# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_guanmatbd157
_database_code_depnum_ccdc_archive 'CCDC 2294880'
loop_
_audit_author_name
_audit_author_address
'Qianqian Xu'
;East China University of Technology
China
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)

;
_audit_creation_date             2022-04-18
_chemical_formula_sum            'C60 H38 O2'
_chemical_formula_weight         790.900
_refine_ls_R_factor_all          0.242
_cell_length_a                   10.7846(2)
_cell_length_b                   16.2789(4)
_cell_length_c                   16.8851(4)
_cell_angle_alpha                104.238(2)
_cell_angle_beta                 104.743(2)
_cell_angle_gamma                95.002(2)
_cell_volume                     2743.0(1)
_cell_formula_units_Z            2
_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
C ? ?
O ? ?
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
C34 C 0.1520(4) 0.1078(3) 0.0322(3) 1.000 2 i ? d Uani 0.0499(10)
C29 C 0.0867(4) 0.0582(3) -0.0539(3) 1.000 2 i ? d Uani 0.0501(10)
C21 C 0.0896(4) 0.1690(3) 0.0753(2) 1.000 2 i ? d Uani 0.0480(9)
C28 C -0.0352(4) 0.0710(3) -0.0920(2) 1.000 2 i ? d Uani 0.0515(10)
O52 O 0.6036(4) 0.6657(3) 0.2266(2) 1.000 2 i ? d Uani 0.0811(12)
C15 C 0.1626(4) 0.2300(3) 0.1602(2) 1.000 2 i ? d Uani 0.0505(10)
C27 C -0.1016(4) 0.1288(3) -0.0501(3) 1.000 2 i ? d Uani 0.0531(10)
C22 C -0.0372(4) 0.1782(3) 0.0363(3) 1.000 2 i ? d Uani 0.0517(10)
C4 C 0.3849(5) 0.4439(3) 0.2356(3) 1.000 2 i ? d Uani 0.0568(12)
O35 O -0.0988(4) 0.0229(3) -0.1761(2) 1.000 2 i ? d Uani 0.0711(10)
C5 C 0.5158(5) 0.4439(3) 0.2354(2) 1.000 2 i ? d Uani 0.0561(11)
C18 C 0.2356(4) 0.3048(3) 0.1607(3) 1.000 2 i ? d Uani 0.0537(11)
H18 H 0.2373 0.3150 0.1092 1.000 2 i ? calc Uiso 0.06400
C33 C 0.2796(5) 0.0946(4) 0.0698(3) 1.000 2 i ? d Uani 0.0614(12)
H33 H 0.3240 0.1266 0.1252 1.000 2 i ? calc Uiso 0.07400
C17 C 0.3056(5) 0.3644(3) 0.2361(3) 1.000 2 i ? d Uani 0.0552(11)
C43 C 0.2273(6) 0.2633(4) 0.3986(3) 1.000 2 i ? d Uani 0.0684(14)
C10 C 0.5886(5) 0.5199(4) 0.2308(3) 1.000 2 i ? d Uani 0.0619(13)
C11 C 0.5304(6) 0.5920(4) 0.2292(3) 1.000 2 i ? d Uani 0.0674(15)
C23 C -0.1065(5) 0.2364(4) 0.0782(3) 1.000 2 i ? d Uani 0.0669(13)
H23 H -0.0674 0.2693 0.1341 1.000 2 i ? calc Uiso 0.08000
C30 C 0.1532(5) -0.0024(3) -0.0974(3) 1.000 2 i ? d Uani 0.0647(13)
H30 H 0.1128 -0.0352 -0.1531 1.000 2 i ? calc Uiso 0.07800
C56 C 0.3034(5) 0.3495(3) 0.3132(3) 1.000 2 i ? d Uani 0.0612(12)
H56 H 0.3510 0.3890 0.3642 1.000 2 i ? calc Uiso 0.07300
C19 C 0.2291(5) 0.2745(3) 0.3140(2) 1.000 2 i ? d Uani 0.0585(12)
