4451.83 221.128  34
  -9   1   4 17689.7 416.960  34
  -9   1   3 15712.0 391.938  34
  -9   1   2 373.779 165.509  34
   9  -1   1 2833.69 241.798  15
  -9   1   1 3007.93 211.731  34
   9  -1   0 29702.2 661.691  15
   9   1   0 31392.6 655.015  15
  -9   1   0 29796.2 597.543  34
   9  -1  -1 6636.63 306.004  15
   9   1   1 6545.93 292.260  15
   9   1   2 578.106 185.314  15
   9  -1  -2 892.496 201.475  15
  -9   1  -2 199.504 155.253  34
   9   1   3 10732.4 357.418  15
   9  -1  -3 11894.2 379.564  15
   9   1   4 14814.1 405.716  15
   9  -1  -4 14836.0 420.633  15
   9  -1  -5 3385.95 230.053  15
  -9   1  -5 3699.00 190.676  34
   9  -1  -6 2530.37 191.009  15
  -9   1  -6 2178.09 159.712  34
   9   1   6 2341.48 187.487  15
   9  -1  -7 8168.60 269.339  15
  -9   1  -7 8814.56 241.088  34
  -9  -1   8 5862.18 206.073   4
   9   1   8 5507.14 199.956  15
  -9  -1   9 5247.42 184.888   4
  -9  -1  10 476.071 93.6521   4
  -9   2  10 4547.52 139.236  34
  -9   2   9 14764.2 303.776  34
  -9   2   8 1074.77 120.919  34
   9  -2   7 7713.14 196.454   7
  -9   2   7 7562.86 232.418  34
   9  -2   6 8761.31 245.039   7
   9  -2   5 13693.6 372.955  15
   9  -2   4 1328.77 174.954  15
   9  -2   3 385.091 169.432  15
   9  -2   2 975.091 175.579  15
   9   2  -1 6758.91 257.002  15
   9  -2   1 7334.39 283.764  15
   9  -2   0 287.110 166.013  15
   9   2   0 380.689 147.448  15
   9   2   1 4740.74 216.175  15
   9  -2  -1 4076.79 229.636  15
   9   2   2 1436.92 151.083  15
   9   2   3 812.969 136.385  15
   9   2   4 522.476 127.064  15
  -9   2  -4 681.869 144.044  34
  -9   2  -5 12098.9 293.437  34
   9   2   5 8493.21 241.862  15
   9  -2  -6 8290.30 242.813   7
  -9   2  -6 9011.21 248.741  34
  -9   2  -7 9051.17 245.272  34
  -9   2  -8 599.908 80.0355  21
  -9   3   7 3392.85 116.739  34
  -9   3   6 2574.87 119.738  34
   9  -3   5 5995.67 158.299   7
  -9   3   5 4265.09 161.991  34
   9  -3   4 4396.64 159.946   7
  -9   3   4 4642.24 174.737  34
   9  -3   3 2439.15 140.155   7
  -9   3   3 2634.90 151.233  34
   9  -3   2 635.165 115.532   7
  -9   3   2 641.391 118.562  34
   9  -3   1 2152.67 151.295   7
  -9   3   1 1183.05 137.434  34
   9  -3   0 16387.9 393.713   7
  -9   3   0 17026.9 359.422  34
  -9   3  -1 905.972 130.924  34
   9  -3  -2 934.027 122.016   7
  -9   3  -2 430.224 117.717  34
   9  -3  -3 4365.83 176.028   7
  -9   3  -3 4425.26 171.546  34
   9  -3  -4 6502.22 195.103   7
  -9   3  -4 5955.37 189.450  34
   9  -3  -5 5009.89 155.013   7
  -9   3  -5 6014.22 180.910  34
  -9   3  -6 2760.42 115.355  21
  -9   3  -7 3297.93 109.090  21
   0   0   0    0.00    0.00   0
TITL ij1022_auto in P2(1)2(1)2(1)
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 1.54184   7.610600   7.802373  25.469855  90.0000  90.0000  90.0000
ZERR    4.00   0.000170   0.000131   0.000480   0.0000   0.0000   0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM  x+1/2,-y+1/2,-z
SFAC C H N O Co Br
UNIT 48.00 56.00 8.00 8.00 4.00 8.00
