#------------------------------------------------------------------------------
#$Date: 2024-06-08 04:52:57 +0300 (Sat, 08 Jun 2024) $
#$Revision: 292269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023156.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_2023156
loop_
_publ_author_name
'N\"ather, Christian'
'Jess, Inke'
_publ_section_title
;
Syntheses and crystal structures of the five- and sixfold coordinated
complexes diisoselenocyanatotris(2-methylpyridine N-oxide)cobalt(II) and
diisoselenocyanatotetrakis(2-methylpyridine N-oxide)cobalt(II)
;
_journal_coeditor_code HB8098
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024005073
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Co (N C Se)2 (C6 H7 N1 O1)4]'
_chemical_formula_moiety 'C26 H28 Co N6 O4 Se2'
_chemical_formula_sum 'C26 H28 Co N6 O4 Se2'
_chemical_formula_weight 705.39
_chemical_name_systematic
;
Diisoselenocyanatotetrakis(2-methylpyridine N-oxide)cobalt(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_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 104.2170(10)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.38250(10)
_cell_length_b 39.9164(3)
_cell_length_c 15.99200(10)
_cell_measurement_reflns_used 27892
_cell_measurement_temperature 100.15
_cell_measurement_theta_max 79.0820
_cell_measurement_theta_min 3.0480
_cell_volume 5805.82(9)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.87a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.87a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.87a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.3-ac4 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.3-ac4 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.15
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.939
_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 0.0203
_diffrn_reflns_av_unetI/netI 0.0138
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_k_max 50
_diffrn_reflns_limit_k_min -49
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 41815
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 80.412
_diffrn_reflns_theta_min 2.214
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 7.856
_exptl_absorpt_correction_T_max 0.59636
_exptl_absorpt_correction_T_min 0.48904
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour pink
_exptl_crystal_density_diffrn 1.614
_exptl_crystal_description block
_exptl_crystal_F_000 2824
_exptl_crystal_size_max 0.16
_exptl_crystal_size_mid 0.14
_exptl_crystal_size_min 0.12
_refine_diff_density_max 1.760
_refine_diff_density_min -0.671
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.046
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 711
_refine_ls_number_reflns 11937
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.046
_refine_ls_R_factor_all 0.0402
_refine_ls_R_factor_gt 0.0379
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+6.3002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1068
_refine_ls_wR_factor_ref 0.1085
_reflns_number_gt 11197
_reflns_number_total 11937
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8098.cif
_cod_data_source_block 2
_cod_database_code 2023156
_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 32.4030 16.9955 9
0 0 -2 345906. 3377.45 9
0 0 -3 189.377 52.2682 9
0 0 -3 44.2618 53.8906 12
0 0 -4 3598.34 108.232 9
0 0 -4 3631.81 107.862 12
0 0 -5 93.6632 75.9932 12
0 0 -6 1942.95 109.840 12
0 0 -7 66.5673 103.176 12
0 0 7 35.1645 110.861 8
0 0 8 34192.8 489.776 8
0 0 -8 34480.7 485.369 12
0 0 -9 33.8735 124.314 12
0 0 9 50.3324 124.796 8
0 0 10 120851. 1397.71 8
0 0 -10 124260. 1389.33 12
0 0 -11-43.8776 144.824 12
0 0 11 45.5733 154.284 8
0 0 12 1027.57 176.795 8
0 0 13-86.1313 177.381 8
0 0 13-12.1046 130.979 21
0 0 14 277.030 134.418 21
0 0 15 79.6079 126.271 21
0 0 16 43092.3 497.262 21
0 0 17 96.2956 93.4299 21
0 0 -18 893.168 59.9885 4
0 0 -19 3.14693 45.4431 24
0 0 19-44.4987 36.9259 5
0 1 1 18887.5 202.528 8
0 1 -1 18825.9 208.782 9
0 1 -2 6.20859 36.7314 9
0 -1 -3 303360. 2949.59 13
0 1 -3 312521. 3006.69 9
0 1 -4 153.460 71.1496 9
0 1 -4 177.326 74.1101 12
0 -1 -5 7413.21 156.454 12
0 1 -5 7411.30 157.999 12
0 1 5 7291.59 157.359 8
0 1 -5 6880.42 165.709 9
0 -1 -6 17731.1 283.689 12
0 1 6 17387.1 287.145 8
0 1 -7 62255.9 739.497 12
0 -1 -7 63212.1 735.912 12
0 1 7 61248.7 741.998 8
0 1 -8 6806.29 198.305 12
0 -1 -8 6886.72 192.597 12
0 1 8 6551.11 195.170 8
0 -1 8 6714.30 210.265 8
0 1 -9 274.158 125.492 12
0 -1 9 277.594 140.078 8
0 1 9 268.394 132.442 8
0 -1 -9 329.447 124.172 12
0 1 -10 66740.1 835.965 12
0 -1 -10 66160.8 834.231 12
0 1 10 65447.1 844.460 8
0 -1 10 65984.5 849.498 8
0 -1 -11 18983.5 371.175 12
0 -1 11 19411.4 396.194 8
0 1 11 19148.9 387.758 8
0 -1 12 177.607 169.735 8
0 1 12 114.531 166.882 8
0 1 13 679.855 179.826 8
0 -1 13 809.763 187.884 8
0 1 13 818.439 132.601 21
0 -1 13 781.963 137.734 21
0 -1 -13 938.785 121.730 30
0 1 14 338.282 135.139 21
0 -1 14 354.568 132.150 21
0 -1 -14 207.032 114.483 30
0 -1 15 3796.09 152.036 21
0 1 15 3747.14 152.447 21
0 -1 -15 3680.83 135.812 30
0 -1 16 1637.31 126.983 21
0 1 16 1520.86 124.755 21
0 1 17 2277.58 107.677 21
0 -1 17 2326.11 105.881 21
0 1 -18 7276.26 122.169 24
0 1 -18 7129.63 113.352 4
0 -1 -18 7382.81 114.914 4
0 1 -19 2239.77 57.2908 24
0 -1 19 2401.04 52.5206 5
0 2 0 49.1476 12.1063 7
0 2 1 86.8080 22.1633 8
0 2 -1 66.9707 27.6323 9
0 2 2 6816.46 106.457 8
0 2 -2 6910.60 116.058 9
0 2 3 59590.4 628.581 8
0 2 -3 58032.6 641.780 9
0 -2 -4 267.706 24.7951 13
0 2 4 274.622 68.8679 8
0 2 -4 216.907 77.9275 9
0 2 -4 279.956 83.4124 12
0 2 -5 43775.4 522.324 12
0 2 -5 43066.0 528.514 9
0 2 5 43213.1 518.192 8
0 -2 -6 670.921 90.3397 12
0 2 6 601.290 94.1351 8
0 2 -6 631.369 96.8132 12
0 2 -6 566.626 92.3136 9
0 -2 -7 67268.8 772.390 12
0 2 -7 66255.1 778.300 12
0 2 -8 30555.4 445.211 12
0 -2 -8 29911.8 433.491 12
0 2 -9 8116.56 224.804 12
0 -2 -9 8574.37 226.514 12
0 -2 9 8297.19 232.817 8
0 2 9 7756.79 233.324 8
0 -2 -10 1179.53 149.902 12
0 2 -10 1143.05 151.479 12
0 2 10 1202.52 157.000 8
0 -2 10 1118.47 167.214 8
0 -2 -11 8829.00 257.263 12
0 2 11 8955.39 270.243 8
0 -2 11 9080.55 279.027 8
0 -2 -12 46888.1 673.817 12
0 -2 12 48676.3 710.436 8
0 2 12 47297.1 699.579 8
0 2 13 20067.9 418.874 8
0 -2 13 20337.7 427.077 8
0 -2 13 19851.3 305.487 21
0 2 13 20066.3 304.478 21
0 -2 -13 21031.7 289.680 30
0 2 14 767.400 134.521 21
0 -2 14 731.266 135.144 21
0 -2 -14 905.700 124.052 30
0 -2 15 12910.2 231.762 21
0 2 15 12642.2 228.286 21
0 -2 -15 12936.8 211.025 30
0 2 16 5798.79 153.857 21
0 -2 16 5910.17 156.295 21
0 2 17 8289.04 154.596 21
0 -2 17 8353.68 155.275 21
0 2 -18 471.479 71.1524 24
0 -2 -18 376.537 55.0769 4
0 -2 -19 521.307 45.7989 24
0 2 -19 451.045 47.8707 24
0 -2 19 483.600 38.6223 5
0 3 0 88.3272 21.7796 7
0 3 1 15677.8 181.275 8
0 3 2 3844.43 79.4218 8
0 3 -2 3931.62 91.2028 9
0 3 -3 112197. 1148.88 9
0 3 3 109486. 1128.39 8
0 3 -4 16022.1 240.721 12
0 3 -4 16240.1 250.156 9
0 3 4 15496.7 233.348 8
0 3 5 185851. 1865.45 8
0 3 -5 189170. 1883.89 9
0 3 -6 17564.2 286.579 12
0 -3 -6 17547.1 271.769 12
0 3 6 17159.5 276.804 8
0 3 -7 938.985 112.729 12
0 -3 -7 930.784 103.671 12
0 3 -7 896.457 113.394 9
0 3 7 931.176 115.621 8
0 -3 -8 10408.2 236.446 12
0 3 -8 10862.6 249.442 12
0 3 8 11130.4 245.483 8
0 -3 -9 838.213 131.303 12
0 3 -9 722.839 135.627 12
0 -3 9 765.985 151.995 8
0 3 9 823.807 144.149 8
0 -3 -10 22087.1 392.646 12
