# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_zyh_yby5123
_audit_block_doi                 10.5517/ccdc.csd.cc27ywnr
_database_code_depnum_ccdc_archive 'CCDC 2084305'
loop_
_audit_author_name
_audit_author_address
'Beiye Yang'
;Huazhong University of science and technology
China
;
_audit_update_record             
;
2021-05-18 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H40 O6'
_chemical_formula_sum            'C33 H40 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         532.65
_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                   9.6600(2)
_cell_length_b                   15.5226(3)
_cell_length_c                   19.4283(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2913.24(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      3.6447
_cell_measurement_theta_max      72.1645
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144

_exptl_absorpt_coefficient_mu    0.661
_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  0.78
_exptl_absorpt_correction_T_max  0.94

_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            65154
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         72.27
_diffrn_reflns_theta_full        72.27
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             5730
_reflns_number_gt                5588
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0745
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_number_reflns         5730
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+0.5266P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2397 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(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'

_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 0.44637(12) 0.66960(7) 0.31274(6) 0.0208(3) Uani d . . . 1 . .
O O2 0.13304(12) 0.46843(8) 0.40942(8) 0.0307(3) Uani d . . . 1 . .
O O3 0.35145(14) 0.33555(8) 0.49721(6) 0.0281(3) Uani d . . . 1 . .
O O4 0.59979(11) 0.40106(7) 0.39739(6) 0.0151(2) Uani d . . . 1 . .
O O5 0.88712(12) 0.55635(7) 0.40577(6) 0.0190(2) Uani d . . . 1 . .
H H39 0.951(2) 0.5239(12) 0.4130(11) 0.028 Uiso calc U . R 1 . .
O O6 0.63344(13) 0.33176(8) 0.26152(7) 0.0256(3) Uani d . . . 1 . .
H H40 0.6410(7) 0.2866(17) 0.2373(13) 0.038 Uiso calc U . R 1 . .
C C1 0.4308(2) 0.78257(11) 0.45745(10) 0.0269(4) Uani d . . . 1 . .
H H10 0.378129 0.789881 0.414728 0.04 Uiso calc U . R 1 . .
H H9 0.529104 0.775196 0.446545 0.04 Uiso calc U . R 1 . .
H H1 0.418813 0.833631 0.48652 0.04 Uiso calc U . R 1 . .
C C2 0.37906(18) 0.70444(11) 0.49509(9) 0.0223(3) Uani d . . . 1 . .
C C3 0.28619(18) 0.64846(12) 0.47170(9) 0.0228(4) Uani d . . . 1 . .
H H14 0.262592 0.602784 0.502055 0.027 Uiso calc U . R 1 . .
C C4 0.21395(16) 0.64841(10) 0.40330(9) 0.0205(3) Uani d . . . 1 . .
H H16 0.226837 0.705126 0.380887 0.025 Uiso calc U . R 1 . .
H H15 0.113494 0.639602 0.41051 0.025 Uiso calc U . R 1 . .
C C5 0.27039(16) 0.57670(10) 0.35542(9) 0.0178(3) Uani d . . . 1 . .
C C6 0.25056(17) 0.48953(10) 0.39075(9) 0.0195(3) Uani d . . . 1 . .
C C7 0.36504(16) 0.43266(10) 0.40296(8) 0.0161(3) Uani d . . . 1 . .
C C8 0.32960(16) 0.34767(11) 0.43646(9) 0.0187(3) Uani d . . . 1 . .
C C9 0.26126(16) 0.28238(10) 0.39183(9) 0.0197(3) Uani d . . . 1 . .
C C10 0.16379(18) 0.22609(11) 0.42035(10) 0.0246(4) Uani d . . . 1 . .
H H28 0.143011 0.228795 0.468091 0.03 Uiso calc U . R 1 . .
C C11 0.0977(2) 0.16641(12) 0.37879(11) 0.0301(4) Uani d . . . 1 . .
H H29 0.030165 0.128769 0.397769 0.036 Uiso calc U . R 1 . .