REM  CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              45869
_shelx_res_file
;
TITL ij1022_auto_a.res in P2(1)2(1)2(1)
    ij1022.res
    created by SHELXL-2016/6 at 10:05:31 on 26-Jun-2023
REM Old TITL ij1022_auto in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1)
REM R1 0.064, Rweak 0.026, Alpha 0.005, Orientation as input
REM Flack x = -0.010 ( 0.006 ) from Parsons' quotients
REM Formula found by SHELXT: C11 N O18 Co Br2
CELL 1.54184 7.6106 7.8024 25.4699 90 90 90
ZERR 4 0.0002 0.0002 0.0005 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Br Co N O
UNIT 48 56 8 4 8 8
L.S. 10
PLAN  5
TEMP -173
fmap 2
acta
BOND $H
HTAB
EQIV $1 -x+1, y-1/2, -z+1/2
HTAB C2 Br1_$1
HTAB C2 Br2_$1
EQIV $2 x-1, y, z
HTAB C5 Br1_$2
HTAB C6 Br1
EQIV $3 x+1/2, -y+3/2, -z+1
HTAB C14 Br2_$3
EQIV $4 x+1/2, -y+1/2, -z+1
HTAB C14 O1_$4
HTAB C15 O11_$4
EQIV $5 x-1/2, -y+1/2, -z+1
HTAB C16 O11_$5
OMIT -3 4 28
REM <olex2.extras>
REM <HklSrc "%.\\ij1022.hkl">
REM </olex2.extras>
WGHT    0.048200    3.079200
FVAR       4.26083
CO1   4    0.422092    0.364496    0.400638    11.00000    0.03255    0.03383 =
         0.02412   -0.00121    0.00025   -0.00228
BR1   3    0.735687    0.367300    0.398463    11.00000    0.03201    0.03552 =
         0.03008    0.00127   -0.00147   -0.00095
BR2   3    0.293979    0.595326    0.351883    11.00000    0.03817    0.04370 =
         0.03831    0.00662   -0.00107    0.00483
O1    6    0.340364    0.140112    0.374615    11.00000    0.04629    0.03465 =
         0.02419   -0.00197   -0.00321   -0.00709
N1    5    0.273916    0.123649    0.326034    11.00000    0.03556    0.03445 =
         0.02603   -0.00172    0.00165   -0.00822
C1    1    0.374937    0.053745    0.287819    11.00000    0.03523    0.03315 =
         0.03269    0.00212    0.00409   -0.00181
C2    1    0.300784    0.034259    0.238898    11.00000    0.04539    0.03896 =
         0.02955   -0.00237    0.00188   -0.00404
AFIX  43
H2    2    0.369838   -0.011608    0.211185    11.00000   -1.20000
AFIX   0
C3    1    0.128294    0.079765    0.229072    11.00000    0.04550    0.04192 =
         0.03291   -0.00319   -0.00483   -0.00581
AFIX  43
H3    2    0.078032    0.062728    0.195331    11.00000   -1.20000
AFIX   0
C4    1    0.030599    0.150452    0.269278    11.00000    0.03729    0.04174 =
         0.04389   -0.00075   -0.00281    0.00022
AFIX  43
H4    2   -0.087882    0.183703    0.263439    11.00000   -1.20000
AFIX   0
C5    1    0.106015    0.172269    0.317715    11.00000    0.03709    0.03626 =
         0.03908   -0.00952    0.00684   -0.00049
AFIX  43
H5    2    0.039908    0.221735    0.345488    11.00000   -1.20000
AFIX   0
C6    1    0.557262    0.001843    0.302155    11.00000    0.03997    0.04199 =
         0.03946   -0.00322   -0.00182    0.00243
AFIX 137
H6A   2    0.612177    0.092720    0.323040    11.00000   -1.50000
H6B   2    0.625929   -0.017063    0.270125    11.00000   -1.50000
H6C   2    0.553525   -0.104245    0.322723    11.00000   -1.50000
AFIX   0
O11   6    0.320776    0.339915    0.470738    11.00000    0.04300    0.03305 =
