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

data_chy_5b
_database_code_depnum_ccdc_archive 'CCDC 2091018'
loop_
_audit_author_name
_audit_author_address
'Hai-Yan Cao'
;Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College
China
;
_audit_update_record             
;
2021-06-19 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 O8'
_chemical_formula_sum            'C26 H30 O8'
_chemical_formula_weight         470.50
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2609(2)
_cell_length_b                   12.1917(4)
_cell_length_c                   12.2211(3)
_cell_angle_alpha                114.996(2)
_cell_angle_beta                 97.054(2)
_cell_angle_gamma                107.271(2)
_cell_volume                     1144.02(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11371
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2180
_cell_measurement_theta_min      4.1520
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13307
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.487
_diffrn_reflns_theta_min         4.166
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  80.00   0.50    0.05    --   47.70  60.00  84.00   96
  2  ω     83.00 113.00   0.50    0.05    --   47.70  60.00  84.00   60
  3  ω     91.00 162.00   0.50    0.05    --  103.25  60.00  84.00  142
  4  ω    101.00 178.00   0.50    0.05    --  103.25  30.00  30.00  154
  5  ω    101.00 169.00   0.50    0.05    --  103.25  30.00-150.00  136
  6  ω     55.00  91.00   0.50    0.05    --  103.25 -94.00-180.00   72
  7  ω     32.00  97.00   0.50    0.05    --  103.25-125.00-150.00  130
  8  ω     20.00  86.00   0.50    0.05    --   47.70-125.00 -60.00  132
  9  ω     32.00  60.00   0.50    0.05    --  103.25-125.00 -60.00   56
 10  ω     79.00 110.00   0.50    0.05    --  103.25-125.00 -60.00   62
 11  ω     69.00 111.00   0.50    0.05    --  103.25-125.00 -30.00   84
 12  ω     39.00 109.00   0.50    0.05    --  103.25-125.00  30.00  140
 13  ω     40.00  75.00   0.50    0.05    --  103.25 -94.00 120.00   70
 14  ω     58.00  83.00   0.50    0.05    --  103.25 -94.00  60.00   50
 15  ω     53.00  91.00   0.50    0.05    --  103.25 -94.00   0.00   76
 16  ω    -24.00  63.00   0.50    0.05    --   47.70 -60.00 -55.00  174
 17  ω     41.00  75.00   0.50    0.05    --  103.25 -61.00-180.00   68
 18  ω     32.00  72.00   0.50    0.05    --  103.25 -60.00 -55.00   80
 19  ω     99.00 138.00   0.50    0.05    --  103.25 125.00  90.00   78
 20  ω    -59.00 -34.00   0.50    0.05    --  -47.70  60.00  84.00   50
 21  ω    -16.00  19.00   0.50    0.05    --  -47.70  60.00  84.00   70
 22  ω    -58.00 -29.00   0.50    0.05    -- -101.00 125.00  90.00   58
 23  ω   -112.00 -28.00   0.50    0.05    -- -101.00 125.00  30.00  168
 24  ω   -111.00 -85.00   0.50    0.05    -- -101.00 125.00  90.00   52
 25  ω   -108.00 -29.00   0.50    0.05    -- -101.00 110.00 105.94  158
 26  ω    -87.00 -59.00   0.50    0.05    --  -47.70 125.00  30.00   56
 27  ω    -53.00 -19.00   0.50    0.05    --  -47.70 125.00  30.00   68
 28  ω    -23.00   4.00   0.50    0.05    --  -47.70  19.00-120.00   54
 29  ω    -91.00 -65.00   0.50    0.05    -- -101.00  77.00 -30.00   52
 30  ω    -64.00 -38.00   0.50    0.05    -- -101.00  60.00  84.00   52
 31  ω    -99.00 -28.00   0.50    0.05    -- -101.00  77.00 -90.00  142
 32  ω    -85.00 -58.00   0.50    0.05    -- -101.00  77.00 -60.00   54
 33  ω   -171.00-136.00   0.50    0.05    -- -101.00 -45.00-180.00   70
 34  ω   -119.00 -33.00   0.50    0.05    --  -47.70 -60.00 -55.00  172
 35  ω   -171.00 -85.00   0.50    0.05    -- -101.00 -61.00  30.00  172
 36  ω   -167.00 -85.00   0.50    0.05    -- -101.00 -60.00 -55.00  164
 37  ω   -118.00 -81.00   0.50    0.05    --  -47.70-125.00  60.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1336134000
_diffrn_orient_matrix_UB_12      -0.1307825000
_diffrn_orient_matrix_UB_13      -0.0996004000
_diffrn_orient_matrix_UB_21      0.1204415000
_diffrn_orient_matrix_UB_22      -0.0651730000
_diffrn_orient_matrix_UB_23      -0.0248850000
_diffrn_orient_matrix_UB_31      -0.0266564000
_diffrn_orient_matrix_UB_32      -0.0390691000
_diffrn_orient_matrix_UB_33      0.1026651000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4165
_reflns_number_total             4477
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+0.4192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C10(H10), C1(H1), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C23(H23A,H23B), C27(H27A,H27B), C24(H24A,H24B)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C19(H19A,H19B,H19C), C32(H32A,H32B,
 H32C), C28(H28A,H28B,H28C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O18 O 0.46108(11) 0.17652(8) 0.12443(8) 0.0215(2) Uani 1 1 d . . . . .
