#------------------------------------------------------------------------------
#$Date: 2026-04-17 01:02:40 +0200 (Fri, 17 Apr 2026) $
#$Revision: 305560 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/08/7720878.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720878
loop_
_publ_author_name
'Beyer, Jooris'
'Böhme, Michael'
'Rams, Michał'
'Nather, Christian'
'Plass, Winfried'
_publ_section_title
;
 Disentangling anisotropy and exchange in Co(NCX)₂ (X = S, Se)
 chains via THz-EPR spectroscopy
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00621C
_journal_year                    2026
_chemical_formula_moiety         'C12 H10 Co N4 Se2'
_chemical_formula_sum            'C12 H10 Co N4 Se2'
_chemical_formula_weight         427.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-27
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2026-01-15 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.925(2)
_cell_angle_beta                 97.808(2)
_cell_angle_gamma                112.002(2)
_cell_formula_units_Z            3
_cell_length_a                   7.7633(2)
_cell_length_b                   8.9175(2)
_cell_length_c                   16.6894(3)
_cell_measurement_reflns_used    8170
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.2040
_cell_measurement_theta_min      5.4160
_cell_volume                     1046.27(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_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  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -12.00   0.50    3.09    --    0.00 -57.00-150.00  132
  2  ω    -65.00 -39.00   0.50    3.09    --    0.00 178.00-150.00   52
  3  ω     18.00  45.00   0.50    3.09    --    0.00 -99.00 -90.00   54
  4  ω      2.00  28.00   0.50    3.09    --    0.00 -99.00  90.00   52
  5  ω     -4.00  21.00   0.50    3.09    --    0.00 -57.00-150.00   50
  6  ω    -22.00  14.00   0.50   12.34    --  -66.39  15.00 120.00   72
  7  ω    -27.00   2.00   0.50   12.34    --  -66.39  30.00-120.00   58
  8  ω   -157.00 -58.00   0.50   12.34    --  -66.39   0.00 120.00  198
  9  ω    -24.00   6.00   0.50   12.34    --  -66.39  15.00 -30.00   60
 10  ω    -35.00   3.00   0.50   12.34    --  -66.39  30.00-180.00   76
 11  ω    -17.00  13.00   0.50   12.34    --  -66.39  15.00-150.00   60
 12  ω    -55.00  14.00   0.50   12.34    --  -66.39   0.00 120.00  138
 13  ω    106.00 142.00   0.50   12.34    --   66.39 125.00-150.00   72
 14  ω    -10.00  22.00   0.50   12.34    --   66.39 -15.00-180.00   64
 15  ω     37.00 112.00   0.50   12.34    --   66.39-125.00 -90.00  150
 16  ω    -19.00  32.00   0.50   12.34    --   66.39 -30.00 -30.00  102
 17  ω     53.00 102.00   0.50   12.34    --   66.39-125.00-180.00   98
 18  ω     35.00  60.00   0.50   12.34    --   66.39-125.00  30.00   50
 19  ω    -57.00 -32.00   0.50   10.00    -- -105.75  50.00 -60.00   50
 20  ω    -58.00 -23.00   0.50   10.00    -- -105.75 111.00-120.00   70
 21  ω    -56.00 -26.00   0.50   10.00    -- -105.75  50.00 120.00   60
 22  ω    -68.00 -24.00   0.50   10.00    -- -105.75 111.00   0.00   88
 23  ω    -54.00 -28.00   0.50   10.00    -- -105.75  50.00-150.00   52
 24  ω    -64.00 -38.00   0.50   10.00    -- -105.75  64.00  30.00   52
