#------------------------------------------------------------------------------
#$Date: 2024-02-05 13:06:05 +0100 (Mon, 05 Feb 2024) $
#$Revision: 289686 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022984.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_2022984
loop_
_publ_author_name
'Näther, Christian'
'Jess, Inke'
_publ_section_title
;
 Synthesis, crystal structure and properties of
 poly[(μ-2-methyl-pyridine
 <i>N</i>-oxide-&#x3ba;<sup>2</sup><i>O</i>:<i>O</i>)bis-(&#x3bc;-thio-cyanato-&#x3ba;<sup>2</sup><i>N</i>:<i>S</i>)cobalt(II)].
;
_journal_coeditor_code           PK2699
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              67
_journal_page_last               71
_journal_paper_doi               10.1107/S2056989023010721
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Co (N C S)2 (C6 H7 N1 O)]'
_chemical_formula_moiety         'C8 H7 Co N3 O S2'
_chemical_formula_sum            'C8 H7 Co N3 O S2'
_chemical_formula_weight         284.22
_chemical_name_systematic
;Poly[(\m-2-methylpyridine
<i>N</i>-oxide-\k^2^<i>O</i>:<i>O</i>)bis(\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>)cobalt(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                 97.4258(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.67386(11)
_cell_length_b                   7.66462(9)
_cell_length_c                   18.8755(2)
_cell_measurement_reflns_used    12043
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.2750
_cell_measurement_theta_min      4.7160
_cell_volume                     1100.89(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.40a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.40a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.40a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015a)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_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  0.0227
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16436
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.143
_diffrn_reflns_theta_min         4.725
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.478
_refine_ls_extinction_coef       0.00044(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2016/6</i> (Sheldrick, 2015a)
;
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0149P)^2^+1.9175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                2337
_reflns_number_total             2355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2699sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022984.cif.'
_cod_database_code               2022984
_cod_database_fobs_code          2022984
_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 69.1100 26.3431  14
   0   0  -1 50.1624 26.3902  12
   0   0  -2 704216. 6364.33  12
   0   0   2 704611. 6343.11  14
   0   0  -3 38.5361 77.3184  12
   0   0   3 149.515 75.8305  14
   0   0   4 4935.00 126.477  60
   0   0   4 4633.44 211.924  14
   0   0   5 87.0894 63.1951  60
   0   0  -5 120.897 131.503  12
   0   0   6 247713. 2360.24  60
   0   0  -6 246541. 2690.21  12
   0   0   7 242.606 180.904  54
   0   0  -7 85.3675 181.273  13
   0   0  -7 60.2980 148.647  12
   0   0   8 5839.34 367.693  54
   0   0  -8 8490.37 426.167  13
   0   0   9 104.899 231.864  54
   0   0  -9 86.1810 221.087  13
   0   0  10 257760. 3207.00  54
   0   0 -10 271735. 3284.53  13
   0   0  11 426.732 166.154  74
   0   0 -11 327.634 136.271  75
   0   0  11 190.504 273.351  54
   0   0 -11 214.378 142.475  69
   0   0 -11 244.543 134.923  65
   0   0  11 250.158 168.964  64
   0   0  11 315.148 177.021  29
   0   0  11 182.156 144.731  22
   0   0 -11 446.977 293.790  13
   0   0  12 205106. 2088.27  29
   0   0 -12 208750. 2064.36  65
   0   0  12 197430. 2170.46  64
   0   0  12 201261. 2047.17   3
   0   0  12 198473. 2057.24  22
   0   0 -12 206034. 2067.51  75
   0   0  12 214012. 2124.52  74
   0   0  12 198599. 2027.57  71
   0   0 -12 208111. 2071.86  69
   0   0 -13 224.065 178.654  75
   0   0  13 326.024 190.013  22
   0   0  13 198.256 166.068  71
   0   0 -13 119.691 173.328  69
   0   0 -13 135.411 162.151  66
   0   0 -13 200.695 182.248  65
   0   0  13 80.9192 205.104  64
   0   0  13 183.482 219.530  29
   0   0  13 135.810 206.439  74
   0   0  13-41.0720 201.130   3
   0   0  14 41018.1 668.794  29
   0   0 -14 39703.7 643.551  66
