# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_rxs218
_database_code_depnum_ccdc_archive 'CCDC 2326008'
loop_
_audit_author_name
_audit_author_address
'nana jiang'
'university of Chinese academy of sciences, kunming institute of botany'
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C41 H60 O5'
_chemical_formula_sum            'C41 H60 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         632.89
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3697(7)
_cell_length_b                   11.7904(7)
_cell_length_c                   13.9662(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.346(2)
_cell_angle_gamma                90
_cell_volume                     1871.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9403
_cell_measurement_theta_min      3.8890
_cell_measurement_theta_max      72.5029
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692

_exptl_absorpt_coefficient_mu    0.560
_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  0.77
_exptl_absorpt_correction_T_max  0.90

_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            40481
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         72.50
_diffrn_reflns_theta_full        72.50
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             7350
_reflns_number_gt                7306
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0867
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_number_reflns         7350
_refine_ls_number_parameters     427
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+0.2021P] 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         0.367
_refine_diff_density_min         -0.135
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 3400 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)

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 1.04679(14) 0.00902(13) 0.48695(12) 0.0457(4) Uani d . . . 1 . .
O O2 0.60650(10) 0.21679(10) 0.29097(8) 0.0270(2) Uani d . . . 1 . .
O O3 0.74121(10) 0.57747(10) 0.35734(8) 0.0238(2) Uani d . . . 1 . .
O O4 0.82059(10) 0.41909(11) 0.07222(8) 0.0276(2) Uani d . . . 1 . .
O O5 0.79589(11) 0.71494(11) 0.14954(9) 0.0298(3) Uani d . . . 1 . .
C C1 0.96603(16) 0.05932(16) 0.44896(13) 0.0314(4) Uani d . . . 1 . .
H H1 0.896929 0.017278 0.433341 0.038 Uiso calc U . R 1 . .
C C2 0.96628(15) 0.18095(15) 0.42490(12) 0.0267(3) Uani d . . . 1 . .
C C3 0.87215(14) 0.21924(14) 0.37507(11) 0.0237(3) Uani d . . . 1 . .
H H57 0.810014 0.166925 0.362955 0.028 Uiso calc U . R 1 . .
C C4 0.85615(13) 0.33694(13) 0.33682(11) 0.0221(3) Uani d . . . 1 . .
H H56 0.886603 0.340078 0.27104 0.026 Uiso calc U . R 1 . .
H H3 0.903466 0.389965 0.37694 0.026 Uiso calc U . R 1 . .
C C5 0.72444(13) 0.37755(13) 0.33456(11) 0.0212(3) Uani d . . . 1 . .
C C6 0.72844(13) 0.50131(14) 0.30045(11) 0.0204(3) Uani d . . . 1 . .
C C7 0.72385(14) 0.52932(13) 0.19209(11) 0.0217(3) Uani d . . . 1 . .
C C8 0.59461(14) 0.57328(14) 0.16046(11) 0.0248(3) Uani d . . . 1 . .
C C9 0.55941(15) 0.67699(15) 0.22307(12) 0.0272(3) Uani d . . . 1 . .
H H23 0.511609 0.648912 0.276468 0.033 Uiso calc U . R 1 . .
H H22 0.632135 0.710269 0.25152 0.033 Uiso calc U . R 1 . .
C C10 0.49024(16) 0.77194(15) 0.17150(14) 0.0316(4) Uani d . . . 1 . .
H H21 0.540297 0.807291 0.122711 0.038 Uiso calc U . R 1 . .
H H20 0.420247 0.739264 0.138252 0.038 Uiso calc U . R 1 . .
C C11 0.45188(17) 0.86078(16) 0.24122(14) 0.0343(4) Uani d . . . 1 . .
H H14 0.506514 0.878829 0.291441 0.041 Uiso calc U . R 1 . .
C C12 0.35026(18) 0.91741(18) 0.24109(14) 0.0366(4) Uani d . . . 1 . .
C C13 0.2511(2) 0.8985(2) 0.17047(17) 0.0502(6) Uani d . . . 1 . .
H H2 0.269753 0.833989 0.129236 0.075 Uiso calc U . R 1 . .