C31 C 0.2741(6) -0.0118(4) -0.0575(4) 1.000 2 i ? d Uani 0.0761(15)
H31 H 0.3161 -0.0513 -0.0864 1.000 2 i ? calc Uiso 0.09100
C6 C 0.5783(6) 0.3713(4) 0.2387(3) 1.000 2 i ? d Uani 0.0699(14)
H6 H 0.5329 0.3221 0.2431 1.000 2 i ? calc Uiso 0.08400
C54 C 0.6574(6) 0.7575(4) 0.1501(4) 1.000 2 i ? d Uani 0.0755(15)
H54 H 0.7060 0.7955 0.2018 1.000 2 i ? calc Uiso 0.09100
C32 C 0.3379(6) 0.0360(4) 0.0261(4) 1.000 2 i ? d Uani 0.0766(15)
H32 H 0.4211 0.0277 0.0521 1.000 2 i ? calc Uiso 0.09200
C53 C 0.5922(5) 0.6801(3) 0.1474(3) 1.000 2 i ? d Uani 0.0622(12)
C12 C 0.4023(6) 0.5950(4) 0.2316(3) 1.000 2 i ? d Uani 0.0677(13)
C3 C 0.3300(5) 0.5184(3) 0.2362(3) 1.000 2 i ? d Uani 0.0625(12)
C26 C -0.2291(5) 0.1405(4) -0.0901(3) 1.000 2 i ? d Uani 0.0732(14)
H26 H -0.2706 0.1093 -0.1463 1.000 2 i ? calc Uiso 0.08800
C59 C 0.5162(5) 0.6454(4) -0.0027(3) 1.000 2 i ? d Uani 0.0674(13)
H59 H 0.4679 0.6076 -0.0546 1.000 2 i ? calc Uiso 0.08100
C57 C 0.6490(6) 0.7776(5) 0.0737(5) 1.000 2 i ? d Uani 0.0887(19)
H57 H 0.6911 0.8302 0.0743 1.000 2 i ? calc Uiso 0.10600
C60 C 0.5213(5) 0.6231(4) 0.0718(3) 1.000 2 i ? d Uani 0.0652(13)
H60 H 0.4776 0.5708 0.0706 1.000 2 i ? calc Uiso 0.07800
C58 C 0.5803(6) 0.7214(5) -0.0013(4) 1.000 2 i ? d Uani 0.0794(17)
H58 H 0.5771 0.7349 -0.0522 1.000 2 i ? calc Uiso 0.09500
C24 C -0.2298(7) 0.2447(5) 0.0377(4) 1.000 2 i ? d Uani 0.0878(18)
H24 H -0.2741 0.2824 0.0665 1.000 2 i ? calc Uiso 0.10500
C44 C 0.1382(6) 0.3026(5) 0.4390(3) 1.000 2 i ? d Uani 0.0809(18)
C25 C -0.2902(6) 0.1967(5) -0.0472(4) 1.000 2 i ? d Uani 0.0858(18)
H25 H -0.3736 0.2038 -0.0742 1.000 2 i ? calc Uiso 0.10300
C2 C 0.1986(7) 0.5223(5) 0.2380(5) 1.000 2 i ? d Uani 0.0880(18)
H2 H 0.1478 0.4741 0.2399 1.000 2 i ? calc Uiso 0.10600
C48 C 0.3197(7) 0.2231(5) 0.4425(3) 1.000 2 i ? d Uani 0.0831(18)
C9 C 0.7198(6) 0.5165(5) 0.2268(4) 1.000 2 i ? d Uani 0.0821(18)
H9 H 0.7682 0.5647 0.2228 1.000 2 i ? calc Uiso 0.09800
C37 C -0.0145(7) 0.1335(5) -0.2317(4) 1.000 2 i ? d Uani 0.0858(17)
H37 H 0.0400 0.1615 -0.1775 1.000 2 i ? calc Uiso 0.10300
C46 C 0.2269(8) 0.2548(6) 0.5631(4) 1.000 2 i ? d Uani 0.099(2)
H46 H 0.2271 0.2528 0.6177 1.000 2 i ? calc Uiso 0.11900
C7 C 0.7033(6) 0.3720(5) 0.2357(4) 1.000 2 i ? d Uani 0.0890(18)
H7 H 0.7424 0.3237 0.2382 1.000 2 i ? calc Uiso 0.10700
C8 C 0.7737(6) 0.4459(6) 0.2286(5) 1.000 2 i ? d Uani 0.097(2)
H8 H 0.8584 0.4454 0.2253 1.000 2 i ? calc Uiso 0.11600
C36 C -0.0935(6) 0.0609(4) -0.2411(3) 1.000 2 i ? d Uani 0.0758(16)
C13 C 0.3445(9) 0.6700(4) 0.2316(5) 1.000 2 i ? d Uani 0.094(2)
