# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_1
_database_code_depnum_ccdc_archive 'CCDC 2476452'
loop_
_audit_author_name
_audit_author_address
'peiwen jiang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-07-26 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)

;
_audit_creation_date             2025-07-03
_chemical_formula_sum            'C30 H18 N2 O2 Se'
_chemical_formula_weight         517.420
_refine_ls_R_factor_all          0.047
_cell_length_a                   11.4181(6)
_cell_length_b                   13.0528(7)
_cell_length_c                   16.1372(8)
_cell_angle_alpha                70.758(2)
_cell_angle_beta                 89.034(2)
_cell_angle_gamma                78.292(2)
_cell_volume                     2220.2(2)
_cell_formula_units_Z            4
_symmetry_cell_setting           triclinic
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_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

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Se ? ?
O ? ?
N ? ?
C ? ?
H ? ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Se01 Se 0.9056(0) 0.7034(0) 1.0743(0) 1.000 2 i ? d Uani 0.03516(11)
Se02 Se 1.413() 0.7122(0) 0.335() 1.000 2 i ? d Uani 0.03905(12)
O003 O 1.7250(2) 0.5719(2) 0.7717(1) 1.000 2 i ? d Uani 0.0265(4)
O004 O 1.2302(2) 0.5623(2) 0.6910(1) 1.000 2 i ? d Uani 0.0275(4)
O005 O 0.8953(2) 0.7899(2) 0.5318(1) 1.000 2 i ? d Uani 0.0359(5)
O006 O 1.3793(2) 0.7828(2) 0.8206(1) 1.000 2 i ? d Uani 0.0331(5)
N007 N 1.4381(2) 0.8762(2) 0.4261(2) 1.000 2 i ? d Uani 0.0252(5)
N008 N 1.5566(2) 0.6838(2) 0.7950(1) 1.000 2 i ? d Uani 0.0202(4)
N009 N 1.0652(2) 0.6796(2) 0.6109(1) 1.000 2 i ? d Uani 0.0215(4)
N00A N 0.9391(2) 0.8500(2) 0.8890(1) 1.000 2 i ? d Uani 0.0244(5)
C00B C 1.4707(2) 0.8263(2) 0.5205(2) 1.000 2 i ? d Uani 0.0203(5)
C00C C 1.4992(2) 0.6610(2) 0.9468(2) 1.000 2 i ? d Uani 0.0224(5)
C00D C 1.6114(2) 0.5893(2) 0.9778(2) 1.000 2 i ? d Uani 0.0219(5)
C00E C 0.9746(2) 0.8067(2) 0.8192(2) 1.000 2 i ? d Uani 0.0195(5)
C00F C 1.2004(2) 0.5558(2) 0.5486(2) 1.000 2 i ? d Uani 0.0230(5)
C00G C 1.6945(2) 0.5616(2) 0.9189(2) 1.000 2 i ? d Uani 0.0213(5)
C00H C 1.5288(2) 0.7316(2) 0.7010(2) 1.000 2 i 1 d Uani 0.0207(5)
C00I C 1.1180(2) 0.5864(2) 0.4761(2) 1.000 2 i ? d Uani 0.0233(5)
C00J C 1.0223(2) 0.8570(2) 0.9492(2) 1.000 2 i ? d Uani 0.0254(5)
C00K C 1.1694(2) 0.5968(2) 0.6227(2) 1.000 2 i ? d Uani 0.0213(5)
C00L C 1.0356(2) 0.7236(2) 0.6819(2) 1.000 2 i ? d Uani 0.0209(5)
C00M C 1.0086(2) 0.6613(2) 0.4708(2) 1.000 2 i ? d Uani 0.0231(5)
C00N C 1.6012(2) 0.7946(2) 0.6465(2) 1.000 2 i ? d Uani 0.0246(5)
H00N H 1.6704 0.8066 0.6708 1.000 2 i ? calc Uiso 0.03000
C00O C 1.4702(2) 0.7150(2) 0.8511(2) 1.000 2 i ? d Uani 0.0230(5)
C00P C 1.6414(3) 0.5430(2) 1.0700(2) 1.000 2 i ? d Uani 0.0272(6)
