# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kse12
_database_code_depnum_ccdc_archive 'CCDC 2523198'
loop_
_audit_author_name
_audit_author_address
'Christian Nather'
;University of Kiel
Germany
;
_audit_update_record             
;
2026-01-15 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_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)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Co N4 Se2'
_chemical_formula_sum            'C12 H10 Co N4 Se2'
_chemical_formula_weight         427.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H10N4Se2Co
_chemical_oxdiff_usercomment     'KSe12 Verzwillingt CoNCSePyridin'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7633(2)
_cell_length_b                   8.9175(2)
_cell_length_c                   16.6894(3)
_cell_angle_alpha                95.925(2)
_cell_angle_beta                 97.808(2)
_cell_angle_gamma                112.002(2)
_cell_volume                     1046.27(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    8170
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.2040
_cell_measurement_theta_min      5.4160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4241
_reflns_number_total             4477
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.099
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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) . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_in14f
_database_code_depnum_ccdc_archive 'CCDC 2523199'
loop_
_audit_author_name
_audit_author_address
'Christian Nather'
;University of Kiel
Germany
;
_audit_update_record             
;
2026-01-15 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_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)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Co N4 S2'
_chemical_formula_sum            'C12 H10 Co N4 S2'
_chemical_formula_weight         333.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H10CoN4S2
_chemical_oxdiff_usercomment     'In14F  Inke Co(SCN)2-(pyridine)2'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.50203(18)
_cell_length_b                   8.6022(2)
_cell_length_c                   15.5048(3)
_cell_angle_alpha                93.0193(17)
_cell_angle_beta                 96.3740(16)
_cell_angle_gamma                114.495(2)
_cell_volume                     1019.40(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5635
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      78.6830
_cell_measurement_theta_min      5.7630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65769
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             507
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9732
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.529
_diffrn_reflns_theta_min         2.885
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -60.00   0.50    6.00    --  -42.89 -57.00-120.00  104
  2  ω   -108.00 -15.00   0.50    6.00    --  -42.89 -77.00-150.00  186
  3  ω    -55.00 -25.00   0.50    6.00    --  -42.89 -57.00-120.00   60
  4  ω    -55.00 -20.00   0.50    6.00    --  -42.89 125.00 -60.00   70
  5  ω    -85.00 -13.00   0.50    6.00    --  -42.89 125.00 -30.00  144
  6  ω    -36.00  26.00   0.50    6.00    --   42.89 -19.00-120.00  124
  7  ω    -37.00  21.00   0.50    6.00    --   42.89 -19.00 120.00  116
  8  ω   -114.00 -72.00   0.50   28.00    --  -96.00 -30.00   0.00   84
  9  ω    -70.00 -41.00   0.50   28.00    --  -96.00  61.00-180.00   58
 10  ω    -50.00 -25.00   0.50   28.00    --  -96.00  45.00-150.00   50
 11  ω   -171.00-141.00   0.50   28.00    --  -96.00 -30.00   0.00   60
 12  ω    -49.00 -24.00   0.50   28.00    --  -96.00  45.00   0.00   50
