# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_20231108-qlx_auto
_database_code_depnum_ccdc_archive 'CCDC 2310717'
loop_
_audit_author_name
_audit_author_address
'Hong Kim'
;University
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H28 O4'
_chemical_formula_sum            'C27 H28 O4'
_chemical_formula_weight         416.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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                   17.45610(10)
_cell_length_b                   11.68400(10)
_cell_length_c                   10.90910(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.5270(10)
_cell_angle_gamma                90
_cell_volume                     2205.82(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16142
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.4000
_cell_measurement_theta_min      4.5480
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21590
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.785
_diffrn_reflns_theta_min         4.566
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -27.00   0.50    0.12    -- -100.00  61.00   0.00   78
  2  ω    -66.00 -26.00   0.50    0.12    -- -100.00  61.00 -90.00   80
  3  ω    -52.00 -27.00   0.50    0.12    -- -100.00  61.00-180.00   50
  4  ω    -19.00  28.00   0.50    0.05    --  -44.84  19.00-180.00   94
  5  ω    -40.00  29.00   0.50    0.05    --  -44.84  38.00 -90.00  138
  6  ω     27.00 104.00   0.50    0.05    --   44.84-139.00  69.00  154
  7  ω     33.00 122.00   0.50    0.12    --  105.85-139.00  69.00  178
  8  ω     35.00 116.00   0.50    0.12    --  105.85-131.00-116.00  162
  9  ω     37.00  70.00   0.50    0.12    --  105.85 -61.00  30.00   66
 10  ω     39.00  65.00   0.50    0.12    --  105.85 -61.00  60.00   52
 11  ω     33.00  67.00   0.50    0.12    --  105.85 -61.00  90.00   68
 12  ω     96.00 122.00   0.50    0.12    --  105.85  45.00 -60.00   52
 13  ω    150.00 178.00   0.50    0.12    --  105.85  45.00 -60.00   56
 14  ω     74.00 117.00   0.50    0.05    --   44.84  57.00-120.00   86
 15  ω     32.00  65.00   0.50    0.05    --   44.84  57.00-120.00   66
 16  ω     80.00 109.00   0.50    0.12    --  105.85 125.00   0.00   58
 17  ω     76.00 174.00   0.50    0.12    --  105.85 131.00 -44.00  196
 18  ω    137.00 163.00   0.50    0.12    --  105.85 125.00   0.00   52
 19  ω    -98.00 -16.00   0.50    0.05    --  -44.84 131.00 -44.00  164
 20  ω   -110.00 -72.00   0.50    0.12    -- -100.00 125.00 -90.00   76
 21  ω   -103.00 -21.00   0.50    0.05    --  -44.84 139.00 129.00  164
 22  ω   -122.00 -26.00   0.50    0.12    -- -100.00 139.00 129.00  192
 23  ω   -103.00 -77.00   0.50    0.12    -- -100.00 125.00  90.00   52
 24  ω    -95.00 -29.00   0.50    0.12    -- -100.00 125.00 -60.00  132
 25  ω    -59.00 -33.00   0.50    0.12    -- -100.00 125.00 -90.00   52
 26  ω   -173.00 -81.00   0.50    0.12    -- -100.00 -61.00 150.00  184
 27  ω   -171.00 -70.50   0.50    0.12    -- -100.00-131.00-116.00  201
 28  ω   -116.00 -70.50   0.50    0.05    --  -44.84-131.00-116.00   91
 29  ω   -118.00 -65.00   0.50    0.05    --  -44.84-139.00  69.00  106
;
_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      0.0781022000
_diffrn_orient_matrix_UB_12      -0.0221199000
_diffrn_orient_matrix_UB_13      -0.0471887000
_diffrn_orient_matrix_UB_21      0.0118624000
_diffrn_orient_matrix_UB_22      0.1299373000
_diffrn_orient_matrix_UB_23      -0.0124990000
_diffrn_orient_matrix_UB_31      0.0410084000
_diffrn_orient_matrix_UB_32      0.0043145000
_diffrn_orient_matrix_UB_33      0.1338018000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3931
_reflns_number_total             4330
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00134(12)
_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   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.157
_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)+(0.0161P)²+2.2010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1036
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C22(H22A,H22B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C21(H21), C9(H9), C20(H20), C10(H10), C17(H17), C19(H19), C12(H12),
 C11(H11), C18(H18)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C1(H1A,H1B,H1C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
O1 O 0.65665(6) 0.66911(10) 0.55900(10) 0.0181(3) Uani 1 1 d . . . . .