C00Q C 1.4170(3) 0.6839(2) 1.0052(2) 1.000 2 i ? d Uani 0.0281(6)
H00Q H 1.3409 0.7310 0.9841 1.000 2 i ? calc Uiso 0.03400
C00R C 1.5735(2) 0.8406(2) 0.5567(2) 1.000 2 i ? d Uani 0.0256(6)
H00R H 1.6251 0.8822 0.5197 1.000 2 i ? calc Uiso 0.03100
C00S C 1.5254(3) 0.8749(2) 0.3652(2) 1.000 2 i ? d Uani 0.0271(6)
C00T C 1.0831(2) 0.8158(2) 0.7796(2) 1.000 2 i ? d Uani 0.0224(5)
H00T H 1.1375 0.8496 0.8000 1.000 2 i ? calc Uiso 0.02700
C00U C 1.4293(2) 0.7129(2) 0.6655(2) 1.000 2 i ? d Uani 0.0254(5)
H00U H 1.3811 0.6670 0.7023 1.000 2 i ? calc Uiso 0.03100
C00V C 1.6624(2) 0.6034(2) 0.8238(2) 1.000 2 i ? d Uani 0.0204(5)
C00W C 1.1121(2) 0.7756(2) 0.7104(2) 1.000 2 i ? d Uani 0.0231(5)
H00W H 1.1853 0.7840 0.6827 1.000 2 i ? calc Uiso 0.02800
C00X C 1.3164(3) 0.8868(2) 0.4013(2) 1.000 2 i ? d Uani 0.0258(6)
C00Y C 0.9819(2) 0.7170(2) 0.5375(2) 1.000 2 i ? d Uani 0.0237(5)
C00Z C 1.3997(2) 0.7612(2) 0.5760(2) 1.000 2 i ? d Uani 0.0252(5)
H00Z H 1.3299 0.7496 0.5523 1.000 2 i ? calc Uiso 0.03000
C010 C 0.9262(3) 0.6872(2) 0.4015(2) 1.000 2 i ? d Uani 0.0287(6)
H010 H 0.8520 0.7372 0.3986 1.000 2 i ? calc Uiso 0.03400
C011 C 0.7823(3) 0.8066(2) 0.9923(2) 1.000 2 i ? d Uani 0.0260(6)
C012 C 0.8996(2) 0.7516(2) 0.7909(2) 1.000 2 i ? d Uani 0.0249(5)
H012 H 0.8263 0.7428 0.8184 1.000 2 i ? calc Uiso 0.03000
C013 C 1.8048(3) 0.4934(2) 0.9495(2) 1.000 2 i ? d Uani 0.0283(6)
H013 H 1.8603 0.4759 0.9091 1.000 2 i ? calc Uiso 0.03400
C014 C 0.8154(2) 0.8631(2) 0.9092(2) 1.000 2 i ? d Uani 0.0227(5)
C015 C 1.1467(3) 0.5392(2) 0.4083(2) 1.000 2 i ? d Uani 0.0283(6)
C016 C 1.7549(3) 0.4732(2) 1.0989(2) 1.000 2 i ? d Uani 0.0335(7)
H016 H 1.7762 0.4420 1.1601 1.000 2 i ? calc Uiso 0.04000
C017 C 1.3086(3) 0.4850(2) 0.5525(2) 1.000 2 i ? d Uani 0.0305(6)
H017 H 1.3638 0.4661 0.6012 1.000 2 i ? calc Uiso 0.03700
C018 C 1.6028(3) 0.9479(3) 0.3460(2) 1.000 2 i ? d Uani 0.0321(6)
H018 H 1.5969 1.0010 0.3752 1.000 2 i ? calc Uiso 0.03900
C019 C 0.9300(2) 0.7096(2) 0.7233(2) 1.000 2 i ? d Uani 0.0253(5)
H019 H 0.8785 0.6711 0.7054 1.000 2 i ? calc Uiso 0.03000
C01A C 1.0223(3) 0.7933(2) 1.0383(2) 1.000 2 i ? d Uani 0.0288(6)
C01B C 1.5550(3) 0.5701(2) 1.1278(2) 1.000 2 i ? d Uani 0.0329(6)
H01B H 1.5733 0.5408 1.1894 1.000 2 i ? calc Uiso 0.03900
C01C C 0.6631(3) 0.8241(3) 1.0137(2) 1.000 2 i ? d Uani 0.0336(7)
H01C H 0.6412 0.7873 1.0712 1.000 2 i ? calc Uiso 0.04000
C01D C 1.0603(3) 0.5687(2) 0.3376(2) 1.000 2 i ? d Uani 0.0328(6)
H01D H 1.0773 0.5390 0.2913 1.000 2 i ? calc Uiso 0.03900
C01E C 1.5306(3) 0.8017(2) 0.3178(2) 1.000 2 i ? d Uani 0.0317(6)
C01F C 0.7275(3) 0.9352(2) 0.8468(2) 1.000 2 i ? d Uani 0.0300(6)
H01F H 0.7492 0.9747 0.7900 1.000 2 i ? calc Uiso 0.03600
C01G C 1.2256(3) 0.9642(2) 0.4194(2) 1.000 2 i ? d Uani 0.0316(6)
H01G H 1.2448 1.0107 0.4495 1.000 2 i ? calc Uiso 0.03800