   0   0  14 41483.0 722.599  64
   0   0 -14 39819.5 649.374  65
   0   0  14 39453.8 641.843   3
   0   0  14 38909.4 649.210  22
   0   0  14 38506.7 680.241  74
   0   0 -14 39834.6 656.241  75
   0   0 -14 39786.6 645.123  69
   0   0  15 167.299 246.503   3
   0   0 -15 55.7070 218.891  69
   0   0 -15 134.049 205.612  66
   0   0 -15 264.228 223.392  65
   0   0  15 21.8910 248.013  64
   0   0  15 135.357 215.077  22
   0   0  15 118.215 264.105  29
   0   0  15 248.542 250.698  74
   0   0 -15 62.2595 229.823  75
   0   0  16 8871.27 389.483  29
   0   0 -16 8494.90 355.163  65
   0   0  16 7846.93 399.551  64
   0   0  16 8491.97 224.052   5
   0   0  16 8050.62 365.268   3
   0   0  16 8788.21 353.926  22
   0   0 -16 8168.87 350.825  69
   0   0 -16 8151.15 362.058  75
   0   0  16 7110.85 388.557  74
   0   0 -17 110.414 243.955  69
   0   0 -17 178.849 254.040  65
   0   0  17-75.6571 274.994  64
   0   0  17 13.1205 267.493   3
   0   0  17-11.1306 161.050   5
   0   0  17 288.437 266.937  74
   0   0  17 370.715 292.314  29
   0   0 -17 8.49088 246.293  75
   0   0  18 26309.5 639.053  64
   0   0 -18 29204.6 593.409  65
   0   0 -18 28027.8 569.688  69
   0   0  18 27596.0 627.810  74
   0   0 -18 28555.9 593.833  75
   0   0  18 30660.9 594.289   3
   0   0  18 31103.1 406.961   5
   0   0  18 31817.8 621.252  29
   0   0  19-30.7265 160.081   5
   0   0  19 147.113 252.380   3
   0   0 -19 148.850 212.970  69
   0   0 -19 184.401 227.340  65
   0   0  19-62.0264 248.127  64
   0   0  19 116.551 259.040  74
   0   0  19 376.985 276.579  29
   0   0 -19 94.4650 242.847  75
   0   0  20 72217.5 753.987   5
   0   0 -20 72677.7 781.596  36
   0   0 -20 72966.2 780.058  34
   0   0  21 285.394 122.928   5
   0   0  21 95.4432 145.324  45
   0   0  22 40537.2 426.207   5
   0   0  22 39489.2 424.636  45
   0   0  23 2.83676 73.8399  45
   0  -1   0 47.9824 42.1849  15
   0  -1   0 59.4506 44.6730  57
   0  -1   1 210609. 1935.65   9
   0  -1  -1 204641. 1940.18  57
   0   1  -2 30443.0 343.454  58
   0  -1   2 31383.2 392.955  59
   0  -1   2 32982.5 455.535   9
   0   1   2 30952.9 464.585   8
   0  -1  -2 32334.0 428.771  53
   0   1  -2 32661.0 468.638  55
   0  -1   3 54279.2 653.732  59
   0   1  -3 55952.2 750.226  55
   0  -1  -3 55259.0 721.647  56
   0  -1   3 57415.1 741.063   9
   0   1   3 55054.5 754.958   8
   0   1  -3 56551.0 739.654  13
   0  -1  -4 62983.2 850.718  56
   0  -1   4 64887.0 867.366  54
   0   1  -4 61447.9 854.975  13
   0   1   4 61300.2 878.886  14
   0   1   4 59367.2 882.783   8
   0  -1  -5 199815. 2147.97  56
   0  -1   5 203324. 2180.56  54
   0   1   5 197944. 2200.81  14
   0  -1  -5 187226. 2176.90  12
   0   1  -5 192639. 2172.77  13
   0  -1   6 7483.62 328.472  54
   0  -1  -6 7071.99 333.056  12
   0   1   6 6929.15 328.832  14
   0   1  -6 6737.50 323.185  13
   0  -1   7 13877.4 475.198  54
   0  -1  -7 14033.4 494.973  12
   0   1   7 14102.1 485.626  14
   0   1  -7 13650.4 489.634  13
   0  -1   8 1727.78 254.331  54
   0   1   8 1795.26 265.228  14
   0   1  -8 1711.55 271.941  13
   0  -1  -8 1890.79 255.772  12
   0   1   9 1493.88 285.223  54
   0  -1   9 1623.84 286.191  54
   0  -1  -9 3044.09 297.741  12
   0   1  -9 2849.78 333.368  13
   0   1   9 1862.66 298.453  14
   0  -1  10 31445.5 883.227  54
   0   1  10 34371.3 898.186  54
   0  -1 -10 34751.6 858.271  12
   0   1 -10 31565.0 929.612  13
   0   1  10 34308.4 912.126  14
   0   1 -11 5856.35 228.611  75
   0   1  11 7569.44 285.648  74
   0  -1 -11 5444.31 229.712  75
   0  -1  11 6358.15 259.975  74
   0   1  11 6875.19 475.591  54
   0  -1  11 6280.53 259.812  73
   0   1  11 6438.17 233.677  71
   0   1 -11 5905.69 231.246  69
   0  -1 -11 5732.89 235.375  69
   0   1 -11 6551.43 228.961  67
   0  -1  11 7210.50 281.052  64
   0   1 -11 6312.95 229.614  65
   0  -1 -11 5799.94 218.864  65
   0   1  11 7217.84 308.478  64
   0  -1 -11 6133.15 237.184  66
   0   1  11 6275.21 245.404  23
   0   1  11 6411.84 231.313  22
   0   1  11 6814.38 293.942  29
   0  -1 -11 6251.85 429.208  12
   0   1 -11 6619.41 511.300  13
   0  -1 -11 5465.92 472.280  13
   0   1 -12 108.650 150.326  75
   0  -1 -12 111.089 164.318  75
   0   1  12 62.5587 171.041  22
   0   1  12 195.202 164.825  71
   0   1 -12 139.357 151.209  69
   0   1 -12 97.7846 157.742  67
