# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_cu_2026343_0m
_database_code_depnum_ccdc_archive 'CCDC 2543521'
loop_
_audit_author_name
_audit_author_address
'Song Xiuqing'
;Bohai Rim Advanced Research Institute for Drug Discovery
China
;
_audit_update_record             
;
2026-05-18 deposited with the CCDC.	2026-05-31 downloaded from the CCDC.
;
_audit_creation_date             2026-05-12
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H32 O4'
_chemical_formula_sum            'C20 H32 O4'
_chemical_formula_weight         336.45
_chemical_absolute_configuration rm
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_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                   8.4246(6)
_cell_length_b                   6.8388(6)
_cell_length_c                   15.3165(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.462(7)
_cell_angle_gamma                90
_cell_volume                     879.77(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2092
_cell_measurement_temperature    170
_cell_measurement_theta_max      74.61
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1473 before and 0.0904 after correction.
The Ratio of minimum to maximum transmission is 0.7235.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6256
_diffrn_reflns_point_group_measured_fraction_full 0.842
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.987
_diffrn_reflns_theta_min         2.894
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.567
_reflns_Friedel_fraction_full    0.678
_reflns_Friedel_fraction_max     0.661
_reflns_number_gt                1902
_reflns_number_total             2779
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 516 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²+1.0987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H11C)=Sof(H11D)=Sof(O5)=Sof(H5)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(O4)=Sof(H4)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C3(H3), C13(H13), C16(H16), C6(H6), C18(H18)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C4(H4A,H4B), C15(H15A,H15B), C9(H9A,H9B), C8(H8A,H8B),
 C11(H11C,H11D), C11(H11A,H11B)
4.c Tetrahedral OH refined with riding coordinates:
 O5(H5)
4.d X=CH2 refined with riding coordinates:
 C12(H12A,H12B)
4.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
4.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.5920(4) 0.1119(6) 0.9176(3) 0.0560(12) Uani 1 1 d . . . . .
H2 H 0.613507 0.137218 0.970881 0.084 Uiso 1 1 calc R U . . .
O1 O 0.3894(5) 0.4042(7) 0.9198(3) 0.0574(12) Uani 1 1 d . . . . .
H1 H 0.419857 0.293880 0.938514 0.086 Uiso 1 1 calc R U . . .
O3 O 0.8795(5) 0.1332(8) 0.9856(3) 0.0637(13) Uani 1 1 d . . . . .
C7 C 0.7050(7) 0.8273(10) 0.6629(5) 0.0562(16) Uani 1 1 d . . . . .
H7 H 0.794108 0.910517 0.688926 0.067 Uiso 1 1 calc R U . . .
C3 C 0.4627(7) 0.4472(9) 0.8391(5) 0.0512(15) Uani 1 1 d . . . . .
H3 H 0.425389 0.348531 0.793876 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7166(6) 0.5111(9) 0.7657(4) 0.0501(15) Uani 1 1 d . . . . .
H13 H 0.682269 0.415114 0.718742 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4596(7) 0.7092(9) 0.7234(5) 0.0549(16) Uani 1 1 d . . . . .
C17 C 0.8660(6) 0.1887(8) 0.9108(5) 0.0492(14) Uani 1 1 d . . . . .
C16 C 1.0129(6) 0.2214(9) 0.8597(5) 0.0544(16) Uani 1 1 d . . . . .
H16 H 1.089142 0.303746 0.897014 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7645(8) 0.7295(11) 0.5809(5) 0.0616(17) Uani 1 1 d . . . . .
C2 C 0.6485(7) 0.4355(8) 0.8535(4) 0.0481(14) Uani 1 1 d . . . . .
C1 C 0.7059(7) 0.5583(9) 0.9324(5) 0.0520(16) Uani 1 1 d . . . . .
H1A H 0.667153 0.692623 0.924086 0.078 Uiso 1 1 calc R U . . .
H1B H 0.822577 0.558418 0.938624 0.078 Uiso 1 1 calc R U . . .
H1C H 0.665084 0.503050 0.985243 0.078 Uiso 1 1 calc R U . . .
C14 C 0.9013(6) 0.5209(9) 0.7699(5) 0.0532(16) Uani 1 1 d . . . . .
H14A H 0.932845 0.595111 0.718541 0.064 Uiso 1 1 calc R U . . .
