# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_co9_sq
_database_code_depnum_ccdc_archive 'CCDC 2191417'
loop_
_audit_author_name
_audit_author_address
'Tao Ye'
;GuangXi Normal University
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2019-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C60 H48 Co9 N24 O24)'
_chemical_formula_sum            'C60 H48 Co9 N24 O24'
_chemical_formula_weight         2019.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   15.1762(6)
_cell_length_b                   15.1762(6)
_cell_length_c                   56.387(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11246.9(13)
_cell_formula_units_Z            6.00012
_cell_measurement_reflns_used    2681
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6770
_cell_measurement_theta_min      3.9230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             6066
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            16568
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.819
_diffrn_reflns_theta_min         3.421
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1653
_reflns_number_total             3039
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1202P)²+68.5215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H4A-O4
 0.85 with sigma of 0.02
 H4A-C10
 2 with sigma of 0.02
3. Rigid bond restraints
 O4, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.73174(7) 0.59938(7) 0.03163(2) 0.0495(3) Uani 1 1 d . . . . .
Co2 Co 0.666667 0.57931(8) 0.083333 0.0495(4) Uani 1 2 d S T P . .
O1 O 0.6951(4) 0.6539(4) 0.00160(8) 0.0596(13) Uani 1 1 d . . . . .
O2 O 0.7241(5) 0.6776(5) -0.03709(10) 0.0889(19) Uani 1 1 d . . . . .
O3 O 0.7105(4) 0.6711(3) 0.05763(8) 0.0535(12) Uani 1 1 d . . . . .
O4 O 0.8789(5) 0.7374(6) 0.03221(11) 0.0895(16) Uani 1 1 d D U . . .
H4A H 0.890(14) 0.688(9) 0.0335(8) 0.27(10) Uiso 1 1 d D . . . .
N1 N 0.7820(4) 0.5448(4) 0.00488(9) 0.0474(13) Uani 1 1 d . . . . .
N2 N 0.8059(4) 0.5114(4) 0.05119(10) 0.0458(12) Uani 1 1 d . . . . .
N3 N 0.8752(4) 0.4163(4) 0.04162(8) 0.0415(11) Uani 1 1 d . . . . .
N4 N 0.8738(4) 0.4225(4) 0.06585(8) 0.0414(11) Uani 1 1 d . . . . .
C1 C 0.7279(6) 0.6423(6) -0.01799(12) 0.0575(18) Uani 1 1 d . . . . .
C2 C 0.7776(5) 0.5756(5) -0.01713(11) 0.0513(16) Uani 1 1 d . . . . .
C3 C 0.8150(6) 0.5506(6) -0.03610(12) 0.0582(18) Uani 1 1 d . . . . .
H3 H 0.808543 0.570307 -0.051329 0.070 Uiso 1 1 calc R . . . .
C4 C 0.8629(6) 0.4953(6) -0.03223(13) 0.065(2) Uani 1 1 d . . . . .
H4 H 0.889592 0.477478 -0.045002 0.078 Uiso 1 1 calc R . . . .
C5 C 0.8718(5) 0.4661(5) -0.00983(12) 0.0545(17) Uani 1 1 d . . . . .
H5 H 0.905573 0.430134 -0.007091 0.065 Uiso 1 1 calc R . . . .
C6 C 0.8287(5) 0.4920(5) 0.00871(11) 0.0459(15) Uani 1 1 d . . . . .
C7 C 0.8365(5) 0.4718(5) 0.03398(11) 0.0454(15) Uani 1 1 d . . . . .
C8 C 0.8317(5) 0.4796(5) 0.07081(11) 0.0447(14) Uani 1 1 d . . . . .
C9 C 0.7869(7) 0.7734(6) 0.06001(17) 0.083(3) Uani 1 1 d . U . . .
H9A H 0.773988 0.814687 0.048965 0.099 Uiso 1 1 calc R . . . .
H9B H 0.785003 0.796557 0.075939 0.099 Uiso 1 1 calc R . . . .
C10 C 0.8818(8) 0.7860(8) 0.05568(18) 0.098(2) Uani 1 1 d D U . . .
H10A H 0.900161 0.754200 0.068193 0.118 Uiso 1 1 calc R . . . .
H10B H 0.932269 0.857809 0.055263 0.118 Uiso 1 1 calc R . . . .


_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 O1 2.079(5) . ?