   0  -1 -12 198.218 174.233  69
   0  -1 -12 241.260 150.014  65
   0  -1 -12 121.791 157.272  66
   0   1 -12 154.692 166.843  65
   0   1  12 168.885 212.765  64
   0  -1  12 230.365 193.079  64
   0   1  12 92.1426 178.424   3
   0  -1  12 51.9438 177.332   3
   0   1  12 189.191 206.145  74
   0  -1  12 117.100 183.701  74
   0  -1  12 236.776 170.626  73
   0   1  12 184.519 219.524  29
   0  -1  13 2999.97 249.389  74
   0  -1 -13 2230.22 226.489  75
   0   1 -13 2383.48 220.776  75
   0   1  13 2756.69 272.116  74
   0   1  13 3599.95 243.011  22
   0   1  13 2895.61 220.459  71
   0  -1 -13 2582.16 228.995  69
   0   1 -13 2532.21 222.870  69
   0   1 -13 2386.98 214.057  67
   0  -1 -13 2299.70 223.347  66
   0  -1 -13 2228.17 206.144  65
   0   1  13 2743.84 289.099  64
   0   1 -13 2464.72 228.765  65
   0  -1  13 3078.82 266.194  64
   0  -1  13 2902.55 231.500  73
   0  -1  13 2977.23 259.741  29
   0   1  13 3030.53 282.591  29
   0   1  13 3101.96 235.692   3
   0  -1  13 2954.96 243.135   3
   0   1 -14 426.696 196.721  75
   0  -1 -14 270.249 205.847  75
   0   1  14 581.846 222.877  22
   0   1  14 311.275 190.648  71
   0  -1 -14 261.929 214.827  69
   0   1 -14 360.073 192.619  69
   0   1 -14 315.975 181.762  67
   0  -1 -14 240.582 189.630  65
   0  -1 -14 268.877 204.660  66
   0   1 -14 334.069 201.139  65
   0   1  14 236.225 246.071  64
   0  -1  14 627.932 242.770  64
   0   1  14 543.714 269.917  29
   0  -1  14 408.033 252.452  29
   0  -1  14 436.125 231.922  74
   0   1  14 290.609 251.326  74
   0  -1  14 427.034 227.120   3
   0   1  14 312.277 230.199   3
   0  -1  15 40622.6 702.293  29
   0   1  15 43704.5 730.835  29
   0   1  15 41460.4 485.466   5
   0  -1  15 39425.7 481.386   5
   0  -1  15 39943.1 671.533   3
   0   1  15 41729.1 678.838   3
   0  -1  15 41417.3 755.342  64
   0   1 -15 42035.8 699.410  65
   0  -1 -15 41821.6 679.579  66
   0  -1 -15 41049.6 675.360  65
   0   1  15 42154.9 782.065  64
   0   1  15 41622.0 688.699  22
   0  -1 -15 40958.1 704.615  69
   0   1 -15 39706.9 673.555  69
   0   1 -15 40452.2 678.802  75
   0  -1  15 42158.7 711.164  74
   0  -1 -15 41099.5 703.533  75
   0   1  15 40792.3 754.184  74
   0   1  16 2059.84 323.699  29
   0  -1  16 2161.00 304.183  29
   0   1  16 1709.48 167.727   5
   0  -1  16 1776.22 164.475   5
   0  -1  16 2027.24 287.520   3
   0   1  16 1757.88 283.570   3
   0  -1  16 1652.86 300.089  64
   0   1 -16 2138.92 264.465  65
   0   1  16 1417.67 304.611  64
   0  -1 -16 1405.11 244.191  66
   0  -1 -16 1497.26 254.902  65
   0  -1  16 1804.30 296.290  21
   0   1  16 1475.41 263.045  22
   0   1  16 1747.94 288.506  21
   0   1 -16 1556.97 244.987  69
   0  -1 -16 1618.97 271.232  69
   0  -1 -16 1646.15 278.853  75
   0  -1  16 1913.87 275.401  74
   0   1 -16 1793.73 267.378  75
   0   1  16 1509.66 302.453  74
   0  -1  17 57009.2 884.648  29
   0   1  17 59406.0 893.723  29
   0  -1 -17 50929.6 827.566  66
   0  -1  17 62378.2 938.261  64
   0   1 -17 58988.9 880.948  65
   0   1  17 56216.7 935.635  64
   0   1  17 57873.7 643.244   5
   0   1  17 59100.1 859.665   3
   0  -1  17 59817.1 649.474   5
   0  -1  17 60005.3 869.787   3
   0  -1  17 59781.5 875.916  21
   0   1  17 58557.0 873.986  22
   0   1  17 58162.9 861.610  21
   0  -1  17 57839.1 891.110  74
   0   1  17 56479.5 923.931  74
   0   1 -17 59623.0 874.563  75
   0  -1 -17 59563.7 903.563  75
   0  -1 -17 56688.7 876.998  69
   0   1 -17 56987.1 845.556  69
   0  -1  18 249.616 263.956  74
   0   1  18 232.853 275.314  74
   0  -1  18 255.825 160.857   5
   0   1  18 170.876 159.538   5
   0  -1  18 158.468 257.006   3
   0   1  18 406.285 259.134   3
   0   1 -18 382.767 227.416  69
   0  -1 -18 410.223 234.031  69
   0   1 -18 327.487 253.126  65
   0  -1  18 394.838 271.353  64
   0   1  18 515.586 251.813  22
   0  -1  18 344.623 269.605  21
   0   1  18 296.661 270.341  21
   0   1 -18 395.249 237.138  75
   0  -1 -18 252.557 254.116  75
   0  -1  18 503.115 290.073  29
   0   1  18 352.203 292.340  29
   0  -1 -19 4771.11 301.440  69
   0   1 -19 5964.65 225.523  34
   0   1  19 4938.87 327.754  29
   0  -1  19 5217.16 327.517  29
   0   1 -19 5761.52 314.782  65
   0  -1  19 5056.23 327.721  64
   0   1  19 5404.51 310.898  21
   0   1  19 5629.75 312.224  22
   0  -1  19 5558.83 318.550  21