0 3 10 22290.5 404.720 8
0 -3 10 22284.1 414.136 8
0 -3 11 128.933 158.239 8
0 3 11 126.093 151.820 8
0 -3 -11 78.6423 143.600 12
0 -3 12 49649.2 716.227 8
0 3 12 48363.8 701.944 8
0 3 13 14357.6 357.552 8
0 -3 13 14640.0 363.234 8
0 -3 13 14614.7 252.924 21
0 3 13 14596.2 252.303 21
0 -3 -13 14953.5 237.877 30
0 3 14 363.519 130.056 21
0 -3 14 527.747 138.302 21
0 -3 -14 407.214 118.708 30
0 3 15 11260.4 215.358 21
0 -3 -15 10902.2 197.116 30
0 3 16 1102.12 117.294 21
0 -3 16 1263.13 118.503 21
0 -3 -16 1266.38 101.601 30
0 3 17 1053.37 96.9795 21
0 -3 17 1157.28 97.8899 21
0 3 -18 2598.47 83.3605 24
0 -3 -18 2644.97 72.8736 4
0 3 18 2476.79 80.3085 21
0 3 -19 20.1283 43.0951 24
0 -3 -19 45.1392 42.2716 24
0 -3 19-27.0370 36.3141 5
0 4 0 84237.8 849.729 7
0 4 -1 358459. 3516.79 7
0 4 1 359988. 3503.44 8
0 4 1 360323. 3506.23 14
0 4 2 42298.8 455.970 8
0 4 -2 42021.6 478.222 9
0 4 3 166241. 1669.22 8
0 4 -3 166533. 1695.32 9
0 4 4 6776.33 140.357 8
0 4 -4 6376.84 159.437 9
0 4 -5 593227. 5862.04 12
0 4 5 600229. 5849.13 8
0 4 -5 593951. 5878.00 9
0 4 -6 1012.97 112.124 12
0 4 -6 992.348 110.052 9
0 4 6 1014.99 108.416 8
0 -4 -7 3235.89 137.251 12
0 4 -7 3131.89 144.285 12
0 4 -7 2916.63 147.704 9
0 4 7 2891.21 147.985 8
0 4 -8 17446.0 316.732 12
0 -4 -8 18066.0 315.024 12
0 4 8 17152.5 319.228 8
0 4 9 52347.6 698.671 8
0 -4 -9 54456.8 689.839 12
0 -4 -10 3586.75 176.657 12
0 4 10 3573.17 189.011 8
0 -4 10 3737.36 200.987 8
0 -4 -11 23502.8 415.334 12
0 4 11 22711.4 428.927 8
0 -4 11 23519.3 440.547 8
0 -4 -12 334.271 143.142 12
0 4 12 300.233 156.227 8
0 -4 12 363.700 170.227 8
0 -4 13 5413.21 174.625 21
0 4 13 5375.11 171.492 21
0 4 13 5532.40 246.973 8
0 -4 13 5727.77 254.413 8
0 -4 -13 5330.43 150.647 30
0 -4 -14 56.5719 117.372 30
0 4 14 56.6581 131.020 21
0 -4 14 135.363 132.680 21
0 -4 -15 1918.86 125.988 30
0 4 15 2128.96 141.049 21
0 -4 15 2291.95 142.519 21
0 -4 -16 392.853 100.055 30
0 4 16 347.408 111.860 21
0 -4 16 302.848 115.649 21
0 4 17 457.562 91.2954 21
0 4 18 353.370 65.5466 21
0 4 -18 321.230 70.1763 24
0 4 -18 256.690 52.2997 4
0 -4 -18 303.342 53.7860 4
0 4 18 166.388 55.1314 5
0 -4 18 211.220 55.3280 5
0 4 -19 142.553 42.1071 24
0 -4 -19 131.496 43.5952 24
0 4 19 110.379 35.4158 5
0 -4 19 109.640 35.1582 5
0 5 0 30.8946 35.4519 7
0 5 1 23374.7 269.500 14
0 5 -1 23592.2 283.427 7
0 5 1 23551.3 268.353 8
0 5 2 28165.5 323.532 8
0 5 -2 27419.9 349.672 9
0 5 3 12048.1 181.692 8
0 5 -3 11675.9 214.014 9
0 5 4 13324.3 212.211 8
0 5 -4 13742.8 236.374 9
0 5 -5 38249.6 483.084 12
0 5 5 38305.7 475.248 8
0 5 -5 37615.2 502.310 9
0 5 -6 3405.15 142.851 12
0 -5 -6 3159.83 64.1446 13
0 5 6 3265.73 132.741 8
0 5 -6 3387.91 143.418 9
0 5 -7 7386.54 197.219 12
0 5 7 7386.58 190.965 8
0 5 -7 7073.38 201.436 9
0 -5 -8 48519.8 616.638 12
0 5 8 48068.7 626.933 8
0 5 -8 47437.4 644.884 9
0 5 -9 1571.64 94.5817 16
0 5 9 1367.64 149.590 8
0 -5 -9 1700.77 134.606 12
0 5 10 3870.51 191.620 8
0 -5 10 3993.25 202.445 8
0 -5 -10 4181.71 179.219 12
0 5 11 48781.7 694.931 8
0 -5 11 49077.6 710.719 8
0 -5 -11 49472.5 678.635 12
0 -5 -12 261.864 139.895 12
0 5 12 345.671 159.582 8
0 -5 12 320.013 165.170 8
0 -5 13 6094.85 174.796 21
0 5 13 5859.71 176.067 21
0 -5 -13 5876.86 223.026 12
0 -5 -13 6198.52 163.444 30
0 -5 13 6206.91 266.395 8
0 5 13 6044.49 245.403 8
0 -5 -14 458.886 116.780 30
0 5 14 408.659 130.480 21
0 -5 14 500.391 134.004 21
0 -5 -15 17553.5 253.697 30
0 -5 15 17846.0 274.616 21
0 5 15 17517.4 270.284 21
0 5 16 31494.3 381.767 21
0 -5 16 31648.9 383.548 21
0 5 -17 1037.49 95.4684 24
0 5 17 1051.59 94.7573 21
0 5 -18 1647.10 76.6770 24
0 5 18 1589.99 70.5834 21
0 -5 18 1407.70 62.7346 5
0 5 18 1398.89 62.6770 5
0 5 -18 1441.39 59.7519 4
0 -5 -18 1441.29 61.2160 4
0 5 -19 47.0475 40.2865 24
0 -5 -19 61.2343 42.2572 24
0 5 19 12.9378 32.4723 5
0 -5 19 39.0658 32.6056 5
0 6 0 481.065 48.0538 7
0 6 1 51.1667 38.2889 14
0 6 -1 41.0209 54.3851 7
0 6 2 2443.38 83.4374 8
0 6 3 1789.22 83.5402 8
0 6 -3 1822.52 104.795 9
0 6 4 3533.02 111.163 8
0 6 -4 3791.97 132.474 9
0 6 5 9720.80 191.457 8
0 6 -5 9782.57 215.640 9
0 6 6 26382.9 373.936 8
0 6 -6 26629.8 404.887 9
0 6 7 9912.31 223.515 8
0 6 -7 9431.56 236.657 9
0 -6 -8 110536. 1216.31 12
0 6 8 110471. 1229.68 8
0 6 -8 108816. 1259.61 9
0 6 -9 2087.81 102.876 16
0 6 9 1981.69 155.260 8
0 -6 -9 2244.26 145.698 12
0 6 10 8853.83 258.096 8
0 -6 -10 9105.51 248.406 12
0 6 11 28895.5 486.444 8
0 -6 -11 28950.3 472.008 12
0 6 12 19345.9 398.183 8
0 -6 -12 19706.1 382.671 12
0 -6 12 19329.7 409.122 8
0 6 13 5609.92 167.971 21
0 -6 13 5589.63 176.104 21
0 -6 -13 5659.28 159.944 30
0 -6 13 5740.68 250.997 8
0 6 13 5494.15 244.845 8
0 -6 -14 4787.09 148.065 30
0 -6 14 4916.95 167.379 21
0 6 14 4747.23 165.790 21
0 -6 -15 868.998 116.424 30
0 -6 15 1021.75 134.244 21
0 6 15 834.894 128.378 21
0 -6 -16 286.377 101.460 30
0 -6 16 531.427 118.436 21
0 6 16 226.381 107.932 21
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0 -6 -17 6561.34 124.396 30
0 6 -18 238.087 68.1485 24
0 6 18 333.907 61.9050 21
0 6 -18 347.338 50.3842 4
0 -6 -18 329.222 49.9996 4
0 -6 18 224.200 53.9013 5
0 6 18 235.964 55.0633 5
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0 7 0 136.337 53.4217 7
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0 7 -1 12810.6 202.142 7
0 7 2 75552.2 795.768 8
0 7 -3 2526.72 126.853 9
0 7 3 2597.95 100.848 8
0 7 -4 55420.8 663.452 9
0 7 4 54613.6 622.181 8
0 7 -5 1792.65 129.715 9
0 7 5 1868.99 102.278 8
0 7 -6 81732.4 951.576 9
0 7 6 80811.4 910.638 8
0 7 -7 65723.0 812.811 9
0 7 7 64812.2 776.457 8
0 -7 -8 34536.2 475.853 12
0 7 -8 33829.6 517.621 9
0 7 8 33735.1 489.413 8
0 7 -9 949.313 92.6178 16
0 -7 -9 1026.68 131.640 12
0 7 -9 902.081 138.292 9
0 7 9 980.818 135.939 8
0 7 -10 45924.7 532.102 16
0 7 10 44023.8 633.606 8
0 -7 -10 45473.3 622.562 12
0 7 11 2151.00 182.964 8
0 -7 -11 1884.02 163.123 12
0 7 12 2219.25 185.081 8
0 -7 -12 2058.47 171.312 12
0 -7 13 1318.99 141.105 21
0 7 13 1323.37 183.976 8
0 -7 -13 1444.36 158.625 12
0 -7 -13 1154.83 125.610 30
0 -7 -14 1006.27 118.673 30
0 7 14 870.919 132.269 21
0 -7 14 873.980 137.876 21
0 -7 -15 2073.53 126.215 30
0 -7 15 2006.89 136.644 21
0 7 15 1964.47 135.593 21
0 -7 -16 20244.8 261.209 30
0 7 16 19563.5 272.781 21
0 7 17 9497.70 162.354 21
0 -7 -17 10206.7 152.616 4
0 7 -17 10290.8 151.253 4
0 -7 -17 9543.34 149.121 30
0 7 -17 10457.6 165.744 24
0 -7 18 3405.54 74.3016 5
0 -7 -18 3434.39 74.1745 4
0 7 -18 3322.32 71.7108 4
0 7 18 3458.61 75.9635 5
0 7 -18 3326.92 86.9371 24
0 7 18 3128.79 80.1292 21
0 -7 -19 180.422 39.0495 24
0 7 -19 116.534 42.1677 24
0 -7 19 181.468 29.2058 5
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10 -27 -3 611.920 38.9102 29
10 -28 -4 179.319 25.8757 29
10 -28 -3 2781.23 46.4118 29
11 2 -11 21.6604 37.9300 20
11 2 -10 736.909 52.8920 20
11 3 -12 40.6019 24.8429 20
11 3 -11 469.607 40.2338 20
11 3 -10 1962.87 59.9513 20
11 3 -9 1245.69 61.1642 20
11 4 -12 5514.50 72.9533 20
11 4 -11 518.634 42.2149 20
11 4 -10 1657.08 61.5182 20
11 4 -9 3912.46 85.3680 20
11 4 -8 3577.43 84.8696 20
11 5 -12 832.141 30.7116 20
11 5 -11 179.081 39.3884 20
11 5 -10 3080.54 73.8181 20
11 5 -9 518.458 58.2469 20
11 5 -8 1198.78 69.6707 20
11 5 -7 128.792 59.6899 20
11 6 -12-24.9929 25.0956 20
11 6 -11 340.003 40.2688 20
11 6 -10 78.6487 49.4497 20
11 6 -9 2912.60 76.9411 20
11 6 -8 125.974 60.9122 20
