# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx_sq
_database_code_depnum_ccdc_archive 'CCDC 1917465'
loop_
_audit_author_name
_audit_author_address
'Xia Zhao'
;Tianjin Normal Universtiy
China
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;
_audit_creation_method           Olex2
_audit_creation_date             2018-03-19
_chemical_formula_sum            'C47 H45 N O13'
_chemical_formula_weight         831.840
_refine_ls_R_factor_all          0.105
_cell_length_a                   11.2462(14)
_cell_length_b                   16.3107(19)
_cell_length_c                   25.345(3)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4649.1(10)
_cell_formula_units_Z            4
_symmetry_int_tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  P_2ac_2ab

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

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
O ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200


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
O1 O 0.4800(2) 0.1189(1) 0.1212(1) 1.000 4 a ? d Uani 0.0273(5)
O2 O 0.2624(2) 0.3145(2) 0.1454(1) 1.000 4 a ? d Uani 0.0428(7)
O3 O 0.1065(3) 0.2420(2) 0.0772(1) 1.000 4 a ? d Uani 0.0526(8)
O4 O 0.1909(2) -0.0284(2) 0.0243(1) 1.000 4 a ? d Uani 0.0422(7)
O5 O 0.9809(2) 0.1239(2) 0.2216(1) 1.000 4 a ? d Uani 0.0413(7)
O6 O 0.4182(2) 0.2462(1) 0.2642(1) 1.000 4 a ? d Uani 0.0288(6)
O7 O 0.6123(2) 0.4994(1) 0.2929(1) 1.000 4 a ? d Uani 0.0290(6)
O8 O 0.5557(2) 0.3893(2) 0.1173(1) 1.000 4 a ? d Uani 0.0368(6)
O9 O 0.5909(2) 0.2352(2) 0.3463(1) 1.000 4 a ? d Uani 0.0320(6)
O10 O 0.5181(2) 0.1268(2) 0.3905(1) 1.000 4 a ? d Uani 0.0493(8)
O11 O 1.0483(3) -0.0623(2) 0.3158(1) 1.000 4 a ? d Uani 0.0626(9)
O12 O 1.1355(3) 0.0519(2) 0.3354(1) 1.000 4 a ? d Uani 0.0542(8)
O13 O -0.0659(2) 0.3818(2) 0.3645(1) 1.000 4 a ? d Uani 0.0469(7)
N1 N 1.0461(3) 0.0095(2) 0.3303(1) 1.000 4 a ? d Uani 0.0443(9)
C1 C 0.3683(3) 0.1185(2) 0.0987(1) 1.000 4 a ? d Uani 0.0254(8)
C2 C 0.3420(3) 0.0461(2) 0.0730(1) 1.000 4 a ? d Uani 0.0313(8)
H2 H 0.3980 0.0026 0.0711 1.000 4 a ? calc Uiso 0.03800
C3 C 0.2320(4) 0.0394(2) 0.0503(1) 1.000 4 a ? d Uani 0.0337(9)
C4 C 0.1523(3) 0.1050(3) 0.0516(1) 1.000 4 a ? d Uani 0.0349(9)
H4 H 0.0769 0.0996 0.0351 1.000 4 a ? calc Uiso 0.04200
C5 C 0.1812(3) 0.1771(3) 0.0763(1) 1.000 4 a ? d Uani 0.0318(9)
C6 C 0.2920(3) 0.1858(2) 0.1027(1) 1.000 4 a ? d Uani 0.0262(8)
C7 C 0.3276(3) 0.2564(2) 0.1350(1) 1.000 4 a ? d Uani 0.0285(8)
C8 C 0.4473(3) 0.2516(2) 0.1575(1) 1.000 4 a ? d Uani 0.0246(8)
