# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_JNU-207
_database_code_depnum_ccdc_archive 'CCDC 2173247'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-05-17
_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         '0.5(C96 H48 Co8 N48 S8)'
_chemical_formula_sum            'C48 H24 Co4 N24 S4'
_chemical_formula_weight         1300.87
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co N C S'
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      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   16.5978(2)
_cell_length_b                   16.5978(2)
_cell_length_c                   12.3112(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3391.58(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.9400
_cell_measurement_theta_min      4.4340
_shelx_estimated_absorpt_T_max   0.343
_shelx_estimated_absorpt_T_min   0.264
_exptl_absorpt_coefficient_mu    9.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6012
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.571
_diffrn_reflns_theta_min         4.472
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -18.00   0.50    0.50    --    0.90 -37.00  71.00   52
  2  ω     10.00  35.00   0.50    0.50    --    0.90  37.00-133.00   50
  3  ω     48.00  73.00   0.50    2.00    --  105.10 -37.00  71.00   50
  4  ω     90.00 179.00   0.50    2.00    --  105.10  37.00-133.00  178
  5  ω    -32.00  34.00   0.50    0.50    --    0.90  82.00-150.00  132
  6  ω     82.00 160.00   0.50    2.00    --  105.10  38.00  90.00  156
  7  ω     84.00 122.00   0.50    2.00    --  105.10  82.00 150.00   76
  8  ω    143.00 173.00   0.50    2.00    --  105.10  82.00 150.00   60
  9  ω     18.00 127.00   0.50    2.00    --  105.10 -57.00  30.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0078691000
_diffrn_orient_matrix_UB_12      0.0376437000
_diffrn_orient_matrix_UB_13      0.1138243000
_diffrn_orient_matrix_UB_21      0.0900324000
_diffrn_orient_matrix_UB_22      -0.0226097000
_diffrn_orient_matrix_UB_23      0.0022790000
_diffrn_orient_matrix_UB_31      0.0212681000
_diffrn_orient_matrix_UB_32      0.0818135000
_diffrn_orient_matrix_UB_33      -0.0517316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                1663
_reflns_number_total             1758
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1758
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.044
_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)+(0.1360P)²+16.5630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: S1(0.5) N1(0.5) N4(0.5) C1(0.5) H1(0.5) C4(0.5) C6(0.5) H6(0.5)
 C8(0.5) C10(0.5) C12(0.5) C3(0.5) C7(0.5) H7(0.5) C2(0.5) H2(0.5) N6(0.5)
 N3(0.5) N2(0.5) C9(0.5) H9(0.5) C5(0.5) C11(0.5) H11(0.5) N5(0.5)
 Fixed U12: Co1(0)
 Fixed U23: Co1(0)
 Fixed Uiso: H1(0.029) H6(0.029) H7(0.072) H2(0.054) H9(0.032) H11(0.034)
 Fixed X: Co1(0.75) H1(0.819998) H6(0.788484) H7(0.923593) H2(0.839061)
 H9(1.09411) H11(1.030192)
 Fixed Y: H1(0.493758) H6(0.376877) H7(0.57687) H2(0.48675) H9(0.748538)
 H11(0.643011)
 Fixed Z: Co1(0.375) H1(0.477073) H6(0.764252) H7(0.935833) H2(0.84773)
 H9(0.739476) H11(1.024855)
;
_atom_sites_solution_hydrogens   geom
_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 0.750000 0.31930(10) 0.375000 0.0346(5) Uani 1 2 d S T P . .
S1 S 0.9896(4) 0.6434(4) 0.4955(4) 0.077(2) Uani 0.5 1 d D . P A -1
N1 N 0.7447(11) 0.3461(8) 0.6091(9) 0.032(3) Uani 0.5 1 d G . P A -1