11 6 -7 540.473 65.3671 20
11 7 -11 2285.47 53.8283 20
11 7 -10 2028.76 61.4593 20
11 7 -9 938.355 62.7125 20
11 7 -8 1046.35 68.1712 20
11 7 -7 339.789 65.3021 20
11 8 -11 1695.08 47.7470 20
11 8 -10 500.031 49.0453 20
11 8 -9 1800.56 66.3447 20
11 8 -8 1476.39 68.8427 20
11 9 -11 5018.35 75.0101 20
11 9 -10 7.54172 44.8691 20
11 9 -9 168.650 53.5623 20
11 9 -8 1211.64 66.7777 20
11 -9 -4 285.732 76.8216 29
11 -9 -3 343.803 71.7050 29
11 10 -10 490.384 45.6368 20
11 10 -9 29.8031 50.5943 20
11 10 -8 403.152 58.7435 20
11 -10 -5 89.1961 76.7023 29
11 -10 -4 2906.84 91.0983 29
11 -10 -3 478.555 72.2931 29
11 11 -9 1838.55 61.5773 20
11 -11 -4 91.6174 69.2487 29
11 -11 -3 122.100 66.0891 29
11 -11 -2 71.9389 58.0456 29
11 -12 -4 457.569 69.9668 29
11 -12 -3 57.0115 64.6150 29
11 -12 -2-50.1608 55.0158 29
11 -13 -6 7388.19 121.931 29
11 -13 -4 967.852 72.6417 29
11 -13 -3 3024.08 80.4515 29
11 -13 -2 1324.65 56.9846 29
11 -14 -6 4496.15 93.0270 29
11 -14 -4 4176.16 90.6031 29
11 -14 -3 1099.51 64.4361 29
11 -14 -2 60.4654 48.0867 29
11 -15 -6 1194.07 63.9642 29
11 -15 -4 6052.17 101.520 29
11 -15 -3 145.070 51.5049 29
11 -15 -2 1006.90 50.0732 29
11 -16 -4 1213.84 59.1891 29
11 -16 -3 2.25133 49.9663 29
11 -16 -2 764.758 42.7788 29
11 -17 -5 3175.71 73.2356 29
11 -17 -3 80.2849 41.8910 29
11 -17 -2 73.6661 34.1673 29
11 -18 -5 608.715 48.1548 29
11 -18 -3-22.3098 36.1529 29
11 -19 -3 3027.92 53.3956 29
0 0 0 0.00 0.00 0
TITL ij1039 in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184 9.382519 39.916370 15.991961 90.0000 104.2168 90.0000
ZERR 8.00 0.000074 0.000295 0.000134 0.0000 0.0008 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O Co Se
UNIT 208.00 224.00 48.00 32.00 8.00 16.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 26485
_shelx_res_file
;
TITL ij1039_auto in P21/n #14
ij1039.res
created by SHELXL-2016/6 at 15:24:08 on 08-Apr-2024
REM reset to P21/n #14
CELL 1.54184 9.3825 39.9164 15.992 90 104.217 90
ZERR 8 0.0001 0.0003 0.0001 0 0.001 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Co N O Se
UNIT 208 224 8 48 32 16
EQIV $1 1+X,+Y,+Z
EQIV $2 1-X,1-Y,1-Z
EQIV $3 -X,1-Y,-Z
EQIV $4 -1+X,+Y,+Z
L.S. 10
PLAN 10
TEMP -173
HTAB C15 O21
HTAB C26 O11
HTAB C35 Se1_$1
HTAB C36 O11
HTAB C42 Se3_$2
HTAB C52 Se2_$3
HTAB C55 O61
HTAB C56 Se2_$3
HTAB C65 O81
HTAB C66 Se2_$4
HTAB C75 Se3_$1
HTAB C75 O81
HTAB C76 O51
HTAB C86 Se1_$2
CONF
BOND $H
HTAB
fmap 2
acta
MORE -1
OMIT -1 4 3
REM
REM
REM
WGHT 0.061100 6.300200
FVAR 1.91906
CO1 3 0.856867 0.300734 0.253487 11.00000 0.02926 0.03522 =
0.03262 -0.00012 0.00656 -0.00107
N1 4 0.704525 0.305279 0.329975 11.00000 0.03742 0.05238 =
0.04431 -0.00220 0.01444 -0.00119
C1 1 0.621082 0.300863 0.370777 11.00000 0.03446 0.04674 =
0.03521 -0.00060 0.00291 0.00137
SE1 6 0.488792 0.293439 0.433749 11.00000 0.03537 0.07718 =
0.03717 0.00799 0.00861 0.00101
N2 4 0.833676 0.351207 0.216581 11.00000 0.05083 0.03494 =
0.05646 0.00088 0.01726 0.00152
C2 1 0.763995 0.373773 0.184427 11.00000 0.03500 0.04007 =
0.03940 -0.00537 0.01303 -0.00719
SE2 6 0.656593 0.409423 0.137447 11.00000 0.03332 0.04557 =
0.03953 0.00369 0.00586 0.00037
O11 5 0.696368 0.291407 0.138488 11.00000 0.02522 0.05937 =
0.03840 0.00144 0.00532 -0.00919
N11 4 0.562134 0.279032 0.128251 11.00000 0.02579 0.03964 =
0.03830 -0.00604 0.00801 -0.00296
C11 1 0.456680 0.288579 0.056702 11.00000 0.03231 0.04919 =
0.03770 -0.00799 0.00805 -0.00025
C12 1 0.319591 0.273920 0.042578 11.00000 0.02969 0.05099 =
0.04590 -0.01207 0.00387 0.00200
AFIX 43
H12 2 0.246440 0.279411 -0.008091 11.00000 -1.20000
AFIX 0
C13 1 0.286830 0.251434 0.100712 11.00000 0.02998 0.04159 =
0.06701 -0.01274 0.00993 -0.00445
AFIX 43
H13 2 0.191510 0.241859 0.091308 11.00000 -1.20000
AFIX 0
C14 1 0.396003 0.243172 0.172953 11.00000 0.03523 0.03434 =
0.06548 -0.00214 0.01430 -0.00142
AFIX 43
H14 2 0.375413 0.227885 0.213985 11.00000 -1.20000
AFIX 0
C15 1 0.533505 0.256832 0.185854 11.00000 0.02951 0.03679 =
0.05077 -0.00237 0.00975 0.00092
AFIX 43
H15 2 0.608527 0.250736 0.235095 11.00000 -1.20000
AFIX 0
C16 1 0.499403 0.314611 0.000411 11.00000 0.03574 0.08380 =
0.03876 0.00867 0.00535 -0.00206
AFIX 137
H16A 2 0.535110 0.334590 0.034815 11.00000 -1.50000
H16B 2 0.413754 0.320524 -0.046059 11.00000 -1.50000
H16C 2 0.577394 0.305811 -0.024481 11.00000 -1.50000
AFIX 0
O21 5 0.866949 0.250204 0.286343 11.00000 0.03136 0.04443 =
0.06668 0.01832 0.01530 0.00458
N21 4 0.969968 0.230257 0.270814 11.00000 0.03593 0.03252 =
0.04302 0.00753 0.00865 -0.00039
C21 1 0.942443 0.209569 0.200301 11.00000 0.06422 0.05595 =
0.04506 0.00752 0.00465 -0.02665
C22 1 1.055568 0.186640 0.193451 11.00000 0.09443 0.03827 =
0.07629 -0.01287 0.05331 -0.01753
AFIX 43
H22 2 1.038070 0.171341 0.146527 11.00000 -1.20000
AFIX 0
C23 1 1.185272 0.186063 0.251060 11.00000 0.07900 0.04902 =
0.08246 0.01820 0.04191 0.01331
AFIX 43
H23 2 1.259130 0.170516 0.245622 11.00000 -1.20000
AFIX 0
C24 1 1.209250 0.207878 0.316795 11.00000 0.05832 0.07474 =
0.05490 0.02843 0.02292 0.02981
AFIX 43
H24 2 1.302134 0.208032 0.357349 11.00000 -1.20000
AFIX 0
C25 1 1.102785 0.229964 0.326819 11.00000 0.03985 0.05535 =
0.03659 0.00688 0.00615 0.00667
AFIX 43
H25 2 1.123087 0.245224 0.373844 11.00000 -1.20000
AFIX 0
C26 1 0.803000 0.210894 0.137226 11.00000 0.05008 0.07385 =
0.07808 -0.01621 0.01432 -0.00257
AFIX 137
H26A 2 0.724731 0.203455 0.163751 11.00000 -1.50000
H26B 2 0.806154 0.196186 0.088647 11.00000 -1.50000
H26C 2 0.783446 0.233942 0.116457 11.00000 -1.50000
AFIX 0
O31 5 1.007797 0.288627 0.180298 11.00000 0.03114 0.03439 =
0.03706 -0.00007 0.00987 -0.00435
N31 4 1.100693 0.311458 0.164047 11.00000 0.02720 0.03286 =
0.03165 -0.00176 0.00783 -0.00074
C31 1 1.065128 0.328807 0.089052 11.00000 0.02922 0.03829 =
0.03152 -0.00019 0.00662 0.00153
C32 1 1.166625 0.351340 0.071742 11.00000 0.03710 0.03784 =
0.03765 0.00372 0.01197 0.00080
AFIX 43
H32 2 1.142666 0.363892 0.019694 11.00000 -1.20000
AFIX 0
C33 1 1.301708 0.355867 0.128681 11.00000 0.03422 0.03667 =
0.04338 -0.00240 0.01430 -0.00294
AFIX 43
H33 2 1.370726 0.371318 0.116247 11.00000 -1.20000
AFIX 0
C34 1 1.334897 0.337343 0.204733 11.00000 0.02852 0.04142 =
0.03720 -0.00617 0.00619 -0.00161
AFIX 43
H34 2 1.427367 0.339968 0.244894 11.00000 -1.20000
AFIX 0
C35 1 1.233088 0.315248 0.221326 11.00000 0.02889 0.03851 =
0.03211 0.00037 0.00419 0.00281
AFIX 43
H35 2 1.255339 0.302541 0.273140 11.00000 -1.20000
AFIX 0
C36 1 0.921124 0.321072 0.028527 11.00000 0.03333 0.06156 =
0.03230 0.00331 0.00363 -0.00399
AFIX 137
H36A 2 0.916201 0.297105 0.014824 11.00000 -1.50000
H36B 2 0.911002 0.334061 -0.024614 11.00000 -1.50000
H36C 2 0.841353 0.326956 0.055521 11.00000 -1.50000
AFIX 0
O41 5 1.044305 0.311592 0.350590 11.00000 0.03935 0.07582 =
0.03819 -0.01827 0.00798 -0.01007
N41 4 1.043880 0.327638 0.423989 11.00000 0.04522 0.05519 =
0.03218 -0.00438 0.00744 -0.00489
C41 1 1.113793 0.357253 0.441124 11.00000 0.04594 0.05326 =
0.03382 0.00042 0.00818 -0.00294
C42 1 1.117900 0.372860 0.519082 11.00000 0.06587 0.05131 =
0.04114 -0.00544 0.01421 -0.00903
AFIX 43
H42 2 1.169421 0.393427 0.532417 11.00000 -1.20000
AFIX 0
C43 1 1.048442 0.359064 0.577797 11.00000 0.09256 0.06168 =
0.03489 -0.00652 0.01928 -0.01115
AFIX 43
H43 2 1.050575 0.370045 0.630794 11.00000 -1.20000
AFIX 0
C44 1 0.975301 0.328696 0.557395 11.00000 0.08151 0.06237 =
0.04158 0.00557 0.02241 -0.00949
AFIX 43