   0   1  19 5085.37 215.902  45
   0  -1  19 5779.23 217.191  45
   0   1 -19 5745.33 225.753  36
   0  -1 -19 5402.06 324.110  75
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   3   0   6 97428.0 1522.70  60
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   3   0   8 142337. 1488.81  72
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   3   0   8 140560. 1475.35  62
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   3   1 -10 58413.3 790.778  69
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   3   1  -9 34934.0 514.707  75
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   3  -1  -8 19472.2 639.489  58
   3   1  -8 19780.3 603.659  58
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  -8  -3   1 349.495 137.711  39
  -8  -3   1 469.454 142.547  44
  -8  -3   1 612.262 147.520  38
  -8  -3   0 353.250 136.376  39
  -8  -3   0 315.255 136.963  44
  -8  -3   0 394.085 142.068  38
  -8  -3  -1 745.503 134.484  41
  -8  -3  -1 741.837 132.508  39
  -8  -3  -1 839.527 141.321  44
  -8  -3  -2 14654.6 225.700  39
  -8  -3  -2 14617.7 234.015  41
  -8  -3  -2 14439.9 238.172  44
  -8  -3  -3 855.454 123.977  41
  -8  -3  -3 882.772 130.250  44
  -8  -3  -4 21405.4 274.808  41
  -8  -3  -5 289.864 102.383  41
  -8  -3  -6 184.545 89.7863  41
  -8  -3  -6 62.9509 99.4631  44
  -8  -3  -7 5788.41 113.569  41
  -8  -3  -7 5940.38 123.281  44
  -8  -3  -8 3017.77 74.8399  41
  -8  -3  -8 3243.44 84.5992  44
  -8  -4  11 10729.4 141.129  38
  -8  -4  10 2066.66 94.9092  38
  -8  -4  10 2081.49 89.5371  49
  -8  -4   9 14375.4 201.448  38
  -8  -4   8 2610.84 129.122  38
  -8  -4   7 12931.1 209.274  38
  -8  -4   6 2295.61 138.518  38
  -8  -4   5 8382.18 178.667  39
  -8  -4   4 537.964 126.976  39
  -8  -4   4 544.943 107.194  44
  -8  -4   4 673.672 134.684  38
  -8  -4   3 13615.9 220.898  39
  -8  -4   3 13908.7 225.815  38
  -8  -4   2 1947.12 132.470  39
  -8  -4   2 1865.88 142.530  38
  -8  -4   2 1738.25 122.626  44
  -8  -4   1 24452.4 310.520  38
  -8  -4   1 24328.7 299.603  44
  -8  -4   0 426.034 117.095  39
  -8  -4   0 390.856 112.188  44
  -8  -4   0 307.445 121.035  38
  -8  -4  -1 17217.3 237.600  39
  -8  -4  -1 17269.3 231.804  38
  -8  -4  -1 17129.9 233.773  44
  -8  -4  -2 3685.42 126.511  39
  -8  -4  -2 3559.84 122.414  44
  -8  -4  -3 2001.32 106.646  39
  -8  -4  -3 1962.66 107.060  44
  -8  -4  -4 8830.48 143.156  39
  -8  -4  -4 8744.21 150.729  44
  -8  -4  -5 1782.34 90.3923  44
  -8  -4  -6 70.5036 63.1727  44
  -8  -4  -7 5398.37 84.1853  44
  -8  -5   8 24332.7 249.097  38
  -8  -5   7 798.339 79.5246  38
  -8  -5   6 21549.9 245.060  38
  -8  -5   5 20654.2 237.769  39
  -8  -5   5 19802.4 241.264  38
  -8  -5   4 7255.79 134.716  39
  -8  -5   3 3547.11 108.469  39
  -8  -5   2 10579.1 161.615  38
  -8  -5   1 10469.1 162.377  38
  -8  -5   0 11581.8 163.157  39
  -8  -5   0 11419.4 159.536  38
  -8  -5  -1 17328.0 204.248  39
  -8  -5  -1 17063.2 196.529  38
  -8  -5  -2 44306.0 428.874  39
  -8  -5  -3 2614.29 69.7789  39
  -9   0  11 218.547 68.6532  38
  -9   0  10 33181.2 339.430  38
  -9   0   9 89.0628 92.0036  44
  -9   0   9 80.7699 86.8352  38
  -9   0   8 10805.7 173.199  44
  -9   0   7 57.9550 103.404  44
  -9   0   6 2692.00 120.971  44
  -9   0   6 2920.03 129.315   6
  -9   0   5 86.4511 109.355  44
  -9   0   5-1.89543 115.025   6
  -9   0   4 4746.01 137.778  44
  -9   0   4 4992.71 147.561   6
  -9   0   3 101.893 107.097  44
  -9   0   3-52.3229 117.070   6
  -9   0   2 11147.7 187.481  44
  -9   0   2 11961.9 198.103   6
  -9   0   1 141.383 102.054  44
  -9   0   1 7.08864 114.126   6
  -9   0   0 70253.5 689.145   6
  -9   0  -1 37.8622 105.728   6
  -9   0  -2 8992.44 162.241   6
  -9   0  -3 17.2193 94.2435   6
  -9   0  -4 6271.51 125.706   6
  -9   0  -5 23.2331 70.7724   6
  -9   0  -6 18736.2 201.961   6
  -9  -1  11 1829.78 78.8610  38
  -9  -1  10 6962.92 122.364  38
  -9  -1  10 7029.84 125.373  44
  -9  -1   9 432.838 90.8609  44
  -9  -1   9 426.237 88.5202  38
  -9  -1   8 9041.12 151.871  38
  -9  -1   8 9214.32 158.509  44
  -9  -1   7 1075.85 100.836  38
  -9   1   7 892.702 97.9018  44
  -9   1   6 30773.5 338.129  44
  -9   1   5 21910.9 267.781  44
  -9  -1   5 22115.1 280.555  44
  -9   1   5 23237.7 279.340   6
  -9  -1   5 22889.7 280.313   6