 25  ω    -55.00 -28.00   0.50   10.00    -- -105.75  50.00   0.00   54
 26  ω    -57.00 -31.00   0.50   10.00    -- -105.75  50.00  90.00   52
 27  ω    -52.00 -25.00   0.50   10.00    -- -105.75  50.00-180.00   54
 28  ω    -75.00 -30.00   0.50   10.00    -- -105.75  64.00-150.00   90
 29  ω    -57.00 -29.00   0.50   10.00    -- -105.75  50.00 -90.00   56
 30  ω     53.00 107.00   0.50   10.00    --  127.25-111.00  60.00  108
 31  ω    139.00 170.00   0.50   10.00    --  127.25  50.00 -30.00   62
 32  ω     93.00 133.00   0.50   10.00    --  127.25  50.00 -30.00   80
 33  ω     94.00 136.00   0.50   10.00    --  127.25  50.00-120.00   84
 34  ω     58.00 108.00   0.50   10.00    --  127.25-111.00 150.00  100
 35  ω     51.00  90.00   0.50   10.00    --  127.25   0.00  60.00   78
 36  ω     82.00 108.00   0.50   10.00    --  127.25-111.00 -60.00   52
 37  ω     47.00 103.00   0.50   10.00    --  127.25 -77.00 -30.00  112
 38  ω     54.00 100.00   0.50   10.00    --  127.25 -92.00 -60.00   92
 39  ω     49.00 107.00   0.50   10.00    --  127.25-111.00-150.00  116
 40  ω     58.00  96.00   0.50   10.00    --  127.25-111.00 120.00   76
 41  ω    134.00 174.00   0.50   10.00    --  127.25  38.00  90.00   80
 42  ω     55.00  81.00   0.50   10.00    --  127.25 -77.00-120.00   52
 43  ω     58.00  96.00   0.50   10.00    --  127.25 -92.00   0.00   76
 44  ω     82.00 108.00   0.50   10.00    --  127.25-111.00 -30.00   52
 45  ω     45.00  70.00   0.50   10.00    --  127.25-111.00 -30.00   50
 46  ω    152.00 178.00   0.50   10.00    --  127.25  77.00-180.00   52
 47  ω     86.00 116.00   0.50   10.00    --  127.25  38.00  90.00   60
 48  ω    102.00 166.00   0.50   10.00    --  127.25  50.00   0.00  128
 49  ω    103.00 170.00   0.50   10.00    --  127.25 111.00-150.00  134
 50  ω     90.00 122.00   0.50   10.00    --  127.25  77.00-180.00   64
 51  ω     45.00  97.00   0.50   10.00    --  127.25-111.00-180.00  104
 52  ω     45.00 101.00   0.50   10.00    --  127.25-111.00-120.00  112
 53  ω    143.00 178.00   0.50   10.00    --  127.25  64.00 -90.00   70
 54  ω     61.00  98.00   0.50   10.00    --  127.25-111.00 -90.00   74
 55  ω     76.00 107.00   0.50   10.00    --  127.25-111.00  30.00   62
 56  ω     67.00 108.00   0.50   10.00    --  127.25-111.00  90.00   82
 57  ω    104.00 147.00   0.50   10.00    --  127.25 111.00-120.00   86
 58  ω     97.00 134.00   0.50   10.00    --  127.25  64.00 -90.00   74
 59  ω    110.00 167.00   0.50   10.00    --  127.25   0.00  60.00  114
 60  ω     -1.00  24.00   0.50    3.09    --    0.00 -99.00 120.00   50
 61  ω     15.00  43.00   0.50    3.09    --    0.00 -99.00-120.00   56
 62  ω    -10.00  16.00   0.50   12.34    --  -66.39  15.00-180.00   52
 63  ω    -19.00  14.00   0.50   12.34    --  -66.39  15.00 150.00   66
 64  ω     69.00  95.00   0.50   12.34    --   66.39  61.00-180.00   52
 65  ω    116.00 143.00   0.50   12.34    --   66.39  61.00-180.00   54
 66  ω     66.00 103.00   0.50   12.34    --   66.39 -95.00 -90.00   74
 67  ω     21.00  47.00   0.50   12.34    --   66.39 -95.00 -90.00   52
 68  ω    -59.00 -29.00   0.50   10.00    -- -105.75  64.00 150.00   60
 69  ω     75.00 116.00   0.50   10.00    --  127.25 178.00 -30.00   82