O29 O 0.81540(11) 0.59477(9) -0.10978(8) 0.0220(2) Uani 1 1 d . . . . .
O22 O 0.38260(11) 0.54233(9) 0.42488(8) 0.0228(2) Uani 1 1 d . . . . .
O33 O 0.63157(11) 0.45435(9) -0.01612(8) 0.0239(2) Uani 1 1 d . . . . .
O17 O 0.72274(11) 0.34757(9) 0.12486(9) 0.0236(2) Uani 1 1 d . . . . .
O20 O 0.29187(11) 0.29070(9) 0.29935(8) 0.0229(2) Uani 1 1 d . . . . .
O31 O 0.99548(11) 0.86677(9) 0.06571(9) 0.0238(2) Uani 1 1 d . . . . .
O34 O 0.95455(12) 0.95851(9) 0.29418(9) 0.0259(2) Uani 1 1 d . . . . .
C2 C 0.81520(14) 0.75093(12) 0.27265(11) 0.0166(2) Uani 1 1 d . . . . .
C5 C 0.82808(14) 0.64835(12) 0.01582(11) 0.0181(2) Uani 1 1 d . . . . .
C7 C 0.75141(14) 0.61999(12) 0.19769(11) 0.0165(2) Uani 1 1 d . . . . .
C12 C 0.63333(14) 0.73919(11) 0.40441(11) 0.0169(2) Uani 1 1 d . . . . .
H12 H 0.628544 0.777566 0.493501 0.020 Uiso 1 1 calc R U . . .
C16 C 0.63970(14) 0.39422(12) 0.18439(11) 0.0180(2) Uani 1 1 d . . . . .
C10 C 0.77025(14) 0.59425(12) 0.39728(11) 0.0178(2) Uani 1 1 d . . . . .
H10 H 0.780686 0.532597 0.428716 0.021 Uiso 1 1 calc R U . . .
C15 C 0.49661(14) 0.30862(12) 0.19361(11) 0.0183(2) Uani 1 1 d . . . . .
C6 C 0.73040(14) 0.56269(12) 0.05960(11) 0.0175(2) Uani 1 1 d . . . . .
C13 C 0.46442(14) 0.50307(12) 0.35980(11) 0.0182(2) Uani 1 1 d . . . . .
C4 C 0.90757(15) 0.77846(12) 0.09475(12) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.89520(14) 0.83991(12) 0.22666(11) 0.0180(2) Uani 1 1 d . . . . .
C8 C 0.68836(14) 0.53949(12) 0.25652(11) 0.0170(2) Uani 1 1 d . . . . .
C1 C 0.80811(14) 0.80011(12) 0.40615(11) 0.0167(2) Uani 1 1 d . . . . .
H1 H 0.854778 0.898122 0.456609 0.020 Uiso 1 1 calc R U . . .
C9 C 0.60931(14) 0.59569(12) 0.35859(11) 0.0171(2) Uani 1 1 d . . . . .