H44 2 0.925918 0.318749 0.596364 11.00000 -1.20000
AFIX 0
C45 1 0.974812 0.313141 0.480568 11.00000 0.05560 0.05836 =
0.03946 0.00102 0.01119 -0.00829
AFIX 43
H45 2 0.926239 0.292243 0.466866 11.00000 -1.20000
AFIX 0
C46 1 1.184357 0.371621 0.375253 11.00000 0.05168 0.06819 =
0.04181 -0.00130 0.01713 -0.00702
AFIX 137
H46A 2 1.268379 0.357690 0.371152 11.00000 -1.50000
H46B 2 1.218275 0.394423 0.392139 11.00000 -1.50000
H46C 2 1.112834 0.372203 0.319137 11.00000 -1.50000
AFIX 0
CO2 3 0.054902 0.550477 0.267904 11.00000 0.02980 0.03706 =
0.03475 0.00530 0.00881 0.00232
N3 4 -0.112219 0.551219 0.334028 11.00000 0.03244 0.04595 =
0.04312 0.00732 0.01256 0.00577
C3 1 -0.188893 0.547220 0.379302 11.00000 0.03317 0.03519 =
0.03964 0.00496 0.00568 0.00321
SE3 6 -0.303405 0.541535 0.453994 11.00000 0.03533 0.04521 =
0.04398 0.00795 0.01443 0.00154
N4 4 0.026579 0.601762 0.234830 11.00000 0.04288 0.04131 =
0.04283 0.00711 0.01429 0.00783
C4 1 -0.023324 0.627622 0.212030 11.00000 0.03388 0.04478 =
0.03150 0.00066 0.01014 -0.00388
SE4 6 -0.103901 0.668018 0.178643 11.00000 0.04327 0.03789 =
0.03780 0.00388 0.00378 -0.00041
O51 5 -0.087689 0.538730 0.148997 11.00000 0.02969 0.05992 =
0.04108 0.01302 0.00439 -0.00577
N51 4 -0.228028 0.530485 0.139950 11.00000 0.02993 0.04248 =
0.03907 0.00477 0.00796 -0.00358
C51 1 -0.332866 0.547139 0.080615 11.00000 0.03537 0.03997 =
0.03633 0.00400 0.00786 -0.00054
C52 1 -0.477215 0.537601 0.068326 11.00000 0.03360 0.04196 =
0.03914 -0.00361 0.00752 0.00174
AFIX 43
H52 2 -0.550788 0.548674 0.025880 11.00000 -1.20000
AFIX 0
C53 1 -0.517357 0.512151 0.116675 11.00000 0.03486 0.04158 =
0.05123 -0.00864 0.01758 -0.00372
AFIX 43
H53 2 -0.617456 0.505829 0.108496 11.00000 -1.20000
AFIX 0
C54 1 -0.407180 0.496080 0.177562 11.00000 0.04423 0.03714 =
0.05037 0.00132 0.01964 -0.00334
AFIX 43
H54 2 -0.431603 0.478620 0.211947 11.00000 -1.20000
AFIX 0
C55 1 -0.263282 0.505445 0.187948 11.00000 0.04257 0.04185 =
0.04399 0.00901 0.01310 0.00233
AFIX 43
H55 2 -0.188053 0.494262 0.229107 11.00000 -1.20000
AFIX 0
C56 1 -0.281424 0.574872 0.032419 11.00000 0.04297 0.05985 =
0.04906 0.01993 -0.00048 -0.00834
AFIX 137
H56A 2 -0.224618 0.591042 0.073505 11.00000 -1.50000
H56B 2 -0.366620 0.586115 -0.004755 11.00000 -1.50000
H56C 2 -0.219314 0.565636 -0.003085 11.00000 -1.50000
AFIX 0
O61 5 0.074711 0.499128 0.299733 11.00000 0.03104 0.03558 =
0.04236 0.00519 0.01142 0.00302
N61 4 0.192482 0.480961 0.296772 11.00000 0.03319 0.03378 =
0.03720 0.00416 0.01377 0.00121
C61 1 0.178015 0.455429 0.239672 11.00000 0.04023 0.05090 =
0.06175 -0.01624 0.01862 -0.00717
C62 1 0.298456 0.435169 0.241813 11.00000 0.05036 0.04458 =
0.08542 -0.01849 0.03049 -0.00643
AFIX 43
H62 2 0.289413 0.417190 0.201929 11.00000 -1.20000
AFIX 0
C63 1 0.430121 0.440362 0.299845 11.00000 0.04412 0.03997 =
0.06913 0.01140 0.03025 0.00635
AFIX 43
H63 2 0.510759 0.425707 0.302108 11.00000 -1.20000
AFIX 0
C64 1 0.443389 0.467478 0.355311 11.00000 0.03758 0.05537 =
0.04495 0.00979 0.01237 0.00787
AFIX 43
H64 2 0.534361 0.472043 0.395294 11.00000 -1.20000
AFIX 0
C65 1 0.323355 0.487733 0.351867 11.00000 0.03679 0.04405 =
0.03799 0.00101 0.00665 0.00534
AFIX 43
H65 2 0.332637 0.506706 0.388678 11.00000 -1.20000
AFIX 0
C66 1 0.032139 0.451200 0.178327 11.00000 0.04314 0.12789 =
0.11592 -0.08019 0.00708 -0.00781
AFIX 137
H66A 2 -0.041594 0.445915 0.210397 11.00000 -1.50000
H66B 2 0.036981 0.432891 0.138290 11.00000 -1.50000
H66C 2 0.004750 0.472002 0.145805 11.00000 -1.50000
AFIX 0
O71 5 0.221128 0.543891 0.202024 11.00000 0.03303 0.03821 =
0.04077 0.00266 0.01378 -0.00110
N71 4 0.308976 0.569362 0.194516 11.00000 0.03072 0.03774 =
0.03583 0.00242 0.01229 0.00141
C71 1 0.276851 0.588403 0.121620 11.00000 0.03333 0.04130 =
0.03571 0.00210 0.01183 0.00420
C72 1 0.375566 0.613455 0.113338 11.00000 0.03928 0.04384 =
0.03944 0.00621 0.01267 0.00399
AFIX 43
H72 2 0.355116 0.627086 0.063102 11.00000 -1.20000
AFIX 0
C73 1 0.502678 0.618853 0.176823 11.00000 0.03925 0.03923 =
0.04618 0.00223 0.01425 -0.00079
AFIX 43
H73 2 0.569491 0.636000 0.170536 11.00000 -1.20000
AFIX 0
C74 1 0.531245 0.598876 0.249821 11.00000 0.03217 0.04824 =
0.03960 -0.00137 0.00750 0.00164
AFIX 43
H74 2 0.618290 0.602127 0.294180 11.00000 -1.20000
AFIX 0
C75 1 0.432828 0.574336 0.257606 11.00000 0.03322 0.04059 =
0.03514 0.00401 0.00798 0.00444
AFIX 43
H75 2 0.451851 0.560697 0.307813 11.00000 -1.20000
AFIX 0
C76 1 0.142351 0.579844 0.054354 11.00000 0.03593 0.05986 =
0.03726 0.00442 0.00990 -0.00029
AFIX 137
H76A 2 0.149950 0.556819 0.034623 11.00000 -1.50000
H76B 2 0.131994 0.595263 0.005540 11.00000 -1.50000
H76C 2 0.056233 0.581794 0.078453 11.00000 -1.50000
AFIX 0
O81 5 0.225580 0.561595 0.376297 11.00000 0.03497 0.04587 =
0.03314 -0.00071 0.01028 -0.00074
N81 4 0.206016 0.567792 0.455058 11.00000 0.03300 0.03725 =
0.03217 0.00199 0.00659 0.00290
C81 1 0.260696 0.596842 0.494410 11.00000 0.04865 0.04061 =
0.04140 -0.00069 0.00543 -0.00748
C82 1 0.239790 0.603106 0.575863 11.00000 0.06576 0.04975 =
0.03857 -0.00911 0.00218 -0.00788
AFIX 43
H82 2 0.275400 0.623445 0.604265 11.00000 -1.20000
AFIX 0
C83 1 0.168584 0.580506 0.616476 11.00000 0.05366 0.06112 =
0.03048 -0.00159 0.00523 0.00276
AFIX 43
H83 2 0.154145 0.585270 0.672016 11.00000 -1.20000
AFIX 0
C84 1 0.118216 0.550679 0.575151 11.00000 0.03465 0.05228 =
0.03546 0.00925 0.00491 0.00436
AFIX 43
H84 2 0.070081 0.534572 0.602321 11.00000 -1.20000
AFIX 0
C85 1 0.139019 0.544775 0.494239 11.00000 0.03144 0.03668 =
0.03816 0.00431 0.00463 0.00174
AFIX 43
H85 2 0.105963 0.524319 0.465635 11.00000 -1.20000
AFIX 0
C86 1 0.338810 0.619408 0.446085 11.00000 0.07298 0.04887 =
0.06015 -0.00260 0.01774 -0.02160
AFIX 137
H86A 2 0.425429 0.607893 0.436153 11.00000 -1.50000
H86B 2 0.369744 0.639797 0.479800 11.00000 -1.50000
H86C 2 0.272588 0.625365 0.390545 11.00000 -1.50000
AFIX 0
HKLF 4
REM ij1039_auto in P21/n #14
REM R1 = 0.0379 for 11197 Fo > 4sig(Fo) and 0.0402 for all 11937 data
REM 711 parameters refined using 0 restraints
END
WGHT 0.0612 6.2920
REM Instructions for potential hydrogen bonds
HTAB C15 O21
HTAB C26 O11
HTAB C35 Se1_$1
HTAB C36 O11
HTAB C42 Se3_$2
HTAB C52 Se2_$3
HTAB C55 O61
HTAB C56 Se2_$3
HTAB C65 O81
HTAB C66 Se2_$4
HTAB C75 Se3_$1
HTAB C75 O81
HTAB C76 O51
HTAB C86 Se1_$2
REM Highest difference peak 1.760, deepest hole -0.671, 1-sigma level 0.075
Q1 1 0.1065 0.4943 0.0320 11.00000 0.05 1.76
Q2 1 1.1429 0.2463 0.4092 11.00000 0.05 1.58
Q3 1 -0.0192 0.6688 0.1980 11.00000 0.05 0.84
Q4 1 0.9610 0.1895 0.1702 11.00000 0.05 0.77
Q5 1 -0.3548 0.5309 0.4130 11.00000 0.05 0.63
Q6 1 0.4292 0.2905 0.4620 11.00000 0.05 0.52
Q7 1 0.4778 0.3134 0.4342 11.00000 0.05 0.51
Q8 1 1.0225 0.3298 0.3387 11.00000 0.05 0.47
Q9 1 0.3977 0.2901 0.3928 11.00000 0.05 0.45
Q10 1 0.8649 0.2173 0.2030 11.00000 0.05 0.43
;
_shelx_res_checksum 78026
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co Co1 0.85687(5) 0.30073(2) 0.25349(3) 0.03255(11) Uani d 1 . .
N N1 0.7045(3) 0.30528(7) 0.32998(18) 0.0439(6) Uani d 1 . .
C C1 0.6211(3) 0.30086(8) 0.37078(19) 0.0398(6) Uani d 1 . .
Se Se1 0.48879(4) 0.29344(2) 0.43375(2) 0.04996(10) Uani d 1 . .
N N2 0.8337(3) 0.35121(7) 0.21658(19) 0.0467(6) Uani d 1 . .
C C2 0.7640(3) 0.37377(7) 0.18443(19) 0.0375(6) Uani d 1 . .
Se Se2 0.65659(3) 0.40942(2) 0.13745(2) 0.04001(9) Uani d 1 . .
O O11 0.6964(2) 0.29141(6) 0.13849(13) 0.0414(5) Uani d 1 . .
