# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_CoBIM-1
_database_code_depnum_ccdc_archive 'CCDC 2203264'
loop_
_audit_author_name
_audit_author_address
'Dong Luo'
;Jinan University
China
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H8 Co N6 O'
_chemical_formula_weight         263.13

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'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   32.7620(3)
_cell_length_b                   32.7620(3)
_cell_length_c                   32.7620(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35165.1(10)
_cell_formula_units_Z            96
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5145
_cell_measurement_theta_min      3.8050
_cell_measurement_theta_max      64.8470

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             12768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    9.136
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21404
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            15378
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.304
_diffrn_reflns_theta_max         58.891
_diffrn_reflns_theta_full        58.891
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2116
_reflns_number_gt                1707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1378P)²+112.8233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2116
_refine_ls_number_parameters     153
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2315
_refine_ls_wR_factor_gt          0.2201
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C4A C 0.6064(12) -0.0202(7) 0.0114(3) 0.106(6) Uani 0.530(9) 1 d D U P A 1
H4A H 0.595565 -0.047072 0.013103 0.127 Uiso 0.530(9) 1 calc R U P A 1
N3A N 0.6181(5) -0.0040(4) 0.0460(4) 0.109(2) Uani 0.530(9) 1 d D U P A 1
N4A N 0.6383(7) 0.0322(5) 0.0427(4) 0.109(2) Uani 0.530(9) 1 d D U P A 1
C5A C 0.6520(16) 0.0447(10) 0.0790(5) 0.122(8) Uani 0.530(9) 1 d D U P A 1
H5A H 0.649085 0.028434 0.102823 0.146 Uiso 0.530(9) 1 calc R U P A 1
C4 C 0.6076(14) -0.0043(9) 0.0149(3) 0.106(6) Uani 0.470(9) 1 d D U P A 2
H4 H 0.592203 -0.024062 0.029601 0.127 Uiso 0.470(9) 1 calc R U P A 2
N3 N 0.6300(8) 0.0232(6) 0.0333(4) 0.109(2) Uani 0.470(9) 1 d D U P A 2
N4 N 0.6298(6) 0.0196(5) 0.0749(4) 0.109(2) Uani 0.470(9) 1 d D U P A 2
C5 C 0.6482(19) 0.0498(12) 0.0950(6) 0.122(8) Uani 0.470(9) 1 d D U P A 2
H5 H 0.645736 0.048475 0.123882 0.146 Uiso 0.470(9) 1 calc R U P A 2
Co1 Co 0.64990(3) 0.06810(3) -0.00285(3) 0.0593(5) Uani 1 1 d . . . . .
O1 O 0.7027(2) 0.0389(2) -0.0086(2) 0.128(2) Uani 1 1 d . . . . .
H1A H 0.722044 0.035059 0.010096 0.192 Uiso 1 1 d R U . . .
H1B H 0.712538 0.026671 -0.030701 0.192 Uiso 1 1 d R U . . .
N6 N 0.70704(14) 0.14074(15) 0.08358(15) 0.0598(12) Uani 1 1 d . . . . .
N2 N 0.59412(16) 0.00354(15) -0.09530(15) 0.0658(14) Uani 1 1 d . . . . .
N5 N 0.67297(16) 0.09933(17) 0.04148(17) 0.0694(14) Uani 1 1 d . . . . .
N1 N 0.62727(17) 0.03162(16) -0.04268(16) 0.0702(15) Uani 1 1 d . . . . .
C8 C 0.69411(17) 0.1335(2) 0.04480(19) 0.0648(16) Uani 1 1 d . . . . .
H8 H 0.699685 0.151145 0.022479 0.078 Uiso 1 1 calc R U . . .
C1 C 0.61864(19) 0.03355(18) -0.08199(19) 0.0633(16) Uani 1 1 d . . . . .
H1 H 0.628900 0.054385 -0.099356 0.076 Uiso 1 1 calc R U . . .
