# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_r20220513a
_database_code_depnum_ccdc_archive 'CCDC 2174797'
loop_
_audit_author_name
_audit_author_address
DAN
;cwnu
China
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2022-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H26 O4 S'
_chemical_formula_sum            'C18 H26 O4 S'
_chemical_formula_weight         338.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 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 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.8033(6)
_cell_length_b                   19.8092(9)
_cell_length_c                   9.7119(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.003(8)
_cell_angle_gamma                90
_cell_volume                     1722.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7394
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      31.7370
_cell_measurement_theta_min      2.4750
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    3.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  35.00   1.00    3.00    --  -25.00  45.00  90.00  150
  3  ω   -115.00   5.00   1.00    3.00    --  -25.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku mm007 Saturn70'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0589349000
_diffrn_orient_matrix_UB_12      -0.0237332000
_diffrn_orient_matrix_UB_13      -0.0178891000
_diffrn_orient_matrix_UB_21      0.0529125000
_diffrn_orient_matrix_UB_22      -0.0264494000
_diffrn_orient_matrix_UB_23      0.0284369000
_diffrn_orient_matrix_UB_31      0.0001849000
_diffrn_orient_matrix_UB_32      0.0045214000
_diffrn_orient_matrix_UB_33      0.0724949000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2734
_reflns_number_total             3521
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0105(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.047
_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)+(0.0501P)²+0.5440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1239
_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 Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_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
S1 S -0.12523(5) 0.29362(2) 0.24971(6) 0.02371(17) Uani 1 1 d . . . . .
O1 O -0.21483(16) 0.33957(7) 0.13230(16) 0.0323(4) Uani 1 1 d . . . . .
O2 O -0.09851(17) 0.31134(8) 0.40318(16) 0.0326(4) Uani 1 1 d . . . . .
O3 O 0.26912(19) 0.29609(8) 0.1236(2) 0.0437(5) Uani 1 1 d . . . . .
O4 O 0.29820(18) 0.40746(8) 0.17204(17) 0.0371(4) Uani 1 1 d . . . . .
C1 C -0.3644(2) 0.21558(11) 0.2074(3) 0.0311(5) Uani 1 1 d . . . . .
H1A H -0.360973 0.193752 0.300451 0.037 Uiso 1 1 calc R U . . .
H1B H -0.390133 0.263697 0.210890 0.037 Uiso 1 1 calc R U . . .
C2 C -0.4875(2) 0.18226(12) 0.0712(3) 0.0369(6) Uani 1 1 d . . . . .
H2A H -0.584887 0.194477 0.072509 0.044 Uiso 1 1 calc R U . . .
H2B H -0.484731 0.202142 -0.021149 0.044 Uiso 1 1 calc R U . . .
C3 C -0.4822(2) 0.10552(11) 0.0585(3) 0.0346(5) Uani 1 1 d . . . . .
H3A H -0.577075 0.090233 -0.022478 0.042 Uiso 1 1 calc R U . . .
H3B H -0.476210 0.085373 0.154137 0.042 Uiso 1 1 calc R U . . .
C4 C -0.3517(2) 0.07802(11) 0.0252(2) 0.0332(5) Uani 1 1 d . . . . .
H4A H -0.390352 0.041728 -0.050980 0.040 Uiso 1 1 calc R U . . .
H4B H -0.315046 0.114766 -0.020001 0.040 Uiso 1 1 calc R U . . .
C5 C -0.2198(2) 0.05022(11) 0.1608(3) 0.0363(5) Uani 1 1 d . . . . .
H5A H -0.245161 0.003699 0.179377 0.044 Uiso 1 1 calc R U . . .
H5B H -0.133488 0.046985 0.132940 0.044 Uiso 1 1 calc R U . . .
C6 C -0.1698(3) 0.08898(11) 0.3084(2) 0.0339(5) Uani 1 1 d . . . . .
H6A H -0.095451 0.061129 0.388508 0.041 Uiso 1 1 calc R U . . .
H6B H -0.257165 0.094350 0.334064 0.041 Uiso 1 1 calc R U . . .
C7 C -0.1020(2) 0.15855(11) 0.3118(2) 0.0318(5) Uani 1 1 d . . . . .
H7A H -0.014810 0.153428 0.285838 0.038 Uiso 1 1 calc R U . . .
H7B H -0.064926 0.176155 0.416046 0.038 Uiso 1 1 calc R U . . .
