# 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_390y2y_auto
_database_code_depnum_ccdc_archive 'CCDC 2452352'
loop_
_audit_author_name
_audit_author_address
'ziyi yang'
;China Pharmaceutical University
China
;
_audit_update_record             
;
2025-05-18 deposited with the CCDC.	2025-08-08 downloaded from the CCDC.
;
_audit_creation_date             2025-03-06
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H34 O5'
_chemical_formula_sum            'C23 H34 O5'
_chemical_formula_weight         390.50
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H 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      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   18.0532(5)
_cell_length_b                   18.0532(5)
_cell_length_c                   6.4334(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2096.76(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2852
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.9930
_cell_measurement_theta_min      2.4520
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (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    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8743
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.124
_diffrn_reflns_theta_min         2.447
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(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 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  70.00   0.50    0.65    --    0.00-156.00 -80.00   54
  2  ω   -134.00-103.00   0.50    2.60    --  -55.51-105.00 -23.00   62
  3  ω    -20.00   6.00   0.50    2.60    --  -55.51  22.00 -45.00   52
  4  ω     16.00 109.00   0.50    2.60    --   55.51-120.00  76.00  186
  5  ω   -169.00-113.00   0.50    2.60    -- -103.00-105.00 -23.00  112
  6  ω   -169.00-143.00   0.50    2.60    -- -103.00 -22.00 148.00   52
  7  ω   -125.00 -99.00   0.50    2.60    -- -103.00 -22.00 148.00   52
  8  ω     35.00  61.00   0.50    2.60    --  111.01  22.00 -45.00   52
  9  ω     44.00  99.00   0.50    2.60    --  111.01-105.00 -23.00  110
 10  ω     97.00 123.00   0.50    2.60    --  111.01 156.00 -43.00   52
 11  ω     36.00  62.00   0.50    0.65    --    0.00  19.00 -30.00   52
 12  ω    -64.00 -31.00   0.50    0.65    --    0.00 156.00 -43.00   66
 13  ω    -25.00  25.00   0.50    2.60    --  -55.51  30.00-180.00  100
 14  ω    -32.00  -4.00   0.50    2.60    --  -55.51  30.00  30.00   56
 15  ω    -10.00  16.00   0.50    2.60    --  -55.51  15.00 150.00   52
 16  ω    -24.00  27.00   0.50    2.60    --  -55.51  30.00   0.00  102
 17  ω    -54.00 -22.00   0.50    2.60    -- -103.00  50.00-150.00   64
 18  ω    -53.00 -22.00   0.50    2.60    -- -103.00  50.00-180.00   62
 19  ω    -73.00 -23.00   0.50    2.60    -- -103.00  64.00 -30.00  100
 20  ω    -54.00 -29.00   0.50    2.60    -- -103.00  50.00  30.00   50
 21  ω    -98.00 -64.00   0.50    2.60    -- -103.00  77.00 150.00   68
 22  ω     18.00  68.00   0.50    2.60    --  111.01 -77.00  60.00  100
 23  ω     49.00 108.00   0.50    2.60    --  111.01-112.00 -90.00  118
 24  ω     24.00  78.00   0.50    2.60    --  111.01 -64.00 120.00  108
 25  ω     23.00  76.00   0.50    2.60    --  111.01 -64.00  90.00  106
 26  ω     50.00  79.00   0.50    2.60    --  111.01 -64.00-120.00   58
 27  ω     27.00  58.00   0.50    2.60    --  111.01 -50.00 -60.00   62
 28  ω     30.00  56.00   0.50    2.60    --  111.01 -50.00-150.00   52
 29  ω     81.00 106.00   0.50    2.60    --  111.01 -77.00  60.00   50
 30  ω     31.00  56.00   0.50    2.60    --  111.01 -50.00 -30.00   50
 31  ω     83.00 174.00   0.50    2.60    --  111.01 120.00 159.00  182
 32  ω     84.00 115.00   0.50    2.60    --  111.01  22.00 -45.00   62
;
_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      0.0152367000
_diffrn_orient_matrix_UB_12      -0.0736224000
_diffrn_orient_matrix_UB_13      0.1132519000
_diffrn_orient_matrix_UB_21      0.0190108000
_diffrn_orient_matrix_UB_22      -0.0369545000
_diffrn_orient_matrix_UB_23      -0.2091385000
_diffrn_orient_matrix_UB_31      0.0818135000
_diffrn_orient_matrix_UB_32      0.0222336000
_diffrn_orient_matrix_UB_33      0.0274298000
_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         0.790
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                3400
_reflns_number_total             3902
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1225 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3902
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.110
_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)+(0.0758P)²+0.8017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1534
_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:
 C2(H2), C17(H17), C16(H16), C18(H18), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C7(H7A,H7B), C13(H13A,H13B), C3(H3A,H3B), C8(H8A,H8B), C12(H12A,
 H12B)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
2.d Idealised tetrahedral OH refined as rotating group:
 O20(H20), O22(H22)
;
_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
O15 O 1.04338(18) 0.28352(19) 0.6392(5) 0.0391(8) Uani 1 1 d . . . . .