C01H C 1.0804(3) 0.9082(3) 0.3477(2) 1.000 2 i 1 d Uani 0.0369(7)
H01H H 0.9997 0.9160 0.3291 1.000 2 i ? calc Uiso 0.04400
C01I C 1.0996(3) 0.9299(2) 0.9246(2) 1.000 2 i ? d Uani 0.0311(6)
H01I H 1.0962 0.9781 0.8655 1.000 2 i ? calc Uiso 0.03700
C01J C 1.4462(3) 0.6373(3) 1.0964(2) 1.000 2 i ? d Uani 0.0337(7)
H01J H 1.3892 0.6530 1.1365 1.000 2 i ? calc Uiso 0.04000
C01K C 1.8352(3) 0.4496(3) 1.0401(2) 1.000 2 i ? d Uani 0.0349(7)
H01K H 1.9118 0.4035 1.0608 1.000 2 i ? calc Uiso 0.04200
C01L C 0.9529(3) 0.6392(3) 0.3351(2) 1.000 2 i ? d Uani 0.0334(7)
H01L H 0.8956 0.6560 0.2880 1.000 2 i ? calc Uiso 0.04000
C01M C 1.1040(3) 0.7974(3) 1.0997(2) 1.000 2 i ? d Uani 0.0388(7)
H01M H 1.1046 0.7528 1.1597 1.000 2 i ? calc Uiso 0.04700
C01N C 1.2581(3) 0.4665(3) 0.4146(2) 1.000 2 i ? d Uani 0.0355(7)
H01N H 1.2782 0.4349 0.3697 1.000 2 i ? calc Uiso 0.04300
C01O C 0.6086(3) 0.9496(3) 0.8674(2) 1.000 2 i ? d Uani 0.0373(7)
H01O H 0.5483 0.9970 0.8241 1.000 2 i ? calc Uiso 0.04500
C01P C 1.6980(3) 0.8684(3) 0.2402(2) 1.000 2 i ? d Uani 0.0380(7)
H01P H 1.7580 0.8648 0.1991 1.000 2 i ? calc Uiso 0.04600
C01Q C 1.1687(3) 0.8319(3) 0.3287(2) 1.000 2 i ? d Uani 0.0385(7)
H01Q H 1.1491 0.7873 0.2971 1.000 2 i ? calc Uiso 0.04600
C01R C 1.3379(3) 0.4405(3) 0.4846(2) 1.000 2 i ? d Uani 0.0368(7)
H01R H 1.4132 0.3922 0.4872 1.000 2 i ? calc Uiso 0.04400
C01S C 1.2873(3) 0.8204(2) 0.3560(2) 1.000 2 i ? d Uani 0.0303(6)
C01T C 1.1075(3) 0.9739(3) 0.3939(2) 1.000 2 i ? d Uani 0.0386(7)
H01T H 1.0456 1.0253 0.4078 1.000 2 i ? calc Uiso 0.04600
C01U C 1.6891(3) 0.9439(3) 0.2844(2) 1.000 2 i ? d Uani 0.0392(7)
H01U H 1.7424 0.9937 0.2726 1.000 2 i ? calc Uiso 0.04700
C01V C 1.1826(3) 0.9330(3) 0.9860(2) 1.000 2 i ? d Uani 0.0373(7)
H01V H 1.2379 0.9806 0.9681 1.000 2 i ? calc Uiso 0.04500
C01W C 0.5775(3) 0.8946(3) 0.9515(2) 1.000 2 i ? d Uani 0.0381(7)
H01W H 0.4960 0.9061 0.9659 1.000 2 i ? calc Uiso 0.04600
C01X C 1.6175(3) 0.7977(3) 0.2568(2) 1.000 2 i ? d Uani 0.0411(8)
H01X H 1.6221 0.7462 0.2262 1.000 2 i ? calc Uiso 0.04900
C01Y C 1.1838(3) 0.8665(3) 1.0728(2) 1.000 2 i ? d Uani 0.0420(8)
H01Y H 1.2404 0.8685 1.1144 1.000 2 i ? calc Uiso 0.05000



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Se01 C011 . . 1.915(3) no
Se01 C01A . . 1.911(3) no
Se02 C01E . . 1.913(3) no
Se02 C01S . . 1.910(3) no
O003 C00V . . 1.215(3) no
O004 C00K . . 1.213(3) no
O005 C00Y . . 1.206(3) no
O006 C00O . . 1.208(3) no
N007 C00B . . 1.467(3) no
N007 C00S . . 1.389(4) no
N007 C00X . . 1.419(3) no
N008 C00H . . 1.450(3) no
N008 C00O . . 1.418(3) no
N008 C00V . . 1.400(3) no
N009 C00K . . 1.404(3) no
N009 C00L . . 1.448(3) no
N009 C00Y . . 1.420(3) no
N00A C00E . . 1.436(3) no
N00A C00J . . 1.407(3) no
N00A C014 . . 1.433(3) no
C00B C00R . . 1.392(4) no
C00B C00Z . . 1.391(4) no
C00C C00D . . 1.411(4) no