C9 C 0.5163(3) 0.1857(2) 0.1494(1) 1.000 4 a ? d Uani 0.0258(8)
C10 C 0.6389(3) 0.1717(2) 0.1690(1) 1.000 4 a ? d Uani 0.0271(8)
C11 C 0.7274(3) 0.2298(2) 0.1622(2) 1.000 4 a ? d Uani 0.0357(9)
H11 H 0.7087 0.2801 0.1452 1.000 4 a ? calc Uiso 0.04300
C12 C 0.8421(3) 0.2166(2) 0.1796(2) 1.000 4 a ? d Uani 0.0379(10)
H12 H 0.9012 0.2577 0.1752 1.000 4 a ? calc Uiso 0.04500
C13 C 0.8698(3) 0.1431(2) 0.2034(1) 1.000 4 a ? d Uani 0.0335(9)
C14 C 0.7829(3) 0.0841(2) 0.2102(2) 1.000 4 a ? d Uani 0.0373(9)
H14 H 0.8021 0.0336 0.2268 1.000 4 a ? calc Uiso 0.04500
C15 C 0.6695(3) 0.0981(2) 0.1930(2) 1.000 4 a ? d Uani 0.0344(9)
H15 H 0.6107 0.0569 0.1976 1.000 4 a ? calc Uiso 0.04100
C16 C 1.0655(4) 0.1900(3) 0.2223(2) 1.000 4 a ? d Uani 0.0521(12)
H16A H 1.0911 0.2021 0.1862 1.000 4 a ? calc Uiso 0.07800
H16B H 1.1346 0.1741 0.2436 1.000 4 a ? calc Uiso 0.07800
H16C H 1.0285 0.2388 0.2377 1.000 4 a ? calc Uiso 0.07800
C17 C 0.0242(6) 0.2587(4) 0.0394(2) 1.000 4 a ? d Uani 0.093(2)
H17 H -0.0339 0.2123 0.0387 1.000 4 a ? calc Uiso 0.11200
C18 C 0.0774(7) 0.2660(4) -0.0149(2) 1.000 4 a ? d Uani 0.097(2)
H18A H 0.1283 0.3146 -0.0164 1.000 4 a ? calc Uiso 0.14500
H18B H 0.0136 0.2710 -0.0410 1.000 4 a ? calc Uiso 0.14500
H18C H 0.1249 0.2170 -0.0225 1.000 4 a ? calc Uiso 0.14500
C19 C -0.0419(6) 0.3343(4) 0.0559(2) 1.000 4 a ? d Uani 0.0852(19)
H19A H -0.0711 0.3275 0.0920 1.000 4 a ? calc Uiso 0.12800
H19B H -0.1093 0.3432 0.0321 1.000 4 a ? calc Uiso 0.12800
H19C H 0.0116 0.3817 0.0543 1.000 4 a ? calc Uiso 0.12800
C20 C 0.2670(4) -0.0994(2) 0.0197(2) 1.000 4 a ? d Uani 0.0415(10)
H20 H 0.3099 -0.1083 0.0538 1.000 4 a ? calc Uiso 0.05000
C21 C 0.1834(5) -0.1702(3) 0.0097(2) 1.000 4 a ? d Uani 0.0603(14)
H21A H 0.1275 -0.1751 0.0391 1.000 4 a ? calc Uiso 0.09000
H21B H 0.2293 -0.2210 0.0063 1.000 4 a ? calc Uiso 0.09000
H21C H 0.1392 -0.1603 -0.0231 1.000 4 a ? calc Uiso 0.09000
C22 C 0.3559(4) -0.0879(3) -0.0239(2) 1.000 4 a ? d Uani 0.0527(12)
H22A H 0.3142 -0.0848 -0.0578 1.000 4 a ? calc Uiso 0.07900
H22B H 0.4111 -0.1343 -0.0243 1.000 4 a ? calc Uiso 0.07900
H22C H 0.4003 -0.0370 -0.0181 1.000 4 a ? calc Uiso 0.07900
C23 C 0.4879(3) 0.3200(2) 0.1917(1) 1.000 4 a ? d Uani 0.0253(8)
C24 C 0.5438(3) 0.3883(2) 0.1711(1) 1.000 4 a ? d Uani 0.0291(8)
C25 C 0.5854(3) 0.4513(2) 0.2032(1) 1.000 4 a ? d Uani 0.0286(8)
H25 H 0.6214 0.4986 0.1883 1.000 4 a ? calc Uiso 0.03400
C26 C 0.5730(3) 0.4432(2) 0.2575(1) 1.000 4 a ? d Uani 0.0251(8)
C27 C 0.5162(3) 0.3759(2) 0.2800(1) 1.000 4 a ? d Uani 0.0245(7)
C28 C 0.4743(3) 0.3158(2) 0.2463(1) 1.000 4 a ? d Uani 0.0251(8)
