# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_wl-2-20230522_auto
_database_code_depnum_ccdc_archive 'CCDC 2268555'
loop_
_audit_author_name
_audit_author_address
'pingxin zhou'
;xinxiang medical university
China
;
_audit_update_record             
;
2023-06-08 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2023-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 O5'
_chemical_formula_sum            'C26 H26 O5'
_chemical_formula_weight         418.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1'
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                   9.6625(4)
_cell_length_b                   10.0559(4)
_cell_length_c                   11.1592(5)
_cell_angle_alpha                91.327(3)
_cell_angle_beta                 94.413(4)
_cell_angle_gamma                96.328(3)
_cell_volume                     1073.94(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2290
_cell_measurement_theta_min      4.4310
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7383
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.185
_diffrn_reflns_theta_min         3.975
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  33.00   1.00    1.00    --  -35.37  84.00 117.00   59
  2  ω    -61.00 -31.00   1.00    1.00    --  -35.37  84.00 117.00   30
  3  ω    107.00 133.00   1.00    1.33    --  106.81  84.00 117.00   26
  4  ω     39.00  83.00   1.00    1.33    --  106.81 -84.00  -2.00   44
  5  ω    -89.00 -41.00   1.00    1.00    --  -35.37-178.00   0.00   48
  6  ω   -102.00 -32.00   1.00    1.00    --  -35.37 -38.00 -30.00   70
  7  ω    -66.00 -40.00   1.00    1.00    --  -35.37-178.00-180.00   26
  8  ω   -107.00 -81.00   1.00    1.00    --  -35.37-178.00-180.00   26
  9  ω     58.00 101.00   1.00    1.00    --   35.37  57.00  90.00   43
 10  ω     29.00  55.00   1.00    1.00    --   35.37  57.00  90.00   26
 11  ω     19.00  95.00   1.00    1.00    --   35.37  57.00-120.00   76
 12  ω      7.00  69.00   1.00    1.00    --   35.37 -99.00 -30.00   62
 13  ω     29.00  65.00   1.00    1.00    --   35.37 -84.00  -2.00   36
 14  ω      9.00  72.00   1.00    1.00    --   35.37 -99.00-150.00   63
 15  ω     41.00 108.00   1.00    1.33    --  106.81-111.00-180.00   67
 16  ω    102.00 165.00   1.00    1.33    --  106.81  61.00 -30.00   63
 17  ω     37.00 128.00   1.00    1.33    --  106.81 -30.00 -30.00   91
 18  ω     37.00 126.00   1.00    1.33    --  106.81 -30.00-120.00   89
 19  ω     42.00  92.00   1.00    1.33    --  106.81 -95.00 -90.00   50
 20  ω     38.00 103.00   1.00    1.33    --  106.81 -30.00  60.00   65
 21  ω     37.00 101.00   1.00    1.33    --  106.81 -95.00-150.00   64
 22  ω     49.00 108.00   1.00    1.33    --  106.81-111.00  90.00   59
 23  ω    115.00 156.00   1.00    1.33    --  106.81  77.00  60.00   41
 24  ω     49.00 105.00   1.00    1.33    --  106.81-111.00   0.00   56
 25  ω     61.00  91.00   1.00    1.33    --  106.81 178.00-150.00   30
 26  ω     94.00 129.00   1.00    1.33    --  106.81 178.00-150.00   35
 27  ω    112.00 168.00   1.00    1.33    --  106.81  77.00   0.00   56
 28  ω    135.00 160.00   1.00    1.33    --  106.81 111.00  60.00   25
 29  ω    106.00 164.00   1.00    1.33    --  106.81  77.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1274487000
_diffrn_orient_matrix_UB_12      -0.0835432000
_diffrn_orient_matrix_UB_13      -0.0663498000
_diffrn_orient_matrix_UB_21      0.0904075000
_diffrn_orient_matrix_UB_22      -0.0336236000
_diffrn_orient_matrix_UB_23      -0.1019999000
_diffrn_orient_matrix_UB_31      0.0384934000
_diffrn_orient_matrix_UB_32      -0.1251923000
_diffrn_orient_matrix_UB_33      0.0662232000
_diffrn_oxdiff_digest_frames     
;
01dbb8c22ac440f6b05232191f19036fdb00027cdc2
;
_diffrn_oxdiff_digest_hkl        
;
0177f5926a65f20fa9f5e7519c7edbe90ffa5e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3311
_reflns_number_total             4064
_reflns_odcompleteness_completeness 99.84
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+0.2550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1355
_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:
 C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C1(H1A,H1B), C22(H22A,H22B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C18(H18), C14(H14), C16(H16), C17(H17), C15(H15), C5(H5), C6(H6),
 C7(H7)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O29 O 0.90942(16) 0.78617(16) 0.82647(13) 0.0593(4) Uani 1 1 d . . . . .