C00C C00O . . 1.483(4) no
C00C C00Q . . 1.379(4) no
C00D C00G . . 1.412(4) no
C00D C00P . . 1.427(4) no
C00E C00T . . 1.393(4) no
C00E C012 . . 1.392(4) no
C00F C00I . . 1.410(4) no
C00F C00K . . 1.475(3) no
C00F C017 . . 1.372(4) no
C00G C00V . . 1.474(3) no
C00G C013 . . 1.378(4) no
C00H C00N . . 1.381(4) no
C00H C00U . . 1.380(4) no
C00I C00M . . 1.405(4) no
C00I C015 . . 1.427(4) no
C00J C01A . . 1.403(4) no
C00J C01I . . 1.387(4) no
C00L C00W . . 1.377(4) no
C00L C019 . . 1.384(4) no
C00M C00Y . . 1.482(4) no
C00M C010 . . 1.381(4) no
C00N H00N . . 0.9500 no
C00N C00R . . 1.388(4) no
C00P C016 . . 1.410(4) no
C00P C01B . . 1.418(4) no
C00Q H00Q . . 0.9500 no
C00Q C01J . . 1.411(4) no
C00R H00R . . 0.9500 no
C00S C018 . . 1.386(4) no
C00S C01E . . 1.399(4) no
C00T H00T . . 0.9500 no
C00T C00W . . 1.391(4) no
C00U H00U . . 0.9500 no
C00U C00Z . . 1.389(4) no
C00W H00W . . 0.9500 no
C00X C01G . . 1.392(4) no
C00X C01S . . 1.394(4) no
C00Z H00Z . . 0.9500 no
C010 H010 . . 0.9500 no
C010 C01L . . 1.410(4) no
C011 C014 . . 1.389(4) no
C011 C01C . . 1.391(4) no
C012 H012 . . 0.9500 no
C012 C019 . . 1.384(4) no
C013 H013 . . 0.9500 no
C013 C01K . . 1.404(4) no
C014 C01F . . 1.391(4) no
C015 C01D . . 1.420(4) no
C015 C01N . . 1.407(4) no
C016 H016 . . 0.9500 no
C016 C01K . . 1.373(5) no
C017 H017 . . 0.9500 no
C017 C01R . . 1.407(4) no
C018 H018 . . 0.9500 no
C018 C01U . . 1.395(4) no
C019 H019 . . 0.9500 no
C01A C01M . . 1.393(4) no
C01B H01B . . 0.9500 no
C01B C01J . . 1.362(5) no
C01C H01C . . 0.9500 no
C01C C01W . . 1.367(5) no
C01D H01D . . 0.9500 no
C01D C01L . . 1.367(5) no
C01E C01X . . 1.392(4) no
C01F H01F . . 0.9500 no
C01F C01O . . 1.382(4) no
C01G H01G . . 0.9500 no
C01G C01T . . 1.385(4) no
C01H H01H . . 0.9500 no
C01H C01Q . . 1.373(5) no
C01H C01T . . 1.387(5) no
C01I H01I . . 0.9500 no
C01I C01V . . 1.398(4) no
C01J H01J . . 0.9500 no
C01K H01K . . 0.9500 no
C01L H01L . . 0.9500 no
C01M H01M . . 0.9500 no
C01M C01Y . . 1.376(5) no
C01N H01N . . 0.9500 no
C01N C01R . . 1.370(5) no
C01O H01O . . 0.9500 no
C01O C01W . . 1.388(5) no
C01P H01P . . 0.9500 no
C01P C01U . . 1.382(5) no
C01P C01X . . 1.393(5) no
C01Q H01Q . . 0.9500 no
C01Q C01S . . 1.393(4) no
C01R H01R . . 0.9500 no
C01T H01T . . 0.9500 no
C01U H01U . . 0.9500 no
C01V H01V . . 0.9500 no
C01V C01Y . . 1.383(5) no
C01W H01W . . 0.9500 no
C01X H01X . . 0.9500 no
C01Y H01Y . . 0.9500 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C01A Se01 C011 . . . 94.45(12) no
C01S Se02 C01E . . . 94.88(13) no
C00S N007 C00B . . . 120.3(2) no
C00S N007 C00X . . . 120.1(2) no
C00X N007 C00B . . . 115.7(2) no
C00O N008 C00H . . . 117.7(2) no
C00V N008 C00H . . . 117.5(2) no
C00V N008 C00O . . . 124.6(2) no
C00K N009 C00L . . . 117.6(2) no
C00K N009 C00Y . . . 124.6(2) no
C00Y N009 C00L . . . 117.6(2) no