C C12 0.1303(2) 0.16179(12) 0.30951(12) 0.0332(4) Uani d . . . 1 . .
H H2 0.085161 0.120592 0.28116 0.04 Uiso calc U . R 1 . .
C C13 0.8145(2) 0.39238(14) 0.18963(11) 0.0373(5) Uani d . . . 1 . .
H H3 0.83433 0.3371 0.167349 0.056 Uiso calc U . R 1 . .
H H4 0.899032 0.427242 0.191078 0.056 Uiso calc U . R 1 . .
H H38 0.743109 0.423021 0.163453 0.056 Uiso calc U . R 1 . .
C C14 0.76331(18) 0.37652(11) 0.26261(9) 0.0235(4) Uani d . . . 1 . .
C C15 0.8702(2) 0.33164(12) 0.30877(11) 0.0305(4) Uani d . . . 1 . .
H H36 0.965031 0.350048 0.296193 0.037 Uiso calc U . R 1 . .
H H37 0.863822 0.26834 0.303441 0.037 Uiso calc U . R 1 . .
C C16 0.83714(17) 0.35796(11) 0.38391(10) 0.0219(4) Uani d . . . 1 . .
H H35 0.792996 0.309695 0.408975 0.026 Uiso calc U . R 1 . .
H H34 0.922682 0.374809 0.408536 0.026 Uiso calc U . R 1 . .
C C17 0.73777(16) 0.43454(10) 0.37823(8) 0.0159(3) Uani d . . . 1 . .
C C18 0.76034(16) 0.51517(10) 0.42346(8) 0.0151(3) Uani d . . . 1 . .
C C19 0.64490(15) 0.58030(9) 0.40318(8) 0.0147(3) Uani d . . . 1 . .
H H5 0.59656 0.600244 0.445194 0.018 Uiso calc U . R 1 . .
H H30 0.687305 0.631098 0.38072 0.018 Uiso calc U . R 1 . .
C C20 0.53861(16) 0.53839(10) 0.35339(8) 0.0137(3) Uani d . . . 1 . .
C C21 0.61082(18) 0.51368(10) 0.28456(8) 0.0179(3) Uani d . . . 1 . .
H H8 0.546936 0.479809 0.255311 0.021 Uiso calc U . R 1 . .
H H6 0.638024 0.566276 0.259118 0.021 Uiso calc U . R 1 . .
C C22 0.73848(17) 0.46038(10) 0.30213(8) 0.0174(3) Uani d . . . 1 . .
H H7 0.821203 0.497945 0.294604 0.021 Uiso calc U . R 1 . .
C C23 0.42048(16) 0.60006(10) 0.33864(8) 0.0156(3) Uani d . . . 1 . .
C C24 0.4449(2) 0.69184(14) 0.56458(10) 0.0364(5) Uani d . . . 1 . .
H H13 0.408445 0.639209 0.585757 0.055 Uiso calc U . R 1 . .
H H12 0.42358 0.74135 0.594036 0.055 Uiso calc U . R 1 . .
H H11 0.545397 0.686753 0.5592 0.055 Uiso calc U . R 1 . .
C C25 0.18769(19) 0.57619(12) 0.28633(10) 0.0258(4) Uani d . . . 1 . .
H H24 0.089251 0.563399 0.296155 0.031 Uiso calc U . R 1 . .
H H25 0.192399 0.634202 0.265298 0.031 Uiso calc U . R 1 . .
C C26 0.2420(2) 0.51121(14) 0.23601(11) 0.0376(5) Uani d . . . 1 . .
H H23 0.222744 0.45245 0.24579 0.045 Uiso calc U . R 1 . .
C C27 0.3149(3) 0.52730(18) 0.17855(12) 0.0499(7) Uani d . . . 1 . .
C C28 0.3703(4) 0.4527(3) 0.13695(16) 0.0856(13) Uani d . . . 1 . .