         0.02734   -0.00400    0.00151   -0.00396
N11   5    0.341494    0.456425    0.508678    11.00000    0.06400    0.03001 =
         0.02779    0.00044    0.00971   -0.00448
C11   1    0.209210    0.548417    0.526636    11.00000    0.04778    0.03750 =
         0.03893    0.00496    0.00071   -0.00217
C12   1    0.242850    0.659848    0.568324    11.00000    0.06509    0.03208 =
         0.03522   -0.00177    0.00143   -0.00177
AFIX  43
H12   2    0.148608    0.726718    0.581688    11.00000   -1.20000
AFIX   0
C13   1    0.399659    0.676775    0.590106    11.00000    0.05608    0.04000 =
         0.05300   -0.00255    0.00820    0.00033
AFIX  43
H13   2    0.417117    0.755090    0.618185    11.00000   -1.20000
AFIX   0
C14   1    0.540658    0.577099    0.571127    11.00000    0.04902    0.04700 =
         0.04212    0.00295   -0.00598   -0.00426
AFIX  43
H14   2    0.653938    0.586838    0.586508    11.00000   -1.20000
AFIX   0
C15   1    0.513261    0.468645    0.531227    11.00000    0.04508    0.04007 =
         0.03676    0.00192    0.00679    0.00972
AFIX  43
H15   2    0.606829    0.400540    0.518027    11.00000   -1.20000
AFIX   0
C16   1    0.041605    0.522241    0.500592    11.00000    0.04355    0.04974 =
         0.04542    0.00741   -0.00424   -0.01230
AFIX 137
H16A  2    0.052604    0.552188    0.463370    11.00000   -1.50000
H16B  2   -0.047766    0.595112    0.516994    11.00000   -1.50000
H16C  2    0.006869    0.401760    0.503838    11.00000   -1.50000
AFIX   0
HKLF 4
REM  ij1022_auto_a.res in P2(1)2(1)2(1)
REM R1 =  0.0358 for    3183 Fo > 4sig(Fo)  and  0.0363 for all    3235 data
REM    174 parameters refined using      0 restraints
END
WGHT      0.0482      3.0792
REM Instructions for potential hydrogen bonds
HTAB C2 Br1_$1
HTAB C2 Br2_$1
HTAB C5 Br1_$2
HTAB C6 Br1
HTAB C14 Br2_$3
HTAB C14 O1_$4
HTAB C15 O11_$4
HTAB C16 O11_$5
REM Highest difference peak  0.648,  deepest hole -0.470,  1-sigma level  0.102
Q1    1   0.3006  0.5915  0.3902  11.00000  0.05    0.65
Q2    1   0.0199  0.6063  0.5348  11.00000  0.05    0.64
Q3    1   0.7328  0.3629  0.4405  11.00000  0.05    0.64
Q4    1   0.2434  0.4560  0.4994  11.00000  0.05    0.60
Q5    1   0.1133  0.6903  0.5682  11.00000  0.05    0.58
;
_shelx_res_checksum              16190
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Co Co1 0.42209(13) 0.36450(12) 0.40064(4) 0.0302(2) Uani d 1 . .
Br Br1 0.73569(8) 0.36730(8) 0.39846(2) 0.03254(16) Uani d 1 . .
Br Br2 0.29398(9) 0.59533(9) 0.35188(3) 0.04006(18) Uani d 1 . .
O O1 0.3404(6) 0.1401(6) 0.37462(16) 0.0350(9) Uani d 1 . .
N N1 0.2739(7) 0.1236(7) 0.32603(18) 0.0320(10) Uani d 1 . .
C C1 0.3749(9) 0.0537(8) 0.2878(3) 0.0337(13) Uani d 1 . .
C C2 0.3008(10) 0.0343(9) 0.2389(3) 0.0380(14) Uani d 1 . .
H H2 0.369838 -0.011608 0.211185 0.046 Uiso calc 1 . .
C C3 0.1283(10) 0.0798(10) 0.2291(3) 0.0401(15) Uani d 1 . .
H H3 0.078032 0.062728 0.195331 0.048 Uiso calc 1 . .
C C4 0.0306(10) 0.1505(10) 0.2693(3) 0.0410(15) Uani d 1 . .
