# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_zhb_zyx2
_database_code_depnum_ccdc_archive 'CCDC 2019555'
loop_
_audit_author_name
_audit_author_address
'Zhao yuxaing'
;YunNan university
China
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H35 N O12'
_chemical_formula_sum            'C31 H35 N O12'
_chemical_formula_iupac          ?
_chemical_formula_weight         613.60
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.3885(2)
_cell_length_b                   14.7402(4)
_cell_length_c                   19.0069(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2910.50(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      4.8513
_cell_measurement_theta_max      72.3713
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296

_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            28664
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_theta_min         4.85
_diffrn_reflns_theta_max         72.37
_diffrn_reflns_theta_full        72.37
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             5759
_reflns_number_gt                5687
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0635
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_number_reflns         5759
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+0.5221P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2448 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.52399(12) 0.76116(8) 0.74056(6) 0.0178(2) Uani d . . . 1 . .
O O2 0.87523(10) 0.52244(7) 0.52506(6) 0.0157(2) Uani d . . . 1 . .
N N2 0.69713(13) 0.81494(9) 0.48886(7) 0.0127(3) Uani d . . . 1 . .
O O3 0.18959(12) 0.51123(8) 0.32263(7) 0.0230(3) Uani d . . . 1 . .
O O4 0.83804(14) 0.46850(8) 0.38911(7) 0.0271(3) Uani d . . . 1 . .
O O5 0.78571(13) 0.58945(8) 0.32345(6) 0.0216(3) Uani d . . . 1 . .
O O6 0.71836(12) 0.42009(8) 0.54559(7) 0.0241(3) Uani d . . . 1 . .
O O7 0.51906(11) 0.61648(7) 0.68935(6) 0.0163(2) Uani d . . . 1 . .
O O8 0.81254(11) 0.80107(8) 0.48088(6) 0.0185(2) Uani d . . . 1 . .
O O9 0.65066(12) 0.88969(7) 0.50084(7) 0.0213(3) Uani d . . . 1 . .
O O10 0.28795(11) 0.44670(7) 0.41968(7) 0.0192(2) Uani d . . . 1 . .
O O11 0.52969(12) 0.82786(8) 0.34374(6) 0.0202(3) Uani d . . . 1 . .
O O12 0.44616(14) 0.77933(9) 0.24008(7) 0.0247(3) Uani d . . . 1 . .
C C1 0.4744(2) 0.78221(13) 0.86244(10) 0.0291(4) Uani d . . . 1 . .
H H22 0.489112 0.847705 0.858681 0.044 Uiso calc U . R 1 . .
H H21 0.49522 0.761952 0.910212 0.044 Uiso calc U . R 1 . .
H H1 0.383865 0.768856 0.852278 0.044 Uiso calc U . R 1 . .
C C2 0.55875(18) 0.73329(12) 0.81049(9) 0.0218(4) Uani d . . . 1 . .
H H23 0.650266 0.74791 0.819586 0.026 Uiso calc U . R 1 . .
H H20 0.547253 0.666931 0.815474 0.026 Uiso calc U . R 1 . .
C C3 0.57743(16) 0.70362(10) 0.68949(9) 0.0148(3) Uani d . . . 1 . .
H H14 0.670505 0.695285 0.701262 0.018 Uiso calc U . R 1 . .
C C4 0.57028(15) 0.75135(10) 0.61842(8) 0.0142(3) Uani d . . . 1 . .
H H24 0.629283 0.804088 0.618536 0.017 Uiso calc U . R 1 . .
H H25 0.481742 0.774219 0.610909 0.017 Uiso calc U . R 1 . .
C C5 0.60680(14) 0.68748(10) 0.55782(8) 0.0122(3) Uani d . . . 1 . .
H H13 0.538374 0.639837 0.555755 0.015 Uiso calc U . R 1 . .
C C6 0.73386(15) 0.63792(10) 0.57158(9) 0.0149(3) Uani d . . . 1 . .
H H12 0.800298 0.682781 0.585145 0.018 Uiso calc U . R 1 . .
H H11 0.722265 0.595586 0.611519 0.018 Uiso calc U . R 1 . .
C C7 0.77970(14) 0.58615(10) 0.50917(9) 0.0143(3) Uani d . . . 1 . .
C C8 0.83098(16) 0.43731(10) 0.54100(9) 0.0153(3) Uani d . . . 1 . .
C C9 0.93880(16) 0.37238(10) 0.55136(9) 0.0148(3) Uani d . . . 1 . .