O9 O 0.65567(18) 0.36569(14) 0.25428(13) 0.0634(4) Uani 1 1 d . . . . .
O25 O 0.54540(18) 0.91875(19) 0.75390(15) 0.0751(5) Uani 1 1 d . . . . .
O27 O 0.7170(2) 0.97930(19) 0.89587(14) 0.0759(5) Uani 1 1 d . . . . .
O31 O 1.02216(19) 0.9756(2) 0.76613(17) 0.0878(6) Uani 1 1 d . . . . .
C11 C 0.82685(17) 0.71568(17) 0.55612(15) 0.0357(4) Uani 1 1 d . . . . .
C10 C 0.77271(16) 0.57328(16) 0.52417(15) 0.0347(4) Uani 1 1 d . . . . .
C13 C 0.75953(17) 0.48479(16) 0.62953(15) 0.0358(4) Uani 1 1 d . . . . .
C3 C 0.74272(17) 0.58675(18) 0.29328(16) 0.0380(4) Uani 1 1 d . . . . .
C2 C 0.74059(17) 0.52435(16) 0.41138(16) 0.0363(4) Uani 1 1 d . . . . .
C19 C 0.72026(18) 0.79348(17) 0.61278(15) 0.0374(4) Uani 1 1 d . . . . .
H19 H 0.656590 0.731629 0.654934 0.045 Uiso 1 1 calc R . . . .
C4 C 0.7823(2) 0.71482(19) 0.25382(17) 0.0448(4) Uani 1 1 d . . . . .
H4 H 0.819607 0.782878 0.308634 0.054 Uiso 1 1 calc R . . . .
C23 C 0.63651(19) 0.85828(19) 0.51121(17) 0.0443(4) Uani 1 1 d . . . . .
H23A H 0.624188 0.801675 0.438752 0.053 Uiso 1 1 calc R . . . .
H23B H 0.545467 0.875011 0.535244 0.053 Uiso 1 1 calc R . . . .
C18 C 0.63163(19) 0.42466(19) 0.66127(18) 0.0447(4) Uani 1 1 d . . . . .
H18 H 0.550302 0.439306 0.615747 0.054 Uiso 1 1 calc R . . . .
C20 C 0.7782(2) 0.91508(18) 0.69875(16) 0.0435(4) Uani 1 1 d . . . . .
C24 C 0.6786(2) 0.93896(19) 0.79570(18) 0.0499(5) Uani 1 1 d . . . . .
C8 C 0.6900(2) 0.4884(2) 0.20738(18) 0.0485(5) Uani 1 1 d . . . . .
C12 C 0.9539(2) 0.7641(2) 0.53167(18) 0.0463(4) Uani 1 1 d . . . . .
C14 C 0.8788(2) 0.4612(2) 0.69982(18) 0.0493(5) Uani 1 1 d . . . . .
H14 H 0.965468 0.501539 0.681312 0.059 Uiso 1 1 calc R . . . .
C1 C 0.6883(2) 0.37785(19) 0.38178(18) 0.0493(5) Uani 1 1 d . . . . .
H1A H 0.759828 0.321228 0.406223 0.059 Uiso 1 1 calc R . . . .
H1B H 0.605843 0.351016 0.423563 0.059 Uiso 1 1 calc R . . . .