O4 O 0.84167(6) 0.58215(10) 0.17436(10) 0.0166(3) Uani 1 1 d . . . . .
O2 O 0.69962(7) 0.61531(11) 0.75238(10) 0.0220(3) Uani 1 1 d . . . . .
O3 O 0.90408(7) 0.42528(11) 0.33805(10) 0.0204(3) Uani 1 1 d . . . . .
H3 H 0.8948 0.4568 0.2685 0.031 Uiso 1 1 calc R U . . .
C6 C 0.74653(9) 0.57652(13) 0.45398(14) 0.0145(3) Uani 1 1 d . . . . .
C14 C 0.79165(9) 0.53534(14) 0.36788(14) 0.0148(3) Uani 1 1 d . . . . .
C3 C 0.82358(9) 0.47700(14) 0.62474(14) 0.0162(3) Uani 1 1 d . . . . .
C25 C 0.87133(9) 0.43750(14) 0.54078(15) 0.0163(3) Uani 1 1 d . . . . .
C5 C 0.70598(9) 0.60951(14) 0.64369(15) 0.0169(3) Uani 1 1 d . . . . .
C4 C 0.76218(9) 0.54931(14) 0.57780(14) 0.0152(3) Uani 1 1 d . . . . .
C8 C 0.60686(9) 0.58962(14) 0.35776(15) 0.0173(3) Uani 1 1 d . . . . .
C16 C 0.73248(9) 0.46040(14) 0.15614(15) 0.0166(3) Uani 1 1 d . . . . .
C24 C 0.85520(9) 0.46777(14) 0.41493(15) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.67426(9) 0.64902(14) 0.43335(14) 0.0153(3) Uani 1 1 d . . . . .
H7 H 0.6855 0.7232 0.3937 0.018 Uiso 1 1 calc R U . . .
C15 C 0.77267(9) 0.55818(14) 0.23038(14) 0.0157(3) Uani 1 1 d . . . . .
H15 H 0.7383 0.6269 0.2192 0.019 Uiso 1 1 calc R U . . .
C26 C 0.93839(10) 0.35815(15) 0.57953(15) 0.0202(4) Uani 1 1 d . . . . .
H26A H 0.9579 0.3713 0.6678 0.024 Uiso 1 1 calc R U . . .
H26B H 0.9808 0.3753 0.5304 0.024 Uiso 1 1 calc R U . . .
C22 C 0.87538(9) 0.69099(15) 0.21147(15) 0.0185(3) Uani 1 1 d . . . . .
H22A H 0.9024 0.6863 0.2970 0.022 Uiso 1 1 calc R U . . .
H22B H 0.8346 0.7501 0.2090 0.022 Uiso 1 1 calc R U . . .
C13 C 0.57964(10) 0.62832(16) 0.23958(16) 0.0227(4) Uani 1 1 d . . . . .
H13 H 0.6008 0.6956 0.2084 0.027 Uiso 1 1 calc R U . . .
C21 C 0.71289(10) 0.47697(16) 0.02975(15) 0.0209(4) Uani 1 1 d . . . . .
H21 H 0.7252 0.5473 -0.0068 0.025 Uiso 1 1 calc R U . . .
C9 C 0.57382(10) 0.49271(15) 0.40347(16) 0.0205(4) Uani 1 1 d . . . . .
