# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_08161_0m
_database_code_depnum_ccdc_archive 'CCDC 2175310'
loop_
_audit_author_name
_audit_author_address
'Hui Wang'
;soochow university
China
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.5549(9)
_cell_length_b                   11.1032(12)
_cell_length_c                   17.0569(18)
_cell_angle_alpha                88.391(4)
_cell_angle_beta                 89.786(4)
_cell_angle_gamma                77.616(4)
_cell_volume                     1396.95
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N001 N 0.7120(4) 0.0265(2) 0.46625(15)
N002 N 0.2579(4) 0.7640(2) 0.85901(15)
N003 N 0.5961(4) 0.0880(2) 0.30976(15)
N004 N 1.1250(4) -0.4667(3) 0.39956(18)
C20 C 0.3003(4) 0.6725(3) 0.80287(18)
C14 C 0.4436(4) 0.3951(3) 0.62882(19)
C7 C 0.7077(4) -0.0243(3) 0.32888(18)
C11 C 0.5487(4) 0.2231(3) 0.50945(18)
C4 C 0.9311(4) -0.2501(3) 0.36613(19)
C21 C 0.1824(4) 0.6694(3) 0.74025(18)
C27 C 0.1115(5) 0.8647(3) 0.84788(19)
C26 C -0.0124(5) 0.8670(3) 0.78739(19)
C9 C 0.6062(4) 0.1347(3) 0.44646(18)
C6 C 0.7643(4) -0.0532(3) 0.40671(18)
C32 C 0.3861(5) 0.7654(3) 0.92093(19)
C17 C 0.3945(4) 0.4891(3) 0.69036(18)
C18 C 0.5075(5) 0.4954(3) 0.75293(19)
H18 H 0.618644 0.436528 0.757918
C12 C 0.6104(5) 0.1970(3) 0.58604(19)
H12 H 0.689080 0.119901 0.598263
C22 C -0.0036(4) 0.7570(3) 0.73458(18)
C23 C 0.2329(4) 0.5775(3) 0.68607(19)
H23 H 0.152856 0.574614 0.643678
C25 C -0.1464(4) 0.6864(3) 0.7642(2)
H25A H -0.142520 0.614113 0.732035
H25B H -0.267117 0.740528 0.760556
H25C H -0.120465 0.659476 0.818990
C13 C 0.5599(4) 0.2808(3) 0.64490(19)
H13 H 0.604462 0.260615 0.696682
C2 C 0.8780(5) -0.2196(3) 0.28732(19)
C10 C 0.5512(4) 0.1631(3) 0.36755(19)
H10 H 0.476862 0.242054 0.355924
C3 C 1.0425(5) -0.3704(3) 0.38512(19)
C5 C 0.8778(4) -0.1690(3) 0.42434(19)
H5 H 0.917036 -0.190305 0.476730
C31 C -0.1562(5) 0.9685(3) 0.7802(2)
H31 H -0.242189 0.970895 0.739346
C19 C 0.4631(5) 0.5848(3) 0.80820(19)
H19 H 0.544033 0.586912 0.850391
C8 C 0.7657(5) -0.1077(3) 0.26921(19)
H8 H 0.727648 -0.087090 0.216596
C15 C 0.3794(5) 0.4188(3) 0.55322(19)
H15 H 0.297888 0.494864 0.541243
N00V N 1.0012(5) -0.3699(3) 0.17800(19)
C16 C 0.4296(4) 0.3354(3) 0.49423(19)
H16 H 0.382313 0.355061 0.442813
C24 C -0.0463(5) 0.8005(3) 0.64899(18)
H24A H 0.049836 0.839526 0.628608
H24B H -0.162428 0.860185 0.646613
H24C H -0.053355 0.729497 0.617208
C28 C 0.0902(5) 0.9633(3) 0.89909(19)
H28 H 0.175006 0.961479 0.940327
C29 C -0.0539(5) 1.0631(3) 0.8898(2)
H29 H -0.067101 1.129839 0.924501
C33 C 0.5191(5) 0.8330(3) 0.9094(2)
H33 H 0.520158 0.879848 0.861995
C30 C -0.1783(5) 1.0663(3) 0.8305(2)
H30 H -0.277734 1.134634 0.824273
C1 C 0.9443(5) -0.3045(3) 0.2265(2)