N N11 0.5621(2) 0.27903(6) 0.12825(15) 0.0346(5) Uani d 1 . .
C C11 0.4567(3) 0.28858(8) 0.05670(19) 0.0398(6) Uani d 1 . .
C C12 0.3196(3) 0.27392(8) 0.0426(2) 0.0431(7) Uani d 1 . .
H H12 0.246440 0.279411 -0.008091 0.052 Uiso calc 1 . .
C C13 0.2868(3) 0.25143(8) 0.1007(2) 0.0465(7) Uani d 1 . .
H H13 0.191510 0.241859 0.091308 0.056 Uiso calc 1 . .
C C14 0.3960(3) 0.24317(8) 0.1730(2) 0.0447(7) Uani d 1 . .
H H14 0.375413 0.227885 0.213985 0.054 Uiso calc 1 . .
C C15 0.5335(3) 0.25683(7) 0.1859(2) 0.0390(6) Uani d 1 . .
H H15 0.608527 0.250736 0.235095 0.047 Uiso calc 1 . .
C C16 0.4994(4) 0.31461(11) 0.0004(2) 0.0534(9) Uani d 1 . .
H H16A 0.535110 0.334590 0.034815 0.080 Uiso calc 1 . .
H H16B 0.413754 0.320524 -0.046059 0.080 Uiso calc 1 . .
H H16C 0.577394 0.305811 -0.024481 0.080 Uiso calc 1 . .
O O21 0.8669(2) 0.25020(6) 0.28634(16) 0.0469(5) Uani d 1 . .
N N21 0.9700(3) 0.23026(6) 0.27081(16) 0.0373(5) Uani d 1 . .
C C21 0.9424(5) 0.20957(10) 0.2003(2) 0.0566(9) Uani d 1 . .
C C22 1.0556(6) 0.18664(9) 0.1935(3) 0.0640(12) Uani d 1 . .
H H22 1.038070 0.171341 0.146527 0.077 Uiso calc 1 . .
C C23 1.1853(5) 0.18606(10) 0.2511(3) 0.0663(11) Uani d 1 . .
H H23 1.259130 0.170516 0.245622 0.080 Uiso calc 1 . .
C C24 1.2092(5) 0.20788(11) 0.3168(3) 0.0611(10) Uani d 1 . .
H H24 1.302134 0.208032 0.357349 0.073 Uiso calc 1 . .
C C25 1.1028(4) 0.22996(9) 0.3268(2) 0.0445(7) Uani d 1 . .
H H25 1.123087 0.245224 0.373844 0.053 Uiso calc 1 . .
C C26 0.8030(5) 0.21089(12) 0.1372(3) 0.0676(11) Uani d 1 . .
H H26A 0.724731 0.203455 0.163751 0.101 Uiso calc 1 . .
H H26B 0.806154 0.196186 0.088647 0.101 Uiso calc 1 . .
H H26C 0.783446 0.233942 0.116457 0.101 Uiso calc 1 . .
O O31 1.0078(2) 0.28863(5) 0.18030(12) 0.0339(4) Uani d 1 . .
N N31 1.1007(2) 0.31146(6) 0.16405(14) 0.0305(4) Uani d 1 . .
C C31 1.0651(3) 0.32881(7) 0.08905(17) 0.0332(5) Uani d 1 . .
C C32 1.1666(3) 0.35134(7) 0.07174(19) 0.0370(6) Uani d 1 . .
H H32 1.142666 0.363892 0.019694 0.044 Uiso calc 1 . .
C C33 1.3017(3) 0.35587(7) 0.12868(19) 0.0373(6) Uani d 1 . .
H H33 1.370726 0.371318 0.116247 0.045 Uiso calc 1 . .
C C34 1.3349(3) 0.33734(7) 0.20473(19) 0.0360(6) Uani d 1 . .
H H34 1.427367 0.339968 0.244894 0.043 Uiso calc 1 . .
C C35 1.2331(3) 0.31525(7) 0.22133(18) 0.0337(5) Uani d 1 . .
H H35 1.255339 0.302541 0.273140 0.040 Uiso calc 1 . .
C C36 0.9211(3) 0.32107(9) 0.02853(19) 0.0432(7) Uani d 1 . .
H H36A 0.916201 0.297105 0.014824 0.065 Uiso calc 1 . .
H H36B 0.911002 0.334061 -0.024614 0.065 Uiso calc 1 . .
H H36C 0.841353 0.326956 0.055521 0.065 Uiso calc 1 . .
O O41 1.0443(3) 0.31159(7) 0.35059(15) 0.0514(6) Uani d 1 . .
N N41 1.0439(3) 0.32764(7) 0.42399(16) 0.0446(6) Uani d 1 . .
C C41 1.1138(4) 0.35725(9) 0.4411(2) 0.0446(7) Uani d 1 . .
C C42 1.1179(4) 0.37286(9) 0.5191(2) 0.0526(8) Uani d 1 . .
H H42 1.169421 0.393427 0.532417 0.063 Uiso calc 1 . .
C C43 1.0484(5) 0.35906(10) 0.5778(2) 0.0624(10) Uani d 1 . .
H H43 1.050575 0.370045 0.630794 0.075 Uiso calc 1 . .
C C44 0.9753(5) 0.32870(10) 0.5574(2) 0.0605(10) Uani d 1 . .
H H44 0.925918 0.318749 0.596364 0.073 Uiso calc 1 . .
C C45 0.9748(4) 0.31314(10) 0.4806(2) 0.0512(8) Uani d 1 . .
H H45 0.926239 0.292243 0.466866 0.061 Uiso calc 1 . .
C C46 1.1844(4) 0.37162(10) 0.3753(2) 0.0529(8) Uani d 1 . .
H H46A 1.268379 0.357690 0.371152 0.079 Uiso calc 1 . .
H H46B 1.218275 0.394423 0.392139 0.079 Uiso calc 1 . .
H H46C 1.112834 0.372203 0.319137 0.079 Uiso calc 1 . .
Co Co2 0.05490(5) 0.55048(2) 0.26790(3) 0.03372(11) Uani d 1 . .
N N3 -0.1122(3) 0.55122(7) 0.33403(17) 0.0399(5) Uani d 1 . .
C C3 -0.1889(3) 0.54722(7) 0.37930(19) 0.0366(6) Uani d 1 . .
Se Se3 -0.30340(4) 0.54154(2) 0.45399(2) 0.04069(9) Uani d 1 . .
N N4 0.0266(3) 0.60176(7) 0.23483(17) 0.0417(6) Uani d 1 . .
C C4 -0.0233(3) 0.62762(8) 0.21203(18) 0.0364(6) Uani d 1 . .
Se Se4 -0.10390(4) 0.66802(2) 0.17864(2) 0.04073(9) Uani d 1 . .
O O51 -0.0877(2) 0.53873(6) 0.14900(14) 0.0443(5) Uani d 1 . .
N N51 -0.2280(3) 0.53048(6) 0.13995(16) 0.0372(5) Uani d 1 . .
C C51 -0.3329(3) 0.54714(7) 0.08062(19) 0.0374(6) Uani d 1 . .
C C52 -0.4772(3) 0.53760(8) 0.06833(19) 0.0385(6) Uani d 1 . .
H H52 -0.550788 0.548674 0.025880 0.046 Uiso calc 1 . .
C C53 -0.5174(3) 0.51215(8) 0.1167(2) 0.0413(6) Uani d 1 . .
H H53 -0.617456 0.505829 0.108496 0.050 Uiso calc 1 . .
C C54 -0.4072(4) 0.49608(8) 0.1776(2) 0.0425(7) Uani d 1 . .
H H54 -0.431603 0.478620 0.211947 0.051 Uiso calc 1 . .
C C55 -0.2633(4) 0.50544(8) 0.1879(2) 0.0424(7) Uani d 1 . .
H H55 -0.188053 0.494262 0.229107 0.051 Uiso calc 1 . .
C C56 -0.2814(4) 0.57487(9) 0.0324(2) 0.0527(8) Uani d 1 . .
H H56A -0.224618 0.591042 0.073505 0.079 Uiso calc 1 . .
H H56B -0.366620 0.586115 -0.004755 0.079 Uiso calc 1 . .
H H56C -0.219314 0.565636 -0.003085 0.079 Uiso calc 1 . .
O O61 0.0747(2) 0.49913(5) 0.29973(13) 0.0359(4) Uani d 1 . .
N N61 0.1925(3) 0.48096(6) 0.29677(15) 0.0338(5) Uani d 1 . .
C C61 0.1780(4) 0.45543(9) 0.2397(2) 0.0499(8) Uani d 1 . .
C C62 0.2985(4) 0.43517(9) 0.2418(3) 0.0577(9) Uani d 1 . .
H H62 0.289413 0.417190 0.201929 0.069 Uiso calc 1 . .
C C63 0.4301(4) 0.44036(8) 0.2998(2) 0.0482(8) Uani d 1 . .
H H63 0.510759 0.425707 0.302108 0.058 Uiso calc 1 . .
C C64 0.4434(4) 0.46748(9) 0.3553(2) 0.0456(7) Uani d 1 . .
H H64 0.534361 0.472043 0.395294 0.055 Uiso calc 1 . .
C C65 0.3234(3) 0.48773(8) 0.35187(19) 0.0401(6) Uani d 1 . .
H H65 0.332637 0.506706 0.388678 0.048 Uiso calc 1 . .
C C66 0.0321(5) 0.45120(16) 0.1783(4) 0.098(2) Uani d 1 . .
H H66A -0.041594 0.445915 0.210397 0.147 Uiso calc 1 . .
H H66B 0.036981 0.432891 0.138290 0.147 Uiso calc 1 . .
H H66C 0.004750 0.472002 0.145805 0.147 Uiso calc 1 . .
O O71 0.2211(2) 0.54389(5) 0.20202(13) 0.0365(4) Uani d 1 . .
N N71 0.3090(3) 0.56936(6) 0.19452(15) 0.0340(5) Uani d 1 . .
C C71 0.2769(3) 0.58840(7) 0.12162(18) 0.0362(6) Uani d 1 . .
C C72 0.3756(3) 0.61346(8) 0.1133(2) 0.0403(6) Uani d 1 . .
H H72 0.355116 0.627086 0.063102 0.048 Uiso calc 1 . .
C C73 0.5027(3) 0.61885(8) 0.1768(2) 0.0409(6) Uani d 1 . .
H H73 0.569491 0.636000 0.170536 0.049 Uiso calc 1 . .
C C74 0.5312(3) 0.59888(8) 0.2498(2) 0.0402(6) Uani d 1 . .
H H74 0.618290 0.602127 0.294180 0.048 Uiso calc 1 . .
C C75 0.4328(3) 0.57434(7) 0.25761(18) 0.0364(6) Uani d 1 . .
H H75 0.451851 0.560697 0.307813 0.044 Uiso calc 1 . .
C C76 0.1424(3) 0.57984(9) 0.0544(2) 0.0442(7) Uani d 1 . .
H H76A 0.149950 0.556819 0.034623 0.066 Uiso calc 1 . .
H H76B 0.131994 0.595263 0.005540 0.066 Uiso calc 1 . .
H H76C 0.056233 0.581794 0.078453 0.066 Uiso calc 1 . .
O O81 0.2256(2) 0.56159(5) 0.37630(13) 0.0377(4) Uani d 1 . .
