# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_exp_5700_auto
_database_code_depnum_ccdc_archive 'CCDC 2390628'
loop_
_audit_author_name
_audit_author_address
'Bin Chen'
;Sichuan Normal University
China
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2024-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 O2'
_chemical_formula_sum            'C20 H22 O2'
_chemical_formula_weight         294.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.3649(4)
_cell_length_b                   5.54250(10)
_cell_length_c                   17.0356(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.075(2)
_cell_angle_gamma                90
_cell_volume                     1642.33(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10235
_cell_measurement_temperature    295.70(10)
_cell_measurement_theta_max      76.7280
_cell_measurement_theta_min      2.5360
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.927
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.70(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  65.00   0.50    0.05    --  106.81 -57.00-150.00   50
  2  ω     97.00 178.00   0.50    0.05    --  106.81  85.00 -46.00  162
  3  ω     94.00 174.00   0.50    0.05    --  106.81  49.00 101.00  160
  4  ω     42.00  91.00   0.50    0.05    --  106.81 -92.00  95.00   98
  5  ω     35.00  68.00   0.50    0.05    --  106.81 -57.00  30.00   66
  6  ω     34.00  65.00   0.50    0.05    --  106.81 -57.00-120.00   62
  7  ω     37.00 107.00   0.50    0.05    --   47.63  49.00 101.00  140
  8  ω    -12.00  25.00   0.50    0.05    --  -47.63  19.00-150.00   74
  9  ω    -64.00 -39.00   0.50    0.05    -- -102.00  57.00-120.00   50
 10  ω    -62.00 -32.00   0.50    0.05    -- -102.00  57.00 -60.00   60
 11  ω   -112.00 -86.00   0.50    0.05    --  -47.63-125.00   0.00   52
 12  ω   -119.00 -89.00   0.50    0.05    --  -47.63-125.00 120.00   60
 13  ω    -39.00  20.00   0.50    0.05    --  -47.63  37.00-150.00  118
 14  ω    -13.00  14.00   0.50    0.05    --  -47.63  19.00-180.00   54
 15  ω    -23.00  63.00   0.50    0.05    --   47.63 -57.00 -30.00  172
 16  ω     66.00  95.00   0.50    0.05    --   47.63-125.00  30.00   58
 17  ω    -64.00 -38.00   0.50    0.05    -- -102.00  57.00 -30.00   52
 18  ω    -60.00 -34.00   0.50    0.05    -- -102.00  57.00 150.00   52
 19  ω   -114.00 -73.00   0.50    0.05    -- -102.00 125.00-150.00   82
 20  ω   -169.00-116.00   0.50    0.05    -- -102.00 -57.00 -60.00  106
 21  ω   -174.00-148.00   0.50    0.05    -- -102.00 -99.00  30.00   52
 22  ω   -130.00 -97.00   0.50    0.05    -- -102.00 -99.00  30.00   66
 23  ω   -134.00-105.00   0.50    0.05    -- -102.00 -37.00-120.00   58
 24  ω    -63.00 -31.00   0.50    0.05    -- -102.00 125.00   0.00   64
 25  ω   -172.00 -83.00   0.50    0.05    -- -102.00 -77.00  90.00  178
 26  ω   -116.00 -90.00   0.50    0.05    -- -102.00 125.00   0.00   52
 27  ω   -175.00-149.00   0.50    0.05    -- -102.00 -37.00-120.00   52
 28  ω    111.00 143.00   0.50    0.05    --  106.81  19.00-180.00   64
 29  ω     48.00 117.00   0.50    0.05    --  106.81-125.00   0.00  138
 30  ω     45.00  77.00   0.50    0.05    --  106.81 -99.00-180.00   64
