# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1964460'
loop_
_audit_author_name
_audit_author_address
'juanjuan zhao'
;Anhui University
China
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H16 Co3 O24'
_chemical_formula_weight         1153.40

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-42d

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

_cell_length_a                   28.0519(10)
_cell_length_b                   28.0519(10)
_cell_length_c                   9.7811(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7696.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9407
_cell_measurement_theta_min      3.014
_cell_measurement_theta_max      24.853

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2308
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8723
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50058
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3409
_reflns_number_gt                3144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.002 -0.001 3986 836 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0678P)²+6.7022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_number_reflns         3409
_refine_ls_number_parameters     181
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.097
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.0000 0.0361(2) Uani 1 4 d S . .
Co2 Co 0.36524(2) 0.7500 0.6250 0.0395(2) Uani 1 2 d S . .
O1 O 0.50585(10) 0.56060(9) 0.0984(3) 0.0579(8) Uani 1 1 d . B .
O3 O 0.39108(12) 0.69784(11) 0.4971(4) 0.0699(8) Uani 1 1 d . A .
O5B O 0.3302(5) 0.7984(6) 0.5098(16) 0.076(2) Uani 0.494(19) 1 d PU A 2
C3 C 0.52030(14) 0.65535(13) 0.1644(4) 0.0471(9) Uani 1 1 d . . .
H3 H 0.5420 0.6406 0.1062 0.056 Uiso 1 1 calc R . .
C2 C 0.48118(14) 0.62959(13) 0.2132(4) 0.0482(9) Uani 1 1 d . B .
C1 C 0.47505(16) 0.57796(15) 0.1721(5) 0.0581(11) Uani 1 1 d . . .
O2B O 0.4365(6) 0.5582(6) 0.1893(13) 0.076(3) Uani 0.554(13) 1 d PU B 2
O4 O 0.42772(14) 0.76570(12) 0.4653(4) 0.0906(12) Uani 1 1 d . A .
C5 C 0.49374(14) 0.72420(13) 0.2862(4) 0.0490(9) Uani 1 1 d . . .
H5 H 0.4973 0.7562 0.3090 0.059 Uiso 1 1 calc R . .
C7 C 0.44937(15) 0.65151(14) 0.2991(4) 0.0516(10) Uani 1 1 d . . .
H7 H 0.4234 0.6345 0.3325 0.062 Uiso 1 1 calc R B .
C10 C 0.27222(14) 0.84164(15) 0.4088(5) 0.0613(12) Uani 1 1 d . . .
C4 C 0.52729(13) 0.70208(13) 0.2006(4) 0.0449(9) Uani 1 1 d . . .
C6 C 0.45545(15) 0.69861(13) 0.3367(4) 0.0499(10) Uani 1 1 d . A .
C12 C 0.27210(12) 0.92931(13) 0.4077(4) 0.0448(9) Uani 1 1 d . . .
C8 C 0.42226(17) 0.72246(16) 0.4367(5) 0.0609(11) Uani 1 1 d . . .
C11 C 0.29240(14) 0.88525(15) 0.4387(5) 0.0553(10) Uani 1 1 d . . .
H11 H 0.3218 0.8853 0.4829 0.066 Uiso 1 1 calc R . .
C9 C 0.29638(18) 0.79766(19) 0.4442(6) 0.0756(15) Uani 1 1 d . . .
O6B O 0.2883(5) 0.7601(4) 0.3873(16) 0.133(4) Uani 0.554(13) 1 d PU A 2
O6A O 0.3165(7) 0.7712(5) 0.333(2) 0.133(4) Uani 0.446(13) 1 d PU A 1
O2A O 0.4446(8) 0.5530(8) 0.2436(16) 0.076(3) Uani 0.446(13) 1 d PU B 1
O5A O 0.3175(5) 0.7951(6) 0.5534(16) 0.076(2) Uani 0.506(19) 1 d PU A 1


_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 1.960(2) 2_565 ?
Co1 O1 1.960(2) . ?
Co1 O1 1.960(2) 4_665 ?
Co1 O1 1.960(2) 7_655 ?
Co2 O5A 1.971(14) . ?
Co2 O5A 1.971(14) 3_566 ?
Co2 O5B 2.020(14) . ?
Co2 O5B 2.020(14) 3_566 ?
Co2 O3 2.057(3) 3_566 ?
Co2 O3 2.057(3) . ?
Co2 O4 2.389(4) 3_566 ?
Co2 O4 2.389(4) . ?
O1 C1 1.226(5) . ?
O3 C8 1.261(6) . ?
O5B C9 1.145(14) . ?
C3 C4 1.372(5) . ?
C3 C2 1.398(5) . ?
C2 C7 1.371(6) . ?
C2 C1 1.513(5) . ?
C1 O2B 1.227(17) . ?
C1 O2A 1.31(2) . ?
O4 C8 1.254(5) . ?
C5 C6 1.383(6) . ?
C5 C4 1.404(5) . ?
C7 C6 1.382(5) . ?
C10 C11 1.379(6) . ?
C10 C10 1.411(8) 16_545 ?
C10 C9 1.450(6) . ?
C4 C12 1.478(5) 6_664 ?
C6 C8 1.507(6) . ?
C12 C11 1.394(5) . ?
C12 C12 1.395(7) 16_545 ?
C12 C4 1.478(5) 14_564 ?
C9 O6B 1.214(13) . ?
C9 O5A 1.224(14) . ?
C9 O6A 1.43(2) . ?