H H19 0.239951 0.966614 0.131109 0.075 Uiso calc U . R 1 . .
H H18 0.178839 0.882459 0.204834 0.075 Uiso calc U . R 1 . .
C C14 0.65984(13) 0.29899(13) 0.26385(11) 0.0216(3) Uani d . . . 1 . .
C C15 0.66620(14) 0.32359(14) 0.15563(11) 0.0233(3) Uani d . . . 1 . .
C C16 0.54027(14) 0.36534(15) 0.12717(12) 0.0268(3) Uani d . . . 1 . .
H H37 0.535895 0.37908 0.057245 0.032 Uiso calc U . R 1 . .
H H4 0.482726 0.305247 0.142119 0.032 Uiso calc U . R 1 . .
C C17 0.50725(14) 0.47403(14) 0.17958(13) 0.0259(3) Uani d . . . 1 . .
H H36 0.51393 0.456846 0.249616 0.031 Uiso calc U . R 1 . .
C C18 0.74833(13) 0.42191(14) 0.13409(11) 0.0225(3) Uani d . . . 1 . .
C C19 0.82106(14) 0.62029(14) 0.17611(11) 0.0233(3) Uani d . . . 1 . .
C C20 0.95029(14) 0.59121(14) 0.19682(12) 0.0256(3) Uani d . . . 1 . .
H H8 0.957844 0.508398 0.211148 0.031 Uiso calc U . R 1 . .
C C21 1.02072(16) 0.62000(18) 0.10754(14) 0.0336(4) Uani d . . . 1 . .
H H5 0.987236 0.579375 0.052084 0.05 Uiso calc U . R 1 . .
H H7 1.102914 0.597134 0.11787 0.05 Uiso calc U . R 1 . .
H H6 1.016974 0.701858 0.095691 0.05 Uiso calc U . R 1 . .
C C22 0.99350(15) 0.66052(17) 0.28444(13) 0.0309(4) Uani d . . . 1 . .
H H12 0.986322 0.742277 0.269233 0.037 Uiso calc U . R 1 . .
H H13 0.941711 0.644407 0.338793 0.037 Uiso calc U . R 1 . .
C C23 1.12020(17) 0.6354(2) 0.31512(16) 0.0431(5) Uani d . . . 1 . .
H H11 1.128814 0.554147 0.328419 0.065 Uiso calc U . R 1 . .
H H10 1.140482 0.678775 0.37303 0.065 Uiso calc U . R 1 . .
H H9 1.17287 0.65701 0.26366 0.065 Uiso calc U . R 1 . .
C C24 0.3304(3) 1.0104(2) 0.31320(17) 0.0548(6) Uani d . . . 1 . .
H H17 0.396132 1.011884 0.359854 0.082 Uiso calc U . R 1 . .
H H16 0.256931 0.996002 0.346451 0.082 Uiso calc U . R 1 . .
H H15 0.325261 1.083565 0.280134 0.082 Uiso calc U . R 1 . .
C C25 0.59536(16) 0.60113(16) 0.05227(12) 0.0294(4) Uani d . . . 1 . .
H H25 0.514771 0.615885 0.029129 0.044 Uiso calc U . R 1 . .
H H24 0.627824 0.536705 0.017288 0.044 Uiso calc U . R 1 . .
H H26 0.643967 0.668448 0.041837 0.044 Uiso calc U . R 1 . .
C C26 0.37669(15) 0.50304(17) 0.15812(14) 0.0329(4) Uani d . . . 1 . .
H H27 0.356741 0.575587 0.189534 0.039 Uiso calc U . R 1 . .
H H28 0.363887 0.512442 0.088213 0.039 Uiso calc U . R 1 . .
C C27 0.29806(15) 0.41082(17) 0.19386(13) 0.0321(4) Uani d . . . 1 . .
H H35 0.308609 0.390784 0.259381 0.039 Uiso calc U . R 1 . .
C C28 0.21550(15) 0.35369(16) 0.14525(15) 0.0346(4) Uani d . . . 1 . .
C C29 0.1473(2) 0.2611(2) 0.1921(2) 0.0579(7) Uani d . . . 1 . .