C2 C 0.5864(3) -0.0191(2) -0.0612(2) 0.086(2) Uani 1 1 d . . . . .
H2 H 0.569071 -0.042390 -0.059948 0.103 Uiso 1 1 calc R U . . .
C7 C 0.6924(2) 0.1099(2) 0.1057(2) 0.085(2) Uani 1 1 d . . . . .
H7 H 0.695860 0.106210 0.134217 0.102 Uiso 1 1 calc R U . . .
C6 C 0.6713(3) 0.0842(2) 0.0799(3) 0.089(2) Uani 1 1 d D . . . .
C3 C 0.6078(2) -0.0026(2) -0.0290(2) 0.080(2) Uani 1 1 d D . . . .


_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
C4A N3A 1.310(14) . ?
C4A C3 1.444(11) . ?
C4A H4A 0.9500 . ?
N3A N4A 1.362(13) . ?
N4A C5A 1.333(17) . ?
N4A Co1 1.939(13) . ?
C5A C6 1.445(11) . ?
C5A H5A 0.9500 . ?
C4 N3 1.310(16) . ?
C4 C3 1.441(11) . ?
C4 H4 0.9500 . ?
N3 N4 1.367(13) . ?
N3 Co1 1.998(15) . ?
N4 C5 1.333(17) . ?
C5 C6 1.447(11) . ?
C5 H5 0.9500 . ?
Co1 N1 1.918(5) . ?
Co1 N5 1.931(5) . ?
Co1 N6 1.959(5) 93_654 ?
Co1 O1 1.986(7) . ?
Co1 N2 1.993(5) 54_655 ?
O1 H1A 0.8898 . ?
O1 H1B 0.8883 . ?
N6 C7 1.333(8) . ?
N6 C8 1.360(8) . ?
N2 C1 1.343(7) . ?
N2 C2 1.365(8) . ?
N5 C8 1.321(8) . ?
N5 C6 1.353(9) . ?
N1 C1 1.320(8) . ?
N1 C3 1.367(8) . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?
C2 C3 1.379(10) . ?
C2 H2 0.9500 . ?
C7 C6 1.376(10) . ?
C7 H7 0.9500 . ?

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
N3A C4A C3 128.5(14) . . ?
N3A C4A H4A 115.8 . . ?
C3 C4A H4A 115.8 . . ?
C4A N3A N4A 115.2(13) . . ?
C5A N4A N3A 111.1(11) . . ?
C5A N4A Co1 115.7(9) . . ?
N3A N4A Co1 133.2(10) . . ?
N4A C5A C6 116.2(14) . . ?
N4A C5A H5A 121.9 . . ?
C6 C5A H5A 121.9 . . ?
N3 C4 C3 115.5(14) . . ?
N3 C4 H4 122.3 . . ?
C3 C4 H4 122.3 . . ?
C4 N3 N4 113.3(12) . . ?
C4 N3 Co1 114.7(10) . . ?
N4 N3 Co1 131.1(11) . . ?
C5 N4 N3 115.2(14) . . ?
N4 C5 C6 130.3(17) . . ?
N4 C5 H5 114.9 . . ?
C6 C5 H5 114.9 . . ?
N1 Co1 N5 173.2(2) . . ?
N1 Co1 N4A 94.0(4) . . ?
N5 Co1 N4A 79.6(4) . . ?
N1 Co1 N6 94.6(2) . 93_654 ?
N5 Co1 N6 91.8(2) . 93_654 ?
N4A Co1 N6 171.3(4) . 93_654 ?
N1 Co1 O1 88.4(3) . . ?
N5 Co1 O1 89.2(3) . . ?
N4A Co1 O1 87.1(8) . . ?
N6 Co1 O1 91.6(3) 93_654 . ?
N1 Co1 N2 89.5(2) . 54_655 ?
N5 Co1 N2 92.6(2) . 54_655 ?
N4A Co1 N2 90.2(8) . 54_655 ?
N6 Co1 N2 91.4(2) 93_654 54_655 ?
O1 Co1 N2 176.5(2) . 54_655 ?