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 O1 103.95(8) 2_565 . ?
O1 Co1 O1 103.95(8) 2_565 4_665 ?
O1 Co1 O1 121.20(18) . 4_665 ?
O1 Co1 O1 121.20(18) 2_565 7_655 ?
O1 Co1 O1 103.95(8) . 7_655 ?
O1 Co1 O1 103.95(8) 4_665 7_655 ?
O5A Co2 O5A 94.3(9) . 3_566 ?
O5A Co2 O5B 16.2(4) . . ?
O5A Co2 O5B 107.3(7) 3_566 . ?
O5A Co2 O5B 107.3(7) . 3_566 ?
O5A Co2 O5B 16.2(4) 3_566 3_566 ?
O5B Co2 O5B 121.7(9) . 3_566 ?
O5A Co2 O3 90.0(5) . 3_566 ?
O5A Co2 O3 118.7(5) 3_566 3_566 ?
O5B Co2 O3 91.9(5) . 3_566 ?
O5B Co2 O3 108.1(5) 3_566 3_566 ?
O5A Co2 O3 118.7(5) . . ?
O5A Co2 O3 90.0(5) 3_566 . ?
O5B Co2 O3 108.1(5) . . ?
O5B Co2 O3 91.9(5) 3_566 . ?
O3 Co2 O3 138.7(2) 3_566 . ?
O5A Co2 O4 148.2(5) . 3_566 ?
O5A Co2 O4 98.5(5) 3_566 3_566 ?
O5B Co2 O4 147.8(5) . 3_566 ?
O5B Co2 O4 82.5(5) 3_566 3_566 ?
O3 Co2 O4 58.32(12) 3_566 3_566 ?
O3 Co2 O4 90.47(14) . 3_566 ?
O5A Co2 O4 98.5(5) . . ?
O5A Co2 O4 148.2(5) 3_566 . ?
O5B Co2 O4 82.5(5) . . ?
O5B Co2 O4 147.8(5) 3_566 . ?
O3 Co2 O4 90.47(14) 3_566 . ?
O3 Co2 O4 58.32(12) . . ?
O4 Co2 O4 85.6(2) 3_566 . ?
C1 O1 Co1 125.0(3) . . ?
C8 O3 Co2 98.0(3) . . ?
C9 O5B Co2 134.7(12) . . ?
C4 C3 C2 121.2(4) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 121.2(4) . . ?
C3 C2 C1 119.5(3) . . ?
O1 C1 O2B 121.5(9) . . ?
O1 C1 O2A 124.2(11) . . ?
O2B C1 O2A 27.0(10) . . ?
O1 C1 C2 117.2(4) . . ?
O2B C1 C2 119.7(9) . . ?
O2A C1 C2 116.4(10) . . ?
C8 O4 Co2 83.0(3) . . ?
C6 C5 C4 120.3(3) . . ?
C2 C7 C6 120.7(4) . . ?
C11 C10 C10 117.5(2) . 16_545 ?
C11 C10 C9 120.8(4) . . ?
C10 C10 C9 121.7(2) 16_545 . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C12 120.8(3) . 6_664 ?
C5 C4 C12 120.3(3) . 6_664 ?
C7 C6 C5 119.8(4) . . ?
C7 C6 C8 121.4(4) . . ?
C5 C6 C8 118.8(4) . . ?
C11 C12 C12 117.6(2) . 16_545 ?
C11 C12 C4 117.9(3) . 14_564 ?
C12 C12 C4 124.5(2) 16_545 14_564 ?
O4 C8 O3 120.7(5) . . ?
O4 C8 C6 119.9(5) . . ?
O3 C8 C6 119.3(4) . . ?
C10 C11 C12 124.9(4) . . ?
O5B C9 O6B 115.3(11) . . ?
O5B C9 O5A 27.3(7) . . ?
O6B C9 O5A 116.0(10) . . ?
O5B C9 O6A 96.2(11) . . ?
O6B C9 O6A 43.5(8) . . ?
O5A C9 O6A 116.2(10) . . ?
O5B C9 C10 120.4(9) . . ?
O6B C9 C10 122.9(7) . . ?
O5A C9 C10 119.0(9) . . ?
O6A C9 C10 116.4(8) . . ?
C9 O5A Co2 132.6(11) . . ?