H13 H 0.3917 0.7194 0.2290 1.000 2 i ? calc Uiso 0.11300
C47 C 0.3126(9) 0.2181(5) 0.5275(4) 1.000 2 i ? d Uani 0.104(2)
C16 C 0.1617(5) 0.2138(3) 0.2372(3) 1.000 2 i ? d Uani 0.0563(11)
H16 H 0.1163 0.1626 0.2375 1.000 2 i ? calc Uiso 0.06800
C45 C 0.1417(8) 0.2937(6) 0.5214(4) 1.000 2 i ? d Uani 0.100(2)
C39 C -0.1781(8) 0.0183(7) -0.3203(4) 1.000 2 i ? d Uani 0.116(3)
H39 H -0.2337 -0.0317 -0.3278 1.000 2 i ? calc Uiso 0.13900
C51 C 0.0468(12) 0.3381(9) 0.5605(6) 1.000 2 i ? d Uani 0.153(5)
H51 H 0.0424 0.3337 0.6136 1.000 2 i ? calc Uiso 0.18400
C38 C -0.0094(10) 0.1682(7) -0.2959(5) 1.000 2 i ? d Uani 0.119(3)
H38 H 0.0485 0.2174 -0.2878 1.000 2 i ? calc Uiso 0.14300
C1 C 0.1474(9) 0.5951(6) 0.2370(6) 1.000 2 i ? d Uani 0.111(2)
H1 H 0.0613 0.5955 0.2373 1.000 2 i ? calc Uiso 0.13400
C14 C 0.2203(11) 0.6695(6) 0.2355(6) 1.000 2 i ? d Uani 0.119(3)
H14 H 0.1835 0.7193 0.2371 1.000 2 i ? calc Uiso 0.14200
C49 C 0.0492(9) 0.3477(7) 0.4012(5) 1.000 2 i ? d Uani 0.119(3)
H49 H 0.0472 0.3526 0.3472 1.000 2 i ? calc Uiso 0.14200
C40 C -0.1782(15) 0.0509(11) -0.3868(6) 1.000 2 i ? d Uani 0.160(5)
H40 H -0.2338 0.0223 -0.4404 1.000 2 i ? calc Uiso 0.19200
C50 C -0.0371(16) 0.3857(13) 0.4409(7) 1.000 2 i ? d Uani 0.204(8)
H50 H -0.0991 0.4126 0.4122 1.000 2 i ? calc Uiso 0.24500
C70 C 0.5031(17) 0.1460(13) 0.5362(8) 1.000 2 i ? d Uani 0.210(9)
H70 H 0.5674 0.1219 0.5666 1.000 2 i ? calc Uiso 0.25300
C20 C 0.412(1) 0.1896(7) 0.4103(5) 1.000 2 i ? d Uani 0.123(3)
H20 H 0.4155 0.1927 0.3566 1.000 2 i ? calc Uiso 0.14800
C41 C 0.4127(14) 0.1761(10) 0.5713(7) 1.000 2 i ? d Uani 0.161(5)
H41 H 0.4130 0.1703 0.6248 1.000 2 i ? calc Uiso 0.19300
C42 C -0.0986(16) 0.1245(12) -0.3766(7) 1.000 2 i ? d Uani 0.163(6)
H42 H -0.1025 0.1466 -0.4228 1.000 2 i ? calc Uiso 0.19500
C52 C -0.0318(17) 0.3838(15) 0.5208(8) 1.000 2 i ? d Uani 0.222(9)
H52 H -0.0838 0.4148 0.5490 1.000 2 i ? calc Uiso 0.26600
C55 C 0.5029(15) 0.1500(13) 0.4570(8) 1.000 2 i ? d Uani 0.194(7)
H55 H 0.5646 0.1260 0.4331 1.000 2 i ? calc Uiso 0.23300



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
C34 C29 . . 1.436(6) no
C34 C21 . . 1.409(7) no
C34 C33 . . 1.421(7) no
C29 C28 . . 1.367(7) no
C29 C30 . . 1.436(7) no
C21 C15 . . 1.500(5) no
C21 C22 . . 1.397(6) no
C28 C27 . . 1.395(7) no
C28 O35 . . 1.402(5) no
O52 C11 . . 1.394(6) no
O52 C53 . . 1.391(6) no
C15 C18 . . 1.389(6) no
C15 C16 . . 1.390(6) no
C27 C22 . . 1.438(6) no
C27 C26 . . 1.421(7) no
C22 C23 . . 1.422(7) no
C4 C5 . . 1.413(7) no
C4 C17 . . 1.490(6) no
C4 C3 . . 1.394(8) no
O35 C36 . . 1.397(7) no
C5 C10 . . 1.436(7) no
