# Electronic Supplementary Material (ESI) for ChemComm.
# 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_Cu_cage
_database_code_depnum_ccdc_archive 'CCDC 2085461'
loop_
_audit_author_name
_audit_author_address
'Wenyang Gao'
;New Mexico Institute of Mining and Technology
United States of America
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H116 Cu12 N12 O64, 5[C3H7NO]'
_chemical_formula_sum            'C123 H151 Cu12 N17 O69'
_chemical_formula_weight         3734.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2467 0.4706 '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 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 '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      cubic
_space_group_IT_number           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -4 2 3'
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+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   20.746(3)
_cell_length_b                   20.746(3)
_cell_length_c                   20.746(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8928(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9037
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      18.42
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8873.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            177274
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         18.530
_diffrn_reflns_theta_min         1.141
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Pilatus3 X CdTe 1M'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3054
_reflns_number_total             3122
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+11.6304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4-H4A
 0.85 with sigma of 0.001
 O4-H4B
 0.85 with sigma of 0.001
 H4A-Cu1
 3 with sigma of 0.01
 H4B-Cu1
 3 with sigma of 0.01
 H4B-H4A
 1.38 with sigma of 0.001
 O4-H4B \\sim O4-H4A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(O1) = Uanis(Cu1)
4. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H1A(0.5) H1B(0.5) H1C(0.5) O4(0.16667)
 H4A(0.16667) H4B(0.16667)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cu1 Cu 0.44858(2) 0.17979(2) 0.55142(2) 0.01571(9) Uani 1 2 d DS T P . .
O2 O 0.44980(9) 0.18972(8) 0.64496(7) 0.0219(3) Uani 1 1 d . . . . .
O1 O 0.54091(7) 0.17432(11) 0.54091(7) 0.01571(9) Uani 1 2 d S T P . .
O3 O 0.46327(8) 0.08445(8) 0.67044(8) 0.0207(3) Uani 1 1 d . . . . .
N1 N 0.46593(12) 0.13399(8) 0.86601(8) 0.0141(4) Uani 1 2 d S T P . .
C4 C 0.45803(14) 0.22790(9) 0.77210(9) 0.0166(5) Uani 1 2 d S T P . .
H4 H 0.455609 0.260237 0.739763 0.020 Uiso 1 2 calc R U P . .
C2 C 0.45739(9) 0.14270(10) 0.68363(9) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.47134(15) 0.08400(9) 0.91600(9) 0.0166(4) Uani 1 2 d S T P . .
H6A H 0.467166 0.041346 0.896133 0.025 Uiso 0.5 1 calc R U P A -1
H6B H 0.437061 0.089912 0.947958 0.025 Uiso 0.5 1 calc R U P A -1
H6C H 0.513410 0.087436 0.937216 0.025 Uiso 0.5 1 calc R U P A -1
C3 C 0.45982(9) 0.16261(9) 0.75457(9) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.46426(9) 0.11639(10) 0.80239(9) 0.0157(3) Uani 1 1 d . . . . .
H5 H 0.466174 0.072072 0.791024 0.019 Uiso 1 1 calc R U . . .
C1 C 0.58781(9) 0.19402(14) 0.58781(9) 0.01571(9) Uani 1 2 d S T P . .
H1A H 0.602268 0.237940 0.578134 0.024 Uiso 0.5 1 calc R U P B -1
H1B H 0.624759 0.164620 0.586443 0.024 Uiso 0.5 1 calc R U P B -1
H1C H 0.568425 0.192954 0.630875 0.024 Uiso 0.5 1 calc R U P B -1
O4 O 0.4533(2) 0.2994(3) 0.5467(2) 0.0295(15) Uani 0.3333 2 d DS T P . .
H4A H 0.4306(4) 0.3249(6) 0.5694(4) 0.044 Uiso 0.3333 2 d DS U P . .
H4B H 0.4776(4) 0.3216(6) 0.5224(4) 0.044 Uiso 0.3333 2 d DS U 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 Cu1 3.0174(9) 3_656 ?
Cu1 O2 1.9516(15) . ?
Cu1 O2 1.9515(16) 23_656 ?
Cu1 O1 1.9312(13) 3_656 ?
Cu1 O1 1.9312(13) . ?
O2 C2 1.273(2) . ?
O1 C1 1.435(3) . ?
O3 C2 1.245(2) . ?
N1 C6 1.471(4) . ?
N1 C5 1.370(2) 20_566 ?
N1 C5 1.370(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.403(2) 20_566 ?
C4 C3 1.403(2) . ?
C2 C3 1.529(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O4 H4A 0.8490(11) . ?
O4 H4B 0.8490(12) . ?

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
O2 Cu1 Cu1 133.94(6) 23_656 3_656 ?
O2 Cu1 Cu1 133.94(6) . 3_656 ?
O2 Cu1 O2 90.84(11) 23_656 . ?
O1 Cu1 Cu1 38.63(5) . 3_656 ?
O1 Cu1 Cu1 38.63(5) 3_656 3_656 ?
O1 Cu1 O2 172.30(8) 3_656 . ?
O1 Cu1 O2 172.30(8) . 23_656 ?
O1 Cu1 O2 96.06(7) 3_656 23_656 ?
O1 Cu1 O2 96.06(7) . . ?
O1 Cu1 O1 76.85(10) 3_656 . ?
C2 O2 Cu1 123.19(14) . . ?
Cu1 O1 Cu1 102.74(10) . 3_656 ?
C1 O1 Cu1 125.38(7) . . ?
C1 O1 Cu1 125.38(7) . 3_656 ?
C5 N1 C6 119.56(12) . . ?
C5 N1 C6 119.57(12) 20_566 . ?
C5 N1 C5 120.8(2) 20_566 . ?
C3 C4 H4 120.0 . . ?
C3 C4 H4 120.0 20_566 . ?
C3 C4 C3 120.0(2) 20_566 . ?
O2 C2 C3 113.80(17) . . ?
O3 C2 O2 128.14(19) . . ?
O3 C2 C3 118.06(18) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C3 C2 120.62(18) . . ?
C5 C3 C4 119.04(19) . . ?
C5 C3 C2 120.35(18) . . ?
N1 C5 C3 120.54(19) . . ?
N1 C5 H5 119.7 . . ?
C3 C5 H5 119.7 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H4A O4 H4B 108.8(2) . . ?

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
Cu1 O2 C2 O3 -2.2(3) . . . . ?
Cu1 O2 C2 C3 177.29(13) . . . . ?
O2 C2 C3 C4 -4.1(3) . . . . ?
O2 C2 C3 C5 176.38(19) . . . . ?
O3 C2 C3 C4 175.5(2) . . . . ?
O3 C2 C3 C5 -4.1(3) . . . . ?
C4 C3 C5 N1 1.0(3) . . . . ?
C2 C3 C5 N1 -179.47(19) . . . . ?
C6 N1 C5 C3 -179.4(2) . . . . ?
C3 C4 C3 C2 179.53(16) 20_566 . . . ?
C3 C4 C3 C5 -0.9(4) 20_566 . . . ?
C5 N1 C5 C3 -1.0(4) 20_566 . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 401 electrons were 
found in a volume of 2915Å³ in 1 void per unit cell. 
This is consistent with the presence of 
10[(C3H7NO)] per Unit Cell 
which account for 400 electrons 
per unit cell.
;
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 -0.426 -0.238 0.574 2915.0 400.7 '10 (3C7HNO)'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