C37 C 0.3810(6) 0.6970(3) 0.9885(2)
H37 H 0.289713 0.651024 0.996776
C36 C 0.5169(8) 0.6972(4) 1.0460(2)
H36 H 0.518930 0.650038 1.093518
C34 C 0.6489(6) 0.8333(4) 0.9653(3)
H34 H 0.739626 0.879751 0.957086
C35 C 0.6449(7) 0.7659(5) 1.0323(3)
H35 H 0.734150 0.766186 1.071308
N001 N 0.2880(4) 0.9735(2) 0.53375(15)
N002 N 0.7421(4) 0.2360(2) 0.14099(15)
N003 N 0.4039(4) 0.9120(2) 0.69024(15)
N004 N -0.1250(4) 1.4667(3) 0.60044(18)
C20 C 0.6997(4) 0.3275(3) 0.19713(18)
C14 C 0.5564(4) 0.6049(3) 0.37118(19)
C7 C 0.2923(4) 1.0243(3) 0.67112(18)
C11 C 0.4513(4) 0.7769(3) 0.49055(18)
C4 C 0.0689(4) 1.2501(3) 0.63387(19)
C21 C 0.8176(4) 0.3306(3) 0.25975(18)
C27 C 0.8885(5) 0.1353(3) 0.15212(19)
C26 C 1.0124(5) 0.1330(3) 0.21261(19)
C9 C 0.3938(4) 0.8653(3) 0.55354(18)
C6 C 0.2357(4) 1.0532(3) 0.59329(18)
C32 C 0.6139(5) 0.2346(3) 0.07907(19)
C17 C 0.6055(4) 0.5109(3) 0.30964(18)
C18 C 0.4925(5) 0.5046(3) 0.24707(19)
H18 H 0.381356 0.563472 0.242082
C12 C 0.3896(5) 0.8030(3) 0.41396(19)
H12 H 0.310920 0.880099 0.401737
C22 C 1.0036(4) 0.2430(3) 0.26542(18)
C23 C 0.7671(4) 0.4225(3) 0.31393(19)
H23 H 0.847144 0.425386 0.356322
C25 C 1.1464(4) 0.3136(3) 0.2358(2)
H25A H 1.142520 0.385887 0.267965
H25B H 1.267117 0.259472 0.239444
H25C H 1.120465 0.340524 0.181010
C13 C 0.4401(4) 0.7192(3) 0.35510(19)
H13 H 0.395538 0.739385 0.303318
C2 C 0.1220(5) 1.2196(3) 0.71268(19)
C10 C 0.4488(4) 0.8369(3) 0.63245(19)
H10 H 0.523138 0.757946 0.644076
C3 C -0.0425(5) 1.3704(3) 0.61488(19)
C5 C 0.1222(4) 1.1690(3) 0.57566(19)
H5 H 0.082964 1.190305 0.523270
C31 C 1.1562(5) 0.0315(3) 0.2198(2)
H31 H 1.242189 0.029105 0.260654
C19 C 0.5369(5) 0.4152(3) 0.19180(19)
H19 H 0.455967 0.413088 0.149609
C8 C 0.2343(5) 1.1077(3) 0.73079(19)
H8 H 0.272352 1.087090 0.783404
C15 C 0.6206(5) 0.5812(3) 0.44678(19)
H15 H 0.702112 0.505136 0.458757
N00V N -0.0012(5) 1.3699(3) 0.82200(19)
C16 C 0.5704(4) 0.6646(3) 0.50577(19)
H16 H 0.617687 0.644939 0.557187
C24 C 1.0463(5) 0.1995(3) 0.35101(18)
H24A H 0.950164 0.160474 0.371392
H24B H 1.162428 0.139815 0.353387
H24C H 1.053355 0.270503 0.382792
C28 C 0.9098(5) 0.0367(3) 0.10091(19)
H28 H 0.824994 0.038521 0.059673
C29 C 1.0539(5) -0.0631(3) 0.1102(2)
H29 H 1.067101 -0.129839 0.075499
C33 C 0.4809(5) 0.1670(3) 0.0906(2)
H33 H 0.479842 0.120152 0.138005
C30 C 1.1783(5) -0.0663(3) 0.1695(2)
H30 H 1.277734 -0.134634 0.175727
C1 C 0.0557(5) 1.3045(3) 0.7735(2)
C37 C 0.6190(6) 0.3030(3) 0.0115(2)
H37 H 0.710287 0.348976 0.003224
C36 C 0.4831(8) 0.3028(4) -0.0460(2)
H36 H 0.481070 0.349962 -0.093518
C34 C 0.3511(6) 0.1667(4) 0.0347(3)
H34 H 0.260374 0.120249 0.042914
C35 C 0.3551(7) 0.2341(5) -0.0323(3)
H35 H 0.265850 0.233814 -0.071308

#END