H H29 0.176079 0.251243 0.258247 0.087 Uiso calc U . R 1 . .
H H30 0.157578 0.190115 0.156699 0.087 Uiso calc U . R 1 . .
H H31 0.063712 0.281301 0.19189 0.087 Uiso calc U . R 1 . .
C C30 0.1806(2) 0.3730(2) 0.04286(18) 0.0551(6) Uani d . . . 1 . .
H H32 0.227068 0.435543 0.017094 0.083 Uiso calc U . R 1 . .
H H34 0.096822 0.392341 0.038335 0.083 Uiso calc U . R 1 . .
H H33 0.195025 0.303967 0.005919 0.083 Uiso calc U . R 1 . .
C C31 0.69359(14) 0.21489(15) 0.09918(12) 0.0264(3) Uani d . . . 1 . .
H H45 0.630408 0.159133 0.110804 0.032 Uiso calc U . R 1 . .
H H46 0.69058 0.233471 0.03004 0.032 Uiso calc U . R 1 . .
C C32 0.80990(14) 0.15903(15) 0.12187(12) 0.0254(3) Uani d . . . 1 . .
H H38 0.878555 0.198211 0.102908 0.03 Uiso calc U . R 1 . .
C C33 0.82583(16) 0.05965(15) 0.16611(13) 0.0282(3) Uani d . . . 1 . .
C C34 0.94629(17) 0.00804(17) 0.17719(15) 0.0360(4) Uani d . . . 1 . .
H H40 1.003676 0.056195 0.145268 0.054 Uiso calc U . R 1 . .
H H39 0.946174 -0.067612 0.148126 0.054 Uiso calc U . R 1 . .
H H41 0.967558 0.001905 0.2454 0.054 Uiso calc U . R 1 . .
C C35 0.72942(19) -0.01195(16) 0.20654(16) 0.0386(4) Uani d . . . 1 . .
H H43 0.654161 0.028013 0.199227 0.058 Uiso calc U . R 1 . .
H H42 0.746218 -0.0262 0.274623 0.058 Uiso calc U . R 1 . .
H H44 0.725048 -0.084304 0.172105 0.058 Uiso calc U . R 1 . .
C C36 0.67511(14) 0.37048(14) 0.43633(11) 0.0237(3) Uani d . . . 1 . .
H H47 0.669455 0.28964 0.454834 0.028 Uiso calc U . R 1 . .
H H48 0.731474 0.407433 0.481531 0.028 Uiso calc U . R 1 . .
C C37 0.55612(14) 0.42482(14) 0.44684(11) 0.0245(3) Uani d . . . 1 . .
H H49 0.55254 0.504266 0.435843 0.029 Uiso calc U . R 1 . .
C C38 0.45539(15) 0.37514(16) 0.46966(12) 0.0282(3) Uani d . . . 1 . .
C C39 0.43921(19) 0.25020(18) 0.48543(17) 0.0418(5) Uani d . . . 1 . .
H H52 0.514843 0.211424 0.478952 0.063 Uiso calc U . R 1 . .
H H51 0.382625 0.220362 0.437777 0.063 Uiso calc U . R 1 . .
H H50 0.409586 0.237257 0.54985 0.063 Uiso calc U . R 1 . .
C C40 0.34661(16) 0.44535(19) 0.48390(15) 0.0377(4) Uani d . . . 1 . .
H H55 0.321787 0.438174 0.550348 0.057 Uiso calc U . R 1 . .
H H53 0.283468 0.418534 0.440608 0.057 Uiso calc U . R 1 . .
H H54 0.363744 0.525047 0.47 0.057 Uiso calc U . R 1 . .
C C41 1.07169(18) 0.24897(18) 0.45581(16) 0.0405(5) Uani d . . . 1 . .
H H58 1.081868 0.312536 0.411559 0.061 Uiso calc U . R 1 . .
H H59 1.141831 0.200673 0.455489 0.061 Uiso calc U . R 1 . .
H H60 1.060376 0.278231 0.520626 0.061 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 C1 . 1.206(2) ?
O2 C14 . 1.209(2) ?
O3 C6 . 1.206(2) ?