N4 N 0.7558(10) 0.3869(10) 0.5089(7) 0.027(4) Uani 0.5 1 d G . P A -1
C1 C 0.8037(8) 0.4563(8) 0.5287(8) 0.024(3) Uani 0.5 1 d DG . P A -1
H1 H 0.819998 0.493758 0.477073 0.029 Uiso 0.5 1 calc R U P A -1
C4 C 0.8223(9) 0.4583(7) 0.6413(8) 0.040(6) Uani 0.5 1 d DG . P A -1
C6 C 0.7859(8) 0.3902(7) 0.6910(7) 0.024(3) Uani 0.5 1 d DG . P A -1
H6 H 0.788484 0.376877 0.764252 0.029 Uiso 0.5 1 calc R U P A -1
C8 C 0.8701(8) 0.5184(7) 0.6947(10) 0.032(3) Uani 0.5 1 d DG . P A -1
C10 C 0.9190(6) 0.5698(5) 0.6347(9) 0.040(4) Uani 0.5 1 d DG . P A -1
C12 C 0.9697(7) 0.6238(7) 0.6875(10) 0.049(7) Uani 0.5 1 d DG . P A -1
C3 C 0.9714(10) 0.6264(10) 0.8003(10) 0.071(8) Uani 0.5 1 d DG . P A -1
C7 C 0.9225(9) 0.5751(9) 0.8603(9) 0.060(8) Uani 0.5 1 d DG . P A -1
H7 H 0.923593 0.576870 0.935833 0.072 Uiso 0.5 1 calc R U P A -1
C2 C 0.8718(7) 0.5211(7) 0.8076(10) 0.045(6) Uani 0.5 1 d DG . P A -1
H2 H 0.839061 0.486750 0.847730 0.054 Uiso 0.5 1 calc R U P A -1
N6 N 1.0143(9) 0.6705(9) 0.6190(11) 0.060(4) Uani 0.5 1 d D . P A -1
N3 N 0.9241(10) 0.5738(9) 0.5242(10) 0.063(4) Uani 0.5 1 d D . P A -1
N2 N 1.1458(9) 0.7627(11) 0.8945(10) 0.039(4) Uani 0.5 1 d G . P A -1
C9 C 1.0929(8) 0.7341(8) 0.8124(7) 0.027(3) Uani 0.5 1 d DG . P A -1
H9 H 1.094110 0.748538 0.739476 0.032 Uiso 0.5 1 calc R U P A -1
C5 C 1.0379(9) 0.6796(9) 0.8614(8) 0.045(7) Uani 0.5 1 d DG . P A -1
C11 C 1.0568(9) 0.6745(8) 0.9737(8) 0.028(3) Uani 0.5 1 d DG . P A -1
H11 H 1.030192 0.643011 1.024855 0.034 Uiso 0.5 1 calc R U P A -1
N5 N 1.1235(9) 0.7259(11) 0.9941(8) 0.030(4) Uani 0.5 1 d G . P 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 N4 1.996(11) . ?
S1 N6 1.638(14) . ?
S1 N3 1.625(14) . ?
N1 N4 1.4200 . ?
N1 C6 1.4200 . ?
N4 C1 1.4200 . ?
C1 H1 0.9300 . ?
C1 C4 1.4200 . ?
C4 C6 1.4200 . ?
C4 C8 1.435(15) . ?
C6 H6 0.9300 . ?
C8 C10 1.3900 . ?
C8 C2 1.3900 . ?
C10 C12 1.3900 . ?
C10 N3 1.365(16) . ?
C12 C3 1.3900 . ?
C12 N6 1.364(17) . ?
C3 C7 1.3900 . ?
C3 C5 1.601(15) . ?
C7 H7 0.9300 . ?
C7 C2 1.3900 . ?
C2 H2 0.9300 . ?
N2 C9 1.4200 . ?
N2 N5 1.4200 . ?
C9 H9 0.9300 . ?
C9 C5 1.4200 . ?
C5 C11 1.4200 . ?
C11 H11 0.9300 . ?
C11 N5 1.4200 . ?

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
N3 S1 N6 99.3(8) . . ?
N4 N1 C6 108.0 . . ?
N1 N4 Co1 116.3(7) . . ?
C1 N4 Co1 128.6(7) . . ?
C1 N4 N1 108.0 . . ?
N4 C1 H1 126.0 . . ?
N4 C1 C4 108.0 . . ?
C4 C1 H1 126.0 . . ?
C1 C4 C8 125.8(5) . . ?
C6 C4 C1 108.0 . . ?
C6 C4 C8 126.2(5) . . ?
N1 C6 H6 126.0 . . ?
C4 C6 N1 108.0 . . ?
C4 C6 H6 126.0 . . ?
C10 C8 C4 120.4(4) . . ?
C10 C8 C2 120.0 . . ?
C2 C8 C4 119.5(4) . . ?
C8 C10 C12 120.0 . . ?
N3 C10 C8 126.6(7) . . ?
N3 C10 C12 113.4(7) . . ?
C3 C12 C10 120.0 . . ?
N6 C12 C10 113.9(7) . . ?
N6 C12 C3 126.1(7) . . ?
C12 C3 C5 120.1(4) . . ?
C7 C3 C12 120.0 . . ?
C7 C3 C5 119.4(4) . . ?
C3 C7 H7 120.0 . . ?
C3 C7 C2 120.0 . . ?
C2 C7 H7 120.0 . . ?
C8 C2 H2 120.0 . . ?
C7 C2 C8 120.0 . . ?
C7 C2 H2 120.0 . . ?
C12 N6 S1 106.4(8) . . ?
C10 N3 S1 107.0(8) . . ?
N5 N2 C9 108.0 . . ?
N2 C9 H9 126.0 . . ?
C5 C9 N2 108.0 . . ?
C5 C9 H9 126.0 . . ?
C9 C5 C3 126.5(4) . . ?
C11 C5 C3 125.2(5) . . ?
C11 C5 C9 108.0 . . ?
C5 C11 H11 126.0 . . ?
C5 C11 N5 108.0 . . ?
N5 C11 H11 126.0 . . ?
C11 N5 N2 108.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.152 -0.144 -0.840 1106.6 369.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.979
_oxdiff_exptl_absorpt_empirical_full_min 0.628