C11 C 0.88879(14) 0.73476(12) 0.46460(11) 0.0177(2) Uani 1 1 d . . . . .
H11 H 0.891556 0.773132 0.555486 0.021 Uiso 1 1 calc R U . . .
C26 C 0.51010(14) 0.75938(12) 0.32822(11) 0.0194(3) Uani 1 1 d . . . . .
H26A H 0.409068 0.731297 0.347486 0.023 Uiso 1 1 calc R U . . .
H26B H 0.492843 0.701944 0.237446 0.023 Uiso 1 1 calc R U . . .
C23 C 1.05804(15) 0.75460(12) 0.45824(12) 0.0205(3) Uani 1 1 d . . . . .
H23A H 1.056788 0.713684 0.368628 0.025 Uiso 1 1 calc R U . . .
H23B H 1.121400 0.849873 0.496952 0.025 Uiso 1 1 calc R U . . .
C14 C 0.41729(14) 0.35727(12) 0.27667(11) 0.0185(3) Uani 1 1 d . . . . .
C21 C 0.20518(16) 0.15167(12) 0.21708(12) 0.0234(3) Uani 1 1 d . . . . .
H21A H 0.179904 0.133722 0.129411 0.035 Uiso 1 1 calc R U . . .
H21B H 0.107230 0.122947 0.238433 0.035 Uiso 1 1 calc R U . . .
H21C H 0.269537 0.103923 0.227511 0.035 Uiso 1 1 calc R U . . .
C27 C 0.55420(16) 0.90061(13) 0.35319(13) 0.0236(3) Uani 1 1 d . . . . .
H27A H 0.584560 0.960161 0.445114 0.028 Uiso 1 1 calc R U . . .
H27B H 0.646608 0.925293 0.322830 0.028 Uiso 1 1 calc R U . . .
C30 C 0.87870(15) 0.49464(13) -0.15832(12) 0.0234(3) Uani 1 1 d . . . . .
H30A H 0.854885 0.456677 -0.250075 0.035 Uiso 1 1 calc R U . . .
H30B H 0.830865 0.425628 -0.137234 0.035 Uiso 1 1 calc R U . . .
H30C H 0.993334 0.533630 -0.120588 0.035 Uiso 1 1 calc R U . . .
C19 C 0.41179(16) 0.12527(13) -0.01015(12) 0.0254(3) Uani 1 1 d . . . . .
H19A H 0.433205 0.045842 -0.052411 0.038 Uiso 1 1 calc R U . . .
H19B H 0.470239 0.191328 -0.031337 0.038 Uiso 1 1 calc R U . . .
H19C H 0.298448 0.103841 -0.038109 0.038 Uiso 1 1 calc R U . . .
C32 C 1.09184(18) 0.82529(14) -0.01565(14) 0.0303(3) Uani 1 1 d . . . . .
H32A H 1.025974 0.771769 -0.103452 0.045 Uiso 1 1 calc R U . . .
H32B H 1.138889 0.773347 0.007863 0.045 Uiso 1 1 calc R U . . .
H32C H 1.175786 0.902717 -0.006366 0.045 Uiso 1 1 calc R U . . .
C24 C 1.13894(17) 0.69730(15) 0.52407(13) 0.0276(3) Uani 1 1 d . . . . .
H24A H 1.082017 0.600726 0.480095 0.033 Uiso 1 1 calc R U . . .
H24B H 1.248077 0.716304 0.517252 0.033 Uiso 1 1 calc R U . . .
C28 C 0.41810(18) 0.91813(16) 0.28781(15) 0.0336(3) Uani 1 1 d . . . . .
H28A H 0.385490 0.857322 0.197078 0.050 Uiso 1 1 calc R U . . .
H28B H 0.452520 1.008578 0.302428 0.050 Uiso 1 1 calc R U . . .
H28C H 0.328895 0.899725 0.321938 0.050 Uiso 1 1 calc R U . . .
C25 C 1.1446(2) 0.7515(2) 0.66240(15) 0.0475(5) Uani 1 1 d . . . . .
H25A H 1.038452 0.716093 0.669468 0.071 Uiso 1 1 calc R U . . .
H25B H 1.183138 0.847466 0.703351 0.071 Uiso 1 1 calc R U . . .