 31  ω     37.00 105.00   0.50    0.05    --  106.81 -99.00  30.00  136
 32  ω     37.00  63.00   0.50    0.05    --  106.81-125.00  30.00   52
 33  ω     69.00 117.00   0.50    0.05    --  106.81-125.00-180.00   96
 34  ω     44.00  84.00   0.50    0.05    --  106.81 -99.00 -60.00   80
 35  ω     39.00  65.00   0.50    0.05    --  106.81 -57.00-180.00   52
 36  ω     75.00 114.00   0.50    0.05    --  106.81-125.00  30.00   78
 37  ω     35.00  61.00   0.50    0.05    --  106.81-125.00-180.00   52
 38  ω     78.00 107.00   0.50    0.05    --  106.81 -99.00  60.00   58
 39  ω     43.00  71.00   0.50    0.05    --  106.81 -99.00  60.00   56
 40  ω    151.00 178.00   0.50    0.05    --  106.81  19.00-180.00   54
 41  ω     40.00  66.00   0.50    0.05    --  106.81 -57.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0208848000
_diffrn_orient_matrix_UB_12      0.1482100000
_diffrn_orient_matrix_UB_13      0.0630298000
_diffrn_orient_matrix_UB_21      -0.0757726000
_diffrn_orient_matrix_UB_22      0.0784594000
_diffrn_orient_matrix_UB_23      -0.0770735000
_diffrn_orient_matrix_UB_31      -0.0408040000
_diffrn_orient_matrix_UB_32      -0.2217095000
_diffrn_orient_matrix_UB_33      0.0148695000
_diffrn_oxdiff_digest_frames     
;
01a829feb2719a5cddbad759afeeb335bd0103474b8
;
_diffrn_oxdiff_digest_hkl        
;
01c0d93f1bab28332e1b64f164ba79cf60256a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2844
_reflns_number_total             3382
_reflns_odcompleteness_completeness 99.85
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       0.0034(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+0.2385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C14(H14A,H14B), C18(H18A,
 H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O1 O 0.26524(6) 0.73249(18) 0.33086(8) 0.0777(4) Uani 1 1 d . . . . .
O2 O 0.47728(6) -0.16313(19) 0.63613(8) 0.0809(4) Uani 1 1 d . . . . .
C1 C 0.23115(7) 0.5444(2) 0.32506(8) 0.0498(3) Uani 1 1 d . . . . .
C2 C 0.47345(7) 0.2145(2) 0.56927(8) 0.0507(3) Uani 1 1 d . . . . .
H2A H 0.5024 0.2240 0.5352 0.061 Uiso 1 1 calc R . . . .
H2B H 0.4778 0.3694 0.5975 0.061 Uiso 1 1 calc R . . . .
C3 C 0.38945(7) 0.1704(2) 0.50750(8) 0.0502(3) Uani 1 1 d . . . . .
H3A H 0.3851 0.0215 0.4757 0.060 Uiso 1 1 calc R . . . .
H3B H 0.3606 0.1509 0.5414 0.060 Uiso 1 1 calc R . . . .
C4 C 0.14928(7) 0.5206(2) 0.25758(8) 0.0478(3) Uani 1 1 d . . . . .
C5 C 0.35448(7) 0.3746(2) 0.44266(8) 0.0523(3) Uani 1 1 d . . . . .
H5A H 0.3609 0.5247 0.4744 0.063 Uiso 1 1 calc R . . . .
H5B H 0.3817 0.3892 0.4068 0.063 Uiso 1 1 calc R . . . .
C6 C 0.26969(7) 0.3348(2) 0.38394(9) 0.0512(3) Uani 1 1 d . . . . .
H6A H 0.2640 0.1930 0.3482 0.061 Uiso 1 1 calc R . . . .
H6B H 0.2436 0.3028 0.4202 0.061 Uiso 1 1 calc R . . . .
C7 C 0.50935(7) 0.0254(2) 0.63854(8) 0.0498(3) Uani 1 1 d . . . . .
C8 C 0.69888(7) -0.0620(2) 0.85038(8) 0.0523(3) Uani 1 1 d . . . . .
C9 C 0.12011(8) 0.6936(2) 0.19205(10) 0.0601(4) Uani 1 1 d . . . . .
H9 H 0.1510 0.8216 0.1917 0.072 Uiso 1 1 calc R . . . .
C10 C 0.75925(9) -0.2172(3) 0.86539(9) 0.0615(4) Uani 1 1 d . . . . .
H10 H 0.7509 -0.3520 0.8298 0.074 Uiso 1 1 calc R . . . .
C11 C 0.71308(8) 0.1367(3) 0.90424(10) 0.0621(4) Uani 1 1 d . . . . .