H9 H 0.5916 0.4664 0.4846 0.025 Uiso 1 1 calc R U . . .
C20 C 0.67552(10) 0.39172(17) -0.04324(16) 0.0242(4) Uani 1 1 d . . . . .
H20 H 0.6620 0.4039 -0.1295 0.029 Uiso 1 1 calc R U . . .
C23 C 0.93172(11) 0.72196(17) 0.12365(17) 0.0263(4) Uani 1 1 d . . . . .
H23A H 0.9037 0.7341 0.0408 0.039 Uiso 1 1 calc R U . . .
H23B H 0.9691 0.6597 0.1210 0.039 Uiso 1 1 calc R U . . .
H23C H 0.9591 0.7923 0.1520 0.039 Uiso 1 1 calc R U . . .
C2 C 0.83610(10) 0.44230(15) 0.75966(15) 0.0197(4) Uani 1 1 d . . . . .
H2A H 0.8581 0.3641 0.7664 0.024 Uiso 1 1 calc R U . . .
H2B H 0.7855 0.4400 0.7913 0.024 Uiso 1 1 calc R U . . .
C10 C 0.51520(10) 0.43439(16) 0.33135(17) 0.0254(4) Uani 1 1 d . . . . .
H10 H 0.4926 0.3687 0.3634 0.031 Uiso 1 1 calc R U . . .
C17 C 0.71425(10) 0.35743(16) 0.20836(16) 0.0235(4) Uani 1 1 d . . . . .
H17 H 0.7272 0.3452 0.2947 0.028 Uiso 1 1 calc R U . . .
C19 C 0.65782(11) 0.28883(17) 0.00904(17) 0.0280(4) Uani 1 1 d . . . . .
H19 H 0.6326 0.2301 -0.0412 0.034 Uiso 1 1 calc R U . . .
C27 C 0.91446(11) 0.23265(16) 0.56082(17) 0.0252(4) Uani 1 1 d . . . . .
H27A H 0.8974 0.2186 0.4729 0.038 Uiso 1 1 calc R U . . .
H27B H 0.8720 0.2158 0.6086 0.038 Uiso 1 1 calc R U . . .
H27C H 0.9586 0.1832 0.5889 0.038 Uiso 1 1 calc R U . . .
C12 C 0.52152(11) 0.56872(19) 0.16687(18) 0.0302(4) Uani 1 1 d . . . . .
H12 H 0.5037 0.5945 0.0855 0.036 Uiso 1 1 calc R U . . .
C11 C 0.48947(11) 0.47159(18) 0.21280(18) 0.0301(4) Uani 1 1 d . . . . .
H11 H 0.4499 0.4307 0.1629 0.036 Uiso 1 1 calc R U . . .
C18 C 0.67695(12) 0.27187(17) 0.13427(18) 0.0310(4) Uani 1 1 d . . . . .
H18 H 0.6646 0.2013 0.1703 0.037 Uiso 1 1 calc R U . . .
C1 C 0.88995(12) 0.52308(16) 0.84079(17) 0.0294(4) Uani 1 1 d . . . . .
H1A H 0.9395 0.5283 0.8082 0.044 Uiso 1 1 calc R U . . .
H1B H 0.8984 0.4935 0.9255 0.044 Uiso 1 1 calc R U . . .
H1C H 0.8664 0.5992 0.8406 0.044 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
O1 C5 1.368(2) . ?
O1 C7 1.4625(18) . ?
O4 C15 1.4477(18) . ?
O4 C22 1.437(2) . ?
O2 C5 1.207(2) . ?
O3 H3 0.8400 . ?
O3 C24 1.3657(19) . ?
C6 C14 1.388(2) . ?
C6 C4 1.380(2) . ?
C6 C7 1.512(2) . ?
C14 C24 1.403(2) . ?
C14 C15 1.517(2) . ?
C3 C25 1.395(2) . ?