C C10 0.90824(16) 0.28027(11) 0.55724(9) 0.0167(3) Uani d . . . 1 . .
H H10 0.820952 0.26106 0.556714 0.02 Uiso calc U . R 1 . .
C C11 1.00650(18) 0.21736(10) 0.56384(9) 0.0185(3) Uani d . . . 1 . .
H H7 0.986318 0.1546 0.566584 0.022 Uiso calc U . R 1 . .
C C12 1.13396(17) 0.24493(11) 0.56648(9) 0.0188(3) Uani d . . . 1 . .
H H2 1.200541 0.201272 0.571689 0.023 Uiso calc U . R 1 . .
C C13 0.16856(17) 0.45241(12) 0.38187(10) 0.0237(4) Uani d . . . 1 . .
H H3 0.100197 0.477371 0.412565 0.028 Uiso calc U . R 1 . .
H H35 0.141637 0.391468 0.365666 0.028 Uiso calc U . R 1 . .
C C14 0.29911(16) 0.55897(11) 0.33923(9) 0.0163(3) Uani d . . . 1 . .
C C15 0.35037(16) 0.63272(11) 0.30511(9) 0.0171(3) Uani d . . . 1 . .
H H34 0.310596 0.657737 0.264501 0.02 Uiso calc U . R 1 . .
C C16 0.46451(15) 0.66962(10) 0.33301(8) 0.0144(3) Uani d . . . 1 . .
C C17 0.52452(15) 0.63093(10) 0.39168(8) 0.0127(3) Uani d . . . 1 . .
C C18 0.64528(14) 0.67287(10) 0.42384(8) 0.0121(3) Uani d . . . 1 . .
H H27 0.685885 0.712079 0.387084 0.014 Uiso calc U . R 1 . .
C C19 0.74221(14) 0.59981(10) 0.44343(9) 0.0138(3) Uani d . . . 1 . .
C C20 0.79438(15) 0.54386(11) 0.38428(9) 0.0164(3) Uani d . . . 1 . .
C C21 0.8380(2) 0.54289(14) 0.26287(10) 0.0280(4) Uani d . . . 1 . .
H H5 0.932033 0.54047 0.266643 0.042 Uiso calc U . R 1 . .
H H4 0.813926 0.57559 0.21995 0.042 Uiso calc U . R 1 . .
H H6 0.803516 0.481057 0.260965 0.042 Uiso calc U . R 1 . .
C C22 1.16428(17) 0.33676(11) 0.56148(9) 0.0195(3) Uani d . . . 1 . .
H H9 1.25157 0.355786 0.563548 0.023 Uiso calc U . R 1 . .
C C23 1.06691(16) 0.40050(11) 0.55348(9) 0.0171(3) Uani d . . . 1 . .
H H8 1.087521 0.463079 0.549456 0.021 Uiso calc U . R 1 . .
C C24 0.38295(16) 0.61551(12) 0.67762(10) 0.0193(3) Uani d . . . 1 . .
H H18 0.358306 0.664611 0.644736 0.023 Uiso calc U . R 1 . .
H H19 0.336435 0.624714 0.72252 0.023 Uiso calc U . R 1 . .
C C25 0.3496(2) 0.52400(13) 0.64659(10) 0.0275(4) Uani d . . . 1 . .
H H15 0.399741 0.514309 0.60358 0.041 Uiso calc U . R 1 . .
H H16 0.257528 0.522154 0.635367 0.041 Uiso calc U . R 1 . .
H H17 0.369794 0.476242 0.680715 0.041 Uiso calc U . R 1 . .
C C26 0.60667(14) 0.73491(10) 0.48598(8) 0.0118(3) Uani d . . . 1 . .
H H26 0.517852 0.758293 0.476902 0.014 Uiso calc U . R 1 . .
C C28 0.47126(15) 0.55338(10) 0.42416(8) 0.0140(3) Uani d . . . 1 . .
H H28 0.512284 0.525018 0.463039 0.017 Uiso calc U . R 1 . .
C C29 0.35787(16) 0.52068(10) 0.39727(9) 0.0153(3) Uani d . . . 1 . .
C C30 0.52271(16) 0.75141(11) 0.29689(8) 0.0174(3) Uani d . . . 1 . .
H H29 0.611001 0.736021 0.279652 0.021 Uiso calc U . R 1 . .
C C31 0.50212(19) 0.90719(12) 0.30234(10) 0.0242(4) Uani d . . . 1 . .