C29 C 0.6799(4) 0.5661(3) 0.2728(2) 1.000 4 a ? d Uani 0.0470(11)
H29A H 0.7438 0.5450 0.2503 1.000 4 a ? calc Uiso 0.07000
H29B H 0.7143 0.5970 0.3022 1.000 4 a ? calc Uiso 0.07000
H29C H 0.6281 0.6021 0.2521 1.000 4 a ? calc Uiso 0.07000
C30 C 0.6345(4) 0.4486(3) 0.0951(2) 1.000 4 a ? d Uani 0.0412(10)
H30A H 0.6000 0.5034 0.0988 1.000 4 a ? calc Uiso 0.06200
H30B H 0.6467 0.4365 0.0576 1.000 4 a ? calc Uiso 0.06200
H30C H 0.7110 0.4465 0.1136 1.000 4 a ? calc Uiso 0.06200
C31 C 0.5049(3) 0.3677(2) 0.3387(1) 1.000 4 a ? d Uani 0.0278(8)
H31A H 0.4397 0.4032 0.3514 1.000 4 a ? calc Uiso 0.03300
H31B H 0.5796 0.3859 0.3557 1.000 4 a ? calc Uiso 0.03300
C32 C 0.4798(3) 0.2799(2) 0.3537(1) 1.000 4 a ? d Uani 0.0299(8)
H32 H 0.4547 0.2770 0.3915 1.000 4 a ? calc Uiso 0.03600
C33 C 0.3832(3) 0.2436(2) 0.3187(1) 1.000 4 a ? d Uani 0.0289(8)
H33 H 0.3744 0.1846 0.3286 1.000 4 a ? calc Uiso 0.03500
C34 C 0.2651(3) 0.2845(2) 0.3283(1) 1.000 4 a ? d Uani 0.0266(8)
C35 C 0.2073(3) 0.2683(3) 0.3757(2) 1.000 4 a ? d Uani 0.0370(9)
H35 H 0.2438 0.2332 0.4009 1.000 4 a ? calc Uiso 0.04400
C36 C 0.0991(3) 0.3019(3) 0.3867(2) 1.000 4 a ? d Uani 0.0402(10)
H36 H 0.0613 0.2901 0.4193 1.000 4 a ? calc Uiso 0.04800
C37 C 0.0436(3) 0.3531(2) 0.3505(2) 1.000 4 a ? d Uani 0.0355(9)
C38 C 0.0994(3) 0.3690(2) 0.3033(1) 1.000 4 a ? d Uani 0.0359(9)
H38 H 0.0619 0.4031 0.2778 1.000 4 a ? calc Uiso 0.04300
C39 C 0.2102(3) 0.3352(2) 0.2926(1) 1.000 4 a ? d Uani 0.0332(9)
H39 H 0.2485 0.3474 0.2601 1.000 4 a ? calc Uiso 0.04000
C40 C -0.1236(4) 0.4362(3) 0.3291(2) 1.000 4 a ? d Uani 0.0533(12)
H40A H -0.0708 0.4824 0.3212 1.000 4 a ? calc Uiso 0.08000
H40B H -0.1970 0.4567 0.3452 1.000 4 a ? calc Uiso 0.08000
H40C H -0.1429 0.4071 0.2963 1.000 4 a ? calc Uiso 0.08000
C41 C 0.5984(4) 0.1597(2) 0.3667(2) 1.000 4 a ? d Uani 0.0375(9)
C42 C 0.7153(3) 0.1214(2) 0.3566(1) 1.000 4 a ? d Uani 0.0350(9)
C43 C 0.8161(3) 0.1695(3) 0.3505(2) 1.000 4 a ? d Uani 0.0428(10)
H43 H 0.8101 0.2275 0.3515 1.000 4 a ? calc Uiso 0.05100
C44 C 0.9261(3) 0.1322(3) 0.3430(2) 1.000 4 a ? d Uani 0.0405(10)
H44 H 0.9964 0.1641 0.3397 1.000 4 a ? calc Uiso 0.04900
C45 C 0.9301(3) 0.0475(2) 0.3403(2) 1.000 4 a ? d Uani 0.0361(9)
C46 C 0.8324(4) -0.0015(3) 0.3460(2) 1.000 4 a ? d Uani 0.044(1)
H46 H 0.8386 -0.0595 0.3438 1.000 4 a ? calc Uiso 0.05300
C47 C 0.7229(4) 0.0365(3) 0.3549(2) 1.000 4 a ? d Uani 0.0408(10)
H47 H 0.6535 0.0041 0.3599 1.000 4 a ? calc Uiso 0.04900



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