C3 C4 1.407(2) . ?
C3 C2 1.515(2) . ?
C25 C24 1.410(2) . ?
C25 C26 1.510(2) . ?
C5 C4 1.469(2) . ?
C8 C7 1.514(2) . ?
C8 C13 1.390(2) . ?
C8 C9 1.393(2) . ?
C16 C15 1.518(2) . ?
C16 C21 1.390(2) . ?
C16 C17 1.386(2) . ?
C7 H7 1.0000 . ?
C15 H15 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.531(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.504(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.384(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.530(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
C5 O1 C7 111.12(12) . . ?
C22 O4 C15 112.64(12) . . ?
C24 O3 H3 109.5 . . ?
C14 C6 C7 129.03(14) . . ?
C4 C6 C14 121.69(15) . . ?
C4 C6 C7 109.22(14) . . ?
C6 C14 C24 116.03(14) . . ?
C6 C14 C15 122.57(14) . . ?
C24 C14 C15 121.37(14) . . ?
C25 C3 C4 116.84(14) . . ?
C25 C3 C2 121.80(15) . . ?
C4 C3 C2 121.35(14) . . ?
C3 C25 C24 119.74(15) . . ?
C3 C25 C26 121.82(15) . . ?
C24 C25 C26 118.38(14) . . ?
O1 C5 C4 108.35(13) . . ?
O2 C5 O1 120.26(15) . . ?
O2 C5 C4 131.35(15) . . ?
C6 C4 C3 122.56(15) . . ?
C6 C4 C5 108.02(14) . . ?
C3 C4 C5 129.41(15) . . ?
C13 C8 C7 120.20(15) . . ?
C13 C8 C9 119.30(16) . . ?
C9 C8 C7 120.44(15) . . ?
C21 C16 C15 117.45(15) . . ?
C17 C16 C15 123.29(15) . . ?
C17 C16 C21 119.26(16) . . ?
O3 C24 C14 120.50(14) . . ?
O3 C24 C25 116.47(14) . . ?
C14 C24 C25 123.01(15) . . ?
O1 C7 C6 102.95(12) . . ?
O1 C7 C8 109.90(12) . . ?
O1 C7 H7 110.1 . . ?
C6 C7 C8 113.45(13) . . ?
C6 C7 H7 110.1 . . ?
C8 C7 H7 110.1 . . ?
O4 C15 C14 111.44(12) . . ?
O4 C15 C16 105.80(12) . . ?
O4 C15 H15 108.2 . . ?
C14 C15 C16 114.90(13) . . ?
C14 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C25 C26 C27 111.27(14) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
O4 C22 H22A 110.1 . . ?
O4 C22 H22B 110.1 . . ?
O4 C22 C23 108.13(14) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C8 C13 H13 119.9 . . ?
C8 C13 C12 120.11(17) . . ?
C12 C13 H13 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.44(16) . . ?
C20 C21 H21 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.42(16) . . ?
C10 C9 H9 119.8 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.15(16) . . ?
C19 C20 H20 119.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C3 C2 C1 113.37(14) . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.13(17) . . ?
C11 C10 H10 119.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.98(16) . . ?
C18 C17 H17 120.0 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.73(17) . . ?
C18 C19 H19 120.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.15(17) . . ?
C11 C12 H12 119.9 . . ?
C10 C11 C12 119.87(17) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.43(18) . . ?
C19 C18 H18 119.8 . . ?
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 . . ?

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 C5 C4 C6 1.49(18) . . . . ?
O1 C5 C4 C3 -179.57(15) . . . . ?
O2 C5 C4 C6 -176.28(18) . . . . ?
O2 C5 C4 C3 2.7(3) . . . . ?
C6 C14 C24 O3 -178.58(14) . . . . ?
C6 C14 C24 C25 3.1(2) . . . . ?
C6 C14 C15 O4 139.76(15) . . . . ?
C6 C14 C15 C16 -99.92(18) . . . . ?