H14B H 0.939713 0.594796 0.823046 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6439(7) 0.7067(9) 0.7382(5) 0.0515(15) Uani 1 1 d . . . . .
H6 H 0.666774 0.791484 0.790896 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6977(6) 0.2165(8) 0.8666(5) 0.0505(15) Uani 1 1 d . . . . .
H18 H 0.694363 0.153770 0.807519 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3968(7) 0.6470(9) 0.8108(5) 0.0539(15) Uani 1 1 d . . . . .
H4A H 0.428619 0.745076 0.856383 0.065 Uiso 1 1 calc R U . . .
H4B H 0.279051 0.641478 0.804356 0.065 Uiso 1 1 calc R U . . .
C15 C 0.9842(7) 0.3238(10) 0.7717(5) 0.0568(16) Uani 1 1 d . . . . .
H15A H 1.088553 0.341261 0.747225 0.068 Uiso 1 1 calc R U . . .
H15B H 0.920357 0.235079 0.731781 0.068 Uiso 1 1 calc R U . . .
C9 C 0.4321(7) 0.9233(10) 0.6989(5) 0.0645(19) Uani 1 1 d . . . . .
H9A H 0.444265 1.007843 0.751469 0.077 Uiso 1 1 calc R U . . .
H9B H 0.324394 0.942670 0.669540 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5614(7) 0.9689(10) 0.6360(5) 0.0616(18) Uani 1 1 d . . . . .
H8A H 0.595567 1.107094 0.641983 0.074 Uiso 1 1 calc R U . . .
H8B H 0.520512 0.945283 0.574598 0.074 Uiso 1 1 calc R U . . .
C19 C 1.0922(7) 0.0225(10) 0.8483(5) 0.0607(19) Uani 1 1 d . . . . .
H19A H 1.104211 -0.044904 0.904914 0.091 Uiso 1 1 calc R U . . .
H19B H 1.197182 0.041685 0.826291 0.091 Uiso 1 1 calc R U . . .
H19C H 1.025808 -0.056698 0.806476 0.091 Uiso 1 1 calc R U . . .
C11 C 0.8725(9) 0.8647(12) 0.5358(6) 0.071(2) Uani 1 1 d . . . . .
H11C H 0.816486 0.990466 0.524539 0.086 Uiso 0.554(11) 1 calc R U P A 2
H11D H 0.967737 0.891294 0.576038 0.086 Uiso 0.554(11) 1 calc R U P A 2
H11A H 0.893411 0.809850 0.477945 0.086 Uiso 0.446(11) 1 calc R U P A 1
H11B H 0.819979 0.993171 0.526109 0.086 Uiso 0.446(11) 1 calc R U P A 1
C12 C 0.7306(9) 0.5551(13) 0.5500(6) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.774538 0.511810 0.498071 0.091 Uiso 1 1 calc R U . . .
H12B H 0.662115 0.471673 0.579396 0.091 Uiso 1 1 calc R U . . .
C20 C 0.3896(8) 0.5791(11) 0.6477(5) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.417214 0.634092 0.591715 0.097 Uiso 1 1 calc R U . . .
H20B H 0.273561 0.573645 0.648680 0.097 Uiso 1 1 calc R U . . .
H20C H 0.433694 0.446855 0.654438 0.097 Uiso 1 1 calc R U . . .
O5 O 0.9236(12) 0.7944(18) 0.4555(7) 0.084(3) Uani 0.554(11) 1 d . . P A 2
H5 H 0.930150 0.671848 0.457302 0.127 Uiso 0.554(11) 1 calc R U P A 2
O4 O 1.0065(13) 0.887(2) 0.5829(10) 0.093(5) Uani 0.446(11) 1 d . . P A 1
H4 H 1.022313 1.007054 0.592537 0.140 Uiso 0.446(11) 1 calc R U P A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 H2 0.8400 . ?
O2 C18 1.422(8) . ?
O1 H1 0.8400 . ?
O1 C3 1.454(8) . ?
O3 C17 1.204(8) . ?
C7 H7 1.0000 . ?
C7 C10 1.540(10) . ?
C7 C6 1.539(10) . ?
C7 C8 1.579(9) . ?
C3 H3 1.0000 . ?
C3 C2 1.566(8) . ?
C3 C4 1.525(8) . ?
C13 H13 1.0000 . ?
C13 C2 1.590(9) . ?