O1 C1 . . 1.379(4) no
O1 C9 . . 1.367(4) no
O2 C7 . . 1.227(4) no
O3 C5 . . 1.352(5) no
O3 C17 . . 1.360(6) no
O4 C3 . . 1.368(4) no
O4 C20 . . 1.444(5) no
O5 C13 . . 1.368(4) no
O5 C16 . . 1.439(5) no
O6 C28 . . 1.377(4) no
O6 C33 . . 1.435(4) no
O7 C26 . . 1.357(4) no
O7 C29 . . 1.420(4) no
O8 C24 . . 1.370(4) no
O8 C30 . . 1.427(4) no
O9 C32 . . 1.459(4) no
O9 C41 . . 1.339(4) no
O10 C41 . . 1.211(4) no
O11 N1 . . 1.229(4) no
O12 N1 . . 1.226(4) no
O13 C37 . . 1.364(4) no
O13 C40 . . 1.419(5) no
N1 C45 . . 1.466(5) no
C1 C2 . . 1.382(5) no
C1 C6 . . 1.396(5) no
C2 H2 . . 0.9500 no
C2 C3 . . 1.368(5) no
C3 C4 . . 1.396(5) no
C4 H4 . . 0.9500 no
C4 C5 . . 1.371(5) no
C5 C6 . . 1.422(5) no
C6 C7 . . 1.469(5) no
C7 C8 . . 1.463(5) no
C8 C9 . . 1.341(5) no
C8 C23 . . 1.486(5) no
C9 C10 . . 1.483(5) no
C10 C11 . . 1.385(5) no
C10 C15 . . 1.390(5) no
C11 H11 . . 0.9500 no
C11 C12 . . 1.379(5) no
C12 H12 . . 0.9500 no
C12 C13 . . 1.379(5) no
C13 C14 . . 1.382(5) no
C14 H14 . . 0.9500 no
C14 C15 . . 1.367(5) no
C15 H15 . . 0.9500 no
C16 H16A . . 0.9800 no
C16 H16B . . 0.9800 no
C16 H16C . . 0.9800 no
C17 H17 . . 1.0000 no
C17 C18 . . 1.504(8) no
C17 C19 . . 1.499(8) no
C18 H18A . . 0.9800 no
C18 H18B . . 0.9800 no
C18 H18C . . 0.9800 no
C19 H19A . . 0.9800 no
C19 H19B . . 0.9800 no
C19 H19C . . 0.9800 no
C20 H20 . . 1.0000 no
C20 C21 . . 1.511(6) no
C20 C22 . . 1.502(6) no
C21 H21A . . 0.9800 no
C21 H21B . . 0.9800 no
C21 H21C . . 0.9800 no
C22 H22A . . 0.9800 no
C22 H22B . . 0.9800 no
C22 H22C . . 0.9800 no
C23 C24 . . 1.381(5) no
C23 C28 . . 1.393(4) no
C24 C25 . . 1.391(5) no
C25 H25 . . 0.9500 no
C25 C26 . . 1.391(5) no
C26 C27 . . 1.392(5) no
C27 C28 . . 1.383(5) no
C27 C31 . . 1.499(5) no
C29 H29A . . 0.9800 no
C29 H29B . . 0.9800 no
C29 H29C . . 0.9800 no
C30 H30A . . 0.9800 no
C30 H30B . . 0.9800 no
C30 H30C . . 0.9800 no
C31 H31A . . 0.9900 no
C31 H31B . . 0.9900 no
C31 C32 . . 1.508(5) no
C32 H32 . . 1.0000 no
C32 C33 . . 1.522(5) no
C33 H33 . . 1.0000 no
C33 C34 . . 1.506(5) no
C34 C35 . . 1.391(5) no
C34 C39 . . 1.374(5) no
C35 H35 . . 0.9500 no
C35 C36 . . 1.363(5) no
C36 H36 . . 0.9500 no
C36 C37 . . 1.388(5) no
C37 C38 . . 1.377(5) no
C38 H38 . . 0.9500 no
C38 C39 . . 1.388(5) no
C39 H39 . . 0.9500 no
C40 H40A . . 0.9800 no
C40 H40B . . 0.9800 no
C40 H40C . . 0.9800 no
C41 C42 . . 1.478(5) no
C42 C43 . . 1.387(6) no
C42 C47 . . 1.389(6) no
C43 H43 . . 0.9500 no
C43 C44 . . 1.391(6) no
C44 H44 . . 0.9500 no
C44 C45 . . 1.385(5) no
C45 C46 . . 1.367(6) no
C46 H46 . . 0.9500 no
C46 C47 . . 1.397(6) no