H H33 0.574083 0.951112 0.304658 0.029 Uiso calc U . R 1 . .
H H32 0.422433 0.937248 0.318854 0.029 Uiso calc U . R 1 . .
C C32 0.4856(2) 0.87102(12) 0.22824(10) 0.0255(4) Uani d . . . 1 . .
H H30 0.418885 0.905425 0.202293 0.031 Uiso calc U . R 1 . .
H H31 0.567481 0.87359 0.201713 0.031 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.4036(19) ?
O1 C2 . 1.437(2) ?
O2 C8 . 1.3704(19) ?
O2 C7 . 1.3993(18) ?
N2 O9 . 1.2243(18) ?
N2 O8 . 1.2256(18) ?
N2 C26 . 1.5092(19) ?
O3 C14 . 1.374(2) ?
O3 C13 . 1.438(2) ?
O4 C20 . 1.203(2) ?
O5 C20 . 1.340(2) ?
O5 C21 . 1.446(2) ?
O6 C8 . 1.200(2) ?
O7 C3 . 1.4205(19) ?
O7 C24 . 1.432(2) ?
O10 C29 . 1.3777(19) ?
O10 C13 . 1.436(2) ?
O11 C30 . 1.438(2) ?
O11 C31 . 1.438(2) ?
O12 C30 . 1.403(2) ?
O12 C32 . 1.430(2) ?
C1 C2 . 1.504(3) ?
C1 H22 . 0.98 ?
C1 H21 . 0.98 ?
C1 H1 . 0.98 ?
C2 H23 . 0.99 ?
C2 H20 . 0.99 ?
C3 C4 . 1.525(2) ?
C3 H14 . 1.0 ?
C4 C5 . 1.535(2) ?
C4 H24 . 0.99 ?
C4 H25 . 0.99 ?
C5 C6 . 1.531(2) ?
C5 C26 . 1.534(2) ?
C5 H13 . 1.0 ?
C6 C7 . 1.489(2) ?
C6 H12 . 0.99 ?
C6 H11 . 0.99 ?
C7 C19 . 1.324(2) ?
C8 C9 . 1.486(2) ?
C9 C23 . 1.395(2) ?
C9 C10 . 1.399(2) ?
C10 C11 . 1.385(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.386(3) ?
C11 H7 . 0.95 ?
C12 C22 . 1.393(2) ?
C12 H2 . 0.95 ?
C13 H3 . 0.99 ?
C13 H35 . 0.99 ?
C14 C15 . 1.373(2) ?
C14 C29 . 1.381(2) ?
C15 C16 . 1.408(2) ?
C15 H34 . 0.95 ?
C16 C17 . 1.399(2) ?
C16 C30 . 1.513(2) ?
C17 C28 . 1.412(2) ?
C17 C18 . 1.526(2) ?
C18 C19 . 1.521(2) ?
C18 C26 . 1.547(2) ?
C18 H27 . 1.0 ?
C19 C20 . 1.496(2) ?
C21 H5 . 0.98 ?
C21 H4 . 0.98 ?
C21 H6 . 0.98 ?
C22 C23 . 1.389(2) ?
C22 H9 . 0.95 ?
C23 H8 . 0.95 ?
C24 C25 . 1.513(2) ?
C24 H18 . 0.99 ?
C24 H19 . 0.99 ?
C25 H15 . 0.98 ?
C25 H16 . 0.98 ?
C25 H17 . 0.98 ?
C26 H26 . 1.0 ?
C28 C29 . 1.372(2) ?
C28 H28 . 0.95 ?
C30 H29 . 1.0 ?
C31 C32 . 1.516(3) ?
C31 H33 . 0.99 ?
C31 H32 . 0.99 ?
C32 H30 . 0.99 ?
C32 H31 . 0.99 ?

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_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C2 . . 111.56(12) ?
C8 O2 C7 . . 115.11(12) ?
O9 N2 O8 . . 123.97(13) ?
O9 N2 C26 . . 117.69(13) ?
O8 N2 C26 . . 118.31(12) ?
C14 O3 C13 . . 104.76(13) ?
C20 O5 C21 . . 115.06(14) ?
C3 O7 C24 . . 115.53(12) ?
C29 O10 C13 . . 104.73(12) ?
C30 O11 C31 . . 106.75(12) ?
C30 O12 C32 . . 103.66(13) ?
C2 C1 H22 . . 109.5 ?
