# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 2072726'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Liu'
;Qujing Normal University
China
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H36 Co4 F3 N15 O10 S'
_chemical_formula_sum            'C60 H36 Co4 F3 N15 O10 S'
_chemical_formula_weight         1451.82

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'
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 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'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   23.6033(8)
_cell_length_b                   23.6033(8)
_cell_length_c                   23.6033(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13149.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22787
_cell_measurement_theta_min      3.025
_cell_measurement_theta_max      27.522

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.733
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.549
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9423
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22787
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         6.050
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             9408
_reflns_number_gt                7173
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_max     0.861
_reflns_Friedel_fraction_full    0.891

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0323P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2608 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9408
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.24238(2) 0.24238(2) 0.24238(2) 0.01848(16) Uani 1 3 d S T P . .
Co2 Co 0.19361(2) 0.24680(2) 0.11897(2) 0.02317(11) Uani 1 1 d . . . . .
S1 S 0.12826(3) 0.12826(3) 0.12826(3) 0.0232(3) Uani 1 3 d S T P . .
F1 F 0.16433(7) 0.25593(8) 0.20145(7) 0.0233(4) Uani 1 1 d . . . . .
O2 O 0.24419(11) 0.31633(9) 0.12731(9) 0.0314(6) Uani 1 1 d . . . . .
O1 O 0.27504(10) 0.31857(10) 0.21701(10) 0.0253(5) Uani 1 1 d . . . . .
O3 O 0.13247(10) 0.18610(10) 0.10385(9) 0.0269(5) Uani 1 1 d . . . . .
N2 N 0.12901(14) 0.30388(13) 0.09208(13) 0.0354(8) Uani 1 1 d . . . . .
N1 N 0.35497(14) 0.58075(14) 0.06870(14) 0.0391(8) Uani 1 1 d . . . . .
C2 C 0.29486(16) 0.39643(15) 0.15753(16) 0.0328(9) Uani 1 1 d . . . . .
N3 N -0.04513(15) 0.40076(14) 0.01878(15) 0.0420(9) Uani 1 1 d . . . . .
N4 N 0.23355(13) 0.22459(13) 0.04119(12) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.26867(15) 0.33936(14) 0.16876(15) 0.0272(8) Uani 1 1 d . . . . .
C4 C 0.36023(18) 0.47137(17) 0.17984(18) 0.0451(11) Uani 1 1 d . . . . .
H4 H 0.3886 0.4865 0.2040 0.054 Uiso 1 1 calc R U . . .
C5 C 0.34429(17) 0.50059(16) 0.13129(18) 0.0393(10) Uani 1 1 d . . . . .
C11 C 0.03630(18) 0.37405(18) 0.07294(17) 0.0412(10) Uani 1 1 d . . . . .
C12 C -0.01169(17) 0.41188(17) 0.06340(17) 0.0376(9) Uani 1 1 d . . . . .
C8 C 0.37473(17) 0.55354(16) 0.11406(17) 0.0381(10) Uani 1 1 d . . . . .
C9 C 0.1186(2) 0.34900(17) 0.12484(18) 0.0460(11) Uani 1 1 d . . . . .
H9 H 0.1437 0.3563 0.1554 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2780(2) 0.42718(19) 0.1097(2) 0.0551(14) Uani 1 1 d . . . . .
H7 H 0.2488 0.4127 0.0861 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3032(2) 0.47838(18) 0.0963(2) 0.0573(14) Uani 1 1 d . . . . .
H6 H 0.2922 0.4982 0.0631 0.069 Uiso 1 1 calc R U . . .
C3 C 0.33456(17) 0.42006(17) 0.19296(17) 0.0386(10) Uani 1 1 d . . . . .
H3 H 0.3446 0.4010 0.2270 0.046 Uiso 1 1 calc R U . . .
C10 C 0.07475(19) 0.38460(18) 0.11709(18) 0.0470(11) Uani 1 1 d . . . . .
H10 H 0.0699 0.4165 0.1412 0.056 Uiso 1 1 calc R U . . .
C13 C 0.04788(19) 0.32723(18) 0.03768(19) 0.0472(11) Uani 1 1 d . . . . .
H13 H 0.0238 0.3190 0.0065 0.057 Uiso 1 1 calc R U . . .
C14 C 0.09360(18) 0.29399(17) 0.04860(17) 0.0396(10) Uani 1 1 d . . . . .
H14 H 0.1008 0.2625 0.0246 0.048 Uiso 1 1 calc R U . . .
C17 C 0.29404(17) 0.18687(17) -0.05277(16) 0.0370(9) Uani 1 1 d . . . . .
C15 C 0.2785(2) 0.2520(2) 0.0218(2) 0.0696(16) Uani 1 1 d . . . . .
H15 H 0.2893 0.2862 0.0400 0.084 Uiso 1 1 calc R U . . .
C18 C 0.2461(2) 0.1601(2) -0.0354(2) 0.0781(19) Uani 1 1 d . . . . .
H18 H 0.2323 0.1279 -0.0553 0.094 Uiso 1 1 calc R U . . .
C19 C 0.2177(3) 0.1803(2) 0.0117(2) 0.079(2) Uani 1 1 d . . . . .
H19 H 0.1846 0.1608 0.0235 0.094 Uiso 1 1 calc R U . . .
C16 C 0.3105(2) 0.2333(2) -0.0234(2) 0.081(2) Uani 1 1 d . . . . .
H16 H 0.3440 0.2530 -0.0339 0.097 Uiso 1 1 calc R U . . .
N5 N 0.30427(14) 0.12071(14) -0.12908(13) 0.0418(8) Uani 1 1 d . . . . .
C20 C 0.32492(17) 0.16556(16) -0.10388(16) 0.0355(9) Uani 1 1 d . . . . .
O4 O 0.09257(10) 0.09257(10) 0.09257(10) 0.0347(11) Uani 1 3 d S T P . .