C00J N00A C00E . . . 122.6(2) no
C00J N00A C014 . . . 118.3(2) no
C014 N00A C00E . . . 117.6(2) no
C00R C00B N007 . . . 121.5(2) no
C00Z C00B N007 . . . 120.2(2) no
C00Z C00B C00R . . . 118.3(2) no
C00D C00C C00O . . . 120.2(2) no
C00Q C00C C00D . . . 120.4(2) no
C00Q C00C C00O . . . 119.4(2) no
C00C C00D C00G . . . 120.9(2) no
C00C C00D C00P . . . 119.9(2) no
C00G C00D C00P . . . 119.2(2) no
C00T C00E N00A . . . 122.3(2) no
C012 C00E N00A . . . 119.3(2) no
C012 C00E C00T . . . 118.4(2) no
C00I C00F C00K . . . 120.1(2) no
C017 C00F C00I . . . 120.8(2) no
C017 C00F C00K . . . 119.1(2) no
C00D C00G C00V . . . 120.0(2) no
C013 C00G C00D . . . 120.7(2) no
C013 C00G C00V . . . 119.3(2) no
C00N C00H N008 . . . 120.8(2) no
C00U C00H N008 . . . 119.5(2) no
C00U C00H C00N . . . 119.7(2) no
C00F C00I C015 . . . 118.9(3) no
C00M C00I C00F . . . 120.9(2) no
C00M C00I C015 . . . 120.2(2) no
C01A C00J N00A . . . 119.1(3) no
C01I C00J N00A . . . 122.2(3) no
C01I C00J C01A . . . 118.6(3) no
O004 C00K N009 . . . 120.6(2) no
O004 C00K C00F . . . 122.6(2) no
N009 C00K C00F . . . 116.9(2) no
C00W C00L N009 . . . 121.2(2) no
C00W C00L C019 . . . 119.8(2) no
C019 C00L N009 . . . 119.0(2) no
C00I C00M C00Y . . . 120.5(2) no
C010 C00M C00I . . . 120.5(2) no
C010 C00M C00Y . . . 118.9(2) no
C00H C00N H00N . . . 119.80 no
C00H C00N C00R . . . 120.5(2) no
C00R C00N H00N . . . 119.80 no
O006 C00O N008 . . . 120.4(2) no
O006 C00O C00C . . . 123.3(2) no
N008 C00O C00C . . . 116.3(2) no
C016 C00P C00D . . . 118.5(3) no
C016 C00P C01B . . . 123.5(3) no
C01B C00P C00D . . . 118.0(3) no
C00C C00Q H00Q . . . 120.10 no
C00C C00Q C01J . . . 119.7(3) no
C01J C00Q H00Q . . . 120.10 no
C00B C00R H00R . . . 119.80 no
C00N C00R C00B . . . 120.5(2) no
C00N C00R H00R . . . 119.80 no
N007 C00S C01E . . . 118.7(3) no
C018 C00S N007 . . . 122.3(3) no
C018 C00S C01E . . . 118.9(3) no
C00E C00T H00T . . . 119.80 no
C00W C00T C00E . . . 120.3(2) no
C00W C00T H00T . . . 119.80 no
C00H C00U H00U . . . 120.00 no
C00H C00U C00Z . . . 119.9(2) no
C00Z C00U H00U . . . 120.00 no
O003 C00V N008 . . . 120.6(2) no
O003 C00V C00G . . . 122.4(2) no
N008 C00V C00G . . . 117.0(2) no
C00L C00W C00T . . . 120.5(2) no
C00L C00W H00W . . . 119.80 no
C00T C00W H00W . . . 119.80 no
C01G C00X N007 . . . 121.5(3) no
C01G C00X C01S . . . 119.2(3) no
C01S C00X N007 . . . 119.3(3) no
O005 C00Y N009 . . . 120.4(2) no
O005 C00Y C00M . . . 123.6(2) no
N009 C00Y C00M . . . 116.0(2) no
C00B C00Z H00Z . . . 119.50 no
C00U C00Z C00B . . . 121.1(2) no
C00U C00Z H00Z . . . 119.50 no
C00M C010 H010 . . . 120.20 no
C00M C010 C01L . . . 119.6(3) no
C01L C010 H010 . . . 120.20 no
C014 C011 Se01 . . . 117.6(2) no
C014 C011 C01C . . . 120.5(3) no
C01C C011 Se01 . . . 121.9(2) no
C00E C012 H012 . . . 119.50 no
C019 C012 C00E . . . 121.1(2) no
C019 C012 H012 . . . 119.50 no
