# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_SYYK_HSB8
_database_code_depnum_ccdc_archive 'CCDC 1975315'
loop_
_audit_author_name
_audit_author_address
'Inonotoide A'
;Shenyang Pharmaceutical University
China
;
_audit_update_record             
;
2020-01-03 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H32 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         360.47
_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                   12.5521(12)
_cell_length_b                   6.6052(6)
_cell_length_c                   12.9824(12)
_cell_angle_alpha                90
_cell_angle_beta                 113.567(3)
_cell_angle_gamma                90
_cell_volume                     986.58(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      3.2311
_cell_measurement_theta_max      57.1258
_cell_measurement_temperature    210.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392

_exptl_absorpt_coefficient_mu    0.415
_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  0.59
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      210.(2)

_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'

_diffrn_radiation_type           ' Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            13515
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         57.13
_diffrn_reflns_theta_full        57.13
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             4004
_reflns_number_gt                3886
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1073
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.931
_refine_ls_number_reflns         4004
_refine_ls_number_parameters     249
_refine_ls_number_restraints     256
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.132
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1696 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(9)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 946)'
_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 0.49763(13) 0.6676(2) -0.05105(10) 0.0460(3) Uani d U . . 1.0 . .
O O2 0.9277(11) 0.352(3) 0.9058(8) 0.088(3) Uani d U P . 0.59(4) A 1
O O2A 0.892(2) 0.312(2) 0.874(2) 0.092(5) Uani d U P . 0.41(4) A 2
O O3 1.03958(11) 0.3619(2) 0.54564(12) 0.0526(3) Uani d U . . 1.0 . .
O O4 0.58261(12) 0.5282(2) 0.55340(10) 0.0461(3) Uani d U . . 1.0 . .
C C1 0.8066(4) 0.6279(7) 0.8526(3) 0.1014(12) Uani d U . . 1.0 . .
H H14 0.778704 0.57589 0.907172 0.152 Uiso calc U . R 1.0 . .
H H13 0.741274 0.650026 0.78151 0.152 Uiso calc U . R 1.0 . .
H H1 0.847012 0.754898 0.879473 0.152 Uiso calc U . R 1.0 . .
C C2 0.88698(16) 0.4803(4) 0.83697(17) 0.0507(5) Uani d U . . 1.0 . .
C C3 0.93195(13) 0.5285(3) 0.74699(13) 0.0379(4) Uani d U . . 1.0 . .
H H12 0.885125 0.642421 0.701808 0.045 Uiso calc U . R 1.0 . .
C C4 0.93051(12) 0.3591(3) 0.66430(13) 0.0359(3) Uani d U . . 1.0 . .
C C5 0.81242(13) 0.3285(3) 0.56566(14) 0.0378(3) Uani d U . . 1.0 . .
H H16 0.819261 0.216165 0.519393 0.045 Uiso calc U . R 1.0 . .
H H17 0.755249 0.289185 0.595815 0.045 Uiso calc U . R 1.0 . .
C C6 0.76659(13) 0.5137(3) 0.49059(13) 0.0380(4) Uani d U . . 1.0 . .
H H5 0.818824 0.54446 0.453246 0.046 Uiso calc U . R 1.0 . .
H H4 0.766912 0.630229 0.537404 0.046 Uiso calc U . R 1.0 . .
C C7 0.64320(12) 0.4828(2) 0.40120(12) 0.0295(3) Uani d U . . 1.0 . .
H H3 0.638735 0.342264 0.373203 0.035 Uiso calc U . R 1.0 . .
C C8 0.61035(12) 0.6261(2) 0.29731(12) 0.0280(3) Uani d U . . 1.0 . .
C C9 0.48255(11) 0.5842(2) 0.21610(12) 0.0284(3) Uani d U . . 1.0 . .
H H23 0.477627 0.439596 0.194703 0.034 Uiso calc U . R 1.0 . .
C C10 0.44505(12) 0.7091(3) 0.10642(11) 0.0330(3) Uani d U . . 1.0 . .
H H22 0.447266 0.853323 0.127856 0.04 Uiso calc U . R 1.0 . .