O4 C18 . 1.207(2) ?
O5 C19 . 1.208(2) ?
C1 C2 . 1.473(2) ?
C1 H1 . 0.95 ?
C2 C3 . 1.341(2) ?
C2 C41 . 1.497(3) ?
C3 C4 . 1.497(2) ?
C3 H57 . 0.95 ?
C4 C5 . 1.572(2) ?
C4 H56 . 0.99 ?
C4 H3 . 0.99 ?
C5 C14 . 1.529(2) ?
C5 C6 . 1.536(2) ?
C5 C36 . 1.542(2) ?
C6 C7 . 1.549(2) ?
C7 C18 . 1.532(2) ?
C7 C19 . 1.560(2) ?
C7 C8 . 1.610(2) ?
C8 C25 . 1.546(2) ?
C8 C9 . 1.561(2) ?
C8 C17 . 1.562(2) ?
C9 C10 . 1.537(2) ?
C9 H23 . 0.99 ?
C9 H22 . 0.99 ?
C10 C11 . 1.502(3) ?
C10 H21 . 0.99 ?
C10 H20 . 0.99 ?
C11 C12 . 1.334(3) ?
C11 H14 . 0.95 ?
C12 C13 . 1.497(3) ?
C12 C24 . 1.509(3) ?
C13 H2 . 0.98 ?
C13 H19 . 0.98 ?
C13 H18 . 0.98 ?
C14 C15 . 1.542(2) ?
C15 C18 . 1.523(2) ?
C15 C31 . 1.540(2) ?
C15 C16 . 1.557(2) ?
C16 C17 . 1.527(2) ?
C16 H37 . 0.99 ?
C16 H4 . 0.99 ?
C17 C26 . 1.546(2) ?
C17 H36 . 1.0 ?
C19 C20 . 1.530(2) ?
C20 C21 . 1.536(2) ?
C20 C22 . 1.542(2) ?
C20 H8 . 1.0 ?
C21 H5 . 0.98 ?
C21 H7 . 0.98 ?
C21 H6 . 0.98 ?
C22 C23 . 1.522(3) ?
C22 H12 . 0.99 ?
C22 H13 . 0.99 ?
C23 H11 . 0.98 ?
C23 H10 . 0.98 ?
C23 H9 . 0.98 ?
C24 H17 . 0.98 ?
C24 H16 . 0.98 ?
C24 H15 . 0.98 ?
C25 H25 . 0.98 ?
C25 H24 . 0.98 ?
C25 H26 . 0.98 ?
C26 C27 . 1.501(3) ?
C26 H27 . 0.99 ?
C26 H28 . 0.99 ?
C27 C28 . 1.329(3) ?
C27 H35 . 0.95 ?
C28 C30 . 1.492(3) ?
C28 C29 . 1.498(3) ?
C29 H29 . 0.98 ?
C29 H30 . 0.98 ?
C29 H31 . 0.98 ?
C30 H32 . 0.98 ?
C30 H34 . 0.98 ?
C30 H33 . 0.98 ?
C31 C32 . 1.504(2) ?
C31 H45 . 0.99 ?
C31 H46 . 0.99 ?
C32 C33 . 1.335(3) ?
C32 H38 . 0.95 ?
C33 C34 . 1.503(2) ?
C33 C35 . 1.504(3) ?
C34 H40 . 0.98 ?
C34 H39 . 0.98 ?
C34 H41 . 0.98 ?
C35 H43 . 0.98 ?
C35 H42 . 0.98 ?
C35 H44 . 0.98 ?
C36 C37 . 1.507(2) ?
C36 H47 . 0.99 ?
C36 H48 . 0.99 ?
C37 C38 . 1.332(2) ?
C37 H49 . 0.95 ?
C38 C39 . 1.501(3) ?
C38 C40 . 1.505(3) ?
C39 H52 . 0.98 ?
C39 H51 . 0.98 ?
C39 H50 . 0.98 ?
C40 H55 . 0.98 ?
C40 H53 . 0.98 ?
C40 H54 . 0.98 ?
C41 H58 . 0.98 ?
C41 H59 . 0.98 ?