H H4 -0.087882 0.183703 0.263439 0.049 Uiso calc 1 . .
C C5 0.1060(9) 0.1723(9) 0.3177(3) 0.0375(14) Uani d 1 . .
H H5 0.039908 0.221735 0.345488 0.045 Uiso calc 1 . .
C C6 0.5573(10) 0.0018(9) 0.3022(3) 0.0405(15) Uani d 1 . .
H H6A 0.612177 0.092720 0.323040 0.061 Uiso calc 1 . .
H H6B 0.625929 -0.017063 0.270125 0.061 Uiso calc 1 . .
H H6C 0.553525 -0.104245 0.322723 0.061 Uiso calc 1 . .
O O11 0.3208(6) 0.3399(6) 0.47074(16) 0.0345(9) Uani d 1 . .
N N11 0.3415(9) 0.4564(7) 0.5087(2) 0.0406(14) Uani d 1 . .
C C11 0.2092(11) 0.5484(9) 0.5266(3) 0.0414(15) Uani d 1 . .
C C12 0.2428(12) 0.6598(8) 0.5683(3) 0.0441(17) Uani d 1 . .
H H12 0.148608 0.726718 0.581688 0.053 Uiso calc 1 . .
C C13 0.3997(12) 0.6768(10) 0.5901(3) 0.0497(18) Uani d 1 . .
H H13 0.417117 0.755090 0.618185 0.060 Uiso calc 1 . .
C C14 0.5407(11) 0.5771(10) 0.5711(3) 0.0460(17) Uani d 1 . .
H H14 0.653938 0.586838 0.586508 0.055 Uiso calc 1 . .
C C15 0.5133(10) 0.4686(10) 0.5312(3) 0.0406(15) Uani d 1 . .
H H15 0.606829 0.400540 0.518027 0.049 Uiso calc 1 . .
C C16 0.0416(10) 0.5222(10) 0.5006(3) 0.0462(17) Uani d 1 . .
H H16A 0.052604 0.552188 0.463370 0.069 Uiso calc 1 . .
H H16B -0.047766 0.595112 0.516994 0.069 Uiso calc 1 . .
H H16C 0.006869 0.401760 0.503838 0.069 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
Co1 0.0325(5) 0.0338(5) 0.0241(4) -0.0023(4) 0.0002(4) -0.0012(4)
Br1 0.0320(3) 0.0355(3) 0.0301(3) -0.0009(2) -0.0015(2) 0.0013(2)
Br2 0.0382(3) 0.0437(4) 0.0383(3) 0.0048(3) -0.0011(3) 0.0066(3)
O1 0.046(2) 0.035(2) 0.0242(19) -0.007(2) -0.0032(17) -0.0020(17)
N1 0.036(2) 0.034(2) 0.026(2) -0.008(2) 0.0017(19) -0.0017(19)
C1 0.035(3) 0.033(3) 0.033(3) -0.002(2) 0.004(2) 0.002(2)
C2 0.045(4) 0.039(3) 0.030(3) -0.004(3) 0.002(3) -0.002(2)
C3 0.046(4) 0.042(4) 0.033(3) -0.006(3) -0.005(3) -0.003(3)
C4 0.037(3) 0.042(4) 0.044(4) 0.000(3) -0.003(3) -0.001(3)
C5 0.037(3) 0.036(3) 0.039(3) 0.000(3) 0.007(3) -0.010(3)
C6 0.040(4) 0.042(4) 0.039(4) 0.002(3) -0.002(3) -0.003(3)
O11 0.043(2) 0.033(2) 0.0273(19) -0.0040(19) 0.0015(18) -0.0040(17)
N11 0.064(4) 0.030(3) 0.028(2) -0.004(3) 0.010(3) 0.000(2)
C11 0.048(4) 0.037(3) 0.039(3) -0.002(3) 0.001(3) 0.005(3)
C12 0.065(5) 0.032(3) 0.035(3) -0.002(3) 0.001(3) -0.002(2)
C13 0.056(5) 0.040(4) 0.053(4) 0.000(3) 0.008(4) -0.003(3)
C14 0.049(4) 0.047(4) 0.042(4) -0.004(3) -0.006(3) 0.003(3)
C15 0.045(4) 0.040(3) 0.037(3) 0.010(3) 0.007(3) 0.002(3)
C16 0.044(4) 0.050(4) 0.045(4) -0.012(3) -0.004(3) 0.007(3)
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'
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 Co1 Br2 . . 112.83(4) y
O1 Co1 Br1 . . 108.39(15) y
O1 Co1 Br2 . . 111.40(14) y
O11 Co1 Br1 . . 114.62(14) y
O11 Co1 Br2 . . 112.76(15) y
O11 Co1 O1 . . 95.48(18) y
N1 O1 Co1 . . 120.9(4) ?