H25C H 1.215849 0.725821 0.703564 0.071 Uiso 1 1 calc R U . . .


_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
O18 C15 1.3723(15) . ?
O18 C19 1.4428(16) . ?
O29 C5 1.3636(14) . ?
O29 C30 1.4437(15) . ?
O22 C13 1.2155(15) . ?
O33 C6 1.2165(15) . ?
O17 C16 1.2213(15) . ?
O20 C14 1.3394(15) . ?
O20 C21 1.4428(15) . ?
O31 C4 1.3495(15) . ?
O31 C32 1.4497(15) . ?
O34 C3 1.2173(15) . ?
C2 C7 1.3446(17) . ?
C2 C3 1.4772(17) . ?
C2 C1 1.4995(16) . ?
C5 C6 1.4918(17) . ?
C5 C4 1.3519(18) . ?
C7 C6 1.4888(16) . ?
C7 C8 1.4765(17) . ?
C12 H12 1.0000 . ?
C12 C1 1.5609(16) . ?
C12 C9 1.5278(16) . ?
C12 C26 1.5263(17) . ?
C16 C15 1.4741(17) . ?
C16 C8 1.4919(17) . ?
C10 H10 1.0000 . ?
C10 C8 1.5455(16) . ?
C10 C9 1.5148(16) . ?
C10 C11 1.5123(17) . ?
C15 C14 1.3619(17) . ?
C13 C9 1.4817(17) . ?
C13 C14 1.5121(17) . ?
C4 C3 1.4996(16) . ?
C8 C9 1.5366(16) . ?
C1 H1 1.0000 . ?
C1 C11 1.5514(16) . ?
C11 H11 1.0000 . ?
C11 C23 1.5304(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.5272(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5278(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5263(19) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.520(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
C15 O18 C19 114.19(9) . . ?
C5 O29 C30 115.79(9) . . ?
C14 O20 C21 120.78(10) . . ?
C4 O31 C32 116.95(10) . . ?
C7 C2 C3 121.23(11) . . ?
C7 C2 C1 116.36(10) . . ?
C3 C2 C1 122.32(10) . . ?
O29 C5 C6 117.43(10) . . ?
C4 C5 O29 121.29(11) . . ?
C4 C5 C6 120.59(11) . . ?
C2 C7 C6 120.24(11) . . ?
C2 C7 C8 116.82(11) . . ?
C8 C7 C6 122.57(10) . . ?
C1 C12 H12 107.8 . . ?
C9 C12 H12 107.8 . . ?
C9 C12 C1 101.57(9) . . ?
C26 C12 H12 107.8 . . ?
C26 C12 C1 116.76(10) . . ?
C26 C12 C9 114.47(10) . . ?
O17 C16 C15 120.57(11) . . ?
O17 C16 C8 120.22(11) . . ?
C15 C16 C8 119.06(10) . . ?
C8 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C8 60.27(7) . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C8 115.40(10) . . ?
C11 C10 C9 107.59(10) . . ?
O18 C15 C16 115.06(10) . . ?
C14 C15 O18 122.26(11) . . ?
C14 C15 C16 122.19(11) . . ?
O33 C6 C5 120.51(11) . . ?
O33 C6 C7 122.36(11) . . ?
C7 C6 C5 116.96(10) . . ?
O22 C13 C9 121.23(11) . . ?
O22 C13 C14 119.86(11) . . ?
C9 C13 C14 118.91(10) . . ?
O31 C4 C5 126.32(11) . . ?
O31 C4 C3 112.99(10) . . ?
C5 C4 C3 120.58(11) . . ?
O34 C3 C2 121.70(11) . . ?
O34 C3 C4 120.77(11) . . ?
C2 C3 C4 117.47(10) . . ?
C7 C8 C16 119.31(10) . . ?
C7 C8 C10 117.18(10) . . ?
C7 C8 C9 116.73(10) . . ?
C16 C8 C10 111.34(10) . . ?
C16 C8 C9 118.62(10) . . ?
C9 C8 C10 58.88(7) . . ?
C2 C1 C12 108.47(9) . . ?
C2 C1 H1 112.7 . . ?
C2 C1 C11 107.89(9) . . ?