H H19 0.335567 0.398488 0.156142 0.128 Uiso calc U . R 1 . .
H H18 0.47173 0.452973 0.138638 0.128 Uiso calc U . R 1 . .
H H17 0.33969 0.458283 0.089071 0.128 Uiso calc U . R 1 . .
C C29 0.3529(3) 0.6143(2) 0.15176(12) 0.0580(7) Uani d . . . 1 . .
H H22 0.31406 0.658724 0.181952 0.087 Uiso calc U . R 1 . .
H H20 0.315772 0.621401 0.105173 0.087 Uiso calc U . R 1 . .
H H21 0.453969 0.619908 0.150583 0.087 Uiso calc U . R 1 . .
C C30 0.29303(19) 0.27783(11) 0.32208(10) 0.0257(4) Uani d . . . 1 . .
H H26 0.358714 0.316354 0.302658 0.031 Uiso calc U . R 1 . .
C C31 0.2282(2) 0.21671(13) 0.28095(11) 0.0321(4) Uani d . . . 1 . .
H H27 0.250858 0.212476 0.233483 0.039 Uiso calc U . R 1 . .
C C32 0.49573(16) 0.45555(10) 0.38592(8) 0.0137(3) Uani d . . . 1 . .
C C33 0.75655(19) 0.49307(11) 0.49990(9) 0.0231(4) Uani d . . . 1 . .
H H33 0.830256 0.451739 0.510441 0.035 Uiso calc U . R 1 . .
H H31 0.666589 0.467664 0.511375 0.035 Uiso calc U . R 1 . .
H H32 0.770375 0.545596 0.527031 0.035 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 C23 . 1.217(2) ?
O2 C6 . 1.236(2) ?
O3 C8 . 1.214(2) ?
O4 C32 . 1.3325(18) ?
O4 C17 . 1.4783(18) ?
O5 C18 . 1.4235(19) ?
O5 H39 . 0.81(3) ?
O6 C14 . 1.434(2) ?
O6 H40 . 0.85(3) ?
C1 C2 . 1.502(3) ?
C1 H10 . 0.98 ?
C1 H9 . 0.98 ?
C1 H1 . 0.98 ?
C2 C3 . 1.329(2) ?
C2 C24 . 1.505(3) ?
C3 C4 . 1.501(2) ?
C3 H14 . 0.95 ?
C4 C5 . 1.550(2) ?
C4 H16 . 0.99 ?
C4 H15 . 0.99 ?
C5 C6 . 1.529(2) ?
C5 C23 . 1.530(2) ?
C5 C25 . 1.562(2) ?
C6 C7 . 1.435(2) ?
C7 C32 . 1.353(2) ?
C7 C8 . 1.510(2) ?
C8 C9 . 1.488(2) ?
C9 C30 . 1.391(3) ?
C9 C10 . 1.399(2) ?
C10 C11 . 1.385(3) ?
C10 H28 . 0.95 ?
C11 C12 . 1.384(3) ?
C11 H29 . 0.95 ?
C12 C31 . 1.389(3) ?
C12 H2 . 0.95 ?
C13 C14 . 1.522(3) ?
C13 H3 . 0.98 ?
C13 H4 . 0.98 ?
C13 H38 . 0.98 ?
C14 C22 . 1.530(2) ?
C14 C15 . 1.535(3) ?
C15 C16 . 1.549(3) ?
C15 H36 . 0.99 ?
C15 H37 . 0.99 ?
C16 C17 . 1.532(2) ?
C16 H35 . 0.99 ?
C16 H34 . 0.99 ?
C17 C22 . 1.532(2) ?
C17 C18 . 1.545(2) ?
C18 C33 . 1.525(2) ?
C18 C19 . 1.556(2) ?
C19 C20 . 1.553(2) ?
C19 H5 . 0.99 ?
C19 H30 . 0.99 ?
C20 C32 . 1.491(2) ?
C20 C23 . 1.517(2) ?
C20 C21 . 1.556(2) ?
C21 C22 . 1.524(2) ?