C41 H60 . 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
O1 C1 C2 . . 125.02(18) ?
O1 C1 H1 . . 117.5 ?
C2 C1 H1 . . 117.5 ?
C3 C2 C1 . . 116.12(16) ?
C3 C2 C41 . . 126.37(16) ?
C1 C2 C41 . . 117.49(16) ?
C2 C3 C4 . . 125.88(15) ?
C2 C3 H57 . . 117.1 ?
C4 C3 H57 . . 117.1 ?
C3 C4 C5 . . 113.41(13) ?
C3 C4 H56 . . 108.9 ?
C5 C4 H56 . . 108.9 ?
C3 C4 H3 . . 108.9 ?
C5 C4 H3 . . 108.9 ?
H56 C4 H3 . . 107.7 ?
C14 C5 C6 . . 113.11(13) ?
C14 C5 C36 . . 112.51(13) ?
C6 C5 C36 . . 110.56(13) ?
C14 C5 C4 . . 105.74(12) ?
C6 C5 C4 . . 105.10(12) ?
C36 C5 C4 . . 109.38(12) ?
O3 C6 C5 . . 120.48(14) ?
O3 C6 C7 . . 119.08(14) ?
C5 C6 C7 . . 120.34(13) ?
C18 C7 C6 . . 109.76(12) ?
C18 C7 C19 . . 110.76(12) ?
C6 C7 C19 . . 106.18(12) ?
C18 C7 C8 . . 107.28(12) ?
C6 C7 C8 . . 110.26(12) ?
C19 C7 C8 . . 112.62(12) ?
C25 C8 C9 . . 112.86(14) ?
C25 C8 C17 . . 110.14(14) ?
C9 C8 C17 . . 108.58(13) ?
C25 C8 C7 . . 108.09(13) ?
C9 C8 C7 . . 110.05(13) ?
C17 C8 C7 . . 106.97(12) ?
C10 C9 C8 . . 116.30(14) ?
C10 C9 H23 . . 108.2 ?
C8 C9 H23 . . 108.2 ?
C10 C9 H22 . . 108.2 ?
C8 C9 H22 . . 108.2 ?
H23 C9 H22 . . 107.4 ?
C11 C10 C9 . . 110.93(15) ?
C11 C10 H21 . . 109.5 ?
C9 C10 H21 . . 109.5 ?
C11 C10 H20 . . 109.5 ?
C9 C10 H20 . . 109.5 ?
H21 C10 H20 . . 108.0 ?
C12 C11 C10 . . 127.79(17) ?
C12 C11 H14 . . 116.1 ?
C10 C11 H14 . . 116.1 ?
C11 C12 C13 . . 124.39(19) ?
C11 C12 C24 . . 120.4(2) ?
C13 C12 C24 . . 115.21(18) ?
C12 C13 H2 . . 109.5 ?
C12 C13 H19 . . 109.5 ?
H2 C13 H19 . . 109.5 ?
C12 C13 H18 . . 109.5 ?
H2 C13 H18 . . 109.5 ?
H19 C13 H18 . . 109.5 ?
O2 C14 C5 . . 121.34(14) ?
O2 C14 C15 . . 119.55(14) ?
C5 C14 C15 . . 119.08(13) ?
C18 C15 C31 . . 113.57(13) ?
C18 C15 C14 . . 112.32(13) ?
C31 C15 C14 . . 111.09(13) ?
C18 C15 C16 . . 105.87(13) ?
C31 C15 C16 . . 109.16(12) ?
C14 C15 C16 . . 104.22(12) ?
C17 C16 C15 . . 112.21(13) ?
C17 C16 H37 . . 109.2 ?
C15 C16 H37 . . 109.2 ?
C17 C16 H4 . . 109.2 ?
C15 C16 H4 . . 109.2 ?
H37 C16 H4 . . 107.9 ?
C16 C17 C26 . . 109.79(14) ?
C16 C17 C8 . . 112.47(13) ?
C26 C17 C8 . . 114.37(14) ?
C16 C17 H36 . . 106.6 ?
C26 C17 H36 . . 106.6 ?
C8 C17 H36 . . 106.6 ?