C12 C1 H1 112.7 . . ?
C11 C1 C12 101.67(9) . . ?
C11 C1 H1 112.7 . . ?
C12 C9 C8 115.25(10) . . ?
C10 C9 C12 106.78(10) . . ?
C10 C9 C8 60.85(8) . . ?
C13 C9 C12 120.42(10) . . ?
C13 C9 C10 121.70(10) . . ?
C13 C9 C8 117.53(10) . . ?
C10 C11 C1 102.03(9) . . ?
C10 C11 H11 107.7 . . ?
C10 C11 C23 116.13(10) . . ?
C1 C11 H11 107.7 . . ?
C23 C11 C1 115.19(10) . . ?
C23 C11 H11 107.7 . . ?
C12 C26 H26A 108.7 . . ?
C12 C26 H26B 108.7 . . ?
C12 C26 C27 114.39(10) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C11 C23 H23A 108.7 . . ?
C11 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C11 114.28(11) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
O20 C14 C15 128.24(11) . . ?
O20 C14 C13 109.61(10) . . ?
C15 C14 C13 122.15(11) . . ?
O20 C21 H21A 109.5 . . ?
O20 C21 H21B 109.5 . . ?
O20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 111.88(12) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
O29 C30 H30A 109.5 . . ?
O29 C30 H30B 109.5 . . ?
O29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O31 C32 H32A 109.5 . . ?
O31 C32 H32B 109.5 . . ?
O31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.22(11) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O18 C15 C14 O20 -4.6(2) . . . . ?
O18 C15 C14 C13 175.37(10) . . . . ?
O29 C5 C6 O33 -7.63(17) . . . . ?
O29 C5 C6 C7 176.90(10) . . . . ?
O29 C5 C4 O31 -7.5(2) . . . . ?
O29 C5 C4 C3 168.40(10) . . . . ?
O22 C13 C9 C12 -19.26(18) . . . . ?
O22 C13 C9 C10 119.86(13) . . . . ?
O22 C13 C9 C8 -169.02(11) . . . . ?
O22 C13 C14 O20 -6.16(16) . . . . ?
O22 C13 C14 C15 173.90(12) . . . . ?
O17 C16 C15 O18 -4.29(17) . . . . ?
O17 C16 C15 C14 167.82(12) . . . . ?
O17 C16 C8 C7 43.75(17) . . . . ?
O17 C16 C8 C10 -97.66(13) . . . . ?
O17 C16 C8 C9 -162.89(11) . . . . ?
O31 C4 C3 O34 3.26(17) . . . . ?
O31 C4 C3 C2 -173.98(10) . . . . ?
C2 C7 C6 O33 -155.37(12) . . . . ?
C2 C7 C6 C5 20.00(16) . . . . ?
C2 C7 C8 C16 -170.34(11) . . . . ?
C2 C7 C8 C10 -31.10(15) . . . . ?
C2 C7 C8 C9 35.82(15) . . . . ?
C2 C1 C11 C10 -71.27(11) . . . . ?
C2 C1 C11 C23 55.45(13) . . . . ?
C5 C4 C3 O34 -173.15(12) . . . . ?
C5 C4 C3 C2 9.60(17) . . . . ?
C7 C2 C3 O34 -179.33(12) . . . . ?
C7 C2 C3 C4 -2.11(17) . . . . ?
C7 C2 C1 C12 -52.98(14) . . . . ?
C7 C2 C1 C11 56.40(14) . . . . ?
C7 C8 C9 C12 -11.18(15) . . . . ?
C7 C8 C9 C10 -107.06(12) . . . . ?
C7 C8 C9 C13 140.12(11) . . . . ?
C12 C1 C11 C10 42.72(10) . . . . ?
C12 C1 C11 C23 169.44(10) . . . . ?
C12 C26 C27 C28 -172.53(11) . . . . ?
C16 C15 C14 O20 -176.10(11) . . . . ?
C16 C15 C14 C13 3.83(19) . . . . ?
C16 C8 C9 C12 -165.21(10) . . . . ?
C16 C8 C9 C10 98.91(12) . . . . ?
C16 C8 C9 C13 -13.91(16) . . . . ?
C10 C8 C9 C12 95.88(11) . . . . ?