C5 C6 . . 1.416(8) no
C18 H18 . . 0.9300 no
C18 C17 . . 1.381(6) no
C33 H33 . . 0.9300 no
C33 C32 . . 1.358(8) no
C17 C56 . . 1.387(6) no
C43 C19 . . 1.487(6) no
C43 C44 . . 1.423(9) no
C43 C48 . . 1.396(9) no
C10 C11 . . 1.381(9) no
C10 C9 . . 1.438(8) no
C11 C12 . . 1.397(9) no
C23 H23 . . 0.9300 no
C23 C24 . . 1.367(8) no
C30 H30 . . 0.9300 no
C30 C31 . . 1.348(8) no
C56 H56 . . 0.9300 no
C56 C19 . . 1.405(6) no
C19 C16 . . 1.398(6) no
C31 H31 . . 0.9300 no
C31 C32 . . 1.393(9) no
C6 H6 . . 0.9300 no
C6 C7 . . 1.362(9) no
C54 H54 . . 0.9300 no
C54 C53 . . 1.372(7) no
C54 C57 . . 1.390(8) no
C32 H32 . . 0.9300 no
C53 C60 . . 1.368(7) no
C12 C3 . . 1.442(7) no
C12 C13 . . 1.418(9) no
C3 C2 . . 1.431(9) no
C26 H26 . . 0.9300 no
C26 C25 . . 1.349(9) no
C59 H59 . . 0.9300 no
C59 C60 . . 1.382(7) no
C59 C58 . . 1.357(8) no
C57 H57 . . 0.9300 no
C57 C58 . . 1.351(9) no
C60 H60 . . 0.9300 no
C58 H58 . . 0.9300 no
C24 H24 . . 0.9300 no
C24 C25 . . 1.405(9) no
C44 C45 . . 1.426(8) no
C44 C49 . . 1.381(11) no
C25 H25 . . 0.9300 no
C2 H2 . . 0.9300 no
C2 C1 . . 1.351(11) no
C48 C47 . . 1.478(9) no
C48 C20 . . 1.346(12) no
C9 H9 . . 0.9300 no
C9 C8 . . 1.336(11) no
C37 H37 . . 0.9300 no
C37 C36 . . 1.345(10) no
C37 C38 . . 1.351(9) no
C46 H46 . . 0.9300 no
C46 C47 . . 1.332(12) no
C46 C45 . . 1.316(12) no
C7 H7 . . 0.9300 no
C7 C8 . . 1.412(11) no
C8 H8 . . 0.9300 no
C36 C39 . . 1.383(9) no
C13 H13 . . 0.9300 no
C13 C14 . . 1.357(12) no
C47 C41 . . 1.466(14) no
C16 H16 . . 0.9300 no
C45 C51 . . 1.498(14) no
C39 H39 . . 0.9300 no
C39 C40 . . 1.353(16) no
C51 H51 . . 0.9300 no
C51 C52 . . 1.336(18) no
C38 H38 . . 0.9300 no
C38 C42 . . 1.423(17) no
C1 H1 . . 0.9300 no
C1 C14 . . 1.396(13) no
C14 H14 . . 0.9300 no
C49 H49 . . 0.9300 no
C49 C50 . . 1.383(14) no
C40 H40 . . 0.9300 no
C40 C42 . . 1.359(19) no
C50 H50 . . 0.9300 no
C50 C52 . . 1.344(16) no
C70 H70 . . 0.9300 no
C70 C41 . . 1.332(17) no
C70 C55 . . 1.354(18) no
C20 H20 . . 0.9300 no
C20 C55 . . 1.402(16) no
C41 H41 . . 0.9300 no
C42 H42 . . 0.9300 no
C52 H52 . . 0.9300 no
C55 H55 . . 0.9300 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
C29 C34 C33 . . . 118.2(4) no
C21 C34 C29 . . . 119.4(4) no
C21 C34 C33 . . . 122.4(4) no
C34 C29 C30 . . . 118.5(4) no
C28 C29 C34 . . . 119.2(4) no
C28 C29 C30 . . . 122.3(4) no
C34 C21 C15 . . . 120.2(4) no
C22 C21 C34 . . . 120.3(4) no
C22 C21 C15 . . . 119.3(4) no
C29 C28 C27 . . . 122.9(4) no
C29 C28 O35 . . . 119.3(4) no
C27 C28 O35 . . . 117.8(4) no
C53 O52 C11 . . . 117.8(4) no
C18 C15 C21 . . . 117.7(3) no
C18 C15 C16 . . . 119.4(4) no