C47 H47 . . 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
C9 O1 C1 . . . 119.4(3) no
C5 O3 C17 . . . 124.6(4) no
C3 O4 C20 . . . 119.1(3) no
C13 O5 C16 . . . 115.9(3) no
C28 O6 C33 . . . 117.8(3) no
C26 O7 C29 . . . 117.1(3) no
C24 O8 C30 . . . 117.5(3) no
C41 O9 C32 . . . 117.6(3) no
C37 O13 C40 . . . 117.6(3) no
O11 N1 C45 . . . 118.2(4) no
O12 N1 O11 . . . 123.5(4) no
O12 N1 C45 . . . 118.2(3) no
O1 C1 C2 . . . 113.2(3) no
O1 C1 C6 . . . 121.8(3) no
C2 C1 C6 . . . 125.1(3) no
C1 C2 H2 . . . 121.30 no
C3 C2 C1 . . . 117.4(4) no
C3 C2 H2 . . . 121.30 no
O4 C3 C2 . . . 124.9(4) no
O4 C3 C4 . . . 114.5(3) no
C2 C3 C4 . . . 120.6(4) no
C3 C4 H4 . . . 119.40 no
C5 C4 C3 . . . 121.1(3) no
C5 C4 H4 . . . 119.40 no
O3 C5 C4 . . . 122.2(3) no
O3 C5 C6 . . . 117.3(3) no
C4 C5 C6 . . . 120.5(3) no
C1 C6 C5 . . . 115.2(3) no
C1 C6 C7 . . . 119.3(3) no
C5 C6 C7 . . . 125.4(3) no
O2 C7 C6 . . . 124.2(3) no
O2 C7 C8 . . . 120.5(3) no
C8 C7 C6 . . . 115.2(3) no
C7 C8 C23 . . . 118.0(3) no
C9 C8 C7 . . . 121.1(3) no
C9 C8 C23 . . . 120.9(3) no
O1 C9 C10 . . . 109.3(3) no
C8 C9 O1 . . . 123.1(3) no
C8 C9 C10 . . . 127.6(3) no
C11 C10 C9 . . . 121.4(3) no
C11 C10 C15 . . . 117.9(3) no
C15 C10 C9 . . . 120.7(3) no
C10 C11 H11 . . . 119.10 no
C12 C11 C10 . . . 121.7(4) no
C12 C11 H11 . . . 119.10 no
C11 C12 H12 . . . 120.40 no
C11 C12 C13 . . . 119.2(4) no
C13 C12 H12 . . . 120.40 no
O5 C13 C12 . . . 123.7(3) no
O5 C13 C14 . . . 116.4(3) no
C12 C13 C14 . . . 120.0(3) no
C13 C14 H14 . . . 119.90 no
C15 C14 C13 . . . 120.3(4) no
C15 C14 H14 . . . 119.90 no
C10 C15 H15 . . . 119.50 no
C14 C15 C10 . . . 121.0(4) no
C14 C15 H15 . . . 119.50 no
O5 C16 H16A . . . 109.50 no
O5 C16 H16B . . . 109.50 no
O5 C16 H16C . . . 109.50 no
H16A C16 H16B . . . 109.50 no
H16A C16 H16C . . . 109.50 no
H16B C16 H16C . . . 109.50 no
O3 C17 H17 . . . 107.70 no
O3 C17 C18 . . . 112.9(6) no
O3 C17 C19 . . . 107.8(5) no
C18 C17 H17 . . . 107.70 no
C19 C17 H17 . . . 107.70 no
C19 C17 C18 . . . 112.8(5) no
C17 C18 H18A . . . 109.50 no
C17 C18 H18B . . . 109.50 no
C17 C18 H18C . . . 109.50 no
H18A C18 H18B . . . 109.50 no
H18A C18 H18C . . . 109.50 no
H18B C18 H18C . . . 109.50 no
C17 C19 H19A . . . 109.50 no
C17 C19 H19B . . . 109.50 no
C17 C19 H19C . . . 109.50 no
H19A C19 H19B . . . 109.50 no
H19A C19 H19C . . . 109.50 no
H19B C19 H19C . . . 109.50 no
O4 C20 H20 . . . 109.50 no
O4 C20 C21 . . . 104.9(3) no
O4 C20 C22 . . . 110.7(3) no
C21 C20 H20 . . . 109.50 no
C22 C20 H20 . . . 109.50 no
C22 C20 C21 . . . 112.6(3) no
C20 C21 H21A . . . 109.50 no