C C11 0.32070(15) 0.6638(4) 0.02455(13) 0.0464(4) Uani d U . . 1.0 . .
H H21 0.307219 0.72162 -0.04831 0.07 Uiso calc U . R 1.0 . .
H H20 0.266727 0.722691 0.052651 0.07 Uiso calc U . R 1.0 . .
H H2 0.309121 0.51849 0.017256 0.07 Uiso calc U . R 1.0 . .
C C12 0.52929(14) 0.6849(3) 0.05024(12) 0.0362(3) Uani d U . . 1.0 . .
C C13 0.65627(15) 0.6932(3) 0.12574(13) 0.0424(4) Uani d U . . 1.0 . .
H H32 0.678884 0.834699 0.144995 0.051 Uiso calc U . R 1.0 . .
H H31 0.701244 0.640666 0.084844 0.051 Uiso calc U . R 1.0 . .
C C14 0.68713(12) 0.5717(3) 0.23420(13) 0.0368(4) Uani d U . . 1.0 . .
H H30 0.768654 0.596789 0.283483 0.044 Uiso calc U . R 1.0 . .
H H29 0.678714 0.427028 0.216013 0.044 Uiso calc U . R 1.0 . .
C C15 0.97283(17) 0.1510(3) 0.71944(18) 0.0506(4) Uani d U . . 1.0 . .
H H6 0.916259 0.095482 0.745218 0.076 Uiso calc U . R 1.0 . .
H H7 1.046896 0.166834 0.782845 0.076 Uiso calc U . R 1.0 . .
H H8 0.98195 0.059912 0.664923 0.076 Uiso calc U . R 1.0 . .
C C16 1.02454(12) 0.4313(3) 0.62487(14) 0.0373(3) Uani d U . . 1.0 . .
C C17 1.09584(13) 0.5972(3) 0.70094(15) 0.0433(4) Uani d U . . 1.0 . .
H H9 1.079074 0.72788 0.661984 0.052 Uiso calc U . R 1.0 . .
H H10 1.179056 0.568609 0.726188 0.052 Uiso calc U . R 1.0 . .
C C18 1.06018(14) 0.5992(3) 0.79994(14) 0.0439(4) Uani d U . . 1.0 . .
H H11 1.066667 0.735458 0.831707 0.053 Uiso calc U . R 1.0 . .
H H15 1.108 0.5058 0.858997 0.053 Uiso calc U . R 1.0 . .
C C19 0.55444(13) 0.5011(3) 0.45377(13) 0.0342(3) Uani d U . . 1.0 . .
C C20 0.42919(14) 0.4801(3) 0.37486(15) 0.0430(4) Uani d U . . 1.0 . .
H H25 0.379735 0.51422 0.41469 0.052 Uiso calc U . R 1.0 . .
H H24 0.413587 0.339042 0.349907 0.052 Uiso calc U . R 1.0 . .
C C21 0.39871(12) 0.6167(3) 0.27312(12) 0.0342(3) Uani d U . . 1.0 . .
H H18 0.402006 0.758391 0.296551 0.041 Uiso calc U . R 1.0 . .
H H19 0.319206 0.58793 0.219577 0.041 Uiso calc U . R 1.0 . .
C C22 0.62931(13) 0.8479(2) 0.33738(12) 0.0339(3) Uani d U . . 1.0 . .
H H27 0.710988 0.86979 0.383763 0.051 Uiso calc U . R 1.0 . .
H H26 0.58368 0.876379 0.380882 0.051 Uiso calc U . R 1.0 . .
H H28 0.605191 0.937212 0.272727 0.051 Uiso calc U . R 1.0 . .


_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 C12 . 1.2175(18) ?
O2 C2 . 1.191(9) ?
O2A C2 . 1.201(15) ?
O3 C16 . 1.208(2) ?
O4 C19 . 1.210(2) ?
C1 C2 . 1.474(4) ?
C1 H14 . 0.97 ?
C1 H13 . 0.97 ?
C1 H1 . 0.97 ?
C2 C3 . 1.520(3) ?