N1 Co1 N3 79.6(4) . . ?
N5 Co1 N3 94.1(4) . . ?
N6 Co1 N3 174.1(4) 93_654 . ?
O1 Co1 N3 89.2(9) . . ?
N2 Co1 N3 87.6(9) 54_655 . ?
Co1 O1 H1A 128.6 . . ?
Co1 O1 H1B 127.6 . . ?
H1A O1 H1B 103.8 . . ?
C7 N6 C8 105.2(5) . . ?
C7 N6 Co1 127.9(5) . 71_666 ?
C8 N6 Co1 125.9(4) . 71_666 ?
C1 N2 C2 104.2(5) . . ?
C1 N2 Co1 128.7(4) . 60_656 ?
C2 N2 Co1 126.7(4) . 60_656 ?
C8 N5 C6 104.7(5) . . ?
C8 N5 Co1 135.8(5) . . ?
C6 N5 Co1 119.4(5) . . ?
C1 N1 C3 105.0(5) . . ?
C1 N1 Co1 135.8(4) . . ?
C3 N1 Co1 118.0(4) . . ?
N5 C8 N6 112.8(6) . . ?
N5 C8 H8 123.6 . . ?
N6 C8 H8 123.6 . . ?
N1 C1 N2 114.2(5) . . ?
N1 C1 H1 122.9 . . ?
N2 C1 H1 122.9 . . ?
N2 C2 C3 108.5(6) . . ?
N2 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
N6 C7 C6 108.1(6) . . ?
N6 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
N5 C6 C7 109.1(6) . . ?
N5 C6 C5A 109.0(10) . . ?
C7 C6 C5A 141.4(11) . . ?
N5 C6 C5 128.6(11) . . ?
C7 C6 C5 121.9(10) . . ?
N1 C3 C2 108.0(6) . . ?
N1 C3 C4 111.2(9) . . ?
C2 C3 C4 138.4(12) . . ?
N1 C3 C4A 130.0(9) . . ?
C2 C3 C4A 122.0(9) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4A N3A N4A -8(5) . . . . ?
C4A N3A N4A C5A -175(4) . . . . ?
C4A N3A N4A Co1 7(4) . . . . ?
N3A N4A C5A C6 -175(3) . . . . ?
Co1 N4A C5A C6 3(6) . . . . ?
C3 C4 N3 N4 -178(3) . . . . ?
C3 C4 N3 Co1 12(5) . . . . ?
C4 N3 N4 C5 -172(5) . . . . ?
Co1 N3 N4 C5 -5(5) . . . . ?
N3 N4 C5 C6 -6(8) . . . . ?
C6 N5 C8 N6 1.4(8) . . . . ?
Co1 N5 C8 N6 -173.6(4) . . . . ?
C7 N6 C8 N5 -1.4(7) . . . . ?
Co1 N6 C8 N5 168.1(4) 71_666 . . . ?
C3 N1 C1 N2 1.3(8) . . . . ?
Co1 N1 C1 N2 -165.0(5) . . . . ?
C2 N2 C1 N1 0.5(8) . . . . ?
Co1 N2 C1 N1 172.6(4) 60_656 . . . ?
C1 N2 C2 C3 -2.2(8) . . . . ?
Co1 N2 C2 C3 -174.5(5) 60_656 . . . ?
C8 N6 C7 C6 0.8(8) . . . . ?
Co1 N6 C7 C6 -168.4(5) 71_666 . . . ?
C8 N5 C6 C7 -0.8(9) . . . . ?
Co1 N5 C6 C7 175.2(5) . . . . ?
C8 N5 C6 C5A -175(3) . . . . ?
Co1 N5 C6 C5A 1(3) . . . . ?
C8 N5 C6 C5 172(4) . . . . ?
Co1 N5 C6 C5 -12(4) . . . . ?
N6 C7 C6 N5 0.0(9) . . . . ?
N6 C7 C6 C5A 171(4) . . . . ?