 13  ω    -51.00 -26.00   0.50   28.00    --  -96.00  45.00 -60.00   50
 14  ω    -51.00 -22.00   0.50   28.00    --  -96.00  45.00 150.00   58
 15  ω    -84.00 -58.00   0.50   28.00    --  -96.00 125.00 -90.00   52
 16  ω     56.00  93.00   0.50   28.00    --  117.50 -77.00  90.00   74
 17  ω     56.00 102.00   0.50   28.00    --  117.50 -95.00 -60.00   92
 18  ω    106.00 165.00   0.50   28.00    --  117.50  45.00 120.00  118
 19  ω     95.00 162.00   0.50   28.00    --  117.50  45.00 -30.00  134
 20  ω     94.00 172.00   0.50   28.00    --  117.50  30.00-150.00  156
 21  ω     45.00 104.00   0.50   28.00    --  117.50-100.00  74.78  118
 22  ω     46.00 101.00   0.50   28.00    --  117.50-125.00  90.00  110
 23  ω     80.00 105.00   0.50   28.00    --  117.50 -95.00-150.00   50
 24  ω     45.00  70.00   0.50   28.00    --  117.50 -61.00-120.00   50
 25  ω     44.00  70.00   0.50   28.00    --  117.50 -61.00   0.00   52
 26  ω     51.00  98.00   0.50   28.00    --  117.50 -77.00-180.00   94
 27  ω     87.00 113.00   0.50   28.00    --  117.50  15.00   0.00   52
 28  ω     44.00  69.00   0.50   28.00    --  117.50 -61.00 120.00   50
 29  ω     96.00 145.00   0.50   28.00    --  117.50  61.00   0.00   98
 30  ω     43.00  74.00   0.50   28.00    --  117.50-100.00 111.60   62
 31  ω    137.00 163.00   0.50   28.00    --  117.50  61.00-120.00   52
 32  ω     99.00 135.00   0.50   28.00    --  117.50  61.00-120.00   72
 33  ω     46.00  71.00   0.50   28.00    --  117.50 -61.00 -60.00   50
 34  ω    136.00 161.00   0.50   28.00    --  117.50  61.00 -60.00   50
 35  ω     95.00 173.00   0.50   28.00    --  117.50  77.00  60.00  156
 36  ω     46.00 103.00   0.50   28.00    --  117.50 -95.00   0.00  114
 37  ω     94.00 131.00   0.50   28.00    --  117.50  30.00-120.00   74
 38  ω    136.00 167.00   0.50   28.00    --  117.50  30.00-120.00   62
 39  ω     57.00  93.00   0.50   28.00    --  117.50 -95.00-180.00   72
 40  ω     80.00 106.00   0.50   28.00    --  117.50-100.00 111.60   52
 41  ω     47.00  66.50   0.50   28.00    --  117.50 -95.00-120.00   39
;
_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      0.1279490000
_diffrn_orient_matrix_UB_12      0.0128544000
_diffrn_orient_matrix_UB_13      0.0815181000
_diffrn_orient_matrix_UB_21      0.0505743000
_diffrn_orient_matrix_UB_22      0.1940885000
_diffrn_orient_matrix_UB_23      0.0165512000
_diffrn_orient_matrix_UB_31      -0.1469241000
_diffrn_orient_matrix_UB_32      -0.0369099000
_diffrn_orient_matrix_UB_33      0.0565420000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3850
_reflns_number_total             4235
_reflns_odcompleteness_completeness 98.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.109
_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)+(0.0745P)²+0.1362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.17259(3) 0.17646(3) 0.66384(2) 0.01646(12) Uani 1 1 d . . . . .
Co2 Co 0.500000 0.500000 1.000000 0.01667(13) Uani 1 2 d S . P . .
N1 N 0.0366(2) 0.1899(2) 0.54837(11) 0.0200(3) Uani 1 1 d . . . . .
C1 C -0.0348(3) 0.1670(2) 0.47743(13) 0.0187(4) Uani 1 1 d . . . . .
S1 S -0.13782(6) 0.13196(6) 0.37711(3) 0.02004(13) Uani 1 1 d . . . . .
N2 N 0.3052(2) 0.1574(2) 0.77933(11) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.3623(2) 0.1656(2) 0.85205(13) 0.0191(4) Uani 1 1 d . . . . .
S2 S 0.44504(6) 0.18310(6) 0.95497(3) 0.02115(13) Uani 1 1 d . . . . .
N3 N 0.4055(2) 0.5331(2) 0.87775(11) 0.0197(3) Uani 1 1 d . . . . .
C3 C 0.3267(3) 0.5140(2) 0.80868(13) 0.0182(4) Uani 1 1 d . . . . .
S3 S 0.21640(7) 0.48664(6) 0.71075(3) 0.02102(13) Uani 1 1 d . . . . .
N11 N -0.0694(2) 0.0752(2) 0.71780(11) 0.0204(3) Uani 1 1 d . . . . .