C3 C4 . 1.546(2) ?
C3 C18 . 1.548(2) ?
C3 H12 . 0.99 ?
C4 C5 . 1.5362(19) ?
C4 C16 . 1.538(2) ?
C4 C15 . 1.542(2) ?
C5 C6 . 1.526(2) ?
C5 H16 . 0.98 ?
C5 H17 . 0.98 ?
C6 C7 . 1.5330(18) ?
C6 H5 . 0.98 ?
C6 H4 . 0.98 ?
C7 C19 . 1.5264(19) ?
C7 C8 . 1.5622(19) ?
C7 H3 . 0.99 ?
C8 C14 . 1.5363(19) ?
C8 C22 . 1.541(2) ?
C8 C9 . 1.5520(17) ?
C9 C21 . 1.5246(19) ?
C9 C10 . 1.547(2) ?
C9 H23 . 0.99 ?
C10 C12 . 1.514(2) ?
C10 C11 . 1.526(2) ?
C10 H22 . 0.99 ?
C11 H21 . 0.97 ?
C11 H20 . 0.97 ?
C11 H2 . 0.97 ?
C12 C13 . 1.502(2) ?
C13 C14 . 1.530(2) ?
C13 H32 . 0.98 ?
C13 H31 . 0.98 ?
C14 H30 . 0.98 ?
C14 H29 . 0.98 ?
C15 H6 . 0.97 ?
C15 H7 . 0.97 ?
C15 H8 . 0.97 ?
C16 C17 . 1.507(3) ?
C17 C18 . 1.521(3) ?
C17 H9 . 0.98 ?
C17 H10 . 0.98 ?
C18 H11 . 0.98 ?
C18 H15 . 0.98 ?
C19 C20 . 1.501(2) ?
C20 C21 . 1.517(2) ?
C20 H25 . 0.98 ?
C20 H24 . 0.98 ?
C21 H18 . 0.98 ?
C21 H19 . 0.98 ?
C22 H27 . 0.97 ?
C22 H26 . 0.97 ?
C22 H28 . 0.97 ?

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
C2 C1 H14 . . 109.5 ?
C2 C1 H13 . . 109.5 ?
H14 C1 H13 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H14 C1 H1 . . 109.5 ?
H13 C1 H1 . . 109.5 ?
O2 C2 C1 . . 118.7(6) ?
O2A C2 C1 . . 118.9(7) ?
O2 C2 C3 . . 123.1(5) ?
O2A C2 C3 . . 121.7(7) ?
C1 C2 C3 . . 116.9(2) ?
C2 C3 C4 . . 118.50(16) ?
C2 C3 C18 . . 111.19(14) ?
C4 C3 C18 . . 104.36(13) ?
C2 C3 H12 . . 107.4 ?
C4 C3 H12 . . 107.4 ?
C18 C3 H12 . . 107.4 ?
C5 C4 C16 . . 112.11(13) ?
C5 C4 C15 . . 107.97(14) ?
C16 C4 C15 . . 105.26(14) ?
C5 C4 C3 . . 114.41(13) ?
C16 C4 C3 . . 102.07(13) ?
C15 C4 C3 . . 114.61(14) ?
C6 C5 C4 . . 114.78(13) ?
C6 C5 H16 . . 108.6 ?
C4 C5 H16 . . 108.6 ?
C6 C5 H17 . . 108.6 ?
C4 C5 H17 . . 108.6 ?
H16 C5 H17 . . 107.5 ?
C5 C6 C7 . . 112.69(13) ?
C5 C6 H5 . . 109.1 ?
C7 C6 H5 . . 109.1 ?
C5 C6 H4 . . 109.1 ?
C7 C6 H4 . . 109.1 ?
H5 C6 H4 . . 107.8 ?
C19 C7 C6 . . 110.37(12) ?
C19 C7 C8 . . 110.49(12) ?
C6 C7 C8 . . 114.26(11) ?
C19 C7 H3 . . 107.1 ?
C6 C7 H3 . . 107.1 ?
C8 C7 H3 . . 107.1 ?
C14 C8 C22 . . 110.92(12) ?