N6 C7 C6 C5 -174(3) . . . . ?
N4A C5A C6 N5 -3(5) . . . . ?
N4A C5A C6 C7 -173.7(19) . . . . ?
N4 C5 C6 N5 16(9) . . . . ?
N4 C5 C6 C7 -172(5) . . . . ?
C1 N1 C3 C2 -2.6(8) . . . . ?
Co1 N1 C3 C2 166.6(5) . . . . ?
C1 N1 C3 C4 -168(2) . . . . ?
Co1 N1 C3 C4 1(2) . . . . ?
C1 N1 C3 C4A 180(2) . . . . ?
Co1 N1 C3 C4A -11(3) . . . . ?
N2 C2 C3 N1 3.1(9) . . . . ?
N2 C2 C3 C4 163(3) . . . . ?
N2 C2 C3 C4A -179(2) . . . . ?
N3 C4 C3 N1 -9(4) . . . . ?
N3 C4 C3 C2 -168(2) . . . . ?
N3A C4A C3 N1 12(6) . . . . ?
N3A C4A C3 C2 -165(3) . . . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.085




####################################################################### 
# 
# 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_CoBIM-2
_database_code_depnum_ccdc_archive 'CCDC 2204131'
loop_
_audit_author_name
_audit_author_address
'Dong Luo'
;Jinan University
China
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Co2 N18'
_chemical_formula_weight         676.42

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_H-M_alt        'I m -3'
_space_group_name_Hall           '-I 2 2 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'

_cell_length_a                   23.6941(6)
_cell_length_b                   23.6941(6)
_cell_length_c                   23.6941(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13302.1(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1146
_cell_measurement_theta_min      3.7279
_cell_measurement_theta_max      64.1255

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             5472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    8.189
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83694
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            5829
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.731
_diffrn_reflns_theta_max         64.219
_diffrn_reflns_theta_full        64.219
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1984
_reflns_number_gt                956
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1984
_refine_ls_number_parameters     153
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.750000 0.250000 0.250000 0.0472(5) Uani 1 6 d S T P . .
Co2 Co 0.77954(5) 0.30021(5) 0.500000 0.0643(5) Uani 1 2 d S T P . .
C1 C 0.7557(2) 0.2797(2) 0.3776(2) 0.0614(14) Uani 1 1 d . . . . .
H1 H 0.722721 0.256780 0.382705 0.074 Uiso 1 1 d R U . . .
C2 C 0.8233(2) 0.3222(2) 0.3379(2) 0.0642(15) Uani 1 1 d . . . . .
H2 H 0.849056 0.336206 0.309916 0.077 Uiso 1 1 d R U . . .
C3 C 0.8272(2) 0.3316(2) 0.3949(2) 0.0668(16) Uani 1 1 d D U . . .
C5 C 0.8812(6) 0.2212(7) 0.500000 0.126(4) Uani 1 2 d S T P . .
H5 H 0.910462 0.249193 0.500000 0.151 Uiso 1 2 d R U P A .
C6 C 0.8388(7) 0.1401(6) 0.500000 0.128(4) Uani 1 2 d S T P . .
H6 H 0.832902 0.099971 0.500000 0.153 Uiso 1 2 d R U P A .
C7 C 0.7976(6) 0.1840(5) 0.500000 0.096(3) Uani 1 2 d DS T P A .
