# 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_h-148
_database_code_depnum_ccdc_archive 'CCDC 2193697'
loop_
_audit_author_name
_audit_author_address
'Chunying Tang tang'
;Shandong Normal University
China
;
_audit_update_record             
;
2022-07-30 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H48 Ag6 Co2 I12 N12'
_chemical_formula_sum            'C60 H48 Ag6 Co2 I12 N12'
_chemical_formula_weight         3224.98

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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'
'-y, x-y, z'
'-x+y, -x, z'
'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+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, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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+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'

_cell_length_a                   17.1262(2)
_cell_length_b                   17.1262(2)
_cell_length_c                   23.1047(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5868.85(19)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3343
_cell_measurement_theta_min      3.7130
_cell_measurement_theta_max      29.0620

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.737
_exptl_crystal_F_000             4392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.660
_shelx_estimated_absorpt_T_min   0.287
_shelx_estimated_absorpt_T_max   0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_reflns_number            4903
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.264
_diffrn_reflns_theta_max         25.317
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2377
_reflns_number_gt                2123
_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.
 
 _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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0320P)²+24.7921P] 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_number_reflns         2377
_refine_ls_number_parameters     139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_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
Ag1 Ag 0.50389(3) 0.67876(3) 0.12768(2) 0.05051(16) Uani 1 1 d . . . . .
I1 I 0.34327(2) 0.52103(2) 0.08117(2) 0.03448(12) Uani 1 1 d . . . . .
I2 I 0.66723(2) 0.69464(3) 0.09182(2) 0.04070(13) Uani 1 1 d . . . . .
Co1 Co 0.333333 0.666667 0.83669(4) 0.0194(2) Uani 1 3 d S T P . .
N1 N 0.4207(2) 0.6533(2) 0.88174(16) 0.0229(8) Uani 1 1 d . . . . .
N2 N 0.3272(2) 0.5682(2) 0.79230(16) 0.0220(8) Uani 1 1 d . . . . .
C1 C 0.4637(3) 0.7004(3) 0.9290(2) 0.0322(11) Uani 1 1 d . . . . .
H1 H 0.455948 0.748069 0.940515 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5193(3) 0.6803(4) 0.9613(2) 0.0359(12) Uani 1 1 d . . . . .
H2 H 0.549460 0.714637 0.993564 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5294(3) 0.6081(4) 0.9446(2) 0.0355(12) Uani 1 1 d . . . . .
H3 H 0.563655 0.591031 0.966813 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4880(3) 0.5620(3) 0.8948(2) 0.0317(11) Uani 1 1 d . . . . .
H4 H 0.496485 0.515285 0.882052 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4339(3) 0.5856(3) 0.8639(2) 0.0235(10) Uani 1 1 d . . . . .
C6 C 0.3835(3) 0.5395(3) 0.8116(2) 0.0242(10) Uani 1 1 d . . . . .
C7 C 0.3912(3) 0.4725(3) 0.7829(2) 0.0325(12) Uani 1 1 d . . . . .
H7 H 0.430369 0.453939 0.796578 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3406(4) 0.4340(4) 0.7344(2) 0.0395(13) Uani 1 1 d . . . . .
H8 H 0.346445 0.390292 0.714017 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2806(4) 0.4609(4) 0.7159(2) 0.0405(13) Uani 1 1 d . . . . .
H9 H 0.243968 0.433988 0.683868 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2759(3) 0.5282(3) 0.7458(2) 0.0296(11) Uani 1 1 d . . . . .
H10 H 0.235885 0.546390 0.733264 0.036 Uiso 1 1 calc R U . . .


_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
Ag1 I2 2.7973(6) . ?
Ag1 I1 2.8864(7) 15 ?
Ag1 I1 2.9023(6) 2_665 ?
Ag1 I1 2.9305(6) . ?
Ag1 Ag1 3.3491(7) 14_455 ?
Ag1 Ag1 3.3492(7) 15 ?
Co1 N1 1.927(4) 2_665 ?
Co1 N1 1.927(4) . ?
Co1 N1 1.927(4) 3_565 ?
Co1 N2 1.931(4) 2_665 ?
Co1 N2 1.931(4) 3_565 ?
Co1 N2 1.931(4) . ?
N1 C1 1.339(6) . ?
N1 C5 1.353(6) . ?
N2 C10 1.339(6) . ?
N2 C6 1.358(6) . ?
C1 C2 1.381(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.465(6) . ?
C6 C7 1.387(6) . ?
C7 C8 1.368(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?