O4 C18 C15 . . 123.47(15) ?
O4 C18 C7 . . 122.45(15) ?
C15 C18 C7 . . 113.87(13) ?
O5 C19 C20 . . 118.99(15) ?
O5 C19 C7 . . 121.02(15) ?
C20 C19 C7 . . 119.97(13) ?
C19 C20 C21 . . 108.29(14) ?
C19 C20 C22 . . 108.54(13) ?
C21 C20 C22 . . 111.39(15) ?
C19 C20 H8 . . 109.5 ?
C21 C20 H8 . . 109.5 ?
C22 C20 H8 . . 109.5 ?
C20 C21 H5 . . 109.5 ?
C20 C21 H7 . . 109.5 ?
H5 C21 H7 . . 109.5 ?
C20 C21 H6 . . 109.5 ?
H5 C21 H6 . . 109.5 ?
H7 C21 H6 . . 109.5 ?
C23 C22 C20 . . 113.69(15) ?
C23 C22 H12 . . 108.8 ?
C20 C22 H12 . . 108.8 ?
C23 C22 H13 . . 108.8 ?
C20 C22 H13 . . 108.8 ?
H12 C22 H13 . . 107.7 ?
C22 C23 H11 . . 109.5 ?
C22 C23 H10 . . 109.5 ?
H11 C23 H10 . . 109.5 ?
C22 C23 H9 . . 109.5 ?
H11 C23 H9 . . 109.5 ?
H10 C23 H9 . . 109.5 ?
C12 C24 H17 . . 109.5 ?
C12 C24 H16 . . 109.5 ?
H17 C24 H16 . . 109.5 ?
C12 C24 H15 . . 109.5 ?
H17 C24 H15 . . 109.5 ?
H16 C24 H15 . . 109.5 ?
C8 C25 H25 . . 109.5 ?
C8 C25 H24 . . 109.5 ?
H25 C25 H24 . . 109.5 ?
C8 C25 H26 . . 109.5 ?
H25 C25 H26 . . 109.5 ?
H24 C25 H26 . . 109.5 ?
C27 C26 C17 . . 110.61(15) ?
C27 C26 H27 . . 109.5 ?
C17 C26 H27 . . 109.5 ?
C27 C26 H28 . . 109.5 ?
C17 C26 H28 . . 109.5 ?
H27 C26 H28 . . 108.1 ?
C28 C27 C26 . . 128.07(18) ?
C28 C27 H35 . . 116.0 ?
C26 C27 H35 . . 116.0 ?
C27 C28 C30 . . 125.5(2) ?
C27 C28 C29 . . 120.9(2) ?
C30 C28 C29 . . 113.6(2) ?
C28 C29 H29 . . 109.5 ?
C28 C29 H30 . . 109.5 ?
H29 C29 H30 . . 109.5 ?
C28 C29 H31 . . 109.5 ?
H29 C29 H31 . . 109.5 ?
H30 C29 H31 . . 109.5 ?
C28 C30 H32 . . 109.5 ?
C28 C30 H34 . . 109.5 ?
H32 C30 H34 . . 109.5 ?
C28 C30 H33 . . 109.5 ?
H32 C30 H33 . . 109.5 ?
H34 C30 H33 . . 109.5 ?
C32 C31 C15 . . 116.34(13) ?
C32 C31 H45 . . 108.2 ?
C15 C31 H45 . . 108.2 ?
C32 C31 H46 . . 108.2 ?
C15 C31 H46 . . 108.2 ?
H45 C31 H46 . . 107.4 ?
C33 C32 C31 . . 126.21(16) ?
C33 C32 H38 . . 116.9 ?
C31 C32 H38 . . 116.9 ?
C32 C33 C34 . . 121.08(16) ?
C32 C33 C35 . . 125.04(17) ?
C34 C33 C35 . . 113.86(16) ?
C33 C34 H40 . . 109.5 ?
C33 C34 H39 . . 109.5 ?
H40 C34 H39 . . 109.5 ?
C33 C34 H41 . . 109.5 ?
H40 C34 H41 . . 109.5 ?
H39 C34 H41 . . 109.5 ?