Co1 O3 1.947(4) . ?
Co1 O4 2.168(7) . ?
Co1 N1 2.043(5) . ?
Co1 N2 2.403(5) . ?
Co1 N3 2.263(5) 2_655 ?
Co2 O3 1.886(4) . ?
Co2 O3 1.885(4) 17_654 ?
Co2 N4 1.988(5) 2_655 ?
Co2 N4 1.988(5) 18_544 ?
O1 C1 1.260(8) . ?
O2 C1 1.218(8) . ?
O3 C9 1.405(9) . ?
O4 C10 1.505(11) . ?
N1 C2 1.339(8) . ?
N1 C6 1.327(8) . ?
N2 C7 1.340(8) . ?
N2 C8 1.341(8) . ?
N3 N4 1.371(6) . ?
N3 C7 1.316(8) . ?
N4 C8 1.337(8) . ?
C1 C2 1.536(10) . ?
C2 C3 1.351(9) . ?
C3 C4 1.376(10) . ?
C4 C5 1.367(10) . ?
C5 C6 1.389(9) . ?
C6 C7 1.475(8) . ?
C8 C8 1.496(12) 18_544 ?
C9 C10 1.378(13) . ?

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
O1 Co1 O4 88.8(2) . . ?
O1 Co1 N2 152.66(19) . . ?
O1 Co1 N3 103.91(19) . 2_655 ?
O3 Co1 O1 103.81(19) . . ?
O3 Co1 O4 80.0(2) . . ?
O3 Co1 N1 169.3(2) . . ?
O3 Co1 N2 102.70(19) . . ?
O3 Co1 N3 88.58(19) . 2_655 ?
O4 Co1 N2 89.3(2) . . ?
O4 Co1 N3 164.7(2) . 2_655 ?
N1 Co1 O1 77.8(2) . . ?
N1 Co1 O4 89.4(2) . . ?
N1 Co1 N2 74.9(2) . . ?
N1 Co1 N3 101.4(2) . 2_655 ?
N3 Co1 N2 83.25(18) 2_655 . ?
O3 Co2 O3 111.6(3) . 17_654 ?
O3 Co2 N4 124.0(2) 17_654 2_655 ?
O3 Co2 N4 99.06(19) . 2_655 ?
O3 Co2 N4 124.0(2) . 18_544 ?
O3 Co2 N4 99.06(19) 17_654 18_544 ?
N4 Co2 N4 100.8(3) 2_655 18_544 ?
C1 O1 Co1 117.0(4) . . ?
Co2 O3 Co1 105.2(2) . . ?
C9 O3 Co1 114.5(5) . . ?
C9 O3 Co2 122.3(5) . . ?
C10 O4 Co1 104.5(5) . . ?
C2 N1 Co1 116.7(4) . . ?
C6 N1 Co1 123.1(4) . . ?
C6 N1 C2 119.7(6) . . ?
C7 N2 Co1 106.3(4) . . ?
C7 N2 C8 102.0(5) . . ?
C8 N2 Co1 151.7(4) . . ?
N4 N3 Co1 108.8(3) . 3_665 ?
C7 N3 Co1 137.4(4) . 3_665 ?
C7 N3 N4 104.8(5) . . ?
N3 N4 Co2 115.3(4) . 3_665 ?
C8 N4 Co2 137.5(4) . 3_665 ?
C8 N4 N3 106.4(5) . . ?
O1 C1 C2 115.1(6) . . ?
O2 C1 O1 127.2(7) . . ?
O2 C1 C2 117.8(6) . . ?
N1 C2 C1 112.7(6) . . ?
N1 C2 C3 122.4(7) . . ?
C3 C2 C1 124.9(6) . . ?
C2 C3 C4 118.0(7) . . ?
C5 C4 C3 120.8(7) . . ?
C4 C5 C6 117.9(7) . . ?
N1 C6 C5 121.1(6) . . ?
N1 C6 C7 113.9(5) . . ?
C5 C6 C7 124.8(6) . . ?
N2 C7 C6 121.7(6) . . ?
N3 C7 N2 114.5(5) . . ?
N3 C7 C6 123.8(6) . . ?
N2 C8 C8 126.3(7) . 18_544 ?
N4 C8 N2 112.3(5) . . ?
N4 C8 C8 121.3(7) . 18_544 ?
C10 C9 O3 111.3(8) . . ?
C9 C10 O4 108.4(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