  -9  -1   4 13962.1 215.991  44
  -9   1   4 14276.7 212.084   6
  -9  -1   4 14700.6 215.635   6
  -9  -1   3 21035.1 270.181  44
  -9   1   3 21329.0 269.530   6
  -9  -1   3 21539.0 271.529   6
  -9  -1   2 6096.33 149.227  44
  -9  -1   2 6222.96 151.883   6
  -9  -1   1 2665.61 120.122  44
  -9   1   1 2763.60 122.856   6
  -9  -1   1 2645.35 124.512   6
  -9  -1   0 683.359 108.721   6
  -9  -1   0 751.603 107.433  44
  -9   1   0 888.912 108.139   6
  -9  -1  -1 495.171 98.2517  44
  -9   1  -1 576.276 102.002   6
  -9  -1  -1 509.678 102.267   6
  -9   1  -2 21975.5 258.643   6
  -9  -1  -2 22510.2 261.043   6
  -9  -1  -3 1496.75 92.8133   6
  -9   1  -3 1542.44 94.2393   6
  -9   1  -4 24897.8 269.603   6
  -9  -1  -4 25285.1 272.157   6
  -9   1  -5 7835.76 115.202   6
  -9  -1  -5 7804.68 117.595   6
  -9  -2  10 754.765 70.5494  38
  -9  -2   9 5692.62 109.008  38
  -9  -2   9 5633.88 106.048  44
  -9  -2   8 1570.15 88.7943  38
  -9  -2   8 1343.10 86.9785  44
  -9  -2   7 624.125 94.3936  38
  -9  -2   7 551.996 88.1936  44
  -9  -2   6 714.808 100.450  38
  -9  -2   6 838.381 95.3438  44
  -9  -2   5 827.535 99.4500  38
  -9  -2   5 882.277 104.030  44
  -9  -2   4 20410.4 254.242  44
  -9   2   3 6761.65 134.451   6
  -9  -2   3 6938.38 137.384   6
  -9  -2   3 7040.90 146.519  44
  -9   2   2 20028.6 239.488   6
  -9  -2   2 20351.1 242.149   6
  -9   2   1 11016.5 162.584   6
  -9  -2   1 10912.3 163.694   6
  -9  -2   0 1903.29 95.2924   6
  -9  -2   0 1941.78 108.287  44
  -9  -2  -1 8394.91 135.308   6
  -9  -2  -1 8565.91 148.729  44
  -9  -2  -2 10845.3 147.712   6
  -9  -2  -2 11238.7 161.865  44
  -9  -2  -3 3532.46 81.0703   6
  -9  -2  -3 3575.63 95.6118  44
  -9  -2  -4 347.904 58.6058  44
  -9  -3   8 900.563 64.2761  38
  -9  -3   7 2769.87 69.2387  44
  -9  -3   7 3208.67 87.0435  38
  -9  -3   6 225.709 63.4178  44
  -9  -3   6 141.459 75.8782  38
  -9  -3   5 25618.1 272.811  44
  -9  -3   5 25808.5 272.442  38
  -9  -3   4 366.708 74.2908  44
  -9  -3   4 278.360 76.2901  38
  -9  -3   3 58959.2 565.254  44
  -9  -3   2 939.915 84.3598  44
  -9  -3   1 25268.0 274.374  44
  -9  -3   0 5041.18 106.190  44
  -9  -3  -1 3856.88 91.5217  44
  -9  -3  -2 4474.98 86.7411  44
   0   0   0    0.00    0.00   0
TITL IJ1006d_100K in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184   7.673857   7.664622  18.875486  90.0000  97.4258  90.0000
ZERR    4.00   0.000105   0.000085   0.000241   0.0000   0.0012   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C N O S Co
UNIT 32.00 8.00 8.00 8.00 4.00
REM  CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              65235
_shelx_res_file
;
TITL ij1006_auto_a.res in P2(1)/c
    ij1006d_100k.res
    created by SHELXL-2016/6 at 09:23:38 on 07-Dec-2023
REM Old TITL ij1006_auto in P21/c #14
REM SHELXT solution in P2(1)/c
REM R1 0.155, Rweak 0.131, Alpha 0.093, Orientation as input
REM Formula found by SHELXT: C8 N2 O2 S2 Co
CELL 1.54184 7.673857 7.664622 18.875486 90 97.4258 90
ZERR 4 0.000105 0.000085 0.000241 0 0.0012 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Co N O S
UNIT 32 28 4 12 4 8
EQIV $1 -1+X,-1+Y,+Z
EQIV $2 -X,-Y,1-Z
RIGU 0.0001 0.001 N11 C11 C12 C13 C14 C15 C16
RIGU 0.0001 0.001 N11' C11' C12' C13' C14' C15' C16'
L.S. 10
PLAN  1
TEMP -173
HTAB C14 S1_$1
HTAB C14 S2_$2
HTAB C16 N1
CONF
LIST 6
BOND $H
HTAB
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\IJ1006d_100K.hkl">
REM </olex2.extras>
WGHT    0.014900    1.917500
EXTI    0.000438
FVAR       5.67594   0.84112
CO1   3    0.343083    0.657017    0.500336    11.00000    0.01039    0.01187 =
         0.02529    0.00080   -0.00148   -0.00181
N1    4    0.477641    0.832215    0.445338    11.00000    0.01756    0.01754 =
         0.02712   -0.00247    0.00213   -0.00460
C1    1    0.561650    0.946728    0.428465    11.00000    0.01334    0.01605 =
         0.02328   -0.00301   -0.00011    0.00190
S1    6    0.683420    1.109925    0.405184    11.00000    0.01945    0.01623 =
         0.03497   -0.00046    0.01015   -0.00404
N2    4    0.185824    0.503353    0.555019    11.00000    0.01410    0.01639 =
         0.02717    0.00349   -0.00291   -0.00394
C2    1    0.076118    0.413734    0.571229    11.00000    0.01482    0.01390 =
         0.02137    0.00201   -0.00409    0.00202
S2    6   -0.079680    0.284224    0.593603    11.00000    0.01367    0.01808 =