N N81 0.2060(3) 0.56779(6) 0.45506(15) 0.0344(5) Uani d 1 . .
C C81 0.2607(4) 0.59684(8) 0.4944(2) 0.0445(7) Uani d 1 . .
C C82 0.2398(4) 0.60311(9) 0.5759(2) 0.0532(8) Uani d 1 . .
H H82 0.275400 0.623445 0.604265 0.064 Uiso calc 1 . .
C C83 0.1686(4) 0.58051(9) 0.6165(2) 0.0493(8) Uani d 1 . .
H H83 0.154145 0.585270 0.672016 0.059 Uiso calc 1 . .
C C84 0.1182(3) 0.55068(8) 0.57515(19) 0.0414(7) Uani d 1 . .
H H84 0.070081 0.534572 0.602321 0.050 Uiso calc 1 . .
C C85 0.1390(3) 0.54478(7) 0.49424(19) 0.0361(6) Uani d 1 . .
H H85 0.105963 0.524319 0.465635 0.043 Uiso calc 1 . .
C C86 0.3388(5) 0.61941(10) 0.4461(3) 0.0604(10) Uani d 1 . .
H H86A 0.425429 0.607893 0.436153 0.091 Uiso calc 1 . .
H H86B 0.369744 0.639797 0.479800 0.091 Uiso calc 1 . .
H H86C 0.272588 0.625365 0.390545 0.091 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 0.0293(2) 0.0352(2) 0.0326(2) -0.00107(18) 0.00656(18) -0.00012(18)
N1 0.0374(14) 0.0524(15) 0.0443(14) -0.0012(11) 0.0144(11) -0.0022(12)
C1 0.0345(15) 0.0467(16) 0.0352(14) 0.0014(12) 0.0029(12) -0.0006(12)
Se1 0.03537(18) 0.0772(3) 0.03717(17) 0.00101(16) 0.00861(13) 0.00799(16)
N2 0.0508(16) 0.0349(13) 0.0565(16) 0.0015(12) 0.0173(13) 0.0009(12)
C2 0.0350(15) 0.0401(15) 0.0394(14) -0.0072(12) 0.0130(12) -0.0054(12)
Se2 0.03332(16) 0.04557(17) 0.03953(16) 0.00037(12) 0.00586(12) 0.00369(13)
O11 0.0252(10) 0.0594(13) 0.0384(10) -0.0092(9) 0.0053(8) 0.0014(9)
N11 0.0258(11) 0.0396(12) 0.0383(12) -0.0030(9) 0.0080(9) -0.0060(10)
C11 0.0323(15) 0.0492(16) 0.0377(14) -0.0002(12) 0.0081(11) -0.0080(13)
C12 0.0297(15) 0.0510(17) 0.0459(16) 0.0020(12) 0.0039(12) -0.0121(14)
C13 0.0300(15) 0.0416(16) 0.067(2) -0.0044(12) 0.0099(14) -0.0127(15)
C14 0.0352(16) 0.0343(14) 0.065(2) -0.0014(12) 0.0143(14) -0.0021(14)
C15 0.0295(14) 0.0368(14) 0.0508(17) 0.0009(11) 0.0098(12) -0.0024(12)
C16 0.0357(16) 0.084(3) 0.0388(16) -0.0021(16) 0.0054(13) 0.0087(16)
O21 0.0314(11) 0.0444(12) 0.0667(15) 0.0046(9) 0.0153(10) 0.0183(11)
N21 0.0359(13) 0.0325(11) 0.0430(13) -0.0004(9) 0.0087(10) 0.0075(10)
C21 0.064(2) 0.056(2) 0.0451(18) -0.0266(18) 0.0046(16) 0.0075(15)
C22 0.094(3) 0.0383(17) 0.076(3) -0.0175(19) 0.053(3) -0.0129(17)
C23 0.079(3) 0.049(2) 0.082(3) 0.013(2) 0.042(2) 0.018(2)
C24 0.058(2) 0.075(3) 0.055(2) 0.0298(19) 0.0229(18) 0.0284(19)
C25 0.0399(17) 0.0553(18) 0.0366(15) 0.0067(14) 0.0061(12) 0.0069(13)
C26 0.050(2) 0.074(3) 0.078(3) -0.0026(19) 0.014(2) -0.016(2)
O31 0.0311(10) 0.0344(9) 0.0371(10) -0.0043(8) 0.0099(8) -0.0001(8)
N31 0.0272(11) 0.0329(11) 0.0316(11) -0.0007(9) 0.0078(9) -0.0018(9)
C31 0.0292(13) 0.0383(14) 0.0315(13) 0.0015(11) 0.0066(10) -0.0002(11)
C32 0.0371(15) 0.0378(14) 0.0376(14) 0.0008(11) 0.0120(11) 0.0037(11)
C33 0.0342(14) 0.0367(14) 0.0434(15) -0.0029(11) 0.0143(12) -0.0024(12)
C34 0.0285(14) 0.0414(14) 0.0372(14) -0.0016(11) 0.0062(11) -0.0062(11)
C35 0.0289(13) 0.0385(14) 0.0321(13) 0.0028(11) 0.0042(10) 0.0004(11)
C36 0.0333(15) 0.0616(19) 0.0323(14) -0.0040(13) 0.0036(11) 0.0033(13)
O41 0.0393(12) 0.0758(16) 0.0382(11) -0.0101(11) 0.0080(9) -0.0183(11)
N41 0.0452(15) 0.0552(16) 0.0322(12) -0.0049(12) 0.0074(11) -0.0044(11)
C41 0.0459(17) 0.0533(18) 0.0338(14) -0.0029(14) 0.0082(12) 0.0004(13)
C42 0.066(2) 0.0513(19) 0.0411(17) -0.0090(17) 0.0142(16) -0.0054(14)
C43 0.093(3) 0.062(2) 0.0349(16) -0.011(2) 0.0193(18) -0.0065(15)
C44 0.082(3) 0.062(2) 0.0416(18) -0.009(2) 0.0224(18) 0.0056(16)
C45 0.056(2) 0.058(2) 0.0395(16) -0.0083(16) 0.0112(14) 0.0010(15)
C46 0.052(2) 0.068(2) 0.0418(17) -0.0070(17) 0.0171(15) -0.0013(16)
Co2 0.0298(2) 0.0371(2) 0.0348(2) 0.00232(18) 0.00881(18) 0.00530(18)
N3 0.0324(13) 0.0460(14) 0.0431(13) 0.0058(10) 0.0126(11) 0.0073(11)
C3 0.0332(14) 0.0352(14) 0.0396(14) 0.0032(11) 0.0057(12) 0.0050(11)
Se3 0.03533(17) 0.04521(18) 0.04398(17) 0.00154(13) 0.01443(13) 0.00795(13)
N4 0.0429(14) 0.0413(13) 0.0428(13) 0.0078(11) 0.0143(11) 0.0071(11)
C4 0.0339(14) 0.0448(15) 0.0315(13) -0.0039(12) 0.0101(11) 0.0007(11)
Se4 0.04327(18) 0.03789(16) 0.03780(16) -0.00041(13) 0.00378(13) 0.00388(12)
O51 0.0297(10) 0.0599(13) 0.0411(11) -0.0058(9) 0.0044(8) 0.0130(10)
N51 0.0299(12) 0.0425(13) 0.0391(12) -0.0036(10) 0.0080(9) 0.0048(10)
C51 0.0354(15) 0.0400(14) 0.0363(14) -0.0005(12) 0.0079(11) 0.0040(12)
C52 0.0336(15) 0.0420(15) 0.0391(15) 0.0017(12) 0.0075(12) -0.0036(12)
C53 0.0349(15) 0.0416(15) 0.0512(17) -0.0037(12) 0.0176(13) -0.0086(13)
C54 0.0442(17) 0.0371(14) 0.0504(17) -0.0033(12) 0.0196(14) 0.0013(13)
C55 0.0426(17) 0.0418(15) 0.0440(16) 0.0023(13) 0.0131(13) 0.0090(13)
C56 0.0430(18) 0.060(2) 0.0491(18) -0.0083(15) -0.0005(14) 0.0199(16)
O61 0.0310(10) 0.0356(10) 0.0424(10) 0.0030(8) 0.0114(8) 0.0052(8)
N61 0.0332(12) 0.0338(11) 0.0372(12) 0.0012(9) 0.0138(9) 0.0042(9)
C61 0.0402(18) 0.0509(18) 0.062(2) -0.0072(14) 0.0186(15) -0.0162(16)
C62 0.050(2) 0.0446(18) 0.085(3) -0.0064(15) 0.0305(19) -0.0185(18)
C63 0.0441(18) 0.0400(16) 0.069(2) 0.0063(13) 0.0302(16) 0.0114(15)
C64 0.0376(16) 0.0554(18) 0.0449(16) 0.0079(14) 0.0124(13) 0.0098(14)
C65 0.0368(15) 0.0440(15) 0.0380(14) 0.0053(12) 0.0067(12) 0.0010(12)
C66 0.043(2) 0.128(5) 0.116(4) -0.008(3) 0.007(2) -0.080(4)
O71 0.0330(10) 0.0382(10) 0.0408(10) -0.0011(8) 0.0138(8) 0.0027(8)
N71 0.0307(12) 0.0377(12) 0.0358(11) 0.0014(9) 0.0123(9) 0.0024(9)
C71 0.0333(14) 0.0413(15) 0.0357(14) 0.0042(11) 0.0118(11) 0.0021(11)
C72 0.0393(16) 0.0438(15) 0.0394(14) 0.0040(12) 0.0127(12) 0.0062(12)
C73 0.0392(16) 0.0392(15) 0.0462(16) -0.0008(12) 0.0142(13) 0.0022(13)
C74 0.0322(15) 0.0482(16) 0.0396(15) 0.0016(12) 0.0075(12) -0.0014(13)
C75 0.0332(14) 0.0406(15) 0.0351(13) 0.0044(11) 0.0080(11) 0.0040(11)
C76 0.0359(16) 0.0599(19) 0.0373(15) -0.0003(14) 0.0099(12) 0.0044(14)
O81 0.0350(10) 0.0459(11) 0.0331(10) -0.0007(8) 0.0103(8) -0.0007(8)
N81 0.0330(12) 0.0372(12) 0.0322(11) 0.0029(9) 0.0066(9) 0.0020(9)
C81 0.0486(18) 0.0406(15) 0.0414(16) -0.0075(13) 0.0054(13) -0.0007(13)
C82 0.066(2) 0.0497(18) 0.0386(16) -0.0079(16) 0.0022(15) -0.0091(14)
C83 0.054(2) 0.061(2) 0.0305(14) 0.0028(16) 0.0052(13) -0.0016(14)
C84 0.0346(15) 0.0523(17) 0.0355(14) 0.0044(13) 0.0049(12) 0.0092(13)
C85 0.0314(14) 0.0367(14) 0.0382(14) 0.0017(11) 0.0046(11) 0.0043(11)
C86 0.073(3) 0.0489(19) 0.060(2) -0.0216(18) 0.0177(19) -0.0026(17)
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'
Se Se -0.7943 1.1372 '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
N2 Co1 N1 . . 92.43(11) y
N2 Co1 O11 . . 85.49(11) y
N2 Co1 O31 . . 95.84(10) y
O11 Co1 N1 . . 94.63(10) y
O21 Co1 N1 . . 86.10(10) y
O21 Co1 N2 . . 176.62(11) y
O21 Co1 O11 . . 91.58(10) y
O21 Co1 O31 . . 85.57(8) y
O21 Co1 O41 . . 92.05(10) y
O31 Co1 N1 . . 171.62(10) y
O31 Co1 O11 . . 84.73(8) y
O41 Co1 N1 . . 96.79(10) y
O41 Co1 N2 . . 91.15(12) y
O41 Co1 O11 . . 168.23(9) y
O41 Co1 O31 . . 84.39(8) y
C1 N1 Co1 . . 166.2(3) y
N1 C1 Se1 . . 179.1(3) ?