C4A C 0.8719(7) 0.3660(8) 0.4187(5) 0.0826(19) Uani 0.459(6) 1 d D U P A 1
H4AA H 0.897053 0.384115 0.392619 0.099 Uiso 0.459(6) 1 d R U P A 1
N3A N 0.8813(5) 0.3747(5) 0.4723(4) 0.0826(19) Uani 0.459(6) 1 d D U P A 1
C8A C 0.7401(8) 0.1701(11) 0.500000 0.112(3) Uani 0.459(6) 2 d DS TU P A 1
H8A H 0.733503 0.130581 0.500000 0.134 Uiso 0.459(6) 2 calc R U P A 1
N9A N 0.6916(9) 0.2012(9) 0.500000 0.112(3) Uani 0.459(6) 2 d DS TU P A 1
N10A N 0.7066(9) 0.2572(9) 0.500000 0.112(3) Uani 0.459(6) 2 d DS TU P A 1
C9A C 0.6619(11) 0.2905(7) 0.500000 0.112(3) Uani 0.459(6) 2 d DS TU P A 1
H9A H 0.624841 0.275165 0.500000 0.134 Uiso 0.459(6) 2 calc R U P A 1
C4B C 0.8614(6) 0.3561(7) 0.4374(4) 0.0826(19) Uani 0.541(6) 1 d D U P A 2
H4BA H 0.894630 0.377460 0.428334 0.099 Uiso 0.541(6) 1 d R U P A 2
N3B N 0.8458(3) 0.3480(4) 0.4892(4) 0.0826(19) Uani 0.541(6) 1 d D U P A 2
C8B C 0.7391(7) 0.1893(10) 0.500000 0.112(3) Uani 0.541(6) 2 d DS TU P A 2
H8B H 0.713457 0.158449 0.500000 0.134 Uiso 0.541(6) 2 calc R U P A 2
N10B N 0.6658(7) 0.2445(8) 0.500000 0.112(3) Uani 0.541(6) 2 d DS TU P A 2
N9B N 0.7235(7) 0.2445(9) 0.500000 0.112(3) Uani 0.541(6) 2 d DS TU P A 2
C9B C 0.6459(9) 0.2959(7) 0.500000 0.112(3) Uani 0.541(6) 2 d DS TU P A 2
H9B H 0.605780 0.296952 0.500000 0.134 Uiso 0.541(6) 2 calc R U P A 2
C10 C 0.6705(5) 0.3505(5) 0.500000 0.087(3) Uani 1 2 d DS T P . .
C11 C 0.6426(4) 0.4014(6) 0.500000 0.107(3) Uani 1 2 d S T P A .
H11 H 0.602838 0.406292 0.500000 0.128 Uiso 1 2 calc R U P . .
C12 C 0.7324(4) 0.4164(6) 0.500000 0.082(3) Uani 1 2 d S T P . .
H12 H 0.767493 0.435840 0.500000 0.098 Uiso 1 2 calc R U P A .
N1 N 0.77771(19) 0.28951(17) 0.32667(17) 0.0541(11) Uani 1 1 d . . . . .
N2 N 0.7837(2) 0.3028(2) 0.41964(17) 0.0655(13) Uani 1 1 d . . . . .
N5 N 0.8911(6) 0.1672(6) 0.500000 0.159(5) Uani 1 2 d S T P A .
N6 N 0.8251(5) 0.2335(4) 0.500000 0.098(3) Uani 1 2 d S T P A .
N7 N 0.7286(3) 0.3614(3) 0.500000 0.069(2) Uani 1 2 d S T P A .
N8 N 0.6815(4) 0.4433(4) 0.500000 0.099(3) Uani 1 2 d S T P A .


_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 2.147(4) . ?
Co1 N1 2.147(4) 37_655 ?
Co1 N1 2.147(4) 43_545 ?
Co1 N1 2.147(4) 7_665 ?
Co1 N1 2.147(4) 46_554 ?
Co1 N1 2.147(4) 10_656 ?
Co2 N9B 1.872(18) . ?
Co2 N7 1.886(7) . ?
Co2 N2 1.907(4) 26_556 ?
Co2 N2 1.907(4) . ?
Co2 N6 1.914(8) . ?
Co2 N3B 1.953(8) 26_556 ?
Co2 N3B 1.953(8) . ?
Co2 N10A 2.01(2) . ?
C1 N2 1.315(6) . ?
C1 N1 1.335(6) . ?
C1 H1 0.9601 . ?
C2 N1 1.355(6) . ?
C2 C3 1.371(7) . ?
C2 H2 0.9602 . ?
C3 N2 1.370(6) . ?