C20 C21 H21B . . . 109.50 no
C20 C21 H21C . . . 109.50 no
H21A C21 H21B . . . 109.50 no
H21A C21 H21C . . . 109.50 no
H21B C21 H21C . . . 109.50 no
C20 C22 H22A . . . 109.50 no
C20 C22 H22B . . . 109.50 no
C20 C22 H22C . . . 109.50 no
H22A C22 H22B . . . 109.50 no
H22A C22 H22C . . . 109.50 no
H22B C22 H22C . . . 109.50 no
C24 C23 C8 . . . 121.6(3) no
C24 C23 C28 . . . 117.7(3) no
C28 C23 C8 . . . 120.6(3) no
O8 C24 C23 . . . 115.5(3) no
O8 C24 C25 . . . 122.6(3) no
C23 C24 C25 . . . 121.9(3) no
C24 C25 H25 . . . 120.80 no
C24 C25 C26 . . . 118.4(3) no
C26 C25 H25 . . . 120.80 no
O7 C26 C25 . . . 124.0(3) no
O7 C26 C27 . . . 114.3(3) no
C25 C26 C27 . . . 121.7(3) no
C26 C27 C31 . . . 121.0(3) no
C28 C27 C26 . . . 117.6(3) no
C28 C27 C31 . . . 121.4(3) no
O6 C28 C23 . . . 114.8(3) no
O6 C28 C27 . . . 122.5(3) no
C27 C28 C23 . . . 122.8(3) no
O7 C29 H29A . . . 109.50 no
O7 C29 H29B . . . 109.50 no
O7 C29 H29C . . . 109.50 no
H29A C29 H29B . . . 109.50 no
H29A C29 H29C . . . 109.50 no
H29B C29 H29C . . . 109.50 no
O8 C30 H30A . . . 109.50 no
O8 C30 H30B . . . 109.50 no
O8 C30 H30C . . . 109.50 no
H30A C30 H30B . . . 109.50 no
H30A C30 H30C . . . 109.50 no
H30B C30 H30C . . . 109.50 no
C27 C31 H31A . . . 109.50 no
C27 C31 H31B . . . 109.50 no
C27 C31 C32 . . . 110.6(3) no
H31A C31 H31B . . . 108.10 no
C32 C31 H31A . . . 109.50 no
C32 C31 H31B . . . 109.50 no
O9 C32 C31 . . . 106.3(3) no
O9 C32 H32 . . . 109.90 no
O9 C32 C33 . . . 110.0(3) no
C31 C32 H32 . . . 109.90 no
C31 C32 C33 . . . 110.8(3) no
C33 C32 H32 . . . 109.90 no
O6 C33 C32 . . . 110.7(3) no
O6 C33 H33 . . . 107.30 no
O6 C33 C34 . . . 112.7(3) no
C32 C33 H33 . . . 107.30 no
C34 C33 C32 . . . 111.2(3) no
C34 C33 H33 . . . 107.30 no
C35 C34 C33 . . . 118.0(3) no
C39 C34 C33 . . . 123.8(3) no
C39 C34 C35 . . . 118.3(3) no
C34 C35 H35 . . . 119.40 no
C36 C35 C34 . . . 121.1(4) no
C36 C35 H35 . . . 119.40 no
C35 C36 H36 . . . 119.70 no
C35 C36 C37 . . . 120.6(4) no
C37 C36 H36 . . . 119.70 no
O13 C37 C36 . . . 116.2(3) no
O13 C37 C38 . . . 124.9(3) no
C38 C37 C36 . . . 118.8(3) no
C37 C38 H38 . . . 119.90 no
C37 C38 C39 . . . 120.3(3) no
C39 C38 H38 . . . 119.90 no
C34 C39 C38 . . . 120.9(3) no
C34 C39 H39 . . . 119.50 no
C38 C39 H39 . . . 119.50 no
O13 C40 H40A . . . 109.50 no
O13 C40 H40B . . . 109.50 no
O13 C40 H40C . . . 109.50 no
H40A C40 H40B . . . 109.50 no
H40A C40 H40C . . . 109.50 no
H40B C40 H40C . . . 109.50 no
O9 C41 C42 . . . 112.2(3) no
O10 C41 O9 . . . 123.6(4) no
O10 C41 C42 . . . 124.2(4) no
C43 C42 C41 . . . 120.6(4) no