C2 N2 Co1 . . 151.9(3) y
N2 C2 Se2 . . 178.3(3) ?
N11 O11 Co1 . . 128.93(17) y
O11 N11 C11 . . 118.0(2) ?
O11 N11 C15 . . 120.1(2) ?
C15 N11 C11 . . 121.9(3) ?
N11 C11 C12 . . 118.1(3) ?
N11 C11 C16 . . 116.8(3) ?
C12 C11 C16 . . 125.0(3) ?
C11 C12 H12 . . 119.4 ?
C13 C12 C11 . . 121.2(3) ?
C13 C12 H12 . . 119.4 ?
C12 C13 H13 . . 120.8 ?
C12 C13 C14 . . 118.4(3) ?
C14 C13 H13 . . 120.8 ?
C13 C14 H14 . . 119.7 ?
C15 C14 C13 . . 120.6(3) ?
C15 C14 H14 . . 119.7 ?
N11 C15 C14 . . 119.7(3) ?
N11 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
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 ?
N21 O21 Co1 . . 121.76(17) y
O21 N21 C21 . . 121.3(3) ?
O21 N21 C25 . . 118.7(3) ?
C25 N21 C21 . . 120.0(3) ?
N21 C21 C22 . . 117.2(3) ?
N21 C21 C26 . . 120.6(4) ?
C22 C21 C26 . . 122.3(4) ?
C21 C22 H22 . . 119.1 ?
C23 C22 C21 . . 121.9(4) ?
C23 C22 H22 . . 119.1 ?
C22 C23 H23 . . 120.7 ?
C22 C23 C24 . . 118.6(4) ?
C24 C23 H23 . . 120.7 ?
C23 C24 H24 . . 119.2 ?
C23 C24 C25 . . 121.5(4) ?
C25 C24 H24 . . 119.2 ?
N21 C25 C24 . . 120.7(3) ?
N21 C25 H25 . . 119.6 ?
C24 C25 H25 . . 119.6 ?
C21 C26 H26A . . 109.5 ?
C21 C26 H26B . . 109.5 ?
C21 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N31 O31 Co1 . . 120.96(15) y
O31 N31 C31 . . 119.5(2) ?
O31 N31 C35 . . 118.6(2) ?
C31 N31 C35 . . 121.7(2) ?
N31 C31 C32 . . 118.5(3) ?
N31 C31 C36 . . 117.2(3) ?
C32 C31 C36 . . 124.3(3) ?
C31 C32 H32 . . 119.4 ?
C33 C32 C31 . . 121.2(3) ?
C33 C32 H32 . . 119.4 ?
C32 C33 H33 . . 120.7 ?
C32 C33 C34 . . 118.7(3) ?
C34 C33 H33 . . 120.7 ?
C33 C34 H34 . . 120.2 ?
C35 C34 C33 . . 119.6(3) ?
C35 C34 H34 . . 120.2 ?
N31 C35 C34 . . 120.4(3) ?
N31 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C31 C36 H36A . . 109.5 ?
C31 C36 H36B . . 109.5 ?
C31 C36 H36C . . 109.5 ?
H36A C36 H36B . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
N41 O41 Co1 . . 124.68(19) y
O41 N41 C41 . . 119.5(3) ?
O41 N41 C45 . . 118.9(3) ?
C41 N41 C45 . . 121.6(3) ?
N41 C41 C42 . . 118.8(3) ?
N41 C41 C46 . . 118.2(3) ?
C42 C41 C46 . . 123.0(3) ?
C41 C42 H42 . . 119.4 ?
C43 C42 C41 . . 121.2(3) ?
C43 C42 H42 . . 119.4 ?
C42 C43 H43 . . 120.8 ?
C42 C43 C44 . . 118.4(3) ?
C44 C43 H43 . . 120.8 ?
C43 C44 H44 . . 120.1 ?
C45 C44 C43 . . 119.7(3) ?
C45 C44 H44 . . 120.1 ?
N41 C45 C44 . . 120.2(3) ?
N41 C45 H45 . . 119.9 ?
C44 C45 H45 . . 119.9 ?
C41 C46 H46A . . 109.5 ?
C41 C46 H46B . . 109.5 ?
C41 C46 H46C . . 109.5 ?
H46A C46 H46B . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
N3 Co2 N4 . . 92.80(10) y
N3 Co2 O61 . . 85.67(9) y
N3 Co2 O71 . . 173.62(9) y
N3 Co2 O81 . . 95.39(9) y
O51 Co2 N3 . . 94.08(10) y
O51 Co2 N4 . . 88.66(10) y
O51 Co2 O61 . . 90.02(9) y
O51 Co2 O71 . . 84.49(9) y
O51 Co2 O81 . . 170.51(9) y
O61 Co2 N4 . . 177.90(9) y
O71 Co2 N4 . . 93.37(9) y
O71 Co2 O61 . . 88.12(8) y
O81 Co2 N4 . . 91.46(10) y
O81 Co2 O61 . . 90.12(8) y
O81 Co2 O71 . . 86.03(8) y
C3 N3 Co2 . . 167.6(2) y
N3 C3 Se3 . . 177.7(3) ?
C4 N4 Co2 . . 163.8(3) y
N4 C4 Se4 . . 178.5(3) ?
N51 O51 Co2 . . 123.32(18) y
O51 N51 C51 . . 118.8(2) ?
O51 N51 C55 . . 119.7(2) ?
C55 N51 C51 . . 121.5(3) ?
N51 C51 C52 . . 118.9(3) ?
N51 C51 C56 . . 116.8(3) ?
C52 C51 C56 . . 124.3(3) ?
C51 C52 H52 . . 119.4 ?
C51 C52 C53 . . 121.2(3) ?
C53 C52 H52 . . 119.4 ?
C52 C53 H53 . . 120.9 ?
C52 C53 C54 . . 118.2(3) ?
C54 C53 H53 . . 120.9 ?
C53 C54 H54 . . 120.0 ?
C55 C54 C53 . . 120.0(3) ?
C55 C54 H54 . . 120.0 ?
N51 C55 C54 . . 120.3(3) ?
N51 C55 H55 . . 119.9 ?
C54 C55 H55 . . 119.9 ?
C51 C56 H56A . . 109.5 ?
C51 C56 H56B . . 109.5 ?
C51 C56 H56C . . 109.5 ?
H56A C56 H56B . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
N61 O61 Co2 . . 123.03(16) y
O61 N61 C61 . . 119.2(3) ?
O61 N61 C65 . . 119.8(2) ?
C65 N61 C61 . . 121.0(3) ?
N61 C61 C62 . . 118.5(3) ?
N61 C61 C66 . . 117.1(3) ?
C62 C61 C66 . . 124.4(3) ?
C61 C62 H62 . . 119.2 ?
C63 C62 C61 . . 121.7(3) ?
C63 C62 H62 . . 119.2 ?
C62 C63 H63 . . 120.7 ?
C62 C63 C64 . . 118.5(3) ?
C64 C63 H63 . . 120.7 ?
C63 C64 H64 . . 120.4 ?
C65 C64 C63 . . 119.3(3) ?
C65 C64 H64 . . 120.4 ?
N61 C65 C64 . . 120.8(3) ?
N61 C65 H65 . . 119.6 ?
C64 C65 H65 . . 119.6 ?
C61 C66 H66A . . 109.5 ?
C61 C66 H66B . . 109.5 ?
C61 C66 H66C . . 109.5 ?
H66A C66 H66B . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
N71 O71 Co2 . . 120.08(16) y
O71 N71 C71 . . 119.4(2) ?
O71 N71 C75 . . 118.8(2) ?
C75 N71 C71 . . 121.7(3) ?
N71 C71 C72 . . 118.0(3) ?
N71 C71 C76 . . 117.5(3) ?
C72 C71 C76 . . 124.4(3) ?
C71 C72 H72 . . 119.4 ?
C73 C72 C71 . . 121.2(3) ?
C73 C72 H72 . . 119.4 ?
C72 C73 H73 . . 120.5 ?
C72 C73 C74 . . 118.9(3) ?
C74 C73 H73 . . 120.5 ?
C73 C74 H74 . . 120.3 ?
C75 C74 C73 . . 119.5(3) ?
C75 C74 H74 . . 120.3 ?
N71 C75 C74 . . 120.7(3) ?
N71 C75 H75 . . 119.6 ?
C74 C75 H75 . . 119.6 ?
C71 C76 H76A . . 109.5 ?
C71 C76 H76B . . 109.5 ?
C71 C76 H76C . . 109.5 ?
H76A C76 H76B . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
N81 O81 Co2 . . 124.24(16) y
O81 N81 C81 . . 118.0(2) ?
O81 N81 C85 . . 119.8(2) ?
C85 N81 C81 . . 122.1(3) ?
N81 C81 C82 . . 117.7(3) ?
N81 C81 C86 . . 117.0(3) ?
C82 C81 C86 . . 125.4(3) ?
C81 C82 H82 . . 119.3 ?
C83 C82 C81 . . 121.5(3) ?
C83 C82 H82 . . 119.3 ?
C82 C83 H83 . . 120.5 ?
C82 C83 C84 . . 119.1(3) ?
C84 C83 H83 . . 120.5 ?
C83 C84 H84 . . 120.5 ?
C85 C84 C83 . . 119.0(3) ?
C85 C84 H84 . . 120.5 ?
N81 C85 C84 . . 120.6(3) ?
N81 C85 H85 . . 119.7 ?
C84 C85 H85 . . 119.7 ?
C81 C86 H86A . . 109.5 ?
C81 C86 H86B . . 109.5 ?
C81 C86 H86C . . 109.5 ?
H86A C86 H86B . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 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 . 2.105(3) y
Co1 N2 . 2.096(3) y
Co1 O11 . 2.104(2) y
Co1 O21 . 2.081(2) y
Co1 O31 . 2.103(2) y
Co1 O41 . 2.086(2) y
N1 C1 . 1.149(4) ?
C1 Se1 . 1.805(3) ?
N2 C2 . 1.157(4) ?
C2 Se2 . 1.798(3) ?
O11 N11 . 1.325(3) ?
N11 C11 . 1.370(4) ?
N11 C15 . 1.352(4) ?
C11 C12 . 1.380(4) ?
C11 C16 . 1.493(5) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.380(5) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.383(5) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.369(4) ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
O21 N21 . 1.322(3) ?
N21 C21 . 1.370(5) ?
N21 C25 . 1.344(4) ?
C21 C22 . 1.426(6) ?
C21 C26 . 1.444(6) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.334(7) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.341(6) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.371(5) ?
C25 H25 . 0.9500 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
O31 N31 . 1.330(3) ?