         0.02947    0.00830   -0.00201   -0.00294
SAME 0.02 0.04 O11 N11' > C16'
O11   5    0.425752    0.444226    0.441136    11.00000    0.01418    0.01934 =
         0.02860   -0.00750   -0.00783    0.00020
PART 1
N11   4    0.324480    0.363645    0.387329    21.00000    0.01432    0.01406 =
         0.02154   -0.00049   -0.00096    0.00030
C11   1    0.336857    0.404560    0.318084    21.00000    0.01739    0.01714 =
         0.02175   -0.00008   -0.00076   -0.00199
C12   1    0.226279    0.318859    0.264997    21.00000    0.01919    0.01941 =
         0.02473   -0.00209   -0.00254   -0.00165
AFIX  43
H12   2    0.230783    0.346504    0.216205    21.00000   -1.20000
AFIX   0
C13   1    0.109473    0.193221    0.282985    21.00000    0.01975    0.02037 =
         0.02850   -0.00097   -0.00223   -0.00219
AFIX  43
H13   2    0.034696    0.134137    0.246672    21.00000   -1.20000
AFIX   0
C14   1    0.102620    0.154501    0.354280    21.00000    0.01691    0.01622 =
         0.02869   -0.00108   -0.00183    0.00038
AFIX  43
H14   2    0.023386    0.068607    0.367329    21.00000   -1.20000
AFIX   0
C15   1    0.211554    0.241640    0.405742    21.00000    0.01415    0.01378 =
         0.02598    0.00034    0.00014    0.00092
AFIX  43
H15   2    0.207596    0.216017    0.454751    21.00000   -1.20000
AFIX   0
C16   1    0.467923    0.538913    0.303861    21.00000    0.02871    0.02948 =
         0.02833    0.00211   -0.00003   -0.01321
AFIX 137
H16A  2    0.440560    0.649386    0.326122    21.00000   -1.50000
H16B  2    0.463728    0.555500    0.252188    21.00000   -1.50000
H16C  2    0.585805    0.500344    0.323906    21.00000   -1.50000
AFIX   0
PART 2
N11'  4    0.361368    0.399655    0.379107   -21.00000    0.00725    0.00406 =
         0.02402    0.00285   -0.00140    0.00300
C11'  1    0.234237    0.283168    0.359195   -21.00000    0.01132    0.00915 =
         0.02656    0.00137   -0.00068   -0.00147
C12'  1    0.185569    0.264279    0.285056   -21.00000    0.01343    0.01268 =
         0.02645    0.00186   -0.00032   -0.00782
AFIX  43
H12'  2    0.095521    0.184123    0.267840   -21.00000   -1.20000
AFIX   0
C13'  1    0.267694    0.361482    0.236804   -21.00000    0.02040    0.02191 =
         0.03078    0.00557    0.00181   -0.01198
AFIX  43
H13'  2    0.233256    0.348303    0.186914   -21.00000   -1.20000
AFIX   0
C14'  1    0.400086    0.477813    0.261643   -21.00000    0.01784    0.01767 =
         0.02856    0.00762    0.00074   -0.00879
AFIX  43
H14'  2    0.457737    0.544852    0.229290   -21.00000   -1.20000
AFIX   0
C15'  1    0.445096    0.493500    0.332970   -21.00000    0.01603    0.01681 =
         0.02865    0.00704    0.00051   -0.00374
AFIX  43
H15'  2    0.536599    0.571321    0.350960   -21.00000   -1.20000
AFIX   0
C16'  1    0.157424    0.187037    0.415532   -21.00000    0.01409    0.01078 =
         0.02863    0.00263    0.00127   -0.00120
AFIX  33
H16D  2    0.066740    0.106925    0.393423   -21.00000   -1.50000
H16E  2    0.249770    0.120445    0.444436   -21.00000   -1.50000
H16F  2    0.104815    0.269982    0.446106   -21.00000   -1.50000
AFIX   0
HKLF 4
REM  ij1006_auto_a.res in P2(1)/c
REM R1 =  0.0287 for    2337 Fo > 4sig(Fo)  and  0.0290 for all    2355 data
REM    202 parameters refined using    108 restraints
END
WGHT      0.0149      1.9175
REM Instructions for potential hydrogen bonds
HTAB C14 S1_$1
HTAB C14 S2_$2
HTAB C16 N1
EQIV $4 -x+1, -y+1, -z+1
HTAB C16 N2_$4
EQIV $6 -x+1, y-1/2, -z+1/2
HTAB C14' S1_$6
HTAB C15' N2_$4
HTAB C16' S1_$1
HTAB C16' S2_$2
REM Highest difference peak  0.372,  deepest hole -0.478,  1-sigma level  0.058
Q1    1   0.7363  1.1072  0.4435  11.00000  0.05    0.37
;
_shelx_res_checksum              35393
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co Co1 0.34308(4) 0.65702(5) 0.50034(2) 0.01618(11) Uani d 1 . .
N N1 0.4776(3) 0.8322(3) 0.44534(11) 0.0208(4) Uani d 1 . .
C C1 0.5616(3) 0.9467(3) 0.42847(12) 0.0178(4) Uani d 1 . .
S S1 0.68342(7) 1.10993(7) 0.40518(3) 0.02297(14) Uani d 1 . .
N N2 0.1858(2) 0.5034(3) 0.55502(11) 0.0197(4) Uani d 1 . .
C C2 0.0761(3) 0.4137(3) 0.57123(12) 0.0173(4) Uani d 1 . .
S S2 -0.07968(7) 0.28422(7) 0.59360(3) 0.02083(14) Uani d 1 . .
O O11 0.4258(2) 0.4442(2) 0.44114(9) 0.0216(3) Uani d 1 . .
