# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1865503'
loop_
_audit_author_name
_audit_author_address
'Jiyoung Lee'
;Ulsan National Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2018-09-03 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C324 H240 Cu12 N12 O108 Zn12'
_chemical_formula_weight         7576.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3320 1.2369 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   46.455(5)
_cell_length_b                   46.455(5)
_cell_length_c                   46.455(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     100252(35)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    169923
_cell_measurement_theta_min      1.221
_cell_measurement_theta_max      24.990

_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.502
_exptl_crystal_F_000             15360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            122901
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         1.221
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4461
_reflns_number_gt                3362
_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.
 
 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       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.1530P)²+176.0708P] 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         4461
_refine_ls_number_parameters     107
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2888
_refine_ls_wR_factor_gt          0.2707
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_restrained_S_all      1.455
_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
Cu1 Cu 0.500000 0.34184(2) 0.65816(2) 0.0606(4) Uani 1 4 d S T P . .
Zn1 Zn 0.500000 0.30015(2) 0.69985(2) 0.0664(4) Uani 1 4 d S T P . .
C1 C 0.53850(14) 0.34922(14) 0.70472(13) 0.116(2) Uani 1 1 d . . . . .
C2 C 0.56184(16) 0.36417(16) 0.71974(16) 0.151(4) Uani 1 1 d . . . . .
C3 C 0.5714(2) 0.3553(2) 0.74689(19) 0.189(4) Uani 1 1 d . U . . .
H3 H 0.561560 0.340058 0.756369 0.226 Uiso 1 1 calc R U . . .
C4 C 0.5942(2) 0.3677(2) 0.7601(2) 0.210(4) Uani 1 1 d . U . . .
H4 H 0.601321 0.359876 0.777603 0.252 Uiso 1 1 calc R U . . .
C5 C 0.6077(2) 0.3923(2) 0.7478(3) 0.169(4) Uani 1 2 d S TU P . .
C6 C 0.59781(17) 0.40219(17) 0.72052(19) 0.130(4) Uani 1 2 d S T P . .
C7 C 0.57516(13) 0.38805(12) 0.70756(12) 0.1045(19) Uani 1 1 d . . . . .
H7 H 0.568362 0.394923 0.689534 0.125 Uiso 1 1 calc R U . . .
O1 O 0.52966(6) 0.35978(6) 0.68202(6) 0.0727(8) Uani 1 1 d . . . . .
O2 O 0.52988(13) 0.32621(11) 0.71496(12) 0.182(3) Uani 1 1 d . U . . .
N1L N 0.500000 0.26928(8) 0.73072(8) 0.0534(13) Uani 1 4 d S T P . .
C1L C 0.5149(3) 0.2798(2) 0.7569(2) 0.129(6) Uani 0.5 1 d . . P . 1
C2L C 0.4706(3) 0.26193(19) 0.73807(19) 0.121(8) Uani 0.5 2 d S T P . 2
O1L O 0.500000 0.37493(9) 0.62507(9) 0.099(2) Uani 1 4 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
Cu1 O1 1.955(3) 100_655 ?
Cu1 O1 1.955(3) 19_666 ?
Cu1 O1 1.955(3) 114_566 ?
Cu1 O1 1.955(3) . ?
Cu1 O1L 2.174(6) . ?
Cu1 Zn1 2.7391(12) . ?
Zn1 O2 1.971(4) 19_666 ?
Zn1 O2 1.971(4) 114_566 ?
Zn1 O2 1.971(4) 100_655 ?
Zn1 O2 1.971(4) . ?
Zn1 N1L 2.028(5) . ?
C1 O1 1.233(5) . ?
C1 O2 1.237(6) . ?
C1 C2 1.464(8) . ?
C2 C7 1.391(7) . ?
C2 C3 1.400(9) . ?
C3 C4 1.353(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.425(12) . ?
C6 C7 1.379(6) . ?
C6 C7 1.379(6) 109_665 ?
C7 H7 0.9500 . ?
N1L C2L 1.448(13) . ?
N1L C2L 1.448(13) 100_655 ?
N1L C1L 1.480(10) 19_666 ?
N1L C1L 1.480(10) 114_566 ?
N1L C1L 1.480(10) 100_655 ?
N1L C1L 1.480(10) . ?
C1L C1L 1.38(3) 100_655 ?
C1L C1L 1.509(17) 139_545 ?
C2L C2L 1.57(2) 28_556 ?