C13 C14 1.554(7) . ?
C13 C6 1.517(8) . ?
C5 C6 1.552(8) . ?
C5 C4 1.537(10) . ?
C5 C9 1.524(9) . ?
C5 C20 1.542(9) . ?
C17 C16 1.532(9) . ?
C17 C18 1.534(7) . ?
C16 H16 1.0000 . ?
C16 C15 1.520(10) . ?
C16 C19 1.532(9) . ?
C10 C11 1.503(11) . ?
C10 C12 1.307(11) . ?
C2 C1 1.519(9) . ?
C2 C18 1.563(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.517(8) . ?
C6 H6 1.0000 . ?
C18 H18 1.0000 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.541(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 O5 1.418(13) . ?
C11 O4 1.301(14) . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O5 H5 0.8400 . ?
O4 H4 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O2 H2 109.5 . . ?
C3 O1 H1 109.5 . . ?
C10 C7 H7 106.9 . . ?
C10 C7 C8 110.2(6) . . ?
C6 C7 H7 106.9 . . ?
C6 C7 C10 121.8(6) . . ?
C6 C7 C8 103.3(5) . . ?
C8 C7 H7 106.9 . . ?
O1 C3 H3 108.7 . . ?
O1 C3 C2 110.8(5) . . ?
O1 C3 C4 104.7(5) . . ?
C2 C3 H3 108.7 . . ?
C4 C3 H3 108.7 . . ?
C4 C3 C2 115.1(5) . . ?
C2 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
C14 C13 C2 113.9(5) . . ?
C6 C13 H13 106.9 . . ?
C6 C13 C2 110.9(5) . . ?
C6 C13 C14 110.8(5) . . ?
C4 C5 C6 106.1(5) . . ?
C4 C5 C20 111.0(5) . . ?
C9 C5 C6 100.3(5) . . ?
C9 C5 C4 115.1(6) . . ?
C9 C5 C20 109.1(6) . . ?
C20 C5 C6 115.0(6) . . ?
O3 C17 C16 120.8(5) . . ?
O3 C17 C18 118.3(6) . . ?
C16 C17 C18 120.8(6) . . ?
C17 C16 H16 107.4 . . ?
C17 C16 C19 107.8(5) . . ?
C15 C16 C17 116.2(5) . . ?
C15 C16 H16 107.4 . . ?
C15 C16 C19 110.4(6) . . ?
C19 C16 H16 107.4 . . ?
C11 C10 C7 110.8(6) . . ?
C12 C10 C7 128.0(7) . . ?
C12 C10 C11 121.2(8) . . ?
C3 C2 C13 106.6(5) . . ?
C1 C2 C3 109.7(5) . . ?
C1 C2 C13 112.3(5) . . ?
C1 C2 C18 111.3(5) . . ?
C18 C2 C3 108.7(4) . . ?
C18 C2 C13 108.1(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C13 114.8(5) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C7 C6 C5 105.9(5) . . ?
C7 C6 H6 103.8 . . ?
C13 C6 C7 121.9(6) . . ?
C13 C6 C5 115.4(5) . . ?
C13 C6 H6 103.8 . . ?
C5 C6 H6 103.8 . . ?
O2 C18 C17 107.0(5) . . ?
O2 C18 C2 112.4(5) . . ?
O2 C18 H18 107.8 . . ?
C17 C18 C2 113.7(4) . . ?
C17 C18 H18 107.8 . . ?
C2 C18 H18 107.8 . . ?
C3 C4 C5 110.7(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C16 C15 H15A 107.9 . . ?
C16 C15 H15B 107.9 . . ?
C14 C15 C16 117.8(6) . . ?
C14 C15 H15A 107.9 . . ?
C14 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C5 C9 H9A 110.9 . . ?
C5 C9 H9B 110.9 . . ?
C5 C9 C8 104.3(6) . . ?
H9A C9 H9B 108.9 . . ?
C8 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
C7 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
C9 C8 C7 106.1(6) . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C11 H11C 108.5 . . ?
C10 C11 H11D 108.5 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11C C11 H11D 107.5 . . ?
H11A C11 H11B 108.1 . . ?
O5 C11 C10 115.2(8) . . ?
O5 C11 H11C 108.5 . . ?
O5 C11 H11D 108.5 . . ?
O4 C11 C10 110.4(9) . . ?