C3 C4B 1.417(11) . ?
C3 C4A 1.450(12) . ?
C5 N5 1.301(14) . ?
C5 N6 1.360(13) . ?
C5 H5 0.9599 . ?
C6 N5 1.395(15) . ?
C6 C7 1.428(15) . ?
C6 H6 0.9598 . ?
C7 N6 1.342(11) . ?
C7 C8B 1.392(17) . ?
C7 C8A 1.400(18) . ?
C4A N3A 1.304(12) . ?
C4A H4AA 0.9602 . ?
N3A N3A 1.314(17) 26_556 ?
C8A N9A 1.365(19) . ?
C8A H8A 0.9500 . ?
N9A N10A 1.373(18) . ?
N10A C9A 1.32(2) . ?
C9A C10 1.435(17) . ?
C9A H9A 0.9500 . ?
C4B N3B 1.296(12) . ?
C4B N3B 1.788(16) 26_556 ?
C4B H4BA 0.9600 . ?
N3B N3B 0.512(19) 26_556 ?
C8B N9B 1.360(19) . ?
C8B H8B 0.9500 . ?
N10B C9B 1.305(17) . ?
N10B N9B 1.366(16) . ?
C9B C10 1.419(16) . ?
C9B H9B 0.9500 . ?
C10 C11 1.374(12) . ?
C10 N7 1.401(10) . ?
C11 N8 1.355(11) . ?
C11 H11 0.9500 . ?
C12 N7 1.306(11) . ?
C12 N8 1.366(11) . ?
C12 H12 0.9500 . ?

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 N1 180.0 . 37_655 ?
N1 Co1 N1 88.67(15) . 43_545 ?
N1 Co1 N1 91.33(15) 37_655 43_545 ?
N1 Co1 N1 91.33(15) . 7_665 ?
N1 Co1 N1 88.67(15) 37_655 7_665 ?
N1 Co1 N1 180.0(2) 43_545 7_665 ?
N1 Co1 N1 88.67(15) . 46_554 ?
N1 Co1 N1 91.33(15) 37_655 46_554 ?
N1 Co1 N1 91.33(15) 43_545 46_554 ?
N1 Co1 N1 88.67(15) 7_665 46_554 ?
N1 Co1 N1 91.33(15) . 10_656 ?
N1 Co1 N1 88.67(15) 37_655 10_656 ?
N1 Co1 N1 88.67(15) 43_545 10_656 ?
N1 Co1 N1 91.33(15) 7_665 10_656 ?
N1 Co1 N1 180.0(2) 46_554 10_656 ?
N9B Co2 N7 95.0(6) . . ?
N9B Co2 N2 93.39(15) . 26_556 ?
N7 Co2 N2 90.45(14) . 26_556 ?
N9B Co2 N2 93.39(15) . . ?
N7 Co2 N2 90.45(14) . . ?
N2 Co2 N2 173.1(3) 26_556 . ?
N9B Co2 N6 79.6(7) . . ?
N7 Co2 N6 174.6(4) . . ?
N2 Co2 N6 89.87(14) 26_556 . ?
N2 Co2 N6 89.87(14) . . ?
N7 Co2 N3B 94.0(4) . 26_556 ?
N2 Co2 N3B 79.0(3) 26_556 26_556 ?
N2 Co2 N3B 94.1(3) . 26_556 ?
N6 Co2 N3B 91.4(4) . 26_556 ?
N9B Co2 N3B 168.3(5) . . ?
N7 Co2 N3B 94.0(4) . . ?
N2 Co2 N3B 94.1(3) 26_556 . ?
N2 Co2 N3B 79.0(3) . . ?
N6 Co2 N3B 91.4(4) . . ?
N3B Co2 N3B 15.1(6) 26_556 . ?
N7 Co2 N10A 80.7(7) . . ?
N2 Co2 N10A 93.47(15) 26_556 . ?
N2 Co2 N10A 93.47(15) . . ?
N6 Co2 N10A 93.8(7) . . ?