O20 O 0.8969(2) 0.43138(19) 0.8999(5) 0.0409(8) Uani 1 1 d . . . . .
H20 H 0.862113 0.462317 0.898124 0.061 Uiso 1 1 calc R U . . .
O23 O 0.51293(19) 0.2280(2) 0.6756(5) 0.0437(9) Uani 1 1 d . . . . .
O22 O 1.0872(2) 0.4478(2) 0.7658(6) 0.0469(9) Uani 1 1 d . . . . .
H22 H 1.077614 0.491835 0.733377 0.070 Uiso 1 1 calc R U . . .
O21 O 0.9594(2) 0.5236(2) 0.7439(5) 0.0458(9) Uani 1 1 d . . . . .
C2 C 0.9409(3) 0.1659(3) 0.4674(7) 0.0319(10) Uani 1 1 d . . . . .
H2 H 0.991975 0.157386 0.412146 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8059(3) 0.1384(3) 0.3688(7) 0.0331(10) Uani 1 1 d . . . . .
H4A H 0.793552 0.123817 0.513065 0.040 Uiso 1 1 calc R U . . .
H4B H 0.774999 0.108322 0.273769 0.040 Uiso 1 1 calc R U . . .
C17 C 1.0094(2) 0.3548(3) 0.6161(7) 0.0317(10) Uani 1 1 d . . . . .
H17 H 1.012954 0.377103 0.474149 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9642(2) 0.2892(3) 0.6314(7) 0.0315(10) Uani 1 1 d . . . . .
H16 H 0.939008 0.282667 0.768619 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6097(3) 0.3141(3) 0.5938(7) 0.0363(11) Uani 1 1 d . . . . .
C7 C 0.6504(3) 0.1802(3) 0.3520(8) 0.0362(11) Uani 1 1 d . . . . .
H7A H 0.652735 0.138755 0.452655 0.043 Uiso 1 1 calc R U . . .
H7B H 0.662459 0.160048 0.212902 0.043 Uiso 1 1 calc R U . . .
C13 C 0.8200(2) 0.3482(3) 0.4631(7) 0.0313(9) Uani 1 1 d . . . . .
H13A H 0.816866 0.364150 0.316211 0.038 Uiso 1 1 calc R U . . .
H13B H 0.858085 0.378678 0.533465 0.038 Uiso 1 1 calc R U . . .
C3 C 0.8875(3) 0.1214(3) 0.3277(7) 0.0332(10) Uani 1 1 d . . . . .
H3A H 0.898749 0.132395 0.180353 0.040 Uiso 1 1 calc R U . . .
H3B H 0.896161 0.067814 0.350315 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5596(3) 0.2483(3) 0.5506(7) 0.0355(11) Uani 1 1 d . . . . .
C1 C 0.9252(2) 0.2507(2) 0.4482(6) 0.0284(9) Uani 1 1 d . . . . .
C11 C 0.6889(3) 0.2991(3) 0.5156(6) 0.0308(10) Uani 1 1 d . . . . .
C19 C 0.9568(3) 0.4609(3) 0.8102(7) 0.0340(10) Uani 1 1 d . . . . .
C5 C 0.7873(2) 0.2207(2) 0.3382(6) 0.0280(9) Uani 1 1 d . . . . .
C6 C 0.7076(3) 0.2371(3) 0.4101(7) 0.0301(10) Uani 1 1 d . . . . .
C18 C 1.0204(3) 0.4085(3) 0.7951(7) 0.0357(11) Uani 1 1 d . . . . .
H18 H 1.023800 0.379626 0.927452 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5715(3) 0.2111(3) 0.3484(7) 0.0376(11) Uani 1 1 d . . . . .
H8A H 0.565610 0.246805 0.232862 0.045 Uiso 1 1 calc R U . . .
H8B H 0.535193 0.170496 0.329475 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8414(2) 0.2668(2) 0.4741(6) 0.0275(9) Uani 1 1 d . . . . .
H14 H 0.829899 0.251755 0.620140 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5751(3) 0.3804(3) 0.4745(9) 0.0436(12) Uani 1 1 d . . . . .
H24A H 0.571455 0.368102 0.326481 0.065 Uiso 1 1 calc R U . . .
H24B H 0.606558 0.424200 0.491994 0.065 Uiso 1 1 calc R U . . .
H24C H 0.525618 0.390653 0.529776 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7898(3) 0.2389(3) 0.1031(7) 0.0343(10) Uani 1 1 d . . . . .
H28A H 0.837855 0.223852 0.046071 0.051 Uiso 1 1 calc R U . . .
H28B H 0.783144 0.292339 0.083115 0.051 Uiso 1 1 calc R U . . .
H28C H 0.750140 0.212159 0.031376 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7448(3) 0.3587(3) 0.5700(7) 0.0338(10) Uani 1 1 d . . . . .
H12A H 0.752296 0.359046 0.722419 0.041 Uiso 1 1 calc R U . . .
H12B H 0.724350 0.407531 0.529766 0.041 Uiso 1 1 calc R U . . .