 70  ω     56.00  98.00   0.50   10.00    --  127.25 -77.00  30.00   84
 71  ω    147.00 173.00   0.50   10.00    --  127.25  77.00-120.00   52
 72  ω     43.00  69.00   0.50   10.00    --  127.25 -92.00 -30.00   52
 73  ω     50.00  76.00   0.50   10.00    --  127.25-111.00 120.00   52
 74  ω     89.00 115.00   0.50   10.00    --  127.25  77.00-120.00   52
 75  ω     72.00  98.00   0.50   10.00    --  127.25 -92.00-150.00   52
 76  ω    153.00 178.00   0.50   10.00    --  127.25  77.00 150.00   50
 77  ω     42.00  68.00   0.50   10.00    --  127.25 -92.00-150.00   52
 78  ω     69.00  95.00   0.50   10.00    --  127.25 -77.00-120.00   52
 79  ω     83.00 108.00   0.50   10.00    --  127.25-111.00 120.00   50
 80  ω     76.00 107.00   0.50   10.00    --  127.25-114.00  17.00   62
 81  ω     45.00  71.00   0.50   10.00    --  127.25-111.00 -60.00   52
 82  ω    102.00 128.00   0.50   10.00    --  127.25  77.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0655348000
_diffrn_orient_matrix_UB_12      0.1428098000
_diffrn_orient_matrix_UB_13      -0.0025768000
_diffrn_orient_matrix_UB_21      0.1545133000
_diffrn_orient_matrix_UB_22      0.0998903000
_diffrn_orient_matrix_UB_23      0.0753897000
_diffrn_orient_matrix_UB_31      0.1390734000
_diffrn_orient_matrix_UB_32      0.0731537000
_diffrn_orient_matrix_UB_33      -0.0569404000
_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  0.0171
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12936
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.779
_diffrn_reflns_theta_min         2.711
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_description       block
_exptl_crystal_F_000             615
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0327
_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/[σ²(Fo²)+(0.0552P)²+1.3025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4241
_reflns_number_total             4477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00621c2.cif
_cod_data_source_block           kse12
_cod_database_code               7720878
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C12H10N4Se2Co
_chemical_oxdiff_usercomment     'KSe12 Verzwillingt CoNCSePyridin'
_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.
;
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.546
_oxdiff_exptl_absorpt_empirical_full_min 0.733
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.32067(6) 0.32500(5) 0.33515(2) 0.01738(13) Uani 1 1 d . . . . .
Co2 Co 0.000000 0.000000 0.000000 0.01697(14) Uani 1 2 d S . P . .
N1 N 0.2895(3) 0.4489(3) 0.43951(15) 0.0218(5) Uani 1 1 d . . . . .
C1 C 0.2984(4) 0.5145(3) 0.50441(17) 0.0192(5) Uani 1 1 d . . . . .
Se1 Se 0.31480(4) 0.61924(3) 0.60546(2) 0.01959(10) Uani 1 1 d . . . . .
N2 N 0.3579(3) 0.1984(3) 0.23279(15) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.3648(4) 0.1475(3) 0.16726(18) 0.0202(5) Uani 1 1 d . . . . .
Se2 Se 0.37039(4) 0.06872(3) 0.06369(2) 0.01997(10) Uani 1 1 d . . . . .
N3 N -0.0501(3) 0.0872(3) 0.10933(15) 0.0207(5) Uani 1 1 d . . . . .
C3 C -0.0456(4) 0.1604(3) 0.17161(17) 0.0211(5) Uani 1 1 d . . . . .
Se3 Se -0.04050(4) 0.27275(3) 0.26904(2) 0.02019(10) Uani 1 1 d . . . . .
N11 N 0.4194(3) 0.5521(3) 0.28575(14) 0.0205(5) Uani 1 1 d . . . . .