O4 C11 H11A 109.6 . . ?
O4 C11 H11B 109.6 . . ?
C10 C12 H12A 120.0 . . ?
C10 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C5 C20 H20A 109.5 . . ?
C5 C20 H20B 109.5 . . ?
C5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 O5 H5 109.5 . . ?
C11 O4 H4 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C2 C13 -172.9(5) . . . . ?
O1 C3 C2 C1 -51.0(6) . . . . ?
O1 C3 C2 C18 70.8(7) . . . . ?
O1 C3 C4 C5 -177.8(4) . . . . ?
O3 C17 C16 C15 -170.0(6) . . . . ?
O3 C17 C16 C19 65.6(8) . . . . ?
O3 C17 C18 O2 -17.5(7) . . . . ?
O3 C17 C18 C2 107.2(7) . . . . ?
C7 C10 C11 O5 -175.1(7) . . . . ?
C7 C10 C11 O4 69.6(11) . . . . ?
C3 C2 C18 O2 -39.1(7) . . . . ?
C3 C2 C18 C17 -160.8(6) . . . . ?
C13 C2 C18 O2 -154.4(5) . . . . ?
C13 C2 C18 C17 83.9(6) . . . . ?
C13 C14 C15 C16 -83.6(7) . . . . ?
C5 C9 C8 C7 -28.2(7) . . . . ?
C17 C16 C15 C14 55.0(7) . . . . ?
C16 C17 C18 O2 159.6(5) . . . . ?
C16 C17 C18 C2 -75.7(8) . . . . ?
C10 C7 C6 C13 35.7(8) . . . . ?
C10 C7 C6 C5 -98.9(6) . . . . ?
C10 C7 C8 C9 133.1(6) . . . . ?
C2 C3 C4 C5 60.3(7) . . . . ?
C2 C13 C14 C15 70.4(8) . . . . ?
C2 C13 C6 C7 171.4(5) . . . . ?
C2 C13 C6 C5 -57.9(7) . . . . ?
C1 C2 C18 O2 81.8(6) . . . . ?
C1 C2 C18 C17 -39.9(8) . . . . ?
C14 C13 C2 C3 176.7(5) . . . . ?
C14 C13 C2 C1 56.5(6) . . . . ?
C14 C13 C2 C18 -66.6(6) . . . . ?
C14 C13 C6 C7 43.9(8) . . . . ?
C14 C13 C6 C5 174.6(6) . . . . ?
C6 C7 C10 C11 -158.1(6) . . . . ?
C6 C7 C10 C12 22.4(10) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C6 C13 C2 C3 50.9(6) . . . . ?
C6 C13 C2 C1 -69.3(6) . . . . ?
C6 C13 C2 C18 167.6(4) . . . . ?
C6 C13 C14 C15 -163.8(6) . . . . ?
C6 C5 C4 C3 -57.1(6) . . . . ?
C6 C5 C9 C8 42.9(7) . . . . ?
C18 C17 C16 C15 13.0(8) . . . . ?
C18 C17 C16 C19 -111.5(6) . . . . ?
C4 C3 C2 C13 -54.3(7) . . . . ?
C4 C3 C2 C1 67.5(7) . . . . ?
C4 C3 C2 C18 -170.6(6) . . . . ?
C4 C5 C6 C7 -162.9(5) . . . . ?
C4 C5 C6 C13 59.1(7) . . . . ?
C4 C5 C9 C8 156.3(5) . . . . ?
C9 C5 C6 C7 -42.8(7) . . . . ?
C9 C5 C6 C13 179.2(6) . . . . ?
C9 C5 C4 C3 -167.0(5) . . . . ?
C8 C7 C10 C11 80.8(7) . . . . ?
C8 C7 C10 C12 -98.7(8) . . . . ?
C8 C7 C6 C13 160.0(5) . . . . ?
C8 C7 C6 C5 25.4(7) . . . . ?
C19 C16 C15 C14 178.1(5) . . . . ?
C12 C10 C11 O5 4.4(11) . . . . ?
C12 C10 C11 O4 -110.9(11) . . . . ?
C20 C5 C6 C7 74.0(7) . . . . ?
C20 C5 C6 C13 -64.0(8) . . . . ?
C20 C5 C4 C3 68.5(6) . . . . ?
C20 C5 C9 C8 -78.2(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