C11 C -0.1020(2) -0.0410(2) 0.77539(12) 0.0264(4) Uani 1 1 d . . . . .
H11 H -0.014274 -0.078512 0.793573 0.032 Uiso 1 1 calc R U . . .
C12 C -0.2570(3) -0.1091(3) 0.80971(13) 0.0305(4) Uani 1 1 d . . . . .
H12 H -0.273962 -0.190119 0.851076 0.037 Uiso 1 1 calc R U . . .
C13 C -0.3868(3) -0.0576(2) 0.78302(14) 0.0292(4) Uani 1 1 d . . . . .
H13 H -0.494719 -0.102687 0.805428 0.035 Uiso 1 1 calc R U . . .
C14 C -0.3561(2) 0.0613(3) 0.72290(13) 0.0295(4) Uani 1 1 d . . . . .
H14 H -0.443123 0.098294 0.702629 0.035 Uiso 1 1 calc R U . . .
C15 C -0.1968(2) 0.1249(2) 0.69297(12) 0.0259(4) Uani 1 1 d . . . . .
H15 H -0.175825 0.208255 0.652662 0.031 Uiso 1 1 calc R U . . .
N21 N 0.4083(2) 0.2808(2) 0.60477(10) 0.0204(3) Uani 1 1 d . . . . .
C21 C 0.4131(2) 0.2202(2) 0.52392(12) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.310294 0.129325 0.493317 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5607(3) 0.2840(3) 0.48298(13) 0.0297(4) Uani 1 1 d . . . . .
H22 H 0.558748 0.238355 0.425535 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7105(3) 0.4153(3) 0.52744(14) 0.0297(4) Uani 1 1 d . . . . .
H23 H 0.814180 0.460335 0.501376 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7078(2) 0.4804(2) 0.61056(13) 0.0296(4) Uani 1 1 d . . . . .
H24 H 0.808898 0.571504 0.642350 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5546(2) 0.4098(2) 0.64619(12) 0.0252(4) Uani 1 1 d . . . . .
H25 H 0.552970 0.455187 0.703116 0.030 Uiso 1 1 calc R U . . .
N31 N 0.2411(2) 0.4148(2) 1.03448(10) 0.0197(3) Uani 1 1 d . . . . .
C31 C 0.2150(2) 0.4760(2) 1.11001(12) 0.0257(4) Uani 1 1 d . . . . .
H31 H 0.312767 0.561416 1.146952 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0522(3) 0.4210(3) 1.13707(13) 0.0295(4) Uani 1 1 d . . . . .
H32 H 0.039280 0.466825 1.191534 0.035 Uiso 1 1 calc R U . . .
C33 C -0.0907(3) 0.2981(3) 1.08322(14) 0.0312(4) Uani 1 1 d . . . . .
H33 H -0.203753 0.257952 1.100146 0.037 Uiso 1 1 calc R U . . .
C34 C -0.0671(2) 0.2345(3) 1.00443(14) 0.0305(4) Uani 1 1 d . . . . .
H34 H -0.163381 0.150047 0.966238 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1004(2) 0.2964(2) 0.98219(12) 0.0259(4) Uani 1 1 d . . . . .
H35 H 0.116313 0.253328 0.927737 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.0562(17) . ?
Co1 S1 2.5807(5) 2_556 ?
Co1 N2 2.0593(17) . ?
Co1 S3 2.5881(5) . ?
Co1 N11 2.1595(16) . ?
Co1 N21 2.1596(16) . ?
Co2 S2 2.6092(5) . ?
Co2 S2 2.6092(5) 2_667 ?
Co2 N3 2.0559(17) . ?
Co2 N3 2.0560(17) 2_667 ?
Co2 N31 2.1524(16) 2_667 ?
Co2 N31 2.1524(16) . ?
N1 C1 1.161(3) . ?
C1 S1 1.645(2) . ?
N2 C2 1.164(3) . ?
C2 S2 1.644(2) . ?
N3 C3 1.163(3) . ?
C3 S3 1.644(2) . ?
N11 C11 1.339(2) . ?
N11 C15 1.347(2) . ?