C43 C42 C47 . . . 120.6(4) no
C47 C42 C41 . . . 118.8(4) no
C42 C43 H43 . . . 120.10 no
C42 C43 C44 . . . 119.7(4) no
C44 C43 H43 . . . 120.10 no
C43 C44 H44 . . . 120.90 no
C45 C44 C43 . . . 118.2(4) no
C45 C44 H44 . . . 120.90 no
C44 C45 N1 . . . 117.3(4) no
C46 C45 N1 . . . 119.2(4) no
C46 C45 C44 . . . 123.5(4) no
C45 C46 H46 . . . 121.10 no
C45 C46 C47 . . . 117.9(4) no
C47 C46 H46 . . . 121.10 no
C42 C47 C46 . . . 120.1(4) no
C42 C47 H47 . . . 119.90 no
C46 C47 H47 . . . 119.90 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
O1 C1 C2 C3 . . . . 178.8(3) no
O1 C1 C6 C5 . . . . 178.4(3) no
O1 C1 C6 C7 . . . . -4.6(5) no
O1 C9 C10 C11 . . . . 130.6(3) no
O1 C9 C10 C15 . . . . -46.9(4) no
O2 C7 C8 C9 . . . . 175.4(3) no
O2 C7 C8 C23 . . . . -1.6(5) no
O3 C5 C6 C1 . . . . -177.1(3) no
O3 C5 C6 C7 . . . . 6.1(5) no
O4 C3 C4 C5 . . . . 179.9(3) no
O5 C13 C14 C15 . . . . -179.8(3) no
O6 C33 C34 C35 . . . . 163.8(3) no
O6 C33 C34 C39 . . . . -14.5(5) no
O7 C26 C27 C28 . . . . -179.7(3) no
O7 C26 C27 C31 . . . . -1.8(5) no
O8 C24 C25 C26 . . . . -177.7(3) no
O9 C32 C33 O6 . . . . -58.0(4) no
O9 C32 C33 C34 . . . . 175.8(3) no
O9 C41 C42 C43 . . . . 28.0(5) no
O9 C41 C42 C47 . . . . -153.8(3) no
O10 C41 C42 C43 . . . . -152.1(4) no
O10 C41 C42 C47 . . . . 26.0(6) no
O11 N1 C45 C44 . . . . -163.5(4) no
O11 N1 C45 C46 . . . . 15.8(5) no
O12 N1 C45 C44 . . . . 14.5(5) no
O12 N1 C45 C46 . . . . -166.2(4) no
O13 C37 C38 C39 . . . . -178.7(4) no
N1 C45 C46 C47 . . . . -179.3(4) no
C1 O1 C9 C8 . . . . 1.4(4) no
C1 O1 C9 C10 . . . . -179.5(3) no
C1 C2 C3 O4 . . . . -178.7(3) no
C1 C2 C3 C4 . . . . 2.4(5) no
C1 C6 C7 O2 . . . . -172.3(3) no
C1 C6 C7 C8 . . . . 4.4(4) no
C2 C1 C6 C5 . . . . -2.1(5) no
C2 C1 C6 C7 . . . . 174.9(3) no
C2 C3 C4 C5 . . . . -1.0(6) no
C3 O4 C20 C21 . . . . 158.3(3) no
C3 O4 C20 C22 . . . . -79.9(4) no
C3 C4 C5 O3 . . . . 178.6(3) no
C3 C4 C5 C6 . . . . -2.0(5) no
C4 C5 C6 C1 . . . . 3.4(5) no
C4 C5 C6 C7 . . . . -173.3(3) no
C5 O3 C17 C18 . . . . -56.2(7) no
C5 O3 C17 C19 . . . . 178.5(4) no
C5 C6 C7 O2 . . . . 4.3(6) no
C5 C6 C7 C8 . . . . -179.0(3) no
C6 C1 C2 C3 . . . . -0.8(5) no
C6 C7 C8 C9 . . . . -1.5(5) no
C6 C7 C8 C23 . . . . -178.5(3) no
C7 C8 C9 O1 . . . . -1.4(5) no
C7 C8 C9 C10 . . . . 179.7(3) no
C7 C8 C23 C24 . . . . -88.7(4) no
C7 C8 C23 C28 . . . . 93.6(4) no
C8 C9 C10 C11 . . . . -50.4(5) no
C8 C9 C10 C15 . . . . 132.1(4) no
C8 C23 C24 O8 . . . . 1.9(5) no
C8 C23 C24 C25 . . . . -177.9(3) no
C8 C23 C28 O6 . . . . -2.0(4) no
C8 C23 C28 C27 . . . . 176.5(3) no
C9 O1 C1 C2 . . . . -177.8(3) no