C21 H8 . 0.99 ?
C21 H6 . 0.99 ?
C22 H7 . 1.0 ?
C24 H13 . 0.98 ?
C24 H12 . 0.98 ?
C24 H11 . 0.98 ?
C25 C26 . 1.499(3) ?
C25 H24 . 0.99 ?
C25 H25 . 0.99 ?
C26 C27 . 1.344(4) ?
C26 H23 . 0.95 ?
C27 C29 . 1.493(4) ?
C27 C28 . 1.510(3) ?
C28 H19 . 0.98 ?
C28 H18 . 0.98 ?
C28 H17 . 0.98 ?
C29 H22 . 0.98 ?
C29 H20 . 0.98 ?
C29 H21 . 0.98 ?
C30 C31 . 1.389(3) ?
C30 H26 . 0.95 ?
C31 H27 . 0.95 ?
C33 H33 . 0.98 ?
C33 H31 . 0.98 ?
C33 H32 . 0.98 ?

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
C32 O4 C17 . . 114.51(11) ?
C18 O5 H39 . . 109.5 ?
C14 O6 H40 . . 109.5 ?
C2 C1 H10 . . 109.5 ?
C2 C1 H9 . . 109.5 ?
H10 C1 H9 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H10 C1 H1 . . 109.5 ?
H9 C1 H1 . . 109.5 ?
C3 C2 C1 . . 125.88(17) ?
C3 C2 C24 . . 120.46(17) ?
C1 C2 C24 . . 113.66(16) ?
C2 C3 C4 . . 128.09(17) ?
C2 C3 H14 . . 116.0 ?
C4 C3 H14 . . 116.0 ?
C3 C4 C5 . . 111.61(13) ?
C3 C4 H16 . . 109.3 ?
C5 C4 H16 . . 109.3 ?
C3 C4 H15 . . 109.3 ?
C5 C4 H15 . . 109.3 ?
H16 C4 H15 . . 108.0 ?
C6 C5 C23 . . 115.09(13) ?
C6 C5 C4 . . 108.79(14) ?
C23 C5 C4 . . 106.92(13) ?
C6 C5 C25 . . 108.49(13) ?
C23 C5 C25 . . 107.63(14) ?
C4 C5 C25 . . 109.85(13) ?
O2 C6 C7 . . 119.76(15) ?
O2 C6 C5 . . 118.77(14) ?
C7 C6 C5 . . 121.47(14) ?
C32 C7 C6 . . 121.15(14) ?
C32 C7 C8 . . 123.12(14) ?
C6 C7 C8 . . 115.72(14) ?
O3 C8 C9 . . 122.56(15) ?
O3 C8 C7 . . 121.00(15) ?
C9 C8 C7 . . 116.38(14) ?
C30 C9 C10 . . 120.17(16) ?
C30 C9 C8 . . 120.28(15) ?
C10 C9 C8 . . 119.54(15) ?
C11 C10 C9 . . 119.82(18) ?
C11 C10 H28 . . 120.1 ?
C9 C10 H28 . . 120.1 ?
C12 C11 C10 . . 119.77(18) ?
C12 C11 H29 . . 120.1 ?
C10 C11 H29 . . 120.1 ?
C11 C12 C31 . . 120.78(18) ?
C11 C12 H2 . . 119.6 ?
C31 C12 H2 . . 119.6 ?
C14 C13 H3 . . 109.5 ?
C14 C13 H4 . . 109.5 ?
H3 C13 H4 . . 109.5 ?
C14 C13 H38 . . 109.5 ?
H3 C13 H38 . . 109.5 ?
H4 C13 H38 . . 109.5 ?
O6 C14 C13 . . 110.42(15) ?
O6 C14 C22 . . 106.40(13) ?
C13 C14 C22 . . 112.39(15) ?
O6 C14 C15 . . 112.17(15) ?
C13 C14 C15 . . 113.53(16) ?
C22 C14 C15 . . 101.44(14) ?