C16 C15 C21 . . . 122.9(4) no
C28 C27 C22 . . . 118.2(4) no
C28 C27 C26 . . . 122.3(4) no
C26 C27 C22 . . . 119.6(4) no
C21 C22 C27 . . . 120.0(4) no
C21 C22 C23 . . . 122.6(4) no
C23 C22 C27 . . . 117.5(4) no
C5 C4 C17 . . . 120.1(5) no
C3 C4 C5 . . . 120.1(4) no
C3 C4 C17 . . . 119.9(4) no
C36 O35 C28 . . . 117.7(4) no
C4 C5 C10 . . . 119.1(5) no
C6 C5 C4 . . . 122.5(5) no
C6 C5 C10 . . . 118.4(5) no
C15 C18 H18 . . . 119.30 no
C17 C18 C15 . . . 121.5(4) no
C17 C18 H18 . . . 119.30 no
C34 C33 H33 . . . 119.50 no
C32 C33 C34 . . . 121.1(5) no
C32 C33 H33 . . . 119.50 no
C18 C17 C4 . . . 120.9(4) no
C18 C17 C56 . . . 119.5(4) no
C56 C17 C4 . . . 119.6(4) no
C44 C43 C19 . . . 118.8(5) no
C48 C43 C19 . . . 121.3(5) no
C48 C43 C44 . . . 119.5(5) no
C11 C10 C5 . . . 119.3(5) no
C11 C10 C9 . . . 122.9(5) no
C9 C10 C5 . . . 117.7(6) no
O52 C11 C12 . . . 118.4(6) no
C10 C11 O52 . . . 118.5(5) no
C10 C11 C12 . . . 123.1(5) no
C22 C23 H23 . . . 119.50 no
C24 C23 C22 . . . 121.0(5) no
C24 C23 H23 . . . 119.50 no
C29 C30 H30 . . . 120.00 no
C31 C30 C29 . . . 120.1(5) no
C31 C30 H30 . . . 120.00 no
C17 C56 H56 . . . 120.00 no
C17 C56 C19 . . . 119.9(4) no
C19 C56 H56 . . . 120.00 no
C56 C19 C43 . . . 117.5(4) no
C16 C19 C43 . . . 122.7(4) no
C16 C19 C56 . . . 119.8(4) no
C30 C31 H31 . . . 119.10 no
C30 C31 C32 . . . 121.7(5) no
C32 C31 H31 . . . 119.10 no
C5 C6 H6 . . . 119.30 no
C7 C6 C5 . . . 121.4(6) no
C7 C6 H6 . . . 119.30 no
C53 C54 H54 . . . 120.80 no
C53 C54 C57 . . . 118.4(5) no
C57 C54 H54 . . . 120.80 no
C33 C32 C31 . . . 120.5(5) no
C33 C32 H32 . . . 119.70 no
C31 C32 H32 . . . 119.70 no
C54 C53 O52 . . . 114.7(4) no
C60 C53 O52 . . . 123.8(4) no
C60 C53 C54 . . . 121.5(4) no
C11 C12 C3 . . . 117.1(5) no
C11 C12 C13 . . . 122.6(6) no
C13 C12 C3 . . . 120.3(6) no
C4 C3 C12 . . . 121.1(5) no
C4 C3 C2 . . . 122.4(5) no
C12 C3 C2 . . . 116.5(5) no
C27 C26 H26 . . . 119.80 no
C25 C26 C27 . . . 120.4(5) no
C25 C26 H26 . . . 119.80 no
C60 C59 H59 . . . 119.40 no
C58 C59 H59 . . . 119.40 no
C58 C59 C60 . . . 121.1(5) no
C54 C57 H57 . . . 119.70 no
C58 C57 C54 . . . 120.6(5) no
C58 C57 H57 . . . 119.70 no
C53 C60 C59 . . . 118.2(5) no
C53 C60 H60 . . . 120.90 no
C59 C60 H60 . . . 120.90 no
C59 C58 H58 . . . 119.90 no
C57 C58 C59 . . . 120.1(5) no
C57 C58 H58 . . . 120.00 no
C23 C24 H24 . . . 119.70 no
C23 C24 C25 . . . 120.6(5) no
C25 C24 H24 . . . 119.70 no
C45 C44 C43 . . . 117.8(7) no
C49 C44 C43 . . . 122.6(5) no
C49 C44 C45 . . . 119.6(7) no
C26 C25 C24 . . . 120.9(5) no
C26 C25 H25 . . . 119.50 no
C24 C25 H25 . . . 119.50 no
C3 C2 H2 . . . 119.50 no
