# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc20c8d2
_database_code_depnum_ccdc_archive 'CCDC 1857873'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.8b08504 2018
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_chemical_name_mineral           ??
_cell_length_a                   18.4987(4)
_cell_length_b                   18.4987(4)
_cell_length_c                   52.184(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15465.1(9)
_symmetry_space_group_name_H-M   R-3m
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z '
'-y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z '
'x-y, -y, -z '
'x-y, x, -z '
'-x, -x+y, -z '
'x, x-y, z '
'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 '
'-x+y-1/3, y+1/3, z+1/3 '
'-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 '
'y-1/3, x+1/3, -z+1/3 '
'x-y-1/3, -y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z+1/3 '
'x-1/3, x-y+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 '
'-x+y+1/3, y-1/3, z-1/3 '
'-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 '
'y+1/3, x-1/3, -z-1/3 '
'x-y+1/3, -y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z-1/3 '
'x+1/3, x-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
Cu Cu 18 0.5260(4) 0.4740(4) 0.4826(2) 1 2.7(4)
C2 C 36 0.7317(8) 0.5695(15) 0.6117(3) 0.5 4.5(2)
H2 H 36 0.6739(10) 0.5236(15) 0.6042(4) 0.5 5.4(2)
C3 C 36 0.7416(11) 0.589(2) 0.6417(3) 0.5 4.5(2)
C5 C 36 0.7916(8) 0.6892(14) 0.6042(3) 0.5 4.5(2)
H5 H 36 0.7731(10) 0.7220(15) 0.5919(4) 0.5 5.4(2)
C6 C 36 0.8015(11) 0.709(2) 0.6343(4) 0.5 4.5(2)
N1 N 36 0.666(2) 0.516(3) 0.6579(7) 0.292(4) 4.5(2)
O5 O 36 0.624(4) 0.438(3) 0.6485(13) 0.292(4) 5.0(7)
O6 O 36 0.641(6) 0.535(5) 0.6799(16) 0.292(4) 5.0(7)
H6 H 36 0.7895(13) 0.755(2) 0.6417(5) 0.292(4) 5.4(2)
N2 N 36 0.825(3) 0.805(2) 0.6356(11) 0.208(4) 5.0(7)
O1 O 36 0.781(6) 0.832(4) 0.622(2) 0.208(4) 5.0(7)
O2 O 36 0.884(9) 0.858(4) 0.652(3) 0.208(4) 5.0(7)
H3 H 36 0.6903(15) 0.556(3) 0.6540(4) 0.208(4) 5.4(2)
C8 C 36 0.7155(3) 0.5604(3) 0.53367(17) 1 4.5(2)
C9 C 36 0.7293(4) 0.5880(6) 0.5588(2) 1 4.5(2)
H9 H 36 0.6853(7) 0.5985(8) 0.5683(3) 1 5.4(2)
C11 C 36 0.6370(5) 0.5453(2) 0.51992(18) 1 4.5(2)
O3 O 36 0.5855(6) 0.5619(6) 0.5327(2) 1 4.5(2)
O4 O 36 0.6265(6) 0.5167(7) 0.4962(2) 1 4.5(2)
H7b H 18 0.7630(8) 0.5260(16) 0.5017(5) 1 5.4(2)
C7b C 18 0.7737(5) 0.5473(10) 0.5216(3) 1 4.5(2)
C10b C 18 0.8008(5) 0.6017(9) 0.5707(3) 1 4.5(2)
C1b C 18 0.8102(5) 0.6205(10) 0.5939(3) 1 4.5(2)
C4b C 18 0.8301(5) 0.6601(10) 0.6524(3) 1 4.5(2)
####################################################################### 
# 
# 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 1860478'
_audit_update_record             
;
2018-08-06 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_chemical_name_mineral           ??