C9 O1 C1 C6 . . . . 1.7(4) no
C9 C8 C23 C24 . . . . 94.3(4) no
C9 C8 C23 C28 . . . . -83.4(4) no
C9 C10 C11 C12 . . . . -178.9(3) no
C9 C10 C15 C14 . . . . 178.6(3) no
C10 C11 C12 C13 . . . . 1.2(6) no
C11 C10 C15 C14 . . . . 1.1(5) no
C11 C12 C13 O5 . . . . 179.6(4) no
C11 C12 C13 C14 . . . . -0.7(6) no
C12 C13 C14 C15 . . . . 0.4(6) no
C13 C14 C15 C10 . . . . -0.6(6) no
C15 C10 C11 C12 . . . . -1.4(6) no
C16 O5 C13 C12 . . . . 9.5(5) no
C16 O5 C13 C14 . . . . -170.2(3) no
C17 O3 C5 C4 . . . . -28.2(6) no
C17 O3 C5 C6 . . . . 152.4(5) no
C20 O4 C3 C2 . . . . -0.1(5) no
C20 O4 C3 C4 . . . . 178.9(3) no
C23 C8 C9 O1 . . . . 175.5(3) no
C23 C8 C9 C10 . . . . -3.4(5) no
C23 C24 C25 C26 . . . . 2.1(5) no
C24 C23 C28 O6 . . . . -179.8(3) no
C24 C23 C28 C27 . . . . -1.3(5) no
C24 C25 C26 O7 . . . . 178.5(3) no
C24 C25 C26 C27 . . . . -2.7(5) no
C25 C26 C27 C28 . . . . 1.4(5) no
C25 C26 C27 C31 . . . . 179.2(3) no
C26 C27 C28 O6 . . . . 179.1(3) no
C26 C27 C28 C23 . . . . 0.7(5) no
C26 C27 C31 C32 . . . . -160.6(3) no
C27 C31 C32 O9 . . . . 73.6(3) no
C27 C31 C32 C33 . . . . -45.9(4) no
C28 O6 C33 C32 . . . . -41.5(4) no
C28 O6 C33 C34 . . . . 83.8(4) no
C28 C23 C24 O8 . . . . 179.6(3) no
C28 C23 C24 C25 . . . . -0.1(5) no
C28 C27 C31 C32 . . . . 17.2(5) no
C29 O7 C26 C25 . . . . -6.3(5) no
C29 O7 C26 C27 . . . . 174.8(3) no
C30 O8 C24 C23 . . . . -166.7(3) no
C30 O8 C24 C25 . . . . 13.1(5) no
C31 C27 C28 O6 . . . . 1.2(5) no
C31 C27 C28 C23 . . . . -177.2(3) no
C31 C32 C33 O6 . . . . 59.2(4) no
C31 C32 C33 C34 . . . . -66.9(4) no
C32 O9 C41 O10 . . . . 0.3(5) no
C32 O9 C41 C42 . . . . -179.8(3) no
C32 C33 C34 C35 . . . . -71.2(4) no
C32 C33 C34 C39 . . . . 110.5(4) no
C33 O6 C28 C23 . . . . -169.8(3) no
C33 O6 C28 C27 . . . . 11.7(5) no
C33 C34 C35 C36 . . . . -178.6(4) no
C33 C34 C39 C38 . . . . 177.9(3) no
C34 C35 C36 C37 . . . . 0.2(6) no
C35 C34 C39 C38 . . . . -0.4(5) no
C35 C36 C37 O13 . . . . 178.3(4) no
C35 C36 C37 C38 . . . . 0.5(6) no
C36 C37 C38 C39 . . . . -1.1(6) no
C37 C38 C39 C34 . . . . 1.1(6) no
C39 C34 C35 C36 . . . . -0.2(6) no
C40 O13 C37 C36 . . . . 178.2(4) no
C40 O13 C37 C38 . . . . -4.1(6) no
C41 O9 C32 C31 . . . . 167.2(3) no
C41 O9 C32 C33 . . . . -72.8(4) no
C41 C42 C43 C44 . . . . 177.7(4) no
C41 C42 C47 C46 . . . . -179.4(4) no
C42 C43 C44 C45 . . . . 1.8(6) no
C43 C42 C47 C46 . . . . -1.3(6) no
C43 C44 C45 N1 . . . . 177.6(3) no
C43 C44 C45 C46 . . . . -1.5(6) no
C44 C45 C46 C47 . . . . -0.1(6) no
C45 C46 C47 C42 . . . . 1.5(6) no
C47 C42 C43 C44 . . . . -0.4(6) no