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
O1 Co1 O1 C1 179.3(4) 2_565 . . . ?
O1 Co1 O1 C1 -64.6(3) 4_665 . . . ?
O1 Co1 O1 C1 51.6(3) 7_655 . . . ?
O5A Co2 O3 C8 82.5(6) . . . . ?
O5A Co2 O3 C8 177.4(6) 3_566 . . . ?
O5B Co2 O3 C8 69.2(6) . . . . ?
O5B Co2 O3 C8 -166.5(5) 3_566 . . . ?
O3 Co2 O3 C8 -46.0(3) 3_566 . . . ?
O4 Co2 O3 C8 -84.0(3) 3_566 . . . ?
O4 Co2 O3 C8 0.5(3) . . . . ?
O5A Co2 O5B C9 -68(3) . . . . ?
O5A Co2 O5B C9 -30.3(19) 3_566 . . . ?
O5B Co2 O5B C9 -38.6(15) 3_566 . . . ?
O3 Co2 O5B C9 -151.2(17) 3_566 . . . ?
O3 Co2 O5B C9 65.5(17) . . . . ?
O4 Co2 O5B C9 -172.2(10) 3_566 . . . ?
O4 Co2 O5B C9 118.6(17) . . . . ?
C4 C3 C2 C7 -0.1(6) . . . . ?
C4 C3 C2 C1 -179.3(4) . . . . ?
Co1 O1 C1 O2B -0.9(10) . . . . ?
Co1 O1 C1 O2A 31.1(11) . . . . ?
Co1 O1 C1 C2 -166.4(3) . . . . ?
C7 C2 C1 O1 -177.8(4) . . . . ?
C3 C2 C1 O1 1.4(6) . . . . ?
C7 C2 C1 O2B 16.5(10) . . . . ?
C3 C2 C1 O2B -164.4(8) . . . . ?
C7 C2 C1 O2A -13.9(12) . . . . ?
C3 C2 C1 O2A 165.2(10) . . . . ?
O5A Co2 O4 C8 -119.0(5) . . . . ?
O5A Co2 O4 C8 -6.3(10) 3_566 . . . ?
O5B Co2 O4 C8 -117.2(5) . . . . ?
O5B Co2 O4 C8 24.4(10) 3_566 . . . ?
O3 Co2 O4 C8 150.9(3) 3_566 . . . ?
O3 Co2 O4 C8 -0.5(3) . . . . ?
O4 Co2 O4 C8 92.8(3) 3_566 . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
C1 C2 C7 C6 179.6(4) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C2 C3 C4 C12 175.0(4) . . . 6_664 ?
C6 C5 C4 C3 2.4(6) . . . . ?
C6 C5 C4 C12 -173.9(4) . . . 6_664 ?
C2 C7 C6 C5 0.6(6) . . . . ?
C2 C7 C6 C8 -176.8(4) . . . . ?
C4 C5 C6 C7 -2.1(6) . . . . ?
C4 C5 C6 C8 175.4(3) . . . . ?
Co2 O4 C8 O3 0.8(5) . . . . ?
Co2 O4 C8 C6 -174.8(4) . . . . ?
Co2 O3 C8 O4 -1.0(5) . . . . ?
Co2 O3 C8 C6 174.7(3) . . . . ?
C7 C6 C8 O4 -177.6(5) . . . . ?
C5 C6 C8 O4 5.0(7) . . . . ?
C7 C6 C8 O3 6.7(6) . . . . ?
C5 C6 C8 O3 -170.7(4) . . . . ?
C10 C10 C11 C12 0.3(9) 16_545 . . . ?
C9 C10 C11 C12 179.5(5) . . . . ?
C12 C12 C11 C10 0.4(8) 16_545 . . . ?
C4 C12 C11 C10 178.3(4) 14_564 . . . ?
Co2 O5B C9 O6B -33(2) . . . . ?
Co2 O5B C9 O5A 65(3) . . . . ?
Co2 O5B C9 O6A -74.1(17) . . . . ?
Co2 O5B C9 C10 160.3(11) . . . . ?
C11 C10 C9 O5B 8.0(13) . . . . ?
C10 C10 C9 O5B -172.9(11) 16_545 . . . ?
C11 C10 C9 O6B -157.5(12) . . . . ?
C10 C10 C9 O6B 21.6(15) 16_545 . . . ?
C11 C10 C9 O5A 39.5(12) . . . . ?
C10 C10 C9 O5A -141.4(10) 16_545 . . . ?
C11 C10 C9 O6A -107.5(10) . . . . ?
C10 C10 C9 O6A 71.6(12) 16_545 . . . ?
O5B C9 O5A Co2 -64(3) . . . . ?
O6B C9 O5A Co2 31(2) . . . . ?
O6A C9 O5A Co2 -17(2) . . . . ?
C10 C9 O5A Co2 -164.5(10) . . . . ?
O5A Co2 O5A C9 -87.5(15) 3_566 . . . ?
O5B Co2 O5A C9 57(3) . . . . ?
O5B Co2 O5A C9 -97.3(12) 3_566 . . . ?
O3 Co2 O5A C9 153.7(15) 3_566 . . . ?
O3 Co2 O5A C9 4.8(17) . . . . ?
O4 Co2 O5A C9 158.7(9) 3_566 . . . ?
O4 Co2 O5A C9 63.3(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.066