C2 C1 H21 . . 109.5 ?
H22 C1 H21 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H22 C1 H1 . . 109.5 ?
H21 C1 H1 . . 109.5 ?
O1 C2 C1 . . 108.88(15) ?
O1 C2 H23 . . 109.9 ?
C1 C2 H23 . . 109.9 ?
O1 C2 H20 . . 109.9 ?
C1 C2 H20 . . 109.9 ?
H23 C2 H20 . . 108.3 ?
O1 C3 O7 . . 112.26(13) ?
O1 C3 C4 . . 108.34(12) ?
O7 C3 C4 . . 113.25(13) ?
O1 C3 H14 . . 107.6 ?
O7 C3 H14 . . 107.6 ?
C4 C3 H14 . . 107.6 ?
C3 C4 C5 . . 111.70(13) ?
C3 C4 H24 . . 109.3 ?
C5 C4 H24 . . 109.3 ?
C3 C4 H25 . . 109.3 ?
C5 C4 H25 . . 109.3 ?
H24 C4 H25 . . 107.9 ?
C6 C5 C26 . . 111.73(12) ?
C6 C5 C4 . . 112.17(13) ?
C26 C5 C4 . . 112.84(12) ?
C6 C5 H13 . . 106.5 ?
C26 C5 H13 . . 106.5 ?
C4 C5 H13 . . 106.5 ?
C7 C6 C5 . . 112.59(13) ?
C7 C6 H12 . . 109.1 ?
C5 C6 H12 . . 109.1 ?
C7 C6 H11 . . 109.1 ?
C5 C6 H11 . . 109.1 ?
H12 C6 H11 . . 107.8 ?
C19 C7 O2 . . 120.95(14) ?
C19 C7 C6 . . 125.45(14) ?
O2 C7 C6 . . 113.51(13) ?
O6 C8 O2 . . 122.46(15) ?
O6 C8 C9 . . 126.06(15) ?
O2 C8 C9 . . 111.48(13) ?
C23 C9 C10 . . 120.19(15) ?
C23 C9 C8 . . 122.11(14) ?
C10 C9 C8 . . 117.68(15) ?
C11 C10 C9 . . 119.33(16) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C10 C11 C12 . . 120.74(15) ?
C10 C11 H7 . . 119.6 ?
C12 C11 H7 . . 119.6 ?
C11 C12 C22 . . 119.90(15) ?
C11 C12 H2 . . 120.0 ?
C22 C12 H2 . . 120.0 ?
O10 C13 O3 . . 107.22(13) ?
O10 C13 H3 . . 110.3 ?
O3 C13 H3 . . 110.3 ?
O10 C13 H35 . . 110.3 ?
O3 C13 H35 . . 110.3 ?
H3 C13 H35 . . 108.5 ?
C15 C14 O3 . . 128.16(16) ?
C15 C14 C29 . . 121.95(15) ?
O3 C14 C29 . . 109.87(14) ?
C14 C15 C16 . . 117.03(16) ?
C14 C15 H34 . . 121.5 ?
C16 C15 H34 . . 121.5 ?
C17 C16 C15 . . 121.19(15) ?
C17 C16 C30 . . 120.55(14) ?
C15 C16 C30 . . 118.25(15) ?
C16 C17 C28 . . 120.25(14) ?
C16 C17 C18 . . 121.36(14) ?
C28 C17 C18 . . 118.35(14) ?
C19 C18 C17 . . 110.83(12) ?
C19 C18 C26 . . 113.79(13) ?
C17 C18 C26 . . 109.40(12) ?
C19 C18 H27 . . 107.5 ?
C17 C18 H27 . . 107.5 ?
C26 C18 H27 . . 107.5 ?
C7 C19 C20 . . 121.25(14) ?
C7 C19 C18 . . 122.24(14) ?
C20 C19 C18 . . 116.50(14) ?
O4 C20 O5 . . 123.64(15) ?
O4 C20 C19 . . 126.02(16) ?
O5 C20 C19 . . 110.34(14) ?
O5 C21 H5 . . 109.5 ?
O5 C21 H4 . . 109.5 ?
H5 C21 H4 . . 109.5 ?
O5 C21 H6 . . 109.5 ?
H5 C21 H6 . . 109.5 ?
H4 C21 H6 . . 109.5 ?
C23 C22 C12 . . 120.01(16) ?
C23 C22 H9 . . 120.0 ?
C12 C22 H9 . . 120.0 ?