C11 C12 1.382(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.379(3) . ?
N21 C21 1.343(2) . ?
N21 C25 1.339(2) . ?
C21 C22 1.386(3) . ?
C22 C23 1.379(3) . ?
C23 C24 1.384(3) . ?
C24 C25 1.382(3) . ?
N31 C31 1.337(2) . ?
N31 C35 1.347(2) . ?
C31 C32 1.386(3) . ?
C32 C33 1.381(3) . ?
C33 C34 1.381(3) . ?
C34 C35 1.389(3) . ?

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 S1 95.10(5) . 2_556 ?
N1 Co1 N2 178.76(5) . . ?
N1 Co1 S3 87.30(5) . . ?
N1 Co1 N11 89.07(7) . . ?
N1 Co1 N21 88.31(6) . . ?
S1 Co1 S3 177.578(15) 2_556 . ?
N2 Co1 S1 83.87(5) . 2_556 ?
N2 Co1 S3 93.73(5) . . ?
N2 Co1 N11 90.24(6) . . ?
N2 Co1 N21 92.40(6) . . ?
N11 Co1 S1 90.12(4) . 2_556 ?
N11 Co1 S3 90.24(4) . . ?
N11 Co1 N21 177.31(5) . . ?
N21 Co1 S1 90.66(4) . 2_556 ?
N21 Co1 S3 89.08(4) . . ?
S2 Co2 S2 180.0 . 2_667 ?
N3 Co2 S2 86.24(5) . 2_667 ?
N3 Co2 S2 93.76(5) 2_667 2_667 ?
N3 Co2 S2 93.76(5) . . ?
N3 Co2 S2 86.24(5) 2_667 . ?
N3 Co2 N3 180.00(4) . 2_667 ?
N3 Co2 N31 89.16(6) . . ?
N3 Co2 N31 89.16(6) 2_667 2_667 ?
N3 Co2 N31 90.84(6) . 2_667 ?
N3 Co2 N31 90.84(6) 2_667 . ?
N31 Co2 S2 89.29(4) 2_667 . ?
N31 Co2 S2 89.29(4) . 2_667 ?
N31 Co2 S2 90.71(4) . . ?
N31 Co2 S2 90.71(4) 2_667 2_667 ?
N31 Co2 N31 180.0 . 2_667 ?
C1 N1 Co1 165.39(16) . . ?
N1 C1 S1 179.2(2) . . ?
C1 S1 Co1 99.56(7) . 2_556 ?
C2 N2 Co1 165.58(15) . . ?
N2 C2 S2 178.36(17) . . ?
C2 S2 Co2 98.82(7) . . ?
C3 N3 Co2 164.83(15) . . ?
N3 C3 S3 179.59(19) . . ?
C3 S3 Co1 98.73(7) . . ?
C11 N11 Co1 122.42(13) . . ?
C11 N11 C15 116.88(17) . . ?
C15 N11 Co1 120.69(13) . . ?
N11 C11 C12 123.27(17) . . ?
C13 C12 C11 119.08(18) . . ?
C12 C13 C14 118.47(18) . . ?
C15 C14 C13 118.78(17) . . ?
N11 C15 C14 123.51(17) . . ?
C21 N21 Co1 121.05(12) . . ?
C25 N21 Co1 121.76(13) . . ?
C25 N21 C21 117.19(16) . . ?
N21 C21 C22 123.16(17) . . ?
C23 C22 C21 118.59(18) . . ?
C22 C23 C24 119.11(18) . . ?
C25 C24 C23 118.45(18) . . ?
N21 C25 C24 123.51(18) . . ?
C31 N31 Co2 120.75(12) . . ?
C31 N31 C35 117.51(16) . . ?
C35 N31 Co2 121.73(13) . . ?
N31 C31 C32 123.23(17) . . ?
C33 C32 C31 118.64(18) . . ?
C32 C33 C34 119.12(18) . . ?
C33 C34 C35 118.64(18) . . ?
N31 C35 C34 122.85(18) . . ?

_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 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.693