C14 C15 C16 . . 106.99(14) ?
C14 C15 H36 . . 110.3 ?
C16 C15 H36 . . 110.3 ?
C14 C15 H37 . . 110.3 ?
C16 C15 H37 . . 110.3 ?
H36 C15 H37 . . 108.6 ?
C17 C16 C15 . . 105.42(14) ?
C17 C16 H35 . . 110.7 ?
C15 C16 H35 . . 110.7 ?
C17 C16 H34 . . 110.7 ?
C15 C16 H34 . . 110.7 ?
H35 C16 H34 . . 108.8 ?
O4 C17 C22 . . 109.82(12) ?
O4 C17 C16 . . 105.90(12) ?
C22 C17 C16 . . 105.66(13) ?
O4 C17 C18 . . 105.60(12) ?
C22 C17 C18 . . 109.65(13) ?
C16 C17 C18 . . 119.96(13) ?
O5 C18 C33 . . 110.91(13) ?
O5 C18 C17 . . 110.36(12) ?
C33 C18 C17 . . 111.61(13) ?
O5 C18 C19 . . 105.29(12) ?
C33 C18 C19 . . 112.06(13) ?
C17 C18 C19 . . 106.34(12) ?
C20 C19 C18 . . 111.06(12) ?
C20 C19 H5 . . 109.4 ?
C18 C19 H5 . . 109.4 ?
C20 C19 H30 . . 109.4 ?
C18 C19 H30 . . 109.4 ?
H5 C19 H30 . . 108.0 ?
C32 C20 C23 . . 114.54(13) ?
C32 C20 C19 . . 106.30(12) ?
C23 C20 C19 . . 110.53(12) ?
C32 C20 C21 . . 106.03(12) ?
C23 C20 C21 . . 109.29(12) ?
C19 C20 C21 . . 110.00(12) ?
C22 C21 C20 . . 107.70(13) ?
C22 C21 H8 . . 110.2 ?
C20 C21 H8 . . 110.2 ?
C22 C21 H6 . . 110.2 ?
C20 C21 H6 . . 110.2 ?
H8 C21 H6 . . 108.5 ?
C21 C22 C14 . . 118.44(14) ?
C21 C22 C17 . . 110.78(13) ?
C14 C22 C17 . . 105.21(13) ?
C21 C22 H7 . . 107.3 ?
C14 C22 H7 . . 107.3 ?
C17 C22 H7 . . 107.3 ?
O1 C23 C20 . . 118.91(14) ?
O1 C23 C5 . . 119.54(14) ?
C20 C23 C5 . . 121.55(13) ?
C2 C24 H13 . . 109.5 ?
C2 C24 H12 . . 109.5 ?
H13 C24 H12 . . 109.5 ?
C2 C24 H11 . . 109.5 ?
H13 C24 H11 . . 109.5 ?
H12 C24 H11 . . 109.5 ?
C26 C25 C5 . . 112.64(15) ?
C26 C25 H24 . . 109.1 ?
C5 C25 H24 . . 109.1 ?
C26 C25 H25 . . 109.1 ?
C5 C25 H25 . . 109.1 ?
H24 C25 H25 . . 107.8 ?
C27 C26 C25 . . 126.9(2) ?
C27 C26 H23 . . 116.6 ?
C25 C26 H23 . . 116.6 ?
C26 C27 C29 . . 125.9(2) ?
C26 C27 C28 . . 119.2(3) ?
C29 C27 C28 . . 114.8(3) ?
C27 C28 H19 . . 109.5 ?
C27 C28 H18 . . 109.5 ?
H19 C28 H18 . . 109.5 ?
C27 C28 H17 . . 109.5 ?
H19 C28 H17 . . 109.5 ?
H18 C28 H17 . . 109.5 ?
C27 C29 H22 . . 109.5 ?
C27 C29 H20 . . 109.5 ?
H22 C29 H20 . . 109.5 ?
C27 C29 H21 . . 109.5 ?