N N11 0.3245(4) 0.3636(4) 0.38733(13) 0.0169(5) Uani d 0.841(4) A 1
C C11 0.3369(3) 0.4046(4) 0.31808(14) 0.0191(5) Uani d 0.841(4) A 1
C C12 0.2263(4) 0.3189(4) 0.26500(18) 0.0216(6) Uani d 0.841(4) A 1
H H12 0.230783 0.346504 0.216205 0.026 Uiso calc 0.841(4) A 1
C C13 0.1095(4) 0.1932(4) 0.28298(16) 0.0233(6) Uani d 0.841(4) A 1
H H13 0.034696 0.134137 0.246672 0.028 Uiso calc 0.841(4) A 1
C C14 0.1026(4) 0.1545(4) 0.35428(15) 0.0210(5) Uani d 0.841(4) A 1
H H14 0.023386 0.068607 0.367329 0.025 Uiso calc 0.841(4) A 1
C C15 0.2116(4) 0.2416(4) 0.40574(16) 0.0182(5) Uani d 0.841(4) A 1
H H15 0.207596 0.216017 0.454751 0.022 Uiso calc 0.841(4) A 1
C C16 0.4679(4) 0.5389(4) 0.30386(18) 0.0292(7) Uani d 0.841(4) A 1
H H16A 0.440560 0.649386 0.326122 0.044 Uiso calc 0.841(4) A 1
H H16B 0.463728 0.555500 0.252188 0.044 Uiso calc 0.841(4) A 1
H H16C 0.585805 0.500344 0.323906 0.044 Uiso calc 0.841(4) A 1
N N11' 0.3614(17) 0.3997(17) 0.3791(6) 0.012(2) Uani d 0.159(4) A 2
C C11' 0.2342(16) 0.2832(16) 0.3592(6) 0.016(2) Uani d 0.159(4) A 2
C C12' 0.1856(19) 0.2643(19) 0.2851(7) 0.018(3) Uani d 0.159(4) A 2
H H12' 0.095521 0.184123 0.267840 0.021 Uiso calc 0.159(4) A 2
C C13' 0.2677(19) 0.361(2) 0.2368(8) 0.024(2) Uani d 0.159(4) A 2
H H13' 0.233256 0.348303 0.186914 0.029 Uiso calc 0.159(4) A 2
C C14' 0.4001(18) 0.4778(18) 0.2616(7) 0.022(2) Uani d 0.159(4) A 2
H H14' 0.457737 0.544852 0.229290 0.026 Uiso calc 0.159(4) A 2
C C15' 0.4451(18) 0.4935(19) 0.3330(7) 0.021(2) Uani d 0.159(4) A 2
H H15' 0.536599 0.571321 0.350960 0.025 Uiso calc 0.159(4) A 2
C C16' 0.157(2) 0.1870(19) 0.4155(8) 0.018(3) Uani d 0.159(4) A 2
H H16D 0.066740 0.106925 0.393423 0.027 Uiso calc 0.159(4) A 2
H H16E 0.249770 0.120445 0.444436 0.027 Uiso calc 0.159(4) A 2
H H16F 0.104815 0.269982 0.446106 0.027 Uiso calc 0.159(4) A 2
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 0.01039(17) 0.01187(18) 0.0253(2) -0.00181(13) -0.00148(13) 0.00080(14)
N1 0.0176(9) 0.0175(10) 0.0271(10) -0.0046(8) 0.0021(8) -0.0025(8)
C1 0.0133(10) 0.0160(11) 0.0233(11) 0.0019(9) -0.0001(8) -0.0030(9)
S1 0.0194(3) 0.0162(3) 0.0350(3) -0.0040(2) 0.0102(2) -0.0005(2)
N2 0.0141(9) 0.0164(9) 0.0272(10) -0.0039(7) -0.0029(7) 0.0035(8)
C2 0.0148(10) 0.0139(10) 0.0214(11) 0.0020(8) -0.0041(8) 0.0020(8)
S2 0.0137(2) 0.0181(3) 0.0295(3) -0.0029(2) -0.0020(2) 0.0083(2)
O11 0.0142(7) 0.0193(8) 0.0286(9) 0.0002(6) -0.0078(6) -0.0075(7)
N11 0.0143(11) 0.0141(11) 0.0215(8) 0.0003(8) -0.0010(6) -0.0005(6)
C11 0.0174(9) 0.0171(10) 0.0218(8) -0.0020(8) -0.0008(6) -0.0001(6)
C12 0.0192(10) 0.0194(11) 0.0247(9) -0.0016(9) -0.0025(8) -0.0021(8)
C13 0.0198(11) 0.0204(12) 0.0285(9) -0.0022(9) -0.0022(7) -0.0010(7)
C14 0.0169(10) 0.0162(11) 0.0287(9) 0.0004(8) -0.0018(6) -0.0011(7)
C15 0.0141(9) 0.0138(10) 0.0260(9) 0.0009(8) 0.0001(7) 0.0003(7)
C16 0.0287(12) 0.0295(13) 0.0283(15) -0.0132(11) 0.0000(11) 0.0021(11)
N11' 0.007(4) 0.004(4) 0.024(3) 0.003(3) -0.001(2) 0.003(2)
C11' 0.011(4) 0.009(4) 0.027(3) -0.001(3) -0.001(2) 0.001(2)
C12' 0.013(5) 0.013(5) 0.026(3) -0.008(4) 0.000(2) 0.002(2)
C13' 0.020(4) 0.022(5) 0.031(3) -0.012(3) 0.002(3) 0.006(3)
C14' 0.018(4) 0.018(5) 0.029(3) -0.009(3) 0.001(3) 0.008(3)
C15' 0.016(4) 0.017(5) 0.029(3) -0.004(4) 0.001(2) 0.007(3)
C16' 0.014(5) 0.011(5) 0.029(3) -0.001(4) 0.001(3) 0.003(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'
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'
S S 0.3331 0.5567 '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
N1 Co1 S1 . 3_676 89.21(6) ?
N1 Co1 N2 . . 173.32(8) ?
N1 Co1 S2 . 3_566 86.46(6) ?
N1 Co1 O11 . 3_666 93.52(7) ?
N1 Co1 O11 . . 91.85(7) ?
S1 Co1 S2 3_676 3_566 103.58(2) ?
N2 Co1 S1 . 3_676 86.86(6) ?
N2 Co1 S2 . 3_566 89.22(5) ?
N2 Co1 O11 . . 93.38(7) ?
N2 Co1 O11 . 3_666 91.99(7) ?
O11 Co1 S1 3_666 3_676 91.66(5) ?
O11 Co1 S1 . 3_676 164.49(5) ?
O11 Co1 S2 . 3_566 91.93(4) ?
O11 Co1 S2 3_666 3_566 164.76(5) ?
O11 Co1 O11 3_666 . 72.83(7) ?
C1 N1 Co1 . . 165.51(19) ?
N1 C1 S1 . . 179.3(2) ?
C1 S1 Co1 . 3_676 104.18(8) ?
C2 N2 Co1 . . 165.02(18) ?