C22 C 0.7268(2) 0.98955(19) 0.49163(18) 0.0500(5) Uani 1 1 d . . . . .
H22A H 0.801615 0.974361 0.441538 0.060 Uiso 1 1 calc R . . . .
H22B H 0.671055 1.053745 0.453631 0.060 Uiso 1 1 calc R . . . .
C16 C 0.7427(2) 0.3196(2) 0.82631(18) 0.0523(5) Uani 1 1 d . . . . .
H16 H 0.737445 0.263658 0.891423 0.063 Uiso 1 1 calc R . . . .
C28 C 0.9178(2) 0.8994(2) 0.76681(18) 0.0553(5) Uani 1 1 d . . . . .
C17 C 0.6232(2) 0.3436(2) 0.75921(19) 0.0518(5) Uani 1 1 d . . . . .
H17 H 0.536545 0.305149 0.779798 0.062 Uiso 1 1 calc R . . . .
C15 C 0.8705(2) 0.3788(2) 0.79655(19) 0.0583(5) Uani 1 1 d . . . . .
H15 H 0.951494 0.363067 0.841990 0.070 Uiso 1 1 calc R . . . .
C5 C 0.7656(2) 0.7400(2) 0.13253(18) 0.0544(5) Uani 1 1 d . . . . .
H5 H 0.791280 0.825554 0.106113 0.065 Uiso 1 1 calc R . . . .
C21 C 0.7853(3) 1.0395(2) 0.61729(18) 0.0593(6) Uani 1 1 d . . . . .
H21A H 0.730256 1.106067 0.647585 0.071 Uiso 1 1 calc R . . . .
H21B H 0.881124 1.079687 0.615792 0.071 Uiso 1 1 calc R . . . .
C6 C 0.7114(3) 0.6398(3) 0.05046(19) 0.0649(6) Uani 1 1 d . . . . .
H6 H 0.700662 0.658789 -0.030673 0.078 Uiso 1 1 calc R . . . .
C7 C 0.6728(3) 0.5118(3) 0.08646(19) 0.0652(6) Uani 1 1 d . . . . .
H7 H 0.636468 0.443896 0.031159 0.078 Uiso 1 1 calc R . . . .
C26 C 0.4431(3) 0.9466(3) 0.8364(3) 0.0916(10) Uani 1 1 d . . . . .
H26A H 0.351128 0.930512 0.796041 0.137 Uiso 1 1 calc GR . . . .
H26B H 0.460471 1.038437 0.864177 0.137 Uiso 1 1 calc GR . . . .
H26C H 0.449683 0.889334 0.903780 0.137 Uiso 1 1 calc GR . . . .
C30 C 1.0353(3) 0.7598(4) 0.8961(3) 0.0916(9) Uani 1 1 d . . . . .
H30A H 1.108206 0.752147 0.843449 0.137 Uiso 1 1 calc GR . . . .
H30B H 1.017766 0.677697 0.937445 0.137 Uiso 1 1 calc GR . . . .
H30C H 1.063391 0.831964 0.953677 0.137 Uiso 1 1 calc GR . . . .
H12A H 0.993(2) 0.856(2) 0.552(2) 0.056(6) Uiso 1 1 d . . . . .
H12B H 1.014(2) 0.705(2) 0.4906(19) 0.052(6) Uiso 1 1 d . . . . .


_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
O29 C28 1.330(3) . ?
O29 C30 1.445(3) . ?
O9 C8 1.368(2) . ?
O9 C1 1.433(2) . ?
O25 C24 1.327(3) . ?
O25 C26 1.447(3) . ?
O27 C24 1.197(2) . ?
O31 C28 1.198(2) . ?
C11 C10 1.495(2) . ?
C11 C19 1.526(2) . ?
C11 C12 1.321(2) . ?
C10 C13 1.496(2) . ?
C10 C2 1.342(2) . ?
C13 C18 1.390(2) . ?
C13 C14 1.389(2) . ?
C3 C2 1.473(2) . ?