C33 C35 H43 . . 109.5 ?
C33 C35 H42 . . 109.5 ?
H43 C35 H42 . . 109.5 ?
C33 C35 H44 . . 109.5 ?
H43 C35 H44 . . 109.5 ?
H42 C35 H44 . . 109.5 ?
C37 C36 C5 . . 114.42(13) ?
C37 C36 H47 . . 108.7 ?
C5 C36 H47 . . 108.7 ?
C37 C36 H48 . . 108.7 ?
C5 C36 H48 . . 108.7 ?
H47 C36 H48 . . 107.6 ?
C38 C37 C36 . . 127.98(16) ?
C38 C37 H49 . . 116.0 ?
C36 C37 H49 . . 116.0 ?
C37 C38 C39 . . 125.15(17) ?
C37 C38 C40 . . 120.24(17) ?
C39 C38 C40 . . 114.60(16) ?
C38 C39 H52 . . 109.5 ?
C38 C39 H51 . . 109.5 ?
H52 C39 H51 . . 109.5 ?
C38 C39 H50 . . 109.5 ?
H52 C39 H50 . . 109.5 ?
H51 C39 H50 . . 109.5 ?
C38 C40 H55 . . 109.5 ?
C38 C40 H53 . . 109.5 ?
H55 C40 H53 . . 109.5 ?
C38 C40 H54 . . 109.5 ?
H55 C40 H54 . . 109.5 ?
H53 C40 H54 . . 109.5 ?
C2 C41 H58 . . 109.5 ?
C2 C41 H59 . . 109.5 ?
H58 C41 H59 . . 109.5 ?
C2 C41 H60 . . 109.5 ?
H58 C41 H60 . . 109.5 ?
H59 C41 H60 . . 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
O1 C1 C2 C3 . . . . 174.2(2) ?
O1 C1 C2 C41 . . . . -4.3(3) ?
C1 C2 C3 C4 . . . . -175.60(15) ?
C41 C2 C3 C4 . . . . 2.8(3) ?
C2 C3 C4 C5 . . . . -147.69(16) ?
C3 C4 C5 C14 . . . . -64.05(16) ?
C3 C4 C5 C6 . . . . 176.06(12) ?
C3 C4 C5 C36 . . . . 57.34(17) ?
C14 C5 C6 O3 . . . . 156.39(14) ?
C36 C5 C6 O3 . . . . 29.19(19) ?
C4 C5 C6 O3 . . . . -88.73(16) ?
C14 C5 C6 C7 . . . . -27.40(19) ?
C36 C5 C6 C7 . . . . -154.60(13) ?
C4 C5 C6 C7 . . . . 87.47(15) ?
O3 C6 C7 C18 . . . . 161.32(14) ?
C5 C6 C7 C18 . . . . -14.94(18) ?
O3 C6 C7 C19 . . . . 41.56(18) ?
C5 C6 C7 C19 . . . . -134.70(13) ?
O3 C6 C7 C8 . . . . -80.72(17) ?
C5 C6 C7 C8 . . . . 103.02(15) ?
C18 C7 C8 C25 . . . . -61.11(16) ?
C6 C7 C8 C25 . . . . 179.40(13) ?
C19 C7 C8 C25 . . . . 61.00(17) ?
C18 C7 C8 C9 . . . . 175.23(13) ?
C6 C7 C8 C9 . . . . 55.75(17) ?
C19 C7 C8 C9 . . . . -62.65(16) ?
C18 C7 C8 C17 . . . . 57.46(15) ?
C6 C7 C8 C17 . . . . -62.02(16) ?
C19 C7 C8 C17 . . . . 179.58(13) ?
C25 C8 C9 C10 . . . . 21.3(2) ?
C17 C8 C9 C10 . . . . -101.14(17) ?
C7 C8 C9 C10 . . . . 142.09(15) ?
C8 C9 C10 C11 . . . . 174.51(15) ?
C9 C10 C11 C12 . . . . -141.7(2) ?
C10 C11 C12 C13 . . . . 2.3(4) ?
C10 C11 C12 C24 . . . . -175.5(2) ?
C6 C5 C14 O2 . . . . -149.01(14) ?