C11 C 0.5303(4) 0.5758(3) 0.22923(17) 0.0251(5) Uani 1 1 d . . . . .
H11 H 0.567323 0.490118 0.210580 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5936(4) 0.7200(4) 0.19679(18) 0.0284(6) Uani 1 1 d . . . . .
H12 H 0.669202 0.731064 0.155791 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5446(4) 0.8474(4) 0.2251(2) 0.0294(6) Uani 1 1 d . . . . .
H13 H 0.587623 0.948010 0.204703 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4319(4) 0.8247(3) 0.28374(19) 0.0291(6) Uani 1 1 d . . . . .
H14 H 0.396638 0.910039 0.304610 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3709(4) 0.6764(3) 0.31173(17) 0.0269(6) Uani 1 1 d . . . . .
H15 H 0.290943 0.661402 0.351145 0.032 Uiso 1 1 calc R U . . .
N21 N 0.2177(3) 0.1045(3) 0.38820(14) 0.0209(5) Uani 1 1 d . . . . .
C21 C 0.2871(4) 0.1018(3) 0.46606(16) 0.0237(5) Uani 1 1 d . . . . .
H21 H 0.381596 0.199975 0.497794 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2273(4) -0.0374(3) 0.50229(17) 0.0263(6) Uani 1 1 d . . . . .
H22 H 0.280844 -0.034679 0.557378 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0881(4) -0.1807(4) 0.45667(19) 0.0278(6) Uani 1 1 d . . . . .
H23 H 0.044492 -0.278064 0.479789 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0141(4) -0.1788(3) 0.37692(18) 0.0279(6) Uani 1 1 d . . . . .
H24 H -0.082349 -0.274888 0.344404 0.034 Uiso 1 1 calc R U . . .
C25 C 0.0822(4) -0.0353(3) 0.34494(17) 0.0241(5) Uani 1 1 d . . . . .
H25 H 0.030812 -0.035510 0.289898 0.029 Uiso 1 1 calc R U . . .
N31 N 0.0759(3) 0.2408(3) -0.03345(14) 0.0201(5) Uani 1 1 d . . . . .
C31 C 0.0031(4) 0.2603(3) -0.10753(17) 0.0233(5) Uani 1 1 d . . . . .
H31 H -0.085170 0.165869 -0.144336 0.028 Uiso 1 1 calc R U . . .
C32 C 0.0507(4) 0.4113(3) -0.13275(18) 0.0272(6) Uani 1 1 d . . . . .
H32 H -0.004198 0.420011 -0.185606 0.033 Uiso 1 1 calc R U . . .
C33 C 0.1794(4) 0.5493(3) -0.07975(19) 0.0276(6) Uani 1 1 d . . . . .
H33 H 0.215659 0.654373 -0.095691 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2545(4) 0.5315(3) -0.00313(18) 0.0268(6) Uani 1 1 d . . . . .
H34 H 0.343048 0.624378 0.034542 0.032 Uiso 1 1 calc R U . . .
C35 C 0.1987(4) 0.3760(3) 0.01809(17) 0.0243(5) Uani 1 1 d . . . . .
H35 H 0.249461 0.364834 0.071167 0.029 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 Se1 93.86(7) . 2_666 ?
N1 Co1 N2 178.14(8) . . ?
N1 Co1 Se3 87.99(7) . . ?
N1 Co1 N11 89.95(9) . . ?
N1 Co1 N21 87.60(9) . . ?
Se1 Co1 Se3 177.402(18) 2_666 . ?
N2 Co1 Se1 84.58(7) . 2_666 ?
N2 Co1 Se3 93.61(7) . . ?
N2 Co1 N11 91.02(9) . . ?
N2 Co1 N21 91.45(9) . . ?
N11 Co1 Se1 88.86(6) . 2_666 ?
N11 Co1 Se3 89.31(6) . . ?
N21 Co1 Se1 92.01(6) . 2_666 ?