C1 C2 C3 . . . 121.1(7) no
C1 C2 H2 . . . 119.50 no
C43 C48 C47 . . . 117.2(7) no
C20 C48 C43 . . . 122.6(6) no
C20 C48 C47 . . . 120.3(7) no
C10 C9 H9 . . . 119.20 no
C8 C9 C10 . . . 121.7(6) no
C8 C9 H9 . . . 119.20 no
C36 C37 H37 . . . 117.90 no
C38 C37 H37 . . . 117.90 no
C38 C37 C36 . . . 124.1(7) no
C47 C46 H46 . . . 119.80 no
C45 C46 H46 . . . 119.80 no
C45 C46 C47 . . . 120.4(6) no
C6 C7 H7 . . . 119.90 no
C6 C7 C8 . . . 120.2(7) no
C8 C7 H7 . . . 119.90 no
C9 C8 C7 . . . 120.6(6) no
C9 C8 H8 . . . 119.70 no
C7 C8 H8 . . . 119.70 no
C37 C36 O35 . . . 125.2(5) no
C37 C36 C39 . . . 119.7(7) no
C39 C36 O35 . . . 115.1(7) no
C12 C13 H13 . . . 120.00 no
C14 C13 C12 . . . 119.9(7) no
C14 C13 H13 . . . 120.10 no
C46 C47 C48 . . . 121.6(7) no
C46 C47 C41 . . . 123.3(8) no
C41 C47 C48 . . . 114.9(9) no
C15 C16 C19 . . . 119.8(4) no
C15 C16 H16 . . . 120.10 no
C19 C16 H16 . . . 120.10 no
C44 C45 C51 . . . 114.7(8) no
C46 C45 C44 . . . 123.3(7) no
C46 C45 C51 . . . 121.8(7) no
C36 C39 H39 . . . 120.70 no
C40 C39 C36 . . . 118.6(11) no
C40 C39 H39 . . . 120.70 no
C45 C51 H51 . . . 119.20 no
C52 C51 C45 . . . 121.6(8) no
C52 C51 H51 . . . 119.20 no
C37 C38 H38 . . . 122.30 no
C37 C38 C42 . . . 115.4(11) no
C42 C38 H38 . . . 122.30 no
C2 C1 H1 . . . 119.20 no
C2 C1 C14 . . . 121.6(8) no
C14 C1 H1 . . . 119.20 no
C13 C14 C1 . . . 120.6(8) no
C13 C14 H14 . . . 119.70 no
C1 C14 H14 . . . 119.70 no
C44 C49 H49 . . . 118.90 no
C50 C49 C44 . . . 122.2(8) no
C50 C49 H49 . . . 118.90 no
C39 C40 H40 . . . 119.40 no
C39 C40 C42 . . . 121.3(10) no
C42 C40 H40 . . . 119.30 no
C49 C50 H50 . . . 119.90 no
C49 C50 C52 . . . 120.2(12) no
C52 C50 H50 . . . 119.90 no
C41 C70 H70 . . . 119.50 no
C55 C70 H70 . . . 119.50 no
C55 C70 C41 . . . 121.1(10) no
C48 C20 H20 . . . 119.80 no
C48 C20 C55 . . . 120.4(9) no
C55 C20 H20 . . . 119.80 no
C47 C41 H41 . . . 119.20 no
C70 C41 C47 . . . 121.6(9) no
C70 C41 H41 . . . 119.20 no
C38 C42 H42 . . . 119.60 no
C40 C42 C38 . . . 120.7(9) no
C40 C42 H42 . . . 119.70 no
C51 C52 C50 . . . 121.3(11) no
C51 C52 H52 . . . 119.30 no
C50 C52 H52 . . . 119.40 no
C70 C55 C20 . . . 121.7(12) no
C70 C55 H55 . . . 119.20 no
C20 C55 H55 . . . 119.20 no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C34 C29 C28 C27 . . . . -1.8(6) no
C34 C29 C28 O35 . . . . 179.7(4) no
C34 C29 C30 C31 . . . . 0.0(7) no
C34 C21 C15 C18 . . . . 85.0(5) no
C34 C21 C15 C16 . . . . -93.8(5) no
C34 C21 C22 C27 . . . . -3.8(6) no
C34 C21 C22 C23 . . . . 177.3(4) no
C34 C33 C32 C31 . . . . 0.9(9) no
C29 C34 C21 C15 . . . . -171.3(4) no
C29 C34 C21 C22 . . . . 3.3(6) no