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
I2 Ag1 I1 112.000(19) . 15 ?
I2 Ag1 I1 111.796(19) . 2_665 ?
I1 Ag1 I1 109.264(19) 15 2_665 ?
I2 Ag1 I1 114.40(2) . . ?
I1 Ag1 I1 108.489(19) 15 . ?
I1 Ag1 I1 100.20(2) 2_665 . ?
I2 Ag1 Ag1 125.380(19) . 14_455 ?
I1 Ag1 Ag1 54.876(18) 15 14_455 ?
I1 Ag1 Ag1 122.650(12) 2_665 14_455 ?
I1 Ag1 Ag1 54.229(11) . 14_455 ?
I2 Ag1 Ag1 122.998(19) . 15 ?
I1 Ag1 Ag1 55.466(18) 15 15 ?
I1 Ag1 Ag1 54.423(11) 2_665 15 ?
I1 Ag1 Ag1 122.299(11) . 15 ?
Ag1 Ag1 Ag1 93.78(2) 14_455 15 ?
Ag1 I1 Ag1 70.697(14) 14_455 3_565 ?
Ag1 I1 Ag1 70.302(14) 14_455 . ?
Ag1 I1 Ag1 113.93(2) 3_565 . ?
N1 Co1 N1 93.59(16) 2_665 . ?
N1 Co1 N1 93.58(16) 2_665 3_565 ?
N1 Co1 N1 93.59(15) . 3_565 ?
N1 Co1 N2 83.66(16) 2_665 2_665 ?
N1 Co1 N2 88.42(15) . 2_665 ?
N1 Co1 N2 176.70(15) 3_565 2_665 ?
N1 Co1 N2 88.42(15) 2_665 3_565 ?
N1 Co1 N2 176.70(15) . 3_565 ?
N1 Co1 N2 83.66(16) 3_565 3_565 ?
N2 Co1 N2 94.42(15) 2_665 3_565 ?
N1 Co1 N2 176.70(15) 2_665 . ?
N1 Co1 N2 83.66(15) . . ?
N1 Co1 N2 88.42(15) 3_565 . ?
N2 Co1 N2 94.42(16) 2_665 . ?
N2 Co1 N2 94.42(16) 3_565 . ?
C1 N1 C5 119.1(4) . . ?
C1 N1 Co1 126.6(3) . . ?
C5 N1 Co1 114.2(3) . . ?
C10 N2 C6 118.8(4) . . ?
C10 N2 Co1 127.4(3) . . ?
C6 N2 Co1 113.8(3) . . ?
N1 C1 C2 122.1(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 118.7(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C6 114.0(4) . . ?
C4 C5 C6 124.8(4) . . ?
N2 C6 C7 121.4(4) . . ?
N2 C6 C5 114.2(4) . . ?
C7 C6 C5 124.5(4) . . ?
C8 C7 C6 119.5(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.1(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 122.1(5) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?

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
C5 N1 C1 C2 -1.9(7) . . . . ?
Co1 N1 C1 C2 174.2(4) . . . . ?
N1 C1 C2 C3 -1.2(8) . . . . ?
C1 C2 C3 C4 3.7(8) . . . . ?
C2 C3 C4 C5 -3.1(8) . . . . ?
C1 N1 C5 C4 2.6(7) . . . . ?
Co1 N1 C5 C4 -174.0(4) . . . . ?
C1 N1 C5 C6 -179.7(4) . . . . ?
Co1 N1 C5 C6 3.7(5) . . . . ?
C3 C4 C5 N1 0.0(7) . . . . ?
C3 C4 C5 C6 -177.5(5) . . . . ?
C10 N2 C6 C7 2.5(7) . . . . ?
Co1 N2 C6 C7 -176.6(4) . . . . ?
C10 N2 C6 C5 -177.8(4) . . . . ?
Co1 N2 C6 C5 3.1(5) . . . . ?
N1 C5 C6 N2 -4.5(6) . . . . ?
C4 C5 C6 N2 173.1(4) . . . . ?
N1 C5 C6 C7 175.2(4) . . . . ?
C4 C5 C6 C7 -7.2(8) . . . . ?
N2 C6 C7 C8 -0.4(8) . . . . ?
C5 C6 C7 C8 179.9(5) . . . . ?
C6 C7 C8 C9 -2.0(8) . . . . ?
C7 C8 C9 C10 2.4(8) . . . . ?
C6 N2 C10 C9 -2.1(7) . . . . ?
Co1 N2 C10 C9 176.9(4) . . . . ?
C8 C9 C10 N2 -0.3(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 N2 0.93 2.52 3.021(6) 113.8 3_565 yes
C4 H4 I2 0.93 3.33 3.847(5) 117.6 10_666 yes
C4 H4 I1 0.93 3.22 3.845(5) 126.7 10_666 yes
C2 H2 I2 0.93 3.17 3.867(5) 133.5 1_556 yes
C1 H1 N1 0.93 2.46 2.971(6) 114.4 2_665 yes

_refine_diff_density_max         1.070
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.146