C14 C8 C9 . . 107.13(11) ?
C22 C8 C9 . . 112.13(12) ?
C14 C8 C7 . . 108.27(12) ?
C22 C8 C7 . . 109.44(11) ?
C9 C8 C7 . . 108.84(11) ?
C21 C9 C10 . . 110.91(11) ?
C21 C9 C8 . . 111.83(11) ?
C10 C9 C8 . . 112.45(11) ?
C21 C9 H23 . . 107.1 ?
C10 C9 H23 . . 107.1 ?
C8 C9 H23 . . 107.1 ?
C12 C10 C11 . . 111.15(12) ?
C12 C10 C9 . . 111.92(12) ?
C11 C10 C9 . . 112.77(13) ?
C12 C10 H22 . . 106.9 ?
C11 C10 H22 . . 106.9 ?
C9 C10 H22 . . 106.9 ?
C10 C11 H21 . . 109.5 ?
C10 C11 H20 . . 109.5 ?
H21 C11 H20 . . 109.5 ?
C10 C11 H2 . . 109.5 ?
H21 C11 H2 . . 109.5 ?
H20 C11 H2 . . 109.5 ?
O1 C12 C13 . . 120.76(15) ?
O1 C12 C10 . . 122.74(15) ?
C13 C12 C10 . . 116.44(12) ?
C12 C13 C14 . . 113.20(13) ?
C12 C13 H32 . . 108.9 ?
C14 C13 H32 . . 108.9 ?
C12 C13 H31 . . 108.9 ?
C14 C13 H31 . . 108.9 ?
H32 C13 H31 . . 107.8 ?
C13 C14 C8 . . 112.73(13) ?
C13 C14 H30 . . 109.0 ?
C8 C14 H30 . . 109.0 ?
C13 C14 H29 . . 109.0 ?
C8 C14 H29 . . 109.0 ?
H30 C14 H29 . . 107.8 ?
C4 C15 H6 . . 109.5 ?
C4 C15 H7 . . 109.5 ?
H6 C15 H7 . . 109.5 ?
C4 C15 H8 . . 109.5 ?
H6 C15 H8 . . 109.5 ?
H7 C15 H8 . . 109.5 ?
O3 C16 C17 . . 125.45(16) ?
O3 C16 C4 . . 124.59(17) ?
C17 C16 C4 . . 109.95(14) ?
C16 C17 C18 . . 105.18(14) ?
C16 C17 H9 . . 110.7 ?
C18 C17 H9 . . 110.7 ?
C16 C17 H10 . . 110.7 ?
C18 C17 H10 . . 110.7 ?
H9 C17 H10 . . 108.8 ?
C17 C18 C3 . . 103.14(13) ?
C17 C18 H11 . . 111.1 ?
C3 C18 H11 . . 111.1 ?
C17 C18 H15 . . 111.1 ?
C3 C18 H15 . . 111.1 ?
H11 C18 H15 . . 109.1 ?
O4 C19 C20 . . 121.48(14) ?
O4 C19 C7 . . 122.41(14) ?
C20 C19 C7 . . 116.10(13) ?
C19 C20 C21 . . 111.72(13) ?
C19 C20 H25 . . 109.3 ?
C21 C20 H25 . . 109.3 ?
C19 C20 H24 . . 109.3 ?
C21 C20 H24 . . 109.3 ?
H25 C20 H24 . . 107.9 ?
C20 C21 C9 . . 110.88(12) ?
C20 C21 H18 . . 109.5 ?
C9 C21 H18 . . 109.5 ?
C20 C21 H19 . . 109.5 ?
C9 C21 H19 . . 109.5 ?
H18 C21 H19 . . 108.1 ?
C8 C22 H27 . . 109.5 ?
C8 C22 H26 . . 109.5 ?
H27 C22 H26 . . 109.5 ?
C8 C22 H28 . . 109.5 ?
H27 C22 H28 . . 109.5 ?
H26 C22 H28 . . 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
O2 C2 C3 C4 . . . . 59.5(11) ?
O2A C2 C3 C4 . . . . 28.3(19) ?