C3 C4 1.394(3) . ?
C3 C8 1.388(3) . ?
C2 C1 1.524(2) . ?
C19 H19 0.9800 . ?
C19 C23 1.541(3) . ?
C19 C20 1.562(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.530(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(3) . ?
C20 C24 1.534(3) . ?
C20 C28 1.522(3) . ?
C20 C21 1.562(3) . ?
C8 C7 1.376(3) . ?
C12 H12A 0.98(2) . ?
C12 H12B 1.00(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.524(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(3) . ?
C16 C15 1.378(3) . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.377(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.377(3) . ?
C7 H7 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
C28 O29 C30 115.9(2) . . ?
C8 O9 C1 107.79(14) . . ?
C24 O25 C26 116.83(19) . . ?
C10 C11 C19 113.24(14) . . ?
C12 C11 C10 120.54(17) . . ?
C12 C11 C19 126.18(17) . . ?
C11 C10 C13 114.46(14) . . ?
C2 C10 C11 124.42(15) . . ?
C2 C10 C13 121.10(15) . . ?
C18 C13 C10 122.65(15) . . ?
C14 C13 C10 119.49(16) . . ?
C14 C13 C18 117.86(17) . . ?
C4 C3 C2 135.01(16) . . ?
C8 C3 C2 107.16(16) . . ?
C8 C3 C4 117.83(17) . . ?
C10 C2 C3 132.68(16) . . ?
C10 C2 C1 123.09(16) . . ?
C3 C2 C1 104.23(15) . . ?
C11 C19 H19 109.3 . . ?
C11 C19 C23 108.12(14) . . ?
C11 C19 C20 117.23(14) . . ?
C23 C19 H19 109.3 . . ?
C23 C19 C20 103.17(14) . . ?
C20 C19 H19 109.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.52(19) . . ?
C5 C4 H4 120.2 . . ?
C19 C23 H23A 111.0 . . ?
C19 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C22 C23 C19 103.68(15) . . ?
C22 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.17(18) . . ?
C17 C18 H18 119.4 . . ?
C24 C20 C19 111.94(15) . . ?
C24 C20 C21 107.41(16) . . ?
C28 C20 C19 114.04(16) . . ?
C28 C20 C24 105.49(16) . . ?
C28 C20 C21 112.64(17) . . ?
C21 C20 C19 105.25(15) . . ?
O25 C24 C20 112.48(16) . . ?
O27 C24 O25 123.7(2) . . ?
O27 C24 C20 123.7(2) . . ?
O9 C8 C3 113.68(17) . . ?
O9 C8 C7 122.99(19) . . ?
C7 C8 C3 123.3(2) . . ?
C11 C12 H12A 123.0(13) . . ?
C11 C12 H12B 119.6(12) . . ?
H12A C12 H12B 117.4(18) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.96(19) . . ?
C15 C14 H14 119.5 . . ?
O9 C1 C2 107.01(15) . . ?
O9 C1 H1A 110.3 . . ?
O9 C1 H1B 110.3 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C23 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C21 C22 C23 104.78(16) . . ?
C21 C22 H22A 110.8 . . ?
C21 C22 H22B 110.8 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.64(18) . . ?
C15 C16 H16 120.2 . . ?
O29 C28 C20 110.30(16) . . ?
O31 C28 O29 123.9(2) . . ?
O31 C28 C20 125.8(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.03(19) . . ?
C16 C17 H17 120.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.33(19) . . ?
C16 C15 H15 119.8 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C20 C21 H21A 110.4 . . ?
C20 C21 H21B 110.4 . . ?
C22 C21 C20 106.78(15) . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 117.4(2) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
O25 C26 H26A 109.5 . . ?
O25 C26 H26B 109.5 . . ?
O25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?

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
O9 C8 C7 C6 -180.0(2) . . . . ?
C11 C10 C13 C18 115.26(18) . . . . ?
C11 C10 C13 C14 -64.4(2) . . . . ?
C11 C10 C2 C3 -2.0(3) . . . . ?