N21 Co1 Se3 89.89(6) . . ?
N21 Co1 N11 177.45(8) . . ?
Se2 Co2 Se2 180.0 . 2 ?
N3 Co2 Se2 93.15(7) 2 2 ?
N3 Co2 Se2 86.85(7) . 2 ?
N3 Co2 Se2 93.15(7) . . ?
N3 Co2 Se2 86.85(7) 2 . ?
N3 Co2 N3 180.0 2 . ?
N3 Co2 N31 90.37(9) . 2 ?
N3 Co2 N31 90.37(9) 2 . ?
N3 Co2 N31 89.63(9) . . ?
N3 Co2 N31 89.63(9) 2 2 ?
N31 Co2 Se2 90.96(6) . . ?
N31 Co2 Se2 89.04(6) . 2 ?
N31 Co2 Se2 90.96(6) 2 2 ?
N31 Co2 Se2 89.04(6) 2 . ?
N31 Co2 N31 180.0 2 . ?
C1 N1 Co1 168.4(2) . . ?
N1 C1 Se1 179.2(3) . . ?
C1 Se1 Co1 97.45(9) . 2_666 ?
C2 N2 Co1 166.1(2) . . ?
N2 C2 Se2 178.6(3) . . ?
C2 Se2 Co2 96.27(9) . . ?
C3 N3 Co2 167.0(2) . . ?
N3 C3 Se3 179.4(3) . . ?
C3 Se3 Co1 95.79(9) . . ?
C11 N11 Co1 122.36(19) . . ?
C11 N11 C15 117.2(2) . . ?
C15 N11 Co1 120.42(19) . . ?
N11 C11 C12 123.0(3) . . ?
C13 C12 C11 119.0(3) . . ?
C14 C13 C12 118.4(3) . . ?
C13 C14 C15 119.2(3) . . ?
N11 C15 C14 123.1(3) . . ?
C21 N21 Co1 121.10(18) . . ?
C21 N21 C25 117.3(2) . . ?
C25 N21 Co1 121.57(19) . . ?
N21 C21 C22 123.1(3) . . ?
C23 C22 C21 118.8(3) . . ?
C24 C23 C22 118.6(3) . . ?
C23 C24 C25 119.2(3) . . ?
N21 C25 C24 123.0(3) . . ?
C31 N31 Co2 120.85(18) . . ?
C35 N31 Co2 121.61(19) . . ?
C35 N31 C31 117.5(2) . . ?
N31 C31 C32 123.1(3) . . ?
C33 C32 C31 118.9(3) . . ?
C32 C33 C34 118.7(3) . . ?
C33 C34 C35 119.1(3) . . ?
N31 C35 C34 122.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.057(2) . ?
Co1 Se1 2.7055(5) 2_666 ?
Co1 N2 2.063(2) . ?
Co1 Se3 2.7149(5) . ?
Co1 N11 2.173(2) . ?
Co1 N21 2.160(2) . ?
Co2 Se2 2.7365(3) . ?
Co2 Se2 2.7365(3) 2 ?
Co2 N3 2.053(2) 2 ?
Co2 N3 2.053(2) . ?
Co2 N31 2.158(2) . ?
Co2 N31 2.158(2) 2 ?
N1 C1 1.157(4) . ?
C1 Se1 1.806(3) . ?
N2 C2 1.156(4) . ?
C2 Se2 1.810(3) . ?
N3 C3 1.158(4) . ?
C3 Se3 1.807(3) . ?
N11 C11 1.342(4) . ?
N11 C15 1.348(4) . ?
C11 C12 1.389(4) . ?
C12 C13 1.386(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.382(4) . ?
N21 C21 1.344(3) . ?
N21 C25 1.344(3) . ?
C21 C22 1.386(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.383(4) . ?
N31 C31 1.344(3) . ?
N31 C35 1.344(3) . ?
C31 C32 1.384(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.382(4) . ?
C34 C35 1.389(4) . ?