N31 C31 . 1.354(4) ?
N31 C35 . 1.359(3) ?
C31 C32 . 1.386(4) ?
C31 C36 . 1.488(4) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.379(4) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.392(4) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.373(4) ?
C35 H35 . 0.9500 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
O41 N41 . 1.338(3) ?
N41 C41 . 1.347(4) ?
N41 C45 . 1.364(4) ?
C41 C42 . 1.386(4) ?
C41 C46 . 1.490(5) ?
C42 H42 . 0.9500 ?
C42 C43 . 1.382(5) ?
C43 H43 . 0.9500 ?
C43 C44 . 1.392(6) ?
C44 H44 . 0.9500 ?
C44 C45 . 1.376(5) ?
C45 H45 . 0.9500 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
Co2 N3 . 2.096(3) y
Co2 N4 . 2.115(3) y
Co2 O51 . 2.092(2) y
Co2 O61 . 2.109(2) y
Co2 O71 . 2.102(2) y
Co2 O81 . 2.098(2) y
N3 C3 . 1.150(4) ?
C3 Se3 . 1.806(3) ?
N4 C4 . 1.155(4) ?
C4 Se4 . 1.805(3) ?
O51 N51 . 1.330(3) ?
N51 C51 . 1.361(4) ?
N51 C55 . 1.350(4) ?
C51 C52 . 1.374(4) ?
C51 C56 . 1.495(4) ?
C52 H52 . 0.9500 ?
C52 C53 . 1.384(4) ?
C53 H53 . 0.9500 ?
C53 C54 . 1.391(5) ?
C54 H54 . 0.9500 ?
C54 C55 . 1.371(5) ?
C55 H55 . 0.9500 ?
C56 H56A . 0.9800 ?
C56 H56B . 0.9800 ?
C56 H56C . 0.9800 ?
O61 N61 . 1.332(3) ?
N61 C61 . 1.353(4) ?
N61 C65 . 1.351(4) ?
C61 C62 . 1.383(5) ?
C61 C66 . 1.485(6) ?
C62 H62 . 0.9500 ?
C62 C63 . 1.366(6) ?
C63 H63 . 0.9500 ?
C63 C64 . 1.385(5) ?
C64 H64 . 0.9500 ?
C64 C65 . 1.376(4) ?
C65 H65 . 0.9500 ?
C66 H66A . 0.9800 ?
C66 H66B . 0.9800 ?
C66 H66C . 0.9800 ?
O71 N71 . 1.333(3) ?
N71 C71 . 1.362(4) ?
N71 C75 . 1.353(4) ?
C71 C72 . 1.391(4) ?
C71 C76 . 1.483(4) ?
C72 H72 . 0.9500 ?
C72 C73 . 1.380(4) ?
C73 H73 . 0.9500 ?
C73 C74 . 1.384(4) ?
C74 H74 . 0.9500 ?
C74 C75 . 1.373(4) ?
C75 H75 . 0.9500 ?
C76 H76A . 0.9800 ?
C76 H76B . 0.9800 ?
C76 H76C . 0.9800 ?
O81 N81 . 1.340(3) ?
N81 C81 . 1.358(4) ?
N81 C85 . 1.351(4) ?
C81 C82 . 1.387(5) ?
C81 C86 . 1.491(5) ?
C82 H82 . 0.9500 ?
C82 C83 . 1.377(5) ?
C83 H83 . 0.9500 ?
C83 C84 . 1.387(5) ?
C84 H84 . 0.9500 ?
C84 C85 . 1.375(4) ?
C85 H85 . 0.9500 ?
C86 H86A . 0.9800 ?
C86 H86B . 0.9800 ?
C86 H86C . 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
C15 H15 O21 . 0.95 2.36 3.158(4) 141
C26 H26C O11 . 0.98 2.49 3.367(5) 149
C35 H35 Se1 1_655 0.95 2.96 3.748(3) 141
C36 H36C O11 . 0.98 2.55 3.281(4) 131
C42 H42 Se3 3_666 0.95 2.87 3.811(4) 171
C52 H52 Se2 3_565 0.95 3.05 3.926(3) 153
C55 H55 O61 . 0.95 2.45 3.245(4) 141
C56 H56B Se2 3_565 0.98 3.02 3.933(3) 156
C65 H65 O81 . 0.95 2.40 3.140(4) 135
C66 H66A Se2 1_455 0.98 3.14 3.807(5) 126
C75 H75 Se3 1_655 0.95 2.95 3.726(3) 140
C75 H75 O81 . 0.95 2.62 3.075(3) 110
C76 H76C O51 . 0.98 2.61 3.354(4) 133
C86 H86B Se1 3_666 0.98 3.14 4.109(4) 169
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 . . . . 151.0(2) ?
Co1 O11 N11 C15 . . . . -31.1(4) ?
Co1 O21 N21 C21 . . . . -99.2(3) ?
Co1 O21 N21 C25 . . . . 82.3(3) ?
Co1 O31 N31 C31 . . . . -95.3(2) ?
Co1 O31 N31 C35 . . . . 88.6(3) ?
Co1 O41 N41 C41 . . . . -117.7(3) ?
Co1 O41 N41 C45 . . . . 63.6(4) ?
O11 N11 C11 C12 . . . . 175.4(3) ?
O11 N11 C11 C16 . . . . -5.4(4) ?
O11 N11 C15 C14 . . . . -177.4(3) ?
N11 C11 C12 C13 . . . . 3.0(5) ?
C11 N11 C15 C14 . . . . 0.3(4) ?
C11 C12 C13 C14 . . . . -1.6(5) ?
C12 C13 C14 C15 . . . . -0.5(5) ?
C13 C14 C15 N11 . . . . 1.1(5) ?
C15 N11 C11 C12 . . . . -2.4(4) ?
C15 N11 C11 C16 . . . . 176.8(3) ?
C16 C11 C12 C13 . . . . -176.1(3) ?
O21 N21 C21 C22 . . . . -174.0(3) ?
O21 N21 C21 C26 . . . . 4.8(5) ?
O21 N21 C25 C24 . . . . 175.0(3) ?
N21 C21 C22 C23 . . . . -2.6(5) ?
C21 N21 C25 C24 . . . . -3.5(5) ?
C21 C22 C23 C24 . . . . -0.4(6) ?
C22 C23 C24 C25 . . . . 1.5(6) ?
C23 C24 C25 N21 . . . . 0.4(6) ?
C25 N21 C21 C22 . . . . 4.5(4) ?
C25 N21 C21 C26 . . . . -176.7(3) ?
C26 C21 C22 C23 . . . . 178.6(4) ?
O31 N31 C31 C32 . . . . -177.0(2) ?
O31 N31 C31 C36 . . . . 0.1(4) ?
O31 N31 C35 C34 . . . . 176.7(2) ?
N31 C31 C32 C33 . . . . 0.8(4) ?
C31 N31 C35 C34 . . . . 0.7(4) ?
C31 C32 C33 C34 . . . . -0.2(4) ?
C32 C33 C34 C35 . . . . -0.2(4) ?
C33 C34 C35 N31 . . . . -0.1(4) ?
C35 N31 C31 C32 . . . . -1.1(4) ?
C35 N31 C31 C36 . . . . 176.1(3) ?
C36 C31 C32 C33 . . . . -176.2(3) ?
O41 N41 C41 C42 . . . . -177.2(3) ?
O41 N41 C41 C46 . . . . 2.4(5) ?
O41 N41 C45 C44 . . . . 178.6(3) ?
N41 C41 C42 C43 . . . . -1.8(6) ?
C41 N41 C45 C44 . . . . 0.0(6) ?
C41 C42 C43 C44 . . . . 0.8(7) ?
C42 C43 C44 C45 . . . . 0.5(7) ?
C43 C44 C45 N41 . . . . -1.0(6) ?
C45 N41 C41 C42 . . . . 1.4(5) ?
C45 N41 C41 C46 . . . . -179.0(3) ?
C46 C41 C42 C43 . . . . 178.6(4) ?
Co2 O51 N51 C51 . . . . 128.0(2) ?
Co2 O51 N51 C55 . . . . -53.5(4) ?
Co2 O61 N61 C61 . . . . -115.5(3) ?
Co2 O61 N61 C65 . . . . 66.0(3) ?
Co2 O71 N71 C71 . . . . -95.9(3) ?
Co2 O71 N71 C75 . . . . 88.0(3) ?
Co2 O81 N81 C81 . . . . -125.5(2) ?
Co2 O81 N81 C85 . . . . 57.2(3) ?
O51 N51 C51 C52 . . . . 177.0(3) ?
O51 N51 C51 C56 . . . . -2.7(4) ?
O51 N51 C55 C54 . . . . -178.2(3) ?
N51 C51 C52 C53 . . . . 1.8(5) ?
C51 N51 C55 C54 . . . . 0.2(5) ?
C51 C52 C53 C54 . . . . -0.8(5) ?
C52 C53 C54 C55 . . . . -0.4(5) ?
C53 C54 C55 N51 . . . . 0.7(5) ?
C55 N51 C51 C52 . . . . -1.5(5) ?
C55 N51 C51 C56 . . . . 178.8(3) ?
C56 C51 C52 C53 . . . . -178.5(3) ?
O61 N61 C61 C62 . . . . -175.1(3) ?
O61 N61 C61 C66 . . . . 5.1(5) ?
O61 N61 C65 C64 . . . . 174.1(3) ?
N61 C61 C62 C63 . . . . 0.1(6) ?
C61 N61 C65 C64 . . . . -4.3(5) ?
C61 C62 C63 C64 . . . . -2.5(6) ?
C62 C63 C64 C65 . . . . 1.7(5) ?
C63 C64 C65 N61 . . . . 1.7(5) ?
C65 N61 C61 C62 . . . . 3.4(5) ?
C65 N61 C61 C66 . . . . -176.5(4) ?
C66 C61 C62 C63 . . . . 179.9(5) ?
O71 N71 C71 C72 . . . . -176.0(2) ?
O71 N71 C71 C76 . . . . 1.0(4) ?
O71 N71 C75 C74 . . . . 175.7(3) ?
N71 C71 C72 C73 . . . . 0.2(4) ?
C71 N71 C75 C74 . . . . -0.3(4) ?
C71 C72 C73 C74 . . . . -0.1(5) ?
C72 C73 C74 C75 . . . . -0.2(5) ?
C73 C74 C75 N71 . . . . 0.4(5) ?
C75 N71 C71 C72 . . . . 0.0(4) ?
C75 N71 C71 C76 . . . . 176.9(3) ?
C76 C71 C72 C73 . . . . -176.5(3) ?
O81 N81 C81 C82 . . . . 179.9(3) ?
O81 N81 C81 C86 . . . . -0.2(4) ?
O81 N81 C85 C84 . . . . 179.9(3) ?
N81 C81 C82 C83 . . . . 1.2(5) ?
C81 N81 C85 C84 . . . . 2.7(4) ?
C81 C82 C83 C84 . . . . 0.7(6) ?
C82 C83 C84 C85 . . . . -0.9(5) ?
C83 C84 C85 N81 . . . . -0.7(4) ?
C85 N81 C81 C82 . . . . -2.9(5) ?
C85 N81 C81 C86 . . . . 177.0(3) ?
C86 C81 C82 C83 . . . . -178.7(4) ?