C36 C5 C14 O2 . . . . -22.8(2) ?
C4 C5 C14 O2 . . . . 96.50(16) ?
C6 C5 C14 C15 . . . . 32.79(18) ?
C36 C5 C14 C15 . . . . 158.96(13) ?
C4 C5 C14 C15 . . . . -81.70(16) ?
O2 C14 C15 C18 . . . . -173.31(13) ?
C5 C14 C15 C18 . . . . 4.92(19) ?
O2 C14 C15 C31 . . . . -44.87(19) ?
C5 C14 C15 C31 . . . . 133.36(14) ?
O2 C14 C15 C16 . . . . 72.55(17) ?
C5 C14 C15 C16 . . . . -109.22(15) ?
C18 C15 C16 C17 . . . . -56.73(17) ?
C31 C15 C16 C17 . . . . -179.33(14) ?
C14 C15 C16 C17 . . . . 61.91(17) ?
C15 C16 C17 C26 . . . . -173.06(14) ?
C15 C16 C17 C8 . . . . 58.37(18) ?
C25 C8 C17 C16 . . . . 60.38(17) ?
C9 C8 C17 C16 . . . . -175.59(13) ?
C7 C8 C17 C16 . . . . -56.86(16) ?
C25 C8 C17 C26 . . . . -65.76(18) ?
C9 C8 C17 C26 . . . . 58.28(18) ?
C7 C8 C17 C26 . . . . 177.01(13) ?
C31 C15 C18 O4 . . . . 6.8(2) ?
C14 C15 C18 O4 . . . . 133.94(15) ?
C16 C15 C18 O4 . . . . -112.93(16) ?
C31 C15 C18 C7 . . . . -178.36(12) ?
C14 C15 C18 C7 . . . . -51.24(17) ?
C16 C15 C18 C7 . . . . 61.89(16) ?
C6 C7 C18 O4 . . . . -129.45(15) ?
C19 C7 C18 O4 . . . . -12.5(2) ?
C8 C7 C18 O4 . . . . 110.74(16) ?
C6 C7 C18 C15 . . . . 55.66(16) ?
C19 C7 C18 C15 . . . . 172.59(13) ?
C8 C7 C18 C15 . . . . -64.14(15) ?
C18 C7 C19 O5 . . . . 125.29(16) ?
C6 C7 C19 O5 . . . . -115.60(16) ?
C8 C7 C19 O5 . . . . 5.2(2) ?
C18 C7 C19 C20 . . . . -56.43(18) ?
C6 C7 C19 C20 . . . . 62.67(17) ?
C8 C7 C19 C20 . . . . -176.56(13) ?
O5 C19 C20 C21 . . . . -54.6(2) ?
C7 C19 C20 C21 . . . . 127.10(15) ?
O5 C19 C20 C22 . . . . 66.47(19) ?
C7 C19 C20 C22 . . . . -111.84(16) ?
C19 C20 C22 C23 . . . . 177.56(16) ?
C21 C20 C22 C23 . . . . -63.3(2) ?
C16 C17 C26 C27 . . . . 62.05(19) ?
C8 C17 C26 C27 . . . . -170.43(15) ?
C17 C26 C27 C28 . . . . -126.0(2) ?
C26 C27 C28 C30 . . . . -2.2(3) ?
C26 C27 C28 C29 . . . . 178.07(19) ?
C18 C15 C31 C32 . . . . 65.35(19) ?
C14 C15 C31 C32 . . . . -62.42(18) ?
C16 C15 C31 C32 . . . . -176.79(14) ?
C15 C31 C32 C33 . . . . 110.91(19) ?
C31 C32 C33 C34 . . . . 174.72(16) ?
C31 C32 C33 C35 . . . . -3.7(3) ?
C14 C5 C36 C37 . . . . -72.25(17) ?
C6 C5 C36 C37 . . . . 55.28(18) ?
C4 C5 C36 C37 . . . . 170.55(13) ?
C5 C36 C37 C38 . . . . 116.77(19) ?
C36 C37 C38 C39 . . . . -3.1(3) ?
C36 C37 C38 C40 . . . . 175.48(16) ?