H22 C29 H21 . . 109.5 ?
H20 C29 H21 . . 109.5 ?
C31 C30 C9 . . 119.70(18) ?
C31 C30 H26 . . 120.2 ?
C9 C30 H26 . . 120.2 ?
C12 C31 C30 . . 119.74(19) ?
C12 C31 H27 . . 120.1 ?
C30 C31 H27 . . 120.1 ?
O4 C32 C7 . . 119.76(14) ?
O4 C32 C20 . . 114.12(13) ?
C7 C32 C20 . . 126.11(14) ?
C18 C33 H33 . . 109.5 ?
C18 C33 H31 . . 109.5 ?
H33 C33 H31 . . 109.5 ?
C18 C33 H32 . . 109.5 ?
H33 C33 H32 . . 109.5 ?
H31 C33 H32 . . 109.5 ?

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
C1 C2 C3 C4 . . . . 1.3(3) ?
C24 C2 C3 C4 . . . . -177.55(18) ?
C2 C3 C4 C5 . . . . 106.7(2) ?
C3 C4 C5 C6 . . . . 58.70(17) ?
C3 C4 C5 C23 . . . . -66.18(17) ?
C3 C4 C5 C25 . . . . 177.32(14) ?
C23 C5 C6 O2 . . . . 175.94(16) ?
C4 C5 C6 O2 . . . . 56.0(2) ?
C25 C5 C6 O2 . . . . -63.5(2) ?
C23 C5 C6 C7 . . . . -3.6(2) ?
C4 C5 C6 C7 . . . . -123.50(16) ?
C25 C5 C6 C7 . . . . 117.03(17) ?
O2 C6 C7 C32 . . . . -177.02(16) ?
C5 C6 C7 C32 . . . . 2.5(2) ?
O2 C6 C7 C8 . . . . 2.2(2) ?
C5 C6 C7 C8 . . . . -178.31(15) ?
C32 C7 C8 O3 . . . . 76.7(2) ?
C6 C7 C8 O3 . . . . -102.47(19) ?
C32 C7 C8 C9 . . . . -106.05(18) ?
C6 C7 C8 C9 . . . . 74.76(19) ?
O3 C8 C9 C30 . . . . -149.90(17) ?
C7 C8 C9 C30 . . . . 32.9(2) ?
O3 C8 C9 C10 . . . . 30.7(2) ?
C7 C8 C9 C10 . . . . -146.47(15) ?
C30 C9 C10 C11 . . . . -0.8(3) ?
C8 C9 C10 C11 . . . . 178.63(16) ?
C9 C10 C11 C12 . . . . 1.2(3) ?
C10 C11 C12 C31 . . . . -0.3(3) ?
O6 C14 C15 C16 . . . . -80.31(17) ?
C13 C14 C15 C16 . . . . 153.65(15) ?
C22 C14 C15 C16 . . . . 32.86(17) ?
C14 C15 C16 C17 . . . . -14.26(18) ?
C32 O4 C17 C22 . . . . -57.10(16) ?
C32 O4 C17 C16 . . . . -170.74(13) ?
C32 O4 C17 C18 . . . . 61.04(15) ?
C15 C16 C17 O4 . . . . 106.14(14) ?
C15 C16 C17 C22 . . . . -10.35(17) ?
C15 C16 C17 C18 . . . . -134.72(15) ?
O4 C17 C18 O5 . . . . -176.00(11) ?
C22 C17 C18 O5 . . . . -57.73(16) ?
C16 C17 C18 O5 . . . . 64.71(18) ?
O4 C17 C18 C33 . . . . 60.20(16) ?
C22 C17 C18 C33 . . . . 178.46(13) ?
C16 C17 C18 C33 . . . . -59.09(19) ?
O4 C17 C18 C19 . . . . -62.29(15) ?
C22 C17 C18 C19 . . . . 55.97(15) ?
C16 C17 C18 C19 . . . . 178.42(14) ?
O5 C18 C19 C20 . . . . 124.63(13) ?