_cell_length_a                   18.4991(6)
_cell_length_b                   18.4991(6)
_cell_length_c                   52.160(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15458.6(13)
_symmetry_space_group_name_H-M   R-3m
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z '
'-y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z '
'x-y, -y, -z '
'x-y, x, -z '
'-x, -x+y, -z '
'x, x-y, z '
'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 '
'-x+y-1/3, y+1/3, z+1/3 '
'-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 '
'y-1/3, x+1/3, -z+1/3 '
'x-y-1/3, -y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z+1/3 '
'x-1/3, x-y+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 '
'-x+y+1/3, y-1/3, z-1/3 '
'-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 '
'y+1/3, x-1/3, -z-1/3 '
'x-y+1/3, -y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z-1/3 '
'x+1/3, x-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
Cu Cu 18 0.5194(3) 0.4806(3) 0.4806(3) 1 0.1(6)
C2 C 36 0.7375(10) 0.5662(19) 0.6168(4) 0.5 1.7(2)
H2 H 36 0.6794(15) 0.516(2) 0.6099(6) 0.5 2.0(3)
C3 C 36 0.7483(14) 0.588(3) 0.6446(4) 0.5 1.7(2)
C5 C 36 0.7971(11) 0.6852(18) 0.6081(4) 0.5 1.7(2)
H5 H 36 0.7818(15) 0.7203(19) 0.5949(6) 0.5 2.0(3)
C6 C 36 0.8079(14) 0.707(2) 0.6359(5) 0.5 1.7(2)
N2 N 36 0.782(3) 0.761(3) 0.6458(11) 0.5 5.0(7)
O1 O 36 0.710(4) 0.730(5) 0.6589(19) 0.5 5.0(7)
O2 O 36 0.833(6) 0.844(3) 0.644(3) 0.5 5.0(7)
H3 H 36 0.6980(19) 0.553(3) 0.6578(5) 0.5 2.0(3)
C8 C 36 0.7184(4) 0.5613(5) 0.5331(2) 1 1.7(2)
C9 C 36 0.7344(4) 0.5933(8) 0.5567(3) 1 1.7(2)
H9 H 36 0.6905(10) 0.6062(10) 0.5662(4) 1 2.0(3)
C11 C 36 0.6354(7) 0.5424(4) 0.5192(2) 1 1.7(2)
O3 O 36 0.5789(9) 0.5529(10) 0.5332(3) 1 1.7(2)
O4 O 36 0.6263(8) 0.5170(11) 0.4943(4) 1 1.7(2)
H7b H 18 0.7596(15) 0.519(3) 0.5025(8) 1 2.0(3)
C7b C 18 0.7732(7) 0.5465(14) 0.5214(4) 1 1.7(2)
C10b C 18 0.8047(6) 0.6093(12) 0.5683(4) 1 1.7(2)
C1b C 18 0.8074(6) 0.6147(13) 0.5989(4) 1 1.7(2)
C4b C 18 0.8288(8) 0.6577(15) 0.6535(4) 1 1.7(2)
C1_1 C 36 0.02(15) 0.034(7) 0.8415(9) 0.167(5) 6.4(7)
O1_1 O 36 0.00(18) 0.00(6) 0.821(8) 0.167(5) 6.4(7)
O2_1 O 36 0.03(18) 0.06(6) 0.862(8) 0.167(5) 6.4(7)
C1_2 C 36 0.333(2) 0.915(3) 0.1038(10) 0.200(7) 6.4(7)
O1_2 O 36 0.366(5) 0.970(5) 0.1184(17) 0.200(7) 6.4(7)
O2_2 O 36 0.300(5) 0.860(5) 0.0893(17) 0.200(7) 6.4(7)
C1_3 C 36 0.4346(14) 0.6410(12) 0.3742(3) 0.500(10) 6.4(7)
O1_3 O 36 0.385(3) 0.635(2) 0.3894(8) 0.500(10) 6.4(7)
O2_3 O 36 0.484(3) 0.647(2) 0.3591(8) 0.500(10) 6.4(7)
C1_4 C 36 0.8574(11) 0.9802(12) 0.8832(3) 0.489(7) 6.4(7)
O1_4 O 36 0.8118(15) 0.9082(13) 0.8817(11) 0.489(7) 6.4(7)
O2_4 O 36 0.9031(15) 1.0521(13) 0.8846(11) 0.489(7) 6.4(7)
C1_5 C 36 0.5188(18) 0.5756(19) 0.5899(6) 0.279(7) 6.4(7)
O1_5 O 36 0.50(6) 0.51(3) 0.581(14) 0.279(7) 6.4(7)
O2_5 O 36 0.54(6) 0.64(3) 0.599(14) 0.279(7) 6.4(7)
C1_6 C 36 0.5111(17) 0.619(3) 0.6535(5) 0.285(8) 6.4(7)
O1_6 O 36 0.474(3) 0.547(3) 0.657(4) 0.285(8) 6.4(7)
O2_6 O 36 0.548(3) 0.691(3) 0.651(4) 0.285(8) 6.4(7)