_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 2.046(2) . ?
Co1 O1 2.046(2) 3 ?
Co1 O1 2.046(2) 2 ?
Co1 F1 2.1047(17) . ?
Co1 F1 2.1047(17) 3 ?
Co1 F1 2.1047(18) 2 ?
Co2 O2 2.039(2) . ?
Co2 O3 2.065(2) . ?
Co2 F1 2.0770(18) . ?
Co2 F1 2.1109(18) 3 ?
Co2 N4 2.129(3) . ?
Co2 N2 2.131(3) . ?
S1 O4 1.459(4) . ?
S1 O3 1.485(2) . ?
S1 O3 1.485(2) 3 ?
S1 O3 1.485(2) 2 ?
F1 Co2 2.1110(18) 2 ?
O2 C1 1.260(4) . ?
O1 C1 1.249(4) . ?
N2 C9 1.339(5) . ?
N2 C14 1.344(5) . ?
N1 C8 1.329(4) 7_564 ?
N1 C8 1.333(4) . ?
C2 C3 1.374(5) . ?
C2 C7 1.399(5) . ?
C2 C1 1.506(5) . ?
N3 C12 1.332(5) 9_455 ?
N3 C12 1.342(5) . ?
N4 C19 1.310(5) . ?
N4 C15 1.324(5) . ?
C4 C3 1.389(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.377(5) . ?
C5 C8 1.498(5) . ?
C11 C10 1.404(5) . ?
C11 C13 1.410(5) . ?
C11 C12 1.460(5) . ?
C12 N3 1.332(5) 8 ?
C8 N1 1.329(4) 6_655 ?
C9 C10 1.346(5) . ?
C7 C6 1.384(5) . ?
C13 C14 1.359(6) . ?
C17 C16 1.354(6) . ?
C17 C18 1.359(6) . ?
C17 C20 1.496(5) . ?
C15 C16 1.380(6) . ?
C18 C19 1.383(6) . ?
N5 C20 1.308(5) . ?
N5 C20 1.358(5) 4_554 ?
C20 N5 1.358(5) 5 ?