C27 C 0.9576(3) 0.2793(3) 0.2425(7) 0.0338(11) Uani 1 1 d . . . . .
H27A H 1.011403 0.284677 0.256124 0.051 Uiso 1 1 calc R U . . .
H27B H 0.935632 0.327546 0.209257 0.051 Uiso 1 1 calc R U . . .
H27C H 0.946413 0.244091 0.131035 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9395(3) 0.1349(3) 0.6891(7) 0.0370(11) Uani 1 1 d . . . . .
H25A H 0.890350 0.142597 0.749772 0.055 Uiso 1 1 calc R U . . .
H25B H 0.976754 0.160487 0.773627 0.055 Uiso 1 1 calc R U . . .
H25C H 0.950661 0.081773 0.685722 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6098(3) 0.3318(3) 0.8279(8) 0.0434(12) Uani 1 1 d . . . . .
H26A H 0.558721 0.339146 0.875505 0.065 Uiso 1 1 calc R U . . .
H26B H 0.638465 0.377005 0.852766 0.065 Uiso 1 1 calc R U . . .
H26C H 0.632122 0.290518 0.904337 0.065 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
O15 C17 1.434(6) . ?
O15 C16 1.433(5) . ?
O20 C19 1.337(6) . ?
O23 C9 1.222(6) . ?
O22 C18 1.412(6) . ?
O21 C19 1.211(6) . ?
C2 C3 1.544(6) . ?
C2 C1 1.562(6) . ?
C2 C25 1.533(6) . ?
C4 C3 1.526(7) . ?
C4 C5 1.538(6) . ?
C17 C16 1.442(7) . ?
C17 C18 1.517(7) . ?
C16 C1 1.539(6) . ?
C10 C9 1.518(7) . ?
C10 C11 1.540(6) . ?
C10 C24 1.552(7) . ?
C10 C26 1.540(6) . ?
C7 C6 1.504(6) . ?
C7 C8 1.531(7) . ?
C13 C14 1.521(6) . ?
C13 C12 1.534(6) . ?
C9 C8 1.480(7) . ?
C1 C14 1.550(6) . ?
C1 C27 1.536(6) . ?
C11 C6 1.352(6) . ?
C11 C12 1.517(7) . ?
C19 C18 1.491(7) . ?
C5 C6 1.539(6) . ?
C5 C14 1.553(6) . ?
C5 C28 1.549(6) . ?

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
C16 O15 C17 60.4(3) . . ?
C3 C2 C1 110.6(4) . . ?
C25 C2 C3 110.0(4) . . ?
C25 C2 C1 115.4(4) . . ?
C3 C4 C5 112.6(4) . . ?
O15 C17 C16 59.8(3) . . ?
O15 C17 C18 116.0(4) . . ?
C16 C17 C18 123.1(4) . . ?
O15 C16 C17 59.8(3) . . ?
O15 C16 C1 116.8(4) . . ?
C17 C16 C1 125.3(4) . . ?
C9 C10 C11 110.8(4) . . ?
C9 C10 C24 105.9(4) . . ?
C9 C10 C26 110.0(4) . . ?
C11 C10 C24 110.3(4) . . ?
C11 C10 C26 110.8(4) . . ?
C26 C10 C24 108.9(4) . . ?
C6 C7 C8 113.2(4) . . ?
C14 C13 C12 108.9(4) . . ?
C4 C3 C2 113.4(4) . . ?
O23 C9 C10 121.6(4) . . ?
O23 C9 C8 122.9(5) . . ?
C8 C9 C10 115.5(4) . . ?
C16 C1 C2 107.4(3) . . ?
C16 C1 C14 106.2(3) . . ?
C14 C1 C2 110.6(4) . . ?
C27 C1 C2 109.2(4) . . ?
C27 C1 C16 109.5(4) . . ?
C27 C1 C14 113.6(4) . . ?
C6 C11 C10 122.8(4) . . ?
C6 C11 C12 122.5(4) . . ?
C12 C11 C10 114.7(4) . . ?
O20 C19 C18 113.4(4) . . ?
O21 C19 O20 123.8(5) . . ?
O21 C19 C18 122.7(5) . . ?
C4 C5 C6 110.6(4) . . ?
C4 C5 C14 107.9(4) . . ?
C4 C5 C28 108.9(3) . . ?
C6 C5 C14 108.5(3) . . ?
C6 C5 C28 106.3(4) . . ?
C28 C5 C14 114.7(4) . . ?
C7 C6 C5 115.9(4) . . ?
C11 C6 C7 121.2(4) . . ?
C11 C6 C5 122.9(4) . . ?
O22 C18 C17 109.3(4) . . ?
O22 C18 C19 110.3(4) . . ?
C19 C18 C17 110.8(4) . . ?
C9 C8 C7 106.7(4) . . ?
C13 C14 C1 115.1(4) . . ?
C13 C14 C5 109.4(4) . . ?
C1 C14 C5 117.0(4) . . ?
C11 C12 C13 113.4(4) . . ?


_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 2.612
_oxdiff_exptl_absorpt_empirical_full_min 0.535