C29 C34 C33 C32 . . . . -0.9(7) no
C29 C28 C27 C22 . . . . 1.3(7) no
C29 C28 C27 C26 . . . . -179.1(5) no
C29 C28 O35 C36 . . . . -97.4(5) no
C29 C30 C31 C32 . . . . 0.1(9) no
C21 C34 C29 C28 . . . . -0.6(6) no
C21 C34 C29 C30 . . . . 178.6(4) no
C21 C34 C33 C32 . . . . -179.0(5) no
C21 C15 C18 C17 . . . . 179.9(4) no
C21 C15 C16 C19 . . . . -178.3(4) no
C21 C22 C23 C24 . . . . 179.0(5) no
C28 C29 C30 C31 . . . . 179.1(5) no
C28 C27 C22 C21 . . . . 1.5(6) no
C28 C27 C22 C23 . . . . -179.6(4) no
C28 C27 C26 C25 . . . . 179.5(5) no
C28 O35 C36 C37 . . . . 12.2(8) no
C28 O35 C36 C39 . . . . -167.8(5) no
O52 C11 C12 C3 . . . . -178.6(4) no
O52 C11 C12 C13 . . . . -0.1(8) no
O52 C53 C60 C59 . . . . 179.2(5) no
C15 C21 C22 C27 . . . . 170.9(4) no
C15 C21 C22 C23 . . . . -8.0(6) no
C15 C18 C17 C4 . . . . 179.2(5) no
C15 C18 C17 C56 . . . . 0.1(8) no
C27 C28 O35 C36 . . . . 84.0(5) no
C27 C22 C23 C24 . . . . 0.2(8) no
C27 C26 C25 C24 . . . . -0.1(11) no
C22 C21 C15 C18 . . . . -89.7(5) no
C22 C21 C15 C16 . . . . 91.5(6) no
C22 C27 C26 C25 . . . . -0.8(8) no
C22 C23 C24 C25 . . . . -1.1(10) no
C4 C5 C10 C11 . . . . 1.9(6) no
C4 C5 C10 C9 . . . . -177.2(4) no
C4 C5 C6 C7 . . . . 177.8(5) no
C4 C17 C56 C19 . . . . -179.8(5) no
C4 C3 C2 C1 . . . . -178.8(6) no
O35 C28 C27 C22 . . . . 179.8(4) no
O35 C28 C27 C26 . . . . -0.6(7) no
O35 C36 C39 C40 . . . . -179.6(8) no
C5 C4 C17 C18 . . . . -89.4(6) no
C5 C4 C17 C56 . . . . 89.6(6) no
C5 C4 C3 C12 . . . . 3.7(7) no
C5 C4 C3 C2 . . . . -178.9(4) no
C5 C10 C11 O52 . . . . 178.6(4) no
C5 C10 C11 C12 . . . . -0.2(7) no
C5 C10 C9 C8 . . . . -1.1(8) no
C5 C6 C7 C8 . . . . -0.3(9) no
C18 C15 C16 C19 . . . . 2.9(7) no
C18 C17 C56 C19 . . . . -0.7(8) no
C33 C34 C29 C28 . . . . -178.7(4) no
C33 C34 C29 C30 . . . . 0.4(6) no
C33 C34 C21 C15 . . . . 6.8(6) no
C33 C34 C21 C22 . . . . -178.6(4) no
C17 C4 C5 C10 . . . . 177.0(4) no
C17 C4 C5 C6 . . . . -2.3(6) no
C17 C4 C3 C12 . . . . -176.9(4) no
C17 C4 C3 C2 . . . . 0.5(7) no
C17 C56 C19 C43 . . . . -178.1(5) no
C17 C56 C19 C16 . . . . 2.5(8) no
C43 C19 C16 C15 . . . . 177.0(5) no
C43 C44 C45 C46 . . . . 3.3(11) no
C43 C44 C45 C51 . . . . 179.0(7) no
C43 C44 C49 C50 . . . . 180.0(12) no
C43 C48 C47 C46 . . . . -3.9(11) no
C43 C48 C47 C41 . . . . -179.4(8) no
C43 C48 C20 C55 . . . . 179.8(11) no
C10 C5 C6 C7 . . . . -1.5(7) no
C10 C11 C12 C3 . . . . 0.2(7) no
C10 C11 C12 C13 . . . . 178.7(5) no
C10 C9 C8 C7 . . . . -0.7(10) no
C11 O52 C53 C54 . . . . 174.3(5) no
C11 O52 C53 C60 . . . . -5.2(8) no
C11 C10 C9 C8 . . . . 179.9(5) no
C11 C12 C3 C4 . . . . -2.0(7) no