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 92.08(9) . 3 ?
O1 Co1 O1 92.08(9) . 2 ?
O1 Co1 O1 92.08(9) 3 2 ?
O1 Co1 F1 93.55(8) . . ?
O1 Co1 F1 170.65(8) 3 . ?
O1 Co1 F1 95.17(8) 2 . ?
O1 Co1 F1 95.17(8) . 3 ?
O1 Co1 F1 93.55(8) 3 3 ?
O1 Co1 F1 170.65(8) 2 3 ?
F1 Co1 F1 78.52(8) . 3 ?
O1 Co1 F1 170.65(8) . 2 ?
O1 Co1 F1 95.17(8) 3 2 ?
O1 Co1 F1 93.55(8) 2 2 ?
F1 Co1 F1 78.52(8) . 2 ?
F1 Co1 F1 78.52(8) 3 2 ?
O2 Co2 O3 169.91(10) . . ?
O2 Co2 F1 91.19(8) . . ?
O3 Co2 F1 90.09(8) . . ?
O2 Co2 F1 87.20(9) . 3 ?
O3 Co2 F1 102.87(8) . 3 ?
F1 Co2 F1 78.99(9) . 3 ?
O2 Co2 N4 91.27(10) . . ?
O3 Co2 N4 89.40(10) . . ?
F1 Co2 N4 168.80(10) . . ?
F1 Co2 N4 90.22(10) 3 . ?
O2 Co2 N2 86.50(11) . . ?
O3 Co2 N2 83.53(11) . . ?
F1 Co2 N2 88.60(10) . . ?
F1 Co2 N2 165.95(10) 3 . ?
N4 Co2 N2 102.45(12) . . ?
O4 S1 O3 110.20(10) . . ?
O4 S1 O3 110.20(10) . 3 ?
O3 S1 O3 108.73(10) . 3 ?
O4 S1 O3 110.20(10) . 2 ?
O3 S1 O3 108.73(10) . 2 ?
O3 S1 O3 108.73(10) 3 2 ?
Co2 F1 Co1 97.08(7) . . ?
Co2 F1 Co2 124.87(9) . 2 ?
Co1 F1 Co2 96.04(7) . 2 ?
C1 O2 Co2 133.7(2) . . ?
C1 O1 Co1 124.5(2) . . ?
S1 O3 Co2 128.14(14) . . ?
C9 N2 C14 117.7(3) . . ?
C9 N2 Co2 117.5(2) . . ?
C14 N2 Co2 124.2(2) . . ?
C8 N1 C8 113.9(4) 7_564 . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 122.4(3) . . ?
C7 C2 C1 119.3(3) . . ?
C12 N3 C12 115.0(4) 9_455 . ?
C19 N4 C15 115.8(4) . . ?
C19 N4 Co2 121.9(3) . . ?
C15 N4 Co2 122.2(3) . . ?
O1 C1 O2 126.4(3) . . ?
O1 C1 C2 117.5(3) . . ?
O2 C1 C2 116.0(3) . . ?
C3 C4 C5 119.9(4) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 C8 119.5(3) . . ?
C4 C5 C8 120.5(3) . . ?
C10 C11 C13 116.8(4) . . ?
C10 C11 C12 120.5(4) . . ?
C13 C11 C12 122.6(4) . . ?
N3 C12 N3 125.0(4) 8 . ?
N3 C12 C11 117.8(3) 8 . ?
N3 C12 C11 117.3(4) . . ?
N1 C8 N1 126.1(4) 6_655 . ?
N1 C8 C5 117.0(3) 6_655 . ?
N1 C8 C5 116.9(3) . . ?
N2 C9 C10 124.0(4) . . ?
C6 C7 C2 121.0(4) . . ?
C5 C6 C7 119.9(4) . . ?
C2 C3 C4 121.0(3) . . ?
C9 C10 C11 119.2(4) . . ?
C14 C13 C11 119.6(4) . . ?
N2 C14 C13 122.6(4) . . ?
C16 C17 C18 117.4(4) . . ?
C16 C17 C20 123.1(4) . . ?
C18 C17 C20 119.5(4) . . ?
N4 C15 C16 123.3(4) . . ?
C17 C18 C19 119.0(4) . . ?
N4 C19 C18 124.3(4) . . ?
C17 C16 C15 119.9(4) . . ?
C20 N5 C20 113.9(4) . 4_554 ?
N5 C20 N5 126.1(4) . 5 ?
N5 C20 C17 117.2(3) . . ?
N5 C20 C17 116.7(3) 5 . ?

_refine_diff_density_max         0.257
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.040




