# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_TT
_database_code_depnum_ccdc_archive 'CCDC 2417754'
loop_
_audit_author_name
_audit_author_address
'Sung-Chul Kim'
;Korea Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2025-01-17 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;
_chemical_formula_sum            'C54 H78 Cl4 Cu4 N12 O3 S6'
_chemical_formula_weight         1531.600
_symmetry_cell_setting           trigonal
_cell_length_a                   19.636(3)
_cell_length_b                   19.636(3)
_cell_length_c                   31.605(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10553.4(40)
_cell_formula_units_Z            6
_cell_measurement_temperature    293
_exptl_crystal_density_diffrn    1.446

_symmetry_int_tables_number      148
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  -R_3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'x-y, x, -z '
'-x, -y, -z '
'x-1/3, y+1/3, z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 18 0.4556 0.5977 0.3801 1 3.679389
N1 N 18 0.4252 0.5708 0.3419 1 5.000573
H3Z H 18 0.405 0.589 0.3298 1 7.500899
Cl1 Cl 18 0.5403 0.6322 0.4982 1 4.605789
S1 S 18 0.4437 0.6702 0.4033 1 3.639042
Cu1 Cu 18 0.4305 0.6494 0.4763 1 4.01764
O1 O 18 0.525 0.4444 0.4089 1 10.00999
H1 H 18 0.4879 0.408 0.4211 1 15.0018
Cl2 Cl 6 0.3333333 0.6666667 0.301 1 4.578628
Cu2 Cu 6 0.3333333 0.6666667 0.3755 1 3.631304
C2 C 18 0.4346 0.5138 0.3183 1 4.763703
N2 N 18 0.4972 0.5709 0.399 1 4.539149
H1Z H 18 0.508 0.583 0.4232 1 6.790288
H2Z H 18 0.5 0.531 0.3898 1 6.790288
S2 S 18 0.4491 0.765 0.5046 1 3.39167
C3 C 18 0.4897 0.5399 0.2859 1 6.509517
H3 H 18 0.5206 0.5935 0.2806 1 7.816727
N3 N 18 0.597 0.8247 0.4798 1 3.647806
H6Z H 18 0.585 0.784 0.4812 1 5.448022
C4 C 18 0.4988 0.4869 0.2617 1 8.176454
H4 H 18 0.5354 0.5044 0.2398 1 9.790648
N4 N 18 0.5495 0.9104 0.4827 1 4.995362
H4Z H 18 0.513 0.919 0.4839 1 7.500899
H5Z H 18 0.587 0.947 0.4802 1 7.500899
C5 C 18 0.4536 0.4084 0.2699 1 8.343132
H5 H 18 0.4588 0.3723 0.2532 1 10.02752
C6 C 18 0.4009 0.3825 0.3025 1 7.176308
H6 H 18 0.3722 0.3289 0.3082 1 8.606295
C7 C 18 0.3888 0.4338 0.3276 1 5.46555
C8 C 18 0.3299 0.4053 0.3626 1 8.74668
H8A H 18 0.2966 0.3493 0.3604 1 13.18579
H8B H 18 0.2985 0.43 0.3605 1 13.18579
H8C H 18 0.3567 0.4182 0.3893 1 13.18579
C9 C 18 0.5391 0.8393 0.4872 1 3.122269
C10 C 18 0.6771 0.8791 0.4682 1 3.568849
C11 C 18 0.7212 0.9456 0.4924 1 4.777757
H11 H 18 0.6985 0.9568 0.5152 1 5.763849
C12 C 18 0.8002 0.9957 0.4823 1 5.834042
H12 H 18 0.8302 1.0406 0.4985 1 7.027158
C13 C 18 0.8333 0.9792 0.4492 1 5.990218
H13 H 18 0.8859 1.0126 0.4427 1 7.185072
C14 C 18 0.7886 0.9126 0.425 1 5.456786
H14 H 18 0.8117 0.9019 0.4022 1 6.553417
C15 C 18 0.7098 0.8614 0.4343 1 4.354943
C16 C 18 0.6633 0.7877 0.4085 1 6.395504
H16A H 18 0.6899 0.7928 0.3821 1 9.632734
H16B H 18 0.6119 0.7801 0.4029 1 9.632734
H16C H 18 0.6586 0.7434 0.4238 1 9.632734
C17 C 18 0.5581 0.4146 0.381 1 16.22121
H17A H 18 0.6134 0.4536 0.3783 1 19.50234
H17B H 18 0.5342 0.4102 0.3535 1 19.50234
C18 C 18 0.553 0.341 0.3899 1 15.12466
H18A H 18 0.5641 0.3388 0.4193 1 22.66061
H18B H 18 0.5905 0.3356 0.3729 1 22.66061
H18C H 18 0.501 0.299 0.3835 1 22.66061

_exptl_crystal_colour            colorless
_exptl_crystal_description       dodecahedral
_chemical_melting_point          333
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