C22 C23 C9 . . 119.81(15) ?
C22 C23 H8 . . 120.1 ?
C9 C23 H8 . . 120.1 ?
O7 C24 C25 . . 107.22(15) ?
O7 C24 H18 . . 110.3 ?
C25 C24 H18 . . 110.3 ?
O7 C24 H19 . . 110.3 ?
C25 C24 H19 . . 110.3 ?
H18 C24 H19 . . 108.5 ?
C24 C25 H15 . . 109.5 ?
C24 C25 H16 . . 109.5 ?
H15 C25 H16 . . 109.5 ?
C24 C25 H17 . . 109.5 ?
H15 C25 H17 . . 109.5 ?
H16 C25 H17 . . 109.5 ?
N2 C26 C5 . . 108.86(12) ?
N2 C26 C18 . . 109.18(12) ?
C5 C26 C18 . . 114.21(12) ?
N2 C26 H26 . . 108.1 ?
C5 C26 H26 . . 108.1 ?
C18 C26 H26 . . 108.1 ?
C29 C28 C17 . . 117.27(15) ?
C29 C28 H28 . . 121.4 ?
C17 C28 H28 . . 121.4 ?
C28 C29 O10 . . 128.01(15) ?
C28 C29 C14 . . 122.24(15) ?
O10 C29 C14 . . 109.71(14) ?
O12 C30 O11 . . 105.98(13) ?
O12 C30 C16 . . 110.88(14) ?
O11 C30 C16 . . 111.31(13) ?
O12 C30 H29 . . 109.5 ?
O11 C30 H29 . . 109.5 ?
C16 C30 H29 . . 109.5 ?
O11 C31 C32 . . 104.19(14) ?
O11 C31 H33 . . 110.9 ?
C32 C31 H33 . . 110.9 ?
O11 C31 H32 . . 110.9 ?
C32 C31 H32 . . 110.9 ?
H33 C31 H32 . . 108.9 ?
O12 C32 C31 . . 102.63(13) ?
O12 C32 H30 . . 111.2 ?
C31 C32 H30 . . 111.2 ?
O12 C32 H31 . . 111.2 ?
C31 C32 H31 . . 111.2 ?
H30 C32 H31 . . 109.2 ?

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
C3 O1 C2 C1 . . . . -166.36(14) ?
C2 O1 C3 O7 . . . . 70.40(16) ?
C2 O1 C3 C4 . . . . -163.79(13) ?
C24 O7 C3 O1 . . . . 58.18(17) ?
C24 O7 C3 C4 . . . . -64.90(18) ?
O1 C3 C4 C5 . . . . -170.91(12) ?
O7 C3 C4 C5 . . . . -45.69(18) ?
C3 C4 C5 C6 . . . . -50.01(17) ?
C3 C4 C5 C26 . . . . -177.27(12) ?
C26 C5 C6 C7 . . . . -43.93(17) ?
C4 C5 C6 C7 . . . . -171.79(12) ?
C8 O2 C7 C19 . . . . -92.29(18) ?
C8 O2 C7 C6 . . . . 91.14(16) ?
C5 C6 C7 C19 . . . . 19.3(2) ?
C5 C6 C7 O2 . . . . -164.35(12) ?
C7 O2 C8 O6 . . . . -4.7(2) ?
C7 O2 C8 C9 . . . . 175.31(13) ?
O6 C8 C9 C23 . . . . -172.01(18) ?
O2 C8 C9 C23 . . . . 8.0(2) ?
O6 C8 C9 C10 . . . . 9.6(3) ?
O2 C8 C9 C10 . . . . -170.41(15) ?
C23 C9 C10 C11 . . . . -1.2(3) ?
C8 C9 C10 C11 . . . . 177.19(15) ?
C9 C10 C11 C12 . . . . 1.7(3) ?
C10 C11 C12 C22 . . . . -0.9(3) ?
C29 O10 C13 O3 . . . . 18.75(17) ?
C14 O3 C13 O10 . . . . -18.64(17) ?
C13 O3 C14 C15 . . . . -169.95(17) ?
C13 O3 C14 C29 . . . . 11.49(18) ?
O3 C14 C15 C16 . . . . 179.95(15) ?
C29 C14 C15 C16 . . . . -1.6(2) ?
C14 C15 C16 C17 . . . . 1.8(2) ?
C14 C15 C16 C30 . . . . -179.51(14) ?
C15 C16 C17 C28 . . . . 0.1(2) ?