C11 C10 C2 C1 178.74(16) . . . . ?
C11 C19 C23 C22 -85.31(17) . . . . ?
C11 C19 C20 C24 -150.66(16) . . . . ?
C11 C19 C20 C28 -31.0(2) . . . . ?
C11 C19 C20 C21 92.97(19) . . . . ?
C10 C11 C19 C23 -90.37(17) . . . . ?
C10 C11 C19 C20 153.64(15) . . . . ?
C10 C13 C18 C17 -179.95(17) . . . . ?
C10 C13 C14 C15 -179.15(18) . . . . ?
C10 C2 C1 O9 175.85(16) . . . . ?
C13 C10 C2 C3 179.60(17) . . . . ?
C13 C10 C2 C1 0.4(3) . . . . ?
C13 C18 C17 C16 -0.9(3) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C3 C2 C1 O9 -3.6(2) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C3 C8 C7 C6 0.5(4) . . . . ?
C2 C10 C13 C18 -66.2(2) . . . . ?
C2 C10 C13 C14 114.11(19) . . . . ?
C2 C3 C4 C5 -177.88(19) . . . . ?
C2 C3 C8 O9 -1.5(2) . . . . ?
C2 C3 C8 C7 178.1(2) . . . . ?
C19 C11 C10 C13 -73.18(18) . . . . ?
C19 C11 C10 C2 108.34(18) . . . . ?
C19 C23 C22 C21 -38.4(2) . . . . ?
C19 C20 C24 O25 -38.3(2) . . . . ?
C19 C20 C24 O27 146.0(2) . . . . ?
C19 C20 C28 O29 -54.7(2) . . . . ?
C19 C20 C28 O31 123.9(2) . . . . ?
C19 C20 C21 C22 2.5(2) . . . . ?
C4 C3 C2 C10 2.8(3) . . . . ?
C4 C3 C2 C1 -177.8(2) . . . . ?
C4 C3 C8 O9 179.21(17) . . . . ?
C4 C3 C8 C7 -1.2(3) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C23 C19 C20 C24 90.67(17) . . . . ?
C23 C19 C20 C28 -149.66(15) . . . . ?
C23 C19 C20 C21 -25.70(19) . . . . ?
C23 C22 C21 C20 21.9(2) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
C20 C19 C23 C22 39.51(17) . . . . ?
C24 C20 C28 O29 68.5(2) . . . . ?
C24 C20 C28 O31 -112.8(2) . . . . ?
C24 C20 C21 C22 -116.90(19) . . . . ?
C8 O9 C1 C2 2.8(2) . . . . ?
C8 C3 C2 C10 -176.29(18) . . . . ?
C8 C3 C2 C1 3.1(2) . . . . ?
C8 C3 C4 C5 1.2(3) . . . . ?
C12 C11 C10 C13 108.86(19) . . . . ?
C12 C11 C10 C2 -69.6(2) . . . . ?
C12 C11 C19 C23 87.5(2) . . . . ?
C12 C11 C19 C20 -28.5(3) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C1 O9 C8 C3 -0.9(2) . . . . ?
C1 O9 C8 C7 179.5(2) . . . . ?
C28 C20 C24 O25 -162.89(17) . . . . ?
C28 C20 C24 O27 21.4(3) . . . . ?
C28 C20 C21 C22 127.37(19) . . . . ?
C17 C16 C15 C14 -0.3(3) . . . . ?
C15 C16 C17 C18 1.2(3) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C21 C20 C24 O25 76.7(2) . . . . ?
C21 C20 C24 O27 -98.9(2) . . . . ?
C21 C20 C28 O29 -174.62(17) . . . . ?
C21 C20 C28 O31 4.1(3) . . . . ?
C26 O25 C24 O27 -0.6(3) . . . . ?
C26 O25 C24 C20 -176.3(2) . . . . ?
C30 O29 C28 O31 1.9(3) . . . . ?
C30 O29 C28 C20 -179.4(2) . . . . ?

_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 2.031
_oxdiff_exptl_absorpt_empirical_full_min 0.769