C10 C8 C9 C13 -112.82(12) . . . . ?
C10 C11 C23 C24 -64.72(14) . . . . ?
C15 C16 C8 C7 -140.68(11) . . . . ?
C15 C16 C8 C10 77.90(13) . . . . ?
C15 C16 C8 C9 12.67(16) . . . . ?
C6 C5 C4 O31 -177.76(11) . . . . ?
C6 C5 C4 C3 -1.85(18) . . . . ?
C6 C7 C8 C16 16.57(17) . . . . ?
C6 C7 C8 C10 155.81(10) . . . . ?
C6 C7 C8 C9 -137.27(11) . . . . ?
C4 C5 C6 O33 162.98(12) . . . . ?
C4 C5 C6 C7 -12.49(17) . . . . ?
C3 C2 C7 C6 -12.64(17) . . . . ?
C3 C2 C7 C8 174.10(11) . . . . ?
C3 C2 C1 C12 130.26(11) . . . . ?
C3 C2 C1 C11 -120.36(12) . . . . ?
C8 C7 C6 O33 17.49(18) . . . . ?
C8 C7 C6 C5 -167.13(11) . . . . ?
C8 C16 C15 O18 -179.84(10) . . . . ?
C8 C16 C15 C14 -7.73(18) . . . . ?
C8 C10 C9 C12 -110.00(10) . . . . ?
C8 C10 C9 C13 106.12(12) . . . . ?
C8 C10 C11 C1 38.30(12) . . . . ?
C8 C10 C11 C23 -87.81(13) . . . . ?
C1 C2 C7 C6 170.57(10) . . . . ?
C1 C2 C7 C8 -2.69(16) . . . . ?
C1 C2 C3 O34 -2.72(18) . . . . ?
C1 C2 C3 C4 174.49(10) . . . . ?
C1 C12 C9 C10 26.78(11) . . . . ?
C1 C12 C9 C13 171.22(10) . . . . ?
C1 C12 C9 C8 -38.37(12) . . . . ?
C1 C12 C26 C27 -47.92(14) . . . . ?
C1 C11 C23 C24 176.12(10) . . . . ?
C9 C12 C1 C2 70.80(11) . . . . ?
C9 C12 C1 C11 -42.75(11) . . . . ?
C9 C12 C26 C27 -166.37(10) . . . . ?
C9 C10 C8 C7 106.29(11) . . . . ?
C9 C10 C8 C16 -111.39(11) . . . . ?
C9 C10 C11 C1 -26.53(11) . . . . ?
C9 C10 C11 C23 -152.64(10) . . . . ?
C9 C13 C14 O20 174.75(10) . . . . ?
C9 C13 C14 C15 -5.19(17) . . . . ?
C11 C10 C8 C7 9.74(15) . . . . ?
C11 C10 C8 C16 152.06(10) . . . . ?
C11 C10 C8 C9 -96.55(11) . . . . ?
C11 C10 C9 C12 -0.30(12) . . . . ?
C11 C10 C9 C13 -144.18(11) . . . . ?
C11 C10 C9 C8 109.70(10) . . . . ?
C11 C23 C24 C25 -57.27(17) . . . . ?
C26 C12 C1 C2 -54.42(13) . . . . ?
C26 C12 C1 C11 -167.98(10) . . . . ?
C26 C12 C9 C10 153.51(10) . . . . ?
C26 C12 C9 C13 -62.04(14) . . . . ?
C26 C12 C9 C8 88.36(12) . . . . ?
C14 C13 C9 C12 159.81(10) . . . . ?
C14 C13 C9 C10 -61.06(15) . . . . ?
C14 C13 C9 C8 10.06(16) . . . . ?
C21 O20 C14 C15 -11.64(19) . . . . ?
C21 O20 C14 C13 168.43(10) . . . . ?
C30 O29 C5 C6 -68.79(14) . . . . ?
C30 O29 C5 C4 120.67(13) . . . . ?
C19 O18 C15 C16 -68.58(14) . . . . ?
C19 O18 C15 C14 119.32(13) . . . . ?
C32 O31 C4 C5 -39.66(18) . . . . ?
C32 O31 C4 C3 144.16(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.563