C30 C16 C17 C28 . . . . -178.56(14) ?
C15 C16 C17 C18 . . . . -177.56(14) ?
C30 C16 C17 C18 . . . . 3.8(2) ?
C16 C17 C18 C19 . . . . -138.08(15) ?
C28 C17 C18 C19 . . . . 44.20(18) ?
C16 C17 C18 C26 . . . . 95.65(16) ?
C28 C17 C18 C26 . . . . -82.07(16) ?
O2 C7 C19 C20 . . . . 3.8(2) ?
C6 C7 C19 C20 . . . . 179.98(14) ?
O2 C7 C19 C18 . . . . -175.79(13) ?
C6 C7 C19 C18 . . . . 0.3(2) ?
C17 C18 C19 C7 . . . . -117.77(16) ?
C26 C18 C19 C7 . . . . 6.0(2) ?
C17 C18 C19 C20 . . . . 62.58(17) ?
C26 C18 C19 C20 . . . . -173.63(13) ?
C21 O5 C20 O4 . . . . -2.4(2) ?
C21 O5 C20 C19 . . . . 177.79(14) ?
C7 C19 C20 O4 . . . . 24.7(3) ?
C18 C19 C20 O4 . . . . -155.68(17) ?
C7 C19 C20 O5 . . . . -155.54(15) ?
C18 C19 C20 O5 . . . . 24.12(19) ?
C11 C12 C22 C23 . . . . -0.4(3) ?
C12 C22 C23 C9 . . . . 0.8(3) ?
C10 C9 C23 C22 . . . . 0.0(3) ?
C8 C9 C23 C22 . . . . -178.35(16) ?
C3 O7 C24 C25 . . . . 154.43(14) ?
O9 N2 C26 C5 . . . . -96.49(15) ?
O8 N2 C26 C5 . . . . 81.72(16) ?
O9 N2 C26 C18 . . . . 138.22(14) ?
O8 N2 C26 C18 . . . . -43.56(18) ?
C6 C5 C26 N2 . . . . -70.75(15) ?
C4 C5 C26 N2 . . . . 56.74(16) ?
C6 C5 C26 C18 . . . . 51.53(17) ?
C4 C5 C26 C18 . . . . 179.03(12) ?
C19 C18 C26 N2 . . . . 89.98(15) ?
C17 C18 C26 N2 . . . . -145.46(12) ?
C19 C18 C26 C5 . . . . -32.13(18) ?
C17 C18 C26 C5 . . . . 92.43(15) ?
C16 C17 C28 C29 . . . . -2.2(2) ?
C18 C17 C28 C29 . . . . 175.59(13) ?
C17 C28 C29 O10 . . . . 179.98(14) ?
C17 C28 C29 C14 . . . . 2.4(2) ?
C13 O10 C29 C28 . . . . 170.31(17) ?
C13 O10 C29 C14 . . . . -11.83(17) ?
C15 C14 C29 C28 . . . . -0.4(3) ?
O3 C14 C29 C28 . . . . 178.22(14) ?
C15 C14 C29 O10 . . . . -178.45(14) ?
O3 C14 C29 O10 . . . . 0.21(18) ?
C32 O12 C30 O11 . . . . 39.32(17) ?
C32 O12 C30 C16 . . . . 160.25(14) ?
C31 O11 C30 O12 . . . . -22.26(17) ?
C31 O11 C30 C16 . . . . -142.90(14) ?
C17 C16 C30 O12 . . . . -179.33(14) ?
C15 C16 C30 O12 . . . . 1.9(2) ?
C17 C16 C30 O11 . . . . -61.61(19) ?
C15 C16 C30 O11 . . . . 119.67(16) ?
C30 O11 C31 C32 . . . . -2.69(18) ?
C30 O12 C32 C31 . . . . -39.84(18) ?
O11 C31 C32 O12 . . . . 25.89(18) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H24 O9 . 0.99 2.58 3.139(2) 115.8 ?
C5 H13 O8 2_466 1.00 2.60 3.1487(19) 114.6 ?
C6 H11 O7 . 0.99 2.60 3.176(2) 117.5 ?
C13 H3 O9 2_466 0.99 2.61 3.228(2) 120.4 ?
C18 H27 O11 . 1.00 2.49 2.9965(19) 110.6 ?
C24 H18 O8 2_466 0.99 2.49 3.335(2) 143.6 ?
C26 H26 O8 2_466 1.00 2.44 3.1647(18) 128.8 ?