C00G C013 H013 . . . 119.90 no
C00G C013 C01K . . . 120.1(3) no
C01K C013 H013 . . . 119.90 no
C011 C014 N00A . . . 120.4(2) no
C011 C014 C01F . . . 119.1(3) no
C01F C014 N00A . . . 120.5(2) no
C01D C015 C00I . . . 117.7(3) no
C01N C015 C00I . . . 118.8(3) no
C01N C015 C01D . . . 123.5(3) no
C00P C016 H016 . . . 119.40 no
C01K C016 C00P . . . 121.1(3) no
C01K C016 H016 . . . 119.40 no
C00F C017 H017 . . . 119.90 no
C00F C017 C01R . . . 120.2(3) no
C01R C017 H017 . . . 119.90 no
C00S C018 H018 . . . 119.70 no
C00S C018 C01U . . . 120.6(3) no
C01U C018 H018 . . . 119.70 no
C00L C019 H019 . . . 120.00 no
C012 C019 C00L . . . 119.9(2) no
C012 C019 H019 . . . 120.00 no
C00J C01A Se01 . . . 118.7(2) no
C01M C01A Se01 . . . 120.5(2) no
C01M C01A C00J . . . 120.8(3) no
C00P C01B H01B . . . 119.50 no
C01J C01B C00P . . . 121.1(3) no
C01J C01B H01B . . . 119.50 no
C011 C01C H01C . . . 120.20 no
C01W C01C C011 . . . 119.7(3) no
C01W C01C H01C . . . 120.20 no
C015 C01D H01D . . . 119.40 no
C01L C01D C015 . . . 121.1(3) no
C01L C01D H01D . . . 119.40 no
C00S C01E Se02 . . . 119.0(2) no
C01X C01E Se02 . . . 120.8(2) no
C01X C01E C00S . . . 120.1(3) no
C014 C01F H01F . . . 119.90 no
C01O C01F C014 . . . 120.2(3) no
C01O C01F H01F . . . 119.90 no
C00X C01G H01G . . . 119.70 no
C01T C01G C00X . . . 120.5(3) no
C01T C01G H01G . . . 119.70 no
C01Q C01H H01H . . . 119.60 no
C01Q C01H C01T . . . 120.9(3) no
C01T C01H H01H . . . 119.60 no
C00J C01I H01I . . . 119.70 no
C00J C01I C01V . . . 120.5(3) no
C01V C01I H01I . . . 119.70 no
C00Q C01J H01J . . . 119.50 no
C01B C01J C00Q . . . 121.0(3) no
C01B C01J H01J . . . 119.50 no
C013 C01K H01K . . . 119.80 no
C016 C01K C013 . . . 120.3(3) no
C016 C01K H01K . . . 119.80 no
C010 C01L H01L . . . 119.60 no
C01D C01L C010 . . . 120.8(3) no
C01D C01L H01L . . . 119.60 no
C01A C01M H01M . . . 120.30 no
C01Y C01M C01A . . . 119.5(3) no
C01Y C01M H01M . . . 120.30 no
C015 C01N H01N . . . 119.50 no
C01R C01N C015 . . . 121.1(3) no
C01R C01N H01N . . . 119.50 no
C01F C01O H01O . . . 120.10 no
C01F C01O C01W . . . 119.8(3) no
C01W C01O H01O . . . 120.10 no
C01U C01P H01P . . . 120.50 no
C01U C01P C01X . . . 118.9(3) no
C01X C01P H01P . . . 120.50 no
C01H C01Q H01Q . . . 120.20 no
C01H C01Q C01S . . . 119.7(3) no
C01S C01Q H01Q . . . 120.20 no
C017 C01R H01R . . . 119.90 no
C01N C01R C017 . . . 120.2(3) no
C01N C01R H01R . . . 119.90 no
C00X C01S Se02 . . . 118.3(2) no
C01Q C01S Se02 . . . 121.5(2) no
C01Q C01S C00X . . . 120.2(3) no
C01G C01T C01H . . . 119.5(3) no
C01G C01T H01T . . . 120.20 no
C01H C01T H01T . . . 120.20 no
C018 C01U H01U . . . 119.70 no
C01P C01U C018 . . . 120.7(3) no
C01P C01U H01U . . . 119.70 no
C01I C01V H01V . . . 120.20 no
C01Y C01V C01I . . . 119.7(3) no
C01Y C01V H01V . . . 120.20 no
C01C C01W C01O . . . 120.7(3) no