C1 C2 C3 C4 . . . . -133.6(3) ?
O2 C2 C3 C18 . . . . -61.4(11) ?
O2A C2 C3 C18 . . . . -92.5(19) ?
C1 C2 C3 C18 . . . . 105.6(3) ?
C2 C3 C4 C5 . . . . 81.72(19) ?
C18 C3 C4 C5 . . . . -153.97(14) ?
C2 C3 C4 C16 . . . . -156.96(14) ?
C18 C3 C4 C16 . . . . -32.66(16) ?
C2 C3 C4 C15 . . . . -43.8(2) ?
C18 C3 C4 C15 . . . . 80.54(17) ?
C16 C4 C5 C6 . . . . -55.6(2) ?
C15 C4 C5 C6 . . . . -171.07(15) ?
C3 C4 C5 C6 . . . . 60.03(19) ?
C4 C5 C6 C7 . . . . -173.93(14) ?
C5 C6 C7 C19 . . . . 76.63(18) ?
C5 C6 C7 C8 . . . . -158.14(13) ?
C19 C7 C8 C14 . . . . -168.92(13) ?
C6 C7 C8 C14 . . . . 65.91(17) ?
C19 C7 C8 C22 . . . . 70.06(14) ?
C6 C7 C8 C22 . . . . -55.11(16) ?
C19 C7 C8 C9 . . . . -52.80(15) ?
C6 C7 C8 C9 . . . . -177.97(13) ?
C14 C8 C9 C21 . . . . 175.36(12) ?
C22 C8 C9 C21 . . . . -62.72(15) ?
C7 C8 C9 C21 . . . . 58.51(16) ?
C14 C8 C9 C10 . . . . -59.07(16) ?
C22 C8 C9 C10 . . . . 62.84(15) ?
C7 C8 C9 C10 . . . . -175.93(12) ?
C21 C9 C10 C12 . . . . 178.06(12) ?
C8 C9 C10 C12 . . . . 52.00(17) ?
C21 C9 C10 C11 . . . . -55.74(17) ?
C8 C9 C10 C11 . . . . 178.20(13) ?
C11 C10 C12 O1 . . . . 12.0(2) ?
C9 C10 C12 O1 . . . . 139.12(16) ?
C11 C10 C12 C13 . . . . -170.76(16) ?
C9 C10 C12 C13 . . . . -43.7(2) ?
O1 C12 C13 C14 . . . . -139.05(17) ?
C10 C12 C13 C14 . . . . 43.7(2) ?
C12 C13 C14 C8 . . . . -51.8(2) ?
C22 C8 C14 C13 . . . . -64.00(17) ?
C9 C8 C14 C13 . . . . 58.68(17) ?
C7 C8 C14 C13 . . . . 175.90(13) ?
C5 C4 C16 O3 . . . . -44.3(2) ?
C15 C4 C16 O3 . . . . 72.8(2) ?
C3 C4 C16 O3 . . . . -167.17(17) ?
C5 C4 C16 C17 . . . . 136.89(15) ?
C15 C4 C16 C17 . . . . -105.98(16) ?
C3 C4 C16 C17 . . . . 14.00(16) ?
O3 C16 C17 C18 . . . . -168.41(17) ?
C4 C16 C17 C18 . . . . 10.40(18) ?
C16 C17 C18 C3 . . . . -30.53(18) ?
C2 C3 C18 C17 . . . . 168.76(16) ?
C4 C3 C18 C17 . . . . 39.89(17) ?
C6 C7 C19 O4 . . . . -2.7(2) ?
C8 C7 C19 O4 . . . . -130.07(17) ?
C6 C7 C19 C20 . . . . 178.29(14) ?
C8 C7 C19 C20 . . . . 50.95(19) ?
O4 C19 C20 C21 . . . . 130.42(18) ?
C7 C19 C20 C21 . . . . -50.6(2) ?
C19 C20 C21 C9 . . . . 52.75(19) ?
C10 C9 C21 C20 . . . . 174.89(13) ?
C8 C9 C21 C20 . . . . -58.71(17) ?