N2 C1 N1 114.6(5) . . ?
N2 C1 H1 123.4 . . ?
N1 C1 H1 122.0 . . ?
N1 C2 C3 109.9(5) . . ?
N1 C2 H2 124.7 . . ?
C3 C2 H2 125.4 . . ?
N2 C3 C2 106.8(5) . . ?
N2 C3 C4B 109.2(7) . . ?
C2 C3 C4B 143.7(7) . . ?
N2 C3 C4A 131.5(7) . . ?
C2 C3 C4A 121.7(7) . . ?
N5 C5 N6 112.8(13) . . ?
N5 C5 H5 123.4 . . ?
N6 C5 H5 123.9 . . ?
N5 C6 C7 105.7(12) . . ?
N5 C6 H6 125.8 . . ?
C7 C6 H6 128.5 . . ?
N6 C7 C8B 113.9(15) . . ?
N6 C7 C8A 132.7(16) . . ?
N6 C7 C6 107.8(12) . . ?
C8B C7 C6 138.3(16) . . ?
C8A C7 C6 119.5(16) . . ?
N3A C4A C3 126.3(12) . . ?
N3A C4A H4AA 116.7 . . ?
C3 C4A H4AA 116.9 . . ?
C4A N3A N3A 166.6(8) . 26_556 ?
N9A C8A C7 134(2) . . ?
N9A C8A H8A 113.1 . . ?
C7 C8A H8A 113.1 . . ?
C8A N9A N10A 108(2) . . ?
C9A N10A N9A 112(2) . . ?
C9A N10A Co2 112.7(17) . . ?
N9A N10A Co2 135.5(18) . . ?
N10A C9A C10 119(2) . . ?
N10A C9A H9A 120.7 . . ?
C10 C9A H9A 120.7 . . ?
N3B C4B C3 116.8(10) . . ?
C3 C4B N3B 122.0(8) . 26_556 ?
N3B C4B H4BA 121.6 . . ?
C3 C4B H4BA 121.7 . . ?
N3B C4B H4BA 116.3 26_556 . ?
N3B N3B C4B 161.3(6) 26_556 . ?
N3B N3B Co2 82.5(3) 26_556 . ?
C4B N3B Co2 116.1(8) . . ?
C4B N3B Co2 95.8(5) 26_556 . ?
N9B C8B C7 110.9(17) . . ?
N9B C8B H8B 124.5 . . ?
C7 C8B H8B 124.5 . . ?
C9B N10B N9B 111(2) . . ?
C8B N9B N10B 105.7(17) . . ?
C8B N9B Co2 119.0(13) . . ?
N10B N9B Co2 135.2(17) . . ?
N10B C9B C10 135(2) . . ?
N10B C9B H9B 112.7 . . ?
C10 C9B H9B 112.7 . . ?
C11 C10 N7 108.1(9) . . ?
C11 C10 C9B 127.0(13) . . ?
N7 C10 C9B 124.9(13) . . ?
C11 C10 C9A 143.1(15) . . ?
N7 C10 C9A 108.8(13) . . ?
N8 C11 C10 108.5(9) . . ?
N8 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
N7 C12 N8 113.9(9) . . ?
N7 C12 H12 123.1 . . ?
N8 C12 H12 123.1 . . ?
C1 N1 C2 103.5(4) . . ?
C1 N1 Co1 124.8(4) . . ?
C2 N1 Co1 131.2(4) . . ?
C1 N2 C3 105.2(5) . . ?
C1 N2 Co2 135.8(4) . . ?
C3 N2 Co2 118.9(4) . . ?
C5 N5 C6 107.1(13) . . ?
C7 N6 C5 106.7(11) . . ?
C7 N6 Co2 116.6(10) . . ?
C5 N6 Co2 136.8(11) . . ?
C12 N7 C10 104.6(8) . . ?
C12 N7 Co2 136.2(8) . . ?
C10 N7 Co2 119.2(7) . . ?
C11 N8 C12 104.9(9) . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.053