H11 H 0.6735 0.2445 0.8953 0.074 Uiso 1 1 calc R . . . .
C12 C 0.10229(8) 0.3313(2) 0.25699(9) 0.0583(4) Uani 1 1 d . . . . .
H12 H 0.1212 0.2131 0.3000 0.070 Uiso 1 1 calc R . . . .
C13 C 0.84472(9) 0.0197(3) 0.98511(10) 0.0714(4) Uani 1 1 d . . . . .
H13 H 0.8933 0.0467 1.0303 0.086 Uiso 1 1 calc R . . . .
C14 C 0.58742(7) 0.0806(3) 0.71070(9) 0.0562(3) Uani 1 1 d . . . . .
H14A H 0.6227 0.1085 0.6852 0.067 Uiso 1 1 calc R . . . .
H14B H 0.5842 0.2287 0.7392 0.067 Uiso 1 1 calc R . . . .
C15 C 0.04573(9) 0.6769(3) 0.12767(10) 0.0710(4) Uani 1 1 d . . . . .
H15 H 0.0268 0.7926 0.0837 0.085 Uiso 1 1 calc R . . . .
C16 C 0.78555(10) 0.1774(3) 0.97132(10) 0.0714(4) Uani 1 1 d . . . . .
H16 H 0.7943 0.3117 1.0072 0.086 Uiso 1 1 calc R . . . .
C17 C 0.83158(9) -0.1766(3) 0.93194(11) 0.0705(4) Uani 1 1 d . . . . .
H17 H 0.8714 -0.2830 0.9406 0.085 Uiso 1 1 calc R . . . .
C18 C 0.61995(8) -0.1137(3) 0.77851(10) 0.0672(4) Uani 1 1 d . . . . .
H18A H 0.6222 -0.2625 0.7497 0.081 Uiso 1 1 calc R . . . .
H18B H 0.5850 -0.1396 0.8046 0.081 Uiso 1 1 calc R . . . .
C19 C 0.02718(9) 0.3174(3) 0.19252(11) 0.0700(4) Uani 1 1 d . . . . .
H19 H -0.0044 0.1913 0.1929 0.084 Uiso 1 1 calc R . . . .
C20 C -0.00067(9) 0.4897(3) 0.12815(10) 0.0716(4) Uani 1 1 d . . . . .
H20 H -0.0510 0.4797 0.0848 0.086 Uiso 1 1 calc R . . . .


_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
O1 C1 1.2143(15) . ?
O2 C7 1.2068(15) . ?
C1 C4 1.5001(17) . ?
C1 C6 1.5016(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5194(16) . ?
C2 C7 1.5010(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C5 1.5172(18) . ?
C4 C9 1.3895(18) . ?
C4 C12 1.3858(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.5169(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C14 1.5022(17) . ?
C8 C10 1.3819(19) . ?
C8 C11 1.382(2) . ?
C8 C18 1.5074(18) . ?
C9 H9 0.9300 . ?
C9 C15 1.378(2) . ?
C10 H10 0.9300 . ?
C10 C17 1.379(2) . ?
C11 H11 0.9300 . ?
C11 C16 1.384(2) . ?
C12 H12 0.9300 . ?
C12 C19 1.3869(19) . ?
C13 H13 0.9300 . ?
C13 C16 1.377(2) . ?
C13 C17 1.366(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C18 1.5004(19) . ?
C15 H15 0.9300 . ?
C15 C20 1.375(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.373(2) . ?
C20 H20 0.9300 . ?

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
O1 C1 C4 119.46(11) . . ?
O1 C1 C6 121.12(12) . . ?
C4 C1 C6 119.42(10) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C7 C2 H2A 108.6 . . ?
C7 C2 H2B 108.6 . . ?
C7 C2 C3 114.65(10) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C3 C2 112.56(10) . . ?
C5 C3 H3A 109.1 . . ?
C5 C3 H3B 109.1 . . ?
C9 C4 C1 118.31(12) . . ?
C12 C4 C1 122.81(11) . . ?
C12 C4 C9 118.87(12) . . ?
C3 C5 H5A 109.1 . . ?