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 Cu1 O1 89.25(18) 100_655 19_666 ?
O1 Cu1 O1 168.57(15) 100_655 114_566 ?
O1 Cu1 O1 89.62(18) 19_666 114_566 ?
O1 Cu1 O1 89.62(18) 100_655 . ?
O1 Cu1 O1 168.57(15) 19_666 . ?
O1 Cu1 O1 89.24(18) 114_566 . ?
O1 Cu1 O1L 95.72(8) 100_655 . ?
O1 Cu1 O1L 95.72(8) 19_666 . ?
O1 Cu1 O1L 95.72(8) 114_566 . ?
O1 Cu1 O1L 95.72(8) . . ?
O1 Cu1 Zn1 84.28(8) 100_655 . ?
O1 Cu1 Zn1 84.28(8) 19_666 . ?
O1 Cu1 Zn1 84.28(8) 114_566 . ?
O1 Cu1 Zn1 84.28(8) . . ?
O1L Cu1 Zn1 180.00(16) . . ?
O2 Zn1 O2 89.5(4) 19_666 114_566 ?
O2 Zn1 O2 86.7(4) 19_666 100_655 ?
O2 Zn1 O2 159.0(2) 114_566 100_655 ?
O2 Zn1 O2 159.0(2) 19_666 . ?
O2 Zn1 O2 86.7(4) 114_566 . ?
O2 Zn1 O2 89.5(4) 100_655 . ?
O2 Zn1 N1L 100.52(12) 19_666 . ?
O2 Zn1 N1L 100.52(12) 114_566 . ?
O2 Zn1 N1L 100.52(12) 100_655 . ?
O2 Zn1 N1L 100.51(11) . . ?
O2 Zn1 Cu1 79.48(12) 19_666 . ?
O2 Zn1 Cu1 79.48(12) 114_566 . ?
O2 Zn1 Cu1 79.48(12) 100_655 . ?
O2 Zn1 Cu1 79.49(11) . . ?
N1L Zn1 Cu1 180.00(15) . . ?
O1 C1 O2 124.4(5) . . ?
O1 C1 C2 117.7(4) . . ?
O2 C1 C2 117.8(5) . . ?
C7 C2 C3 117.4(6) . . ?
C7 C2 C1 120.9(5) . . ?
C3 C2 C1 121.6(5) . . ?
C4 C3 C2 122.1(7) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 120.4(7) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C4 123.1(10) 109_665 . ?
C4 C5 C6 118.3(5) 109_665 . ?
C4 C5 C6 118.3(5) . . ?
C7 C6 C7 122.4(6) . 109_665 ?
C7 C6 C5 118.8(3) . . ?
C7 C6 C5 118.8(3) 109_665 . ?
C6 C7 C2 122.8(5) . . ?
C6 C7 H7 118.6 . . ?
C2 C7 H7 118.6 . . ?
C1 O1 Cu1 123.4(3) . . ?
C1 O2 Zn1 128.5(4) . . ?
C2L N1L C2L 141.1(11) . 100_655 ?
C2L N1L C1L 56.3(6) . 19_666 ?
C2L N1L C1L 108.9(6) 100_655 19_666 ?
C2L N1L C1L 108.9(6) . 114_566 ?
C2L N1L C1L 56.3(6) 100_655 114_566 ?
C1L N1L C1L 55.6(12) 19_666 114_566 ?
C2L N1L C1L 56.3(6) . 100_655 ?
C2L N1L C1L 108.9(6) 100_655 100_655 ?
C1L N1L C1L 109.0(11) 19_666 100_655 ?
C1L N1L C1L 139.5(8) 114_566 100_655 ?
C1L N1L C1L 139.5(8) 19_666 . ?
C1L N1L C1L 109.0(11) 114_566 . ?
C1L N1L C1L 55.6(12) 100_655 . ?
C2L N1L Zn1 109.5(5) . . ?
C2L N1L Zn1 109.5(5) 100_655 . ?
C1L N1L Zn1 110.2(4) 19_666 . ?
C1L N1L Zn1 110.2(4) 114_566 . ?
C1L N1L Zn1 110.2(4) 100_655 . ?
C1L N1L Zn1 110.2(4) . . ?
C1L C1L N1L 62.2(6) 100_655 . ?
C1L C1L C1L 89.998(3) 100_655 139_545 ?
N1L C1L C1L 110.2(4) . 139_545 ?
N1L C2L C2L 109.5(5) . 28_556 ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.078