C33 C18 C19 C20 . . . . -114.70(15) ?
C17 C18 C19 C20 . . . . 7.50(17) ?
C18 C19 C20 C32 . . . . 50.54(16) ?
C18 C19 C20 C23 . . . . 175.39(12) ?
C18 C19 C20 C21 . . . . -63.83(16) ?
C32 C20 C21 C22 . . . . -62.54(16) ?
C23 C20 C21 C22 . . . . 173.52(13) ?
C19 C20 C21 C22 . . . . 52.00(16) ?
C20 C21 C22 C14 . . . . 132.54(15) ?
C20 C21 C22 C17 . . . . 10.90(17) ?
O6 C14 C22 C21 . . . . -46.3(2) ?
C13 C14 C22 C21 . . . . 74.67(19) ?
C15 C14 C22 C21 . . . . -163.75(14) ?
O6 C14 C22 C17 . . . . 78.12(16) ?
C13 C14 C22 C17 . . . . -160.91(15) ?
C15 C14 C22 C17 . . . . -39.32(16) ?
O4 C17 C22 C21 . . . . 46.74(17) ?
C16 C17 C22 C21 . . . . 160.54(13) ?
C18 C17 C22 C21 . . . . -68.86(16) ?
O4 C17 C22 C14 . . . . -82.38(15) ?
C16 C17 C22 C14 . . . . 31.42(16) ?
C18 C17 C22 C14 . . . . 162.01(12) ?
C32 C20 C23 O1 . . . . 179.27(14) ?
C19 C20 C23 O1 . . . . 59.24(18) ?
C21 C20 C23 O1 . . . . -61.96(18) ?
C32 C20 C23 C5 . . . . -0.8(2) ?
C19 C20 C23 C5 . . . . -120.88(15) ?
C21 C20 C23 C5 . . . . 117.93(15) ?
C6 C5 C23 O1 . . . . -177.38(14) ?
C4 C5 C23 O1 . . . . -56.43(19) ?
C25 C5 C23 O1 . . . . 61.54(19) ?
C6 C5 C23 C20 . . . . 2.7(2) ?
C4 C5 C23 C20 . . . . 123.69(15) ?
C25 C5 C23 C20 . . . . -118.34(15) ?
C6 C5 C25 C26 . . . . -64.2(2) ?
C23 C5 C25 C26 . . . . 60.9(2) ?
C4 C5 C25 C26 . . . . 176.99(17) ?
C5 C25 C26 C27 . . . . -106.8(2) ?
C25 C26 C27 C29 . . . . -2.2(3) ?
C25 C26 C27 C28 . . . . 175.3(2) ?
C10 C9 C30 C31 . . . . -0.5(3) ?
C8 C9 C30 C31 . . . . -179.85(16) ?
C11 C12 C31 C30 . . . . -0.9(3) ?
C9 C30 C31 C12 . . . . 1.3(3) ?
C17 O4 C32 C7 . . . . -178.46(14) ?
C17 O4 C32 C20 . . . . 2.28(17) ?
C6 C7 C32 O4 . . . . -179.46(14) ?
C8 C7 C32 O4 . . . . 1.4(2) ?
C6 C7 C32 C20 . . . . -0.3(2) ?
C8 C7 C32 C20 . . . . -179.44(14) ?
C23 C20 C32 O4 . . . . 178.68(12) ?
C19 C20 C32 O4 . . . . -58.96(16) ?
C21 C20 C32 O4 . . . . 58.09(16) ?
C23 C20 C32 C7 . . . . -0.5(2) ?
C19 C20 C32 C7 . . . . 121.84(16) ?
C21 C20 C32 C7 . . . . -121.11(16) ?

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
O5 H39 O2 1_655 0.81 1.96 2.7407(17) 162.1 ?
O6 H40 O1 3_645 0.85 2.23 3.0019(17) 152.2 ?
C16 H34 O2 1_655 0.99 2.50 3.370(2) 146.7 ?