C11 C12 C3 C2 . . . . -179.5(5) no
C11 C12 C13 C14 . . . . -178.9(6) no
C23 C24 C25 C26 . . . . 1.1(11) no
C30 C29 C28 C27 . . . . 179.1(4) no
C30 C29 C28 O35 . . . . 0.6(6) no
C30 C31 C32 C33 . . . . -0.5(9) no
C56 C19 C16 C15 . . . . -3.6(8) no
C19 C43 C44 C45 . . . . -177.6(5) no
C19 C43 C44 C49 . . . . 2.9(10) no
C19 C43 C48 C47 . . . . 177.7(6) no
C19 C43 C48 C20 . . . . -2.5(11) no
C6 C5 C10 C11 . . . . -178.8(4) no
C6 C5 C10 C9 . . . . 2.1(6) no
C6 C7 C8 C9 . . . . 1.4(10) no
C54 C53 C60 C59 . . . . -0.2(9) no
C54 C57 C58 C59 . . . . 1.5(10) no
C53 O52 C11 C10 . . . . 96.2(6) no
C53 O52 C11 C12 . . . . -85.0(6) no
C53 C54 C57 C58 . . . . -1.3(10) no
C12 C3 C2 C1 . . . . -1.2(9) no
C12 C13 C14 C1 . . . . -1.8(13) no
C3 C4 C5 C10 . . . . -3.6(6) no
C3 C4 C5 C6 . . . . 177.0(4) no
C3 C4 C17 C18 . . . . 91.2(6) no
C3 C4 C17 C56 . . . . -89.7(6) no
C3 C12 C13 C14 . . . . -0.4(10) no
C3 C2 C1 C14 . . . . -1.0(13) no
C26 C27 C22 C21 . . . . -178.1(4) no
C26 C27 C22 C23 . . . . 0.8(7) no
C57 C54 C53 O52 . . . . -178.9(6) no
C57 C54 C53 C60 . . . . 0.6(9) no
C60 C59 C58 C57 . . . . -1.1(9) no
C58 C59 C60 C53 . . . . 0.5(8) no
C44 C43 C19 C56 . . . . 84.2(7) no
C44 C43 C19 C16 . . . . -96.4(7) no
C44 C43 C48 C47 . . . . 4.6(9) no
C44 C43 C48 C20 . . . . -175.6(7) no
C44 C45 C51 C52 . . . . -1.6(19) no
C44 C49 C50 C52 . . . . 4.(3) no
C2 C1 C14 C13 . . . . 2.6(15) no
C48 C43 C19 C56 . . . . -89.0(7) no
C48 C43 C19 C16 . . . . 90.4(7) no
C48 C43 C44 C45 . . . . -4.3(9) no
C48 C43 C44 C49 . . . . 176.2(7) no
C48 C47 C41 C70 . . . . 1.(2) no
C48 C20 C55 C70 . . . . -2.(3) no
C9 C10 C11 O52 . . . . -2.4(7) no
C9 C10 C11 C12 . . . . 178.9(4) no
C37 C36 C39 C40 . . . . 0.4(12) no
C37 C38 C42 C40 . . . . -2.7(17) no
C46 C47 C41 C70 . . . . -174.7(14) no
C46 C45 C51 C52 . . . . 174.1(15) no
C36 C37 C38 C42 . . . . 2.4(12) no
C36 C39 C40 C42 . . . . -0.8(18) no
C13 C12 C3 C4 . . . . 179.5(5) no
C13 C12 C3 C2 . . . . 1.9(8) no
C47 C48 C20 C55 . . . . -0.4(17) no
C47 C46 C45 C44 . . . . -2.6(13) no
C47 C46 C45 C51 . . . . -178.0(9) no
C16 C15 C18 C17 . . . . -1.2(7) no
C45 C44 C49 C50 . . . . 0.6(17) no
C45 C46 C47 C48 . . . . 2.9(13) no
C45 C46 C47 C41 . . . . 178.(1) no
C45 C51 C52 C50 . . . . 6.(3) no
C39 C40 C42 C38 . . . . 2.(2) no
C38 C37 C36 O35 . . . . 178.7(6) no
C38 C37 C36 C39 . . . . -1.3(11) no
C49 C44 C45 C46 . . . . -177.2(8) no
C49 C44 C45 C51 . . . . -1.6(12) no
C49 C50 C52 C51 . . . . -7.(3) no
C20 C48 C47 C46 . . . . 176.3(9) no
C20 C48 C47 C41 . . . . 0.8(13) no
C41 C70 C55 C20 . . . . 3.(3) no
C55 C70 C41 C47 . . . . -3.(3) no