C14 C6 C4 C3 -1.1(2) . . . . ?
C14 C6 C4 C5 177.91(14) . . . . ?
C14 C6 C7 O1 -176.96(15) . . . . ?
C14 C6 C7 C8 64.3(2) . . . . ?
C3 C25 C24 O3 -179.52(14) . . . . ?
C3 C25 C24 C14 -1.1(2) . . . . ?
C3 C25 C26 C27 92.68(19) . . . . ?
C25 C3 C4 C6 3.1(2) . . . . ?
C25 C3 C4 C5 -175.70(16) . . . . ?
C25 C3 C2 C1 90.0(2) . . . . ?
C5 O1 C7 C6 -4.97(16) . . . . ?
C5 O1 C7 C8 116.20(14) . . . . ?
C4 C6 C14 C24 -2.0(2) . . . . ?
C4 C6 C14 C15 176.17(15) . . . . ?
C4 C6 C7 O1 5.85(17) . . . . ?
C4 C6 C7 C8 -112.87(15) . . . . ?
C4 C3 C25 C24 -2.0(2) . . . . ?
C4 C3 C25 C26 -179.12(15) . . . . ?
C4 C3 C2 C1 -91.1(2) . . . . ?
C8 C13 C12 C11 1.2(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C16 C21 C20 C19 -0.5(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C24 C14 C15 O4 -42.2(2) . . . . ?
C24 C14 C15 C16 78.12(19) . . . . ?
C24 C25 C26 C27 -84.53(19) . . . . ?
C7 O1 C5 O2 -179.51(15) . . . . ?
C7 O1 C5 C4 2.42(17) . . . . ?
C7 C6 C14 C24 -178.85(15) . . . . ?
C7 C6 C14 C15 -0.7(3) . . . . ?
C7 C6 C4 C3 176.32(15) . . . . ?
C7 C6 C4 C5 -4.65(18) . . . . ?
C7 C8 C13 C12 175.30(16) . . . . ?
C7 C8 C9 C10 -176.14(15) . . . . ?
C15 O4 C22 C23 -164.49(13) . . . . ?
C15 C14 C24 O3 3.3(2) . . . . ?
C15 C14 C24 C25 -175.07(15) . . . . ?
C15 C16 C21 C20 -179.42(15) . . . . ?
C15 C16 C17 C18 179.65(17) . . . . ?
C26 C25 C24 O3 -2.3(2) . . . . ?
C26 C25 C24 C14 176.13(15) . . . . ?
C22 O4 C15 C14 -70.13(16) . . . . ?
C22 O4 C15 C16 164.33(12) . . . . ?
C13 C8 C7 O1 133.33(16) . . . . ?
C13 C8 C7 C6 -112.03(17) . . . . ?
C13 C8 C9 C10 0.9(3) . . . . ?
C13 C12 C11 C10 0.3(3) . . . . ?
C21 C16 C15 O4 -57.31(18) . . . . ?
C21 C16 C15 C14 179.31(14) . . . . ?
C21 C16 C17 C18 0.2(3) . . . . ?
C21 C20 C19 C18 0.6(3) . . . . ?
C9 C8 C7 O1 -49.6(2) . . . . ?
C9 C8 C7 C6 65.03(19) . . . . ?
C9 C8 C13 C12 -1.8(3) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C20 C19 C18 C17 -0.3(3) . . . . ?
C2 C3 C25 C24 176.99(15) . . . . ?
C2 C3 C25 C26 -0.2(2) . . . . ?
C2 C3 C4 C6 -175.85(15) . . . . ?
C2 C3 C4 C5 5.3(3) . . . . ?
C17 C16 C15 O4 123.21(17) . . . . ?
C17 C16 C15 C14 -0.2(2) . . . . ?
C17 C16 C21 C20 0.1(3) . . . . ?

_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 2.438
_oxdiff_exptl_absorpt_empirical_full_min 0.777