C01C C01W H01W . . . 119.70 no
C01O C01W H01W . . . 119.70 no
C01E C01X C01P . . . 120.7(3) no
C01E C01X H01X . . . 119.70 no
C01P C01X H01X . . . 119.70 no
C01M C01Y C01V . . . 120.8(3) no
C01M C01Y H01Y . . . 119.60 no
C01V C01Y H01Y . . . 119.60 no
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2476453'
loop_
_audit_author_name
_audit_author_address
'peiwen jiang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-07-26 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_audit_creation_method           'Materials Studio'
_audit_creation_date             2025-07-03
_chemical_formula_sum            'O12 N8 C120 H72'
_chemical_formula_weight         1817.935
_cell_length_a                   13.0676
_cell_length_b                   13.2824
_cell_length_c                   14.8165
_cell_angle_alpha                90.000
_cell_angle_beta                 90.926
_cell_angle_gamma                90.000
_cell_volume                     2571.4
_symmetry_cell_setting           monoclinic
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  -P_2yn

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
O ? ?
N ? ?
C ? ?
H ? ?
? ? ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
O004 O 0.8560 0.6897 0.3136 1.000 4 e ? d Uani 0.02145
O005 O 0.2954 0.5815 0.6140 1.000 4 e ? d Uani 0.02399
O006 O 0.5465 0.6289 0.8255 1.000 4 e ? d Uani 0.02928
N007 N 0.4201 0.6062 0.7205 1.000 4 e ? d Uani 0.01799
N008 N 0.7083 0.6920 0.4506 1.000 4 e ? d Uani 0.01998
C009 C 0.7521 0.6894 0.2919 1.000 4 e ? d Uani 0.01797
C00A C 0.6777 0.6912 0.3588 1.000 4 e ? d Uani 0.01754
C00B C 0.6332 0.6702 0.5181 1.000 4 e ? d Uani 0.01887
C00C C 0.4929 0.6286 0.6503 1.000 4 e ? d Uani 0.01849
C00D C 0.3196 0.5826 0.6934 1.000 4 e ? d Uani 0.01746
C00E C 0.8118 0.6692 0.4712 1.000 4 e ? d Uani 0.01862
C00F C 0.2473 0.5594 0.7666 1.000 4 e ? d Uani 0.01929
C00G C 0.8832 0.6670 0.4023 1.000 4 e ? d Uani 0.01858
C00H C 0.7262 0.6893 0.2015 1.000 4 e 1 d Uani 0.02131
H00H H 0.7782 0.6877 0.1574 1.000 4 e ? d Uiso 0.02600
C00I C 0.4570 0.6089 0.8098 1.000 4 e ? d Uani 0.02002
C00J C 0.3834 0.5853 0.8811 1.000 4 e ? d Uani 0.02105
C00K C 0.2813 0.5596 0.8574 1.000 4 e ? d Uani 0.01997
C00L C 0.5803 0.7481 0.5584 1.000 4 e ? d Uani 0.02494
H00L H 0.5926 0.8157 0.5406 1.000 4 e ? d Uiso 0.03000
C00M C 0.5753 0.6938 0.3309 1.000 4 e ? d Uani 0.02216
H00M H 0.5231 0.6955 0.3747 1.000 4 e ? d Uiso 0.02700
C00N C 0.5458 0.5507 0.6106 1.000 4 e ? d Uani 0.02443
H00N H 0.5341 0.4832 0.6290 1.000 4 e ? d Uiso 0.02900
C00O C 0.9852 0.6463 0.4198 1.000 4 e ? d Uani 0.02251
H00O H 1.0323 0.6442 0.3716 1.000 4 e ? d Uiso 0.02700
C00P C 0.5091 0.7275 0.6248 1.000 4 e ? d Uani 0.02435
H00P H 0.4722 0.7806 0.6523 1.000 4 e ? d Uiso 0.02900
C00Q C 0.6236 0.6915 0.1748 1.000 4 e ? d Uani 0.02490