N2 C2 S2 . . 179.3(2) ?
C2 S2 Co1 . 3_566 104.54(8) ?
Co1 O11 Co1 3_666 . 107.17(7) ?
N11 O11 Co1 . . 124.58(16) ?
N11 O11 Co1 . 3_666 126.14(16) ?
N11' O11 Co1 . . 126.2(7) ?
O11 N11 C11 . . 120.9(2) ?
O11 N11 C15 . . 116.8(2) ?
C15 N11 C11 . . 122.3(3) ?
N11 C11 C12 . . 118.1(3) ?
N11 C11 C16 . . 117.8(2) ?
C12 C11 C16 . . 124.1(3) ?
C11 C12 H12 . . 119.8 ?
C13 C12 C11 . . 120.3(3) ?
C13 C12 H12 . . 119.8 ?
C12 C13 H13 . . 120.2 ?
C14 C13 C12 . . 119.5(3) ?
C14 C13 H13 . . 120.2 ?
C13 C14 H14 . . 120.4 ?
C15 C14 C13 . . 119.2(3) ?
C15 C14 H14 . . 120.4 ?
N11 C15 C14 . . 120.5(3) ?
N11 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
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 ?
O11 N11' C11' . . 128.8(10) ?
O11 N11' C15' . . 107.0(9) ?
C11' N11' C15' . . 124.2(11) ?
N11' C11' C12' . . 115.9(11) ?
N11' C11' C16' . . 118.3(11) ?
C12' C11' C16' . . 125.8(11) ?
C11' C12' H12' . . 119.6 ?
C13' C12' C11' . . 120.8(13) ?
C13' C12' H12' . . 119.6 ?
C12' C13' H13' . . 120.1 ?
C14' C13' C12' . . 119.8(13) ?
C14' C13' H13' . . 120.1 ?
C13' C14' H14' . . 120.8 ?
C15' C14' C13' . . 118.4(12) ?
C15' C14' H14' . . 120.8 ?
N11' C15' H15' . . 119.6 ?
C14' C15' N11' . . 120.8(12) ?
C14' C15' H15' . . 119.6 ?
C11' C16' H16D . . 109.5 ?
C11' C16' H16E . . 109.5 ?
C11' C16' H16F . . 109.5 ?
H16D C16' H16E . . 109.5 ?
H16D C16' H16F . . 109.5 ?
H16E C16' H16F . . 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 N1 . 2.055(2) ?
Co1 S1 3_676 2.5507(7) ?
Co1 N2 . 2.057(2) ?
Co1 S2 3_566 2.5507(6) ?
Co1 O11 3_666 2.1126(16) ?
Co1 O11 . 2.1200(17) ?
N1 C1 . 1.158(3) ?
C1 S1 . 1.654(2) ?
N2 C2 . 1.158(3) ?
C2 S2 . 1.650(2) ?
O11 N11 . 1.346(3) ?
O11 N11' . 1.258(11) ?
N11 C11 . 1.359(4) ?
N11 C15 . 1.351(4) ?
C11 C12 . 1.391(4) ?
C11 C16 . 1.488(4) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.387(5) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.386(4) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.371(4) ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
N11' C11' . 1.340(13) ?
N11' C15' . 1.354(14) ?
C11' C12' . 1.408(14) ?
C11' C16' . 1.478(14) ?
C12' H12' . 0.9500 ?
C12' C13' . 1.389(14) ?
C13' H13' . 0.9500 ?
C13' C14' . 1.387(14) ?
C14' H14' . 0.9500 ?
C14' C15' . 1.351(15) ?
C15' H15' . 0.9500 ?
C16' H16D . 0.9800 ?
C16' H16E . 0.9800 ?
C16' H16F . 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
C14 H14 S1 1_445 0.95 2.81 3.491(3) 129.4
C14 H14 S2 3_556 0.95 2.82 3.514(3) 130.6
C16 H16A N1 . 0.98 2.63 3.484(4) 145.1
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
Co1 O11 N11 C11 . . . . 98.2(3) ?
Co1 O11 N11 C11 3_666 . . . -100.5(3) ?
Co1 O11 N11 C15 . . . . -81.8(3) ?
Co1 O11 N11 C15 3_666 . . . 79.5(3) ?
Co1 O11 N11' C11' 3_666 . . . 95.9(16) ?
Co1 O11 N11' C11' . . . . -93.1(16) ?
Co1 O11 N11' C15' 3_666 . . . -84.3(12) ?
Co1 O11 N11' C15' . . . . 86.8(12) ?
O11 N11 C11 C12 . . . . -178.8(3) ?
O11 N11 C11 C16 . . . . 1.0(4) ?
O11 N11 C15 C14 . . . . 179.4(2) ?
O11 N11' C11' C12' . . . . 178.2(13) ?
O11 N11' C11' C16' . . . . -2(2) ?
O11 N11' C15' C14' . . . . -177.9(13) ?
N11 C11 C12 C13 . . . . -1.1(4) ?
C11 N11 C15 C14 . . . . -0.6(5) ?
C11 C12 C13 C14 . . . . 0.5(4) ?
C12 C13 C14 C15 . . . . 0.1(4) ?
C13 C14 C15 N11 . . . . -0.1(4) ?
C15 N11 C11 C12 . . . . 1.2(5) ?
C15 N11 C11 C16 . . . . -179.0(3) ?
C16 C11 C12 C13 . . . . 179.0(3) ?
N11' C11' C12' C13' . . . . 0(2) ?
C11' N11' C15' C14' . . . . 2(3) ?
C11' C12' C13' C14' . . . . 0(2) ?
C12' C13' C14' C15' . . . . 0(2) ?
C13' C14' C15' N11' . . . . -1(2) ?
C15' N11' C11' C12' . . . . -2(2) ?
C15' N11' C11' C16' . . . . 178.5(16) ?
C16' C11' C12' C13' . . . . -179.7(15) ?