C3 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C3 112.29(11) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C1 C6 C5 113.85(11) . . ?
C1 C6 H6A 108.8 . . ?
C1 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 C2 121.61(11) . . ?
O2 C7 C14 121.46(12) . . ?
C2 C7 C14 116.92(11) . . ?
C10 C8 C18 120.34(14) . . ?
C11 C8 C10 117.91(13) . . ?
C11 C8 C18 121.73(13) . . ?
C4 C9 H9 119.8 . . ?
C15 C9 C4 120.45(14) . . ?
C15 C9 H9 119.8 . . ?
C8 C10 H10 119.3 . . ?
C17 C10 C8 121.43(14) . . ?
C17 C10 H10 119.3 . . ?
C8 C11 H11 119.6 . . ?
C8 C11 C16 120.77(14) . . ?
C16 C11 H11 119.6 . . ?
C4 C12 H12 119.9 . . ?
C4 C12 C19 120.30(13) . . ?
C19 C12 H12 119.9 . . ?
C16 C13 H13 120.2 . . ?
C17 C13 H13 120.2 . . ?
C17 C13 C16 119.60(14) . . ?
C7 C14 H14A 108.6 . . ?
C7 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C18 C14 C7 114.51(11) . . ?
C18 C14 H14A 108.6 . . ?
C18 C14 H14B 108.6 . . ?
C9 C15 H15 119.9 . . ?
C20 C15 C9 120.23(14) . . ?
C20 C15 H15 119.9 . . ?
C11 C16 H16 119.9 . . ?
C13 C16 C11 120.22(15) . . ?
C13 C16 H16 119.9 . . ?
C10 C17 H17 120.0 . . ?
C13 C17 C10 120.06(14) . . ?
C13 C17 H17 120.0 . . ?
C8 C18 H18A 108.5 . . ?
C8 C18 H18B 108.5 . . ?
C14 C18 C8 114.93(12) . . ?
C14 C18 H18A 108.5 . . ?
C14 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C12 C19 H19 120.0 . . ?
C20 C19 C12 120.07(14) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.08(14) . . ?
C19 C20 H20 120.0 . . ?

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 C1 C4 C9 13.4(2) . . . . ?
O1 C1 C4 C12 -167.89(14) . . . . ?
O1 C1 C6 C5 -5.5(2) . . . . ?
O2 C7 C14 C18 -1.2(2) . . . . ?
C1 C4 C9 C15 178.76(13) . . . . ?
C1 C4 C12 C19 -179.47(14) . . . . ?
C2 C3 C5 C6 -177.36(11) . . . . ?
C2 C7 C14 C18 179.33(13) . . . . ?
C3 C2 C7 O2 11.04(19) . . . . ?
C3 C2 C7 C14 -169.47(11) . . . . ?
C3 C5 C6 C1 174.14(11) . . . . ?
C4 C1 C6 C5 174.16(11) . . . . ?
C4 C9 C15 C20 0.6(2) . . . . ?
C4 C12 C19 C20 0.9(2) . . . . ?
C6 C1 C4 C9 -166.27(12) . . . . ?
C6 C1 C4 C12 12.45(19) . . . . ?
C7 C2 C3 C5 176.17(11) . . . . ?
C7 C14 C18 C8 178.98(13) . . . . ?
C8 C10 C17 C13 0.4(2) . . . . ?
C8 C11 C16 C13 0.2(2) . . . . ?
C9 C4 C12 C19 -0.7(2) . . . . ?
C9 C15 C20 C19 -0.5(3) . . . . ?
C10 C8 C11 C16 -0.3(2) . . . . ?
C10 C8 C18 C14 -121.69(16) . . . . ?
C11 C8 C10 C17 0.1(2) . . . . ?
C11 C8 C18 C14 59.7(2) . . . . ?
C12 C4 C9 C15 0.0(2) . . . . ?
C12 C19 C20 C15 -0.3(3) . . . . ?
C16 C13 C17 C10 -0.5(2) . . . . ?
C17 C13 C16 C11 0.3(3) . . . . ?
C18 C8 C10 C17 -178.56(14) . . . . ?
C18 C8 C11 C16 178.29(14) . . . . ?

_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.802