H00Q H 0.6052 0.6914 0.1125 1.000 4 e ? d Uiso 0.03000
C00R C 0.8467 0.6523 0.5592 1.000 4 e ? d Uani 0.02344
H00R H 0.7999 0.6543 0.6076 1.000 4 e ? d Uiso 0.02800
C00S C 0.1475 0.5354 0.7445 1.000 4 e ? d Uani 0.02489
H00S H 0.1250 0.5369 0.6833 1.000 4 e ? d Uiso 0.03000
C00T C 0.2120 0.5331 0.9267 1.000 4 e ? d Uani 0.02652
C00U C 0.6161 0.5713 0.5438 1.000 4 e ? d Uani 0.02459
H00U H 0.6522 0.5179 0.5159 1.000 4 e ? d Uiso 0.03000
C00V C 0.5490 0.6938 0.2395 1.000 4 e ? d Uani 0.02581
H00V H 0.4789 0.6955 0.2216 1.000 4 e ? d Uiso 0.03100
C00W C 1.0191 0.6287 0.5074 1.000 4 e ? d Uani 0.02675
H00W H 1.0892 0.6142 0.5197 1.000 4 e ? d Uiso 0.03200
C00X C 0.9495 0.6324 0.5768 1.000 4 e ? d Uani 0.02671
H00X H 0.9723 0.6213 0.6372 1.000 4 e ? d Uiso 0.03200
C00Y C 0.4151 0.5877 0.9701 1.000 4 e ? d Uani 0.02859
H00Y H 0.4831 0.6073 0.9854 1.000 4 e ? d Uiso 0.03400
C00Z C 0.1107 0.5069 0.9010 1.000 4 e ? d Uani 0.03330
H00Z H 0.0636 0.4879 0.9462 1.000 4 e ? d Uiso 0.04000
C010 C 0.0791 0.5085 0.8126 1.000 4 e ? d Uani 0.03215
H010 H 0.0105 0.4914 0.7971 1.000 4 e ? d Uiso 0.03900
C011 C 0.3467 0.5610 1.0385 1.000 4 e ? d Uani 0.03659
H011 H 0.3690 0.5618 1.0999 1.000 4 e ? d Uiso 0.04400
C012 C 0.2483 0.5339 1.0172 1.000 4 e ? d Uani 0.03450
H012 H 0.2034 0.5153 1.0641 1.000 4 e ? d Uiso 0.04100
Dummy ? 0.3515 0.5837 0.7881 ? 4 e ? d ? ?



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O004 C009 . . 1.3910 no
O004 C00G . . 1.3890 no
O005 C00D . . 1.2140 no
O006 C00I . . 1.2180 no
N007 C00C . . 1.4510 no
N007 C00D . . 1.4030 no
N007 C00I . . 1.4000 no
N008 C00A . . 1.4110 no
N008 C00B . . 1.4410 no
N008 C00E . . 1.4150 no
C009 C00A . . 1.4000 no
C009 C00H . . 1.3760 no
C00A C00M . . 1.3940 no
C00B C00L . . 1.3850 no
C00B C00U . . 1.3870 no
C00C C00N . . 1.3810 no
C00C C00P . . 1.3840 no
C00D C00F . . 1.4810 no
C00E C00G . . 1.3950 no
C00E C00R . . 1.3930 no
C00F C00K . . 1.4100 no
C00F C00S . . 1.3770 no
C00G C00O . . 1.3820 no
C00H H00H . . 0.9500 no
C00H C00Q . . 1.3920 no
C00I C00J . . 1.4740 no
C00J C00K . . 1.4160 no
C00J C00Y . . 1.3770 no
C00K C00T . . 1.4240 no
C00L H00L . . 0.9500 no
C00L C00P . . 1.3930 no
C00M H00M . . 0.9500 no
C00M C00V . . 1.3910 no
C00N H00N . . 0.9500 no
C00N C00U . . 1.3880 no
C00O H00O . . 0.9500 no
C00O C00W . . 1.3850 no
C00P H00P . . 0.9500 no
C00Q H00Q . . 0.9500 no
C00Q C00V . . 1.3800 no
C00R H00R . . 0.9500 no
C00R C00X . . 1.3890 no
C00S H00S . . 0.9500 no
C00S C010 . . 1.4050 no
C00T C00Z . . 1.4150 no
C00T C012 . . 1.4160 no
C00U H00U . . 0.9500 no
C00V H00V . . 0.9500 no
C00W H00W . . 0.9500 no
C00W C00X . . 1.3850 no
C00X H00X . . 0.9500 no
C00Y H00Y . . 0.9500 no
C00Y C011 . . 1.4070 no
C00Z H00Z . . 0.9500 no
C00Z C010 . . 1.3680 no
C010 H010 . . 0.9500 no
C011 H011 . . 0.9500 no
C011 C012 . . 1.3670 no
C012 H012 . . 0.9500 no