O1 N1 C1 . . 119.1(5) ?
O1 N1 C5 . . 118.3(5) ?
C5 N1 C1 . . 122.5(5) ?
N1 C1 C2 . . 117.5(6) ?
N1 C1 C6 . . 117.5(6) ?
C2 C1 C6 . . 125.0(6) ?
C1 C2 H2 . . 119.2 ?
C1 C2 C3 . . 121.7(7) ?
C3 C2 H2 . . 119.2 ?
C2 C3 H3 . . 120.7 ?
C4 C3 C2 . . 118.7(6) ?
C4 C3 H3 . . 120.7 ?
C3 C4 H4 . . 120.3 ?
C5 C4 C3 . . 119.4(7) ?
C5 C4 H4 . . 120.3 ?
N1 C5 C4 . . 120.2(6) ?
N1 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C1 C6 H6A . . 109.5 ?
C1 C6 H6B . . 109.5 ?
C1 C6 H6C . . 109.5 ?
H6A C6 H6B . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N11 O11 Co1 . . 123.2(4) ?
O11 N11 C15 . . 116.3(6) ?
C11 N11 O11 . . 122.1(7) ?
C11 N11 C15 . . 121.5(6) ?
N11 C11 C12 . . 117.6(7) ?
N11 C11 C16 . . 115.8(7) ?
C12 C11 C16 . . 126.6(8) ?
C11 C12 H12 . . 118.4 ?
C13 C12 C11 . . 123.1(8) ?
C13 C12 H12 . . 118.4 ?
C12 C13 H13 . . 120.4 ?
C12 C13 C14 . . 119.2(7) ?
C14 C13 H13 . . 120.4 ?
C13 C14 H14 . . 120.3 ?
C15 C14 C13 . . 119.3(8) ?
C15 C14 H14 . . 120.3 ?
N11 C15 H15 . . 120.4 ?
C14 C15 N11 . . 119.3(7) ?
C14 C15 H15 . . 120.4 ?
C11 C16 H16A . . 109.5 ?
C11 C16 H16B . . 109.5 ?
C11 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 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
Co1 Br1 . 2.3874(11) y
Co1 Br2 . 2.3951(11) y
Co1 O1 . 1.973(5) y
Co1 O11 . 1.954(4) y
O1 N1 . 1.343(6) ?
N1 C1 . 1.355(8) ?
N1 C5 . 1.350(9) ?
C1 C2 . 1.376(10) ?
C1 C6 . 1.491(10) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.383(10) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.380(10) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.371(10) ?
C5 H5 . 0.9500 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
O11 N11 . 1.336(7) ?
N11 C11 . 1.318(10) ?
N11 C15 . 1.431(10) ?
C11 C12 . 1.396(10) ?
C11 C16 . 1.452(11) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.323(12) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.411(12) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.339(11) ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C2 H2 Br1 3_645 0.95 3.06 3.744(7) 130.6
C2 H2 Br2 3_645 0.95 3.13 3.884(7) 137.1
C5 H5 Br1 1_455 0.95 2.91 3.806(7) 157.7
C6 H6A Br1 . 0.98 3.03 3.999(7) 171.5
C14 H14 Br2 4_566 0.95 3.12 3.754(8) 125.5
C14 H14 O1 4_556 0.95 2.48 3.160(9) 128.9
C15 H15 O11 4_556 0.95 2.50 3.358(8) 150.1
C16 H16C O11 4_456 0.98 2.45 3.368(9) 156.7

_cod_database_fobs_code 2023005