C8 C -0.2081(2) 0.21120(9) 0.2052(2) 0.0227(4) Uani 1 1 d . . . . .
H8 H -0.221539 0.199923 0.100096 0.027 Uiso 1 1 calc R U . . .
C9 C 0.0503(2) 0.28416(10) 0.2373(2) 0.0258(5) Uani 1 1 d . . . . .
H9A H 0.119639 0.258852 0.326149 0.031 Uiso 1 1 calc R U . . .
H9B H 0.036690 0.257928 0.145895 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1176(2) 0.35295(11) 0.2307(2) 0.0287(5) Uani 1 1 d . . . . .
H10A H 0.037793 0.383648 0.165531 0.034 Uiso 1 1 calc R U . . .
H10B H 0.162100 0.372747 0.333096 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2360(2) 0.34687(11) 0.1696(2) 0.0287(5) Uani 1 1 d . . . . .
C12 C 0.4084(3) 0.41224(13) 0.1058(3) 0.0406(6) Uani 1 1 d . . . . .
H12A H 0.467930 0.370176 0.126209 0.049 Uiso 1 1 calc R U . . .
H12B H 0.477299 0.450297 0.152206 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3302(2) 0.42305(11) -0.0610(2) 0.0294(5) Uani 1 1 d . . . . .
C14 C 0.2772(2) 0.48664(12) -0.1177(3) 0.0333(5) Uani 1 1 d . . . . .
H14 H 0.295750 0.523804 -0.050689 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1977(2) 0.49648(12) -0.2710(3) 0.0358(5) Uani 1 1 d . . . . .
H15 H 0.162826 0.540292 -0.308705 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1691(2) 0.44260(12) -0.3689(3) 0.0343(5) Uani 1 1 d . . . . .
H16 H 0.112789 0.449177 -0.473808 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2226(2) 0.37895(12) -0.3144(3) 0.0336(5) Uani 1 1 d . . . . .
H17 H 0.203106 0.341930 -0.381885 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3043(2) 0.36931(11) -0.1614(3) 0.0328(5) Uani 1 1 d . . . . .
H18 H 0.343080 0.325861 -0.124619 0.039 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
S1 O1 1.4440(15) . ?
S1 O2 1.4477(15) . ?
S1 C8 1.7964(19) . ?
S1 C9 1.783(2) . ?
O3 C11 1.198(3) . ?
O4 C11 1.342(2) . ?
O4 C12 1.468(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(3) . ?
C1 C8 1.543(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.541(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.524(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.521(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.525(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.538(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.527(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.507(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.499(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.396(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9500 . ?

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 S1 O2 117.22(9) . . ?
O1 S1 C8 108.21(9) . . ?
O1 S1 C9 107.87(9) . . ?
O2 S1 C8 110.04(9) . . ?
O2 S1 C9 108.63(10) . . ?
C9 S1 C8 104.05(9) . . ?
C11 O4 C12 117.39(18) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C2 C1 C8 113.70(18) . . ?
C8 C1 H1A 108.8 . . ?
C8 C1 H1B 108.8 . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
C3 C2 C1 117.27(18) . . ?
C3 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C2 C3 C4 115.25(18) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 C3 115.54(18) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C4 C5 H5A 107.9 . . ?
C4 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 C4 117.82(18) . . ?
C6 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
C5 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
C5 C6 C7 116.56(19) . . ?
H6A C6 H6B 107.3 . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C6 C7 C8 115.41(17) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
S1 C8 H8 107.9 . . ?
C1 C8 S1 107.46(13) . . ?
C1 C8 H8 107.9 . . ?
C7 C8 S1 109.80(13) . . ?
C7 C8 C1 115.61(17) . . ?
C7 C8 H8 107.9 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 S1 110.77(14) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.12(17) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
O3 C11 O4 124.6(2) . . ?
O3 C11 C10 125.65(19) . . ?
O4 C11 C10 109.78(19) . . ?
O4 C12 H12A 109.7 . . ?
O4 C12 H12B 109.7 . . ?
O4 C12 C13 109.78(18) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 C18 118.8(2) . . ?
C18 C13 C12 120.9(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 H18 119.8 . . ?

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
S1 C9 C10 C11 -161.16(14) . . . . ?
O1 S1 C8 C1 -63.33(16) . . . . ?
O1 S1 C8 C7 170.17(14) . . . . ?
O1 S1 C9 C10 50.16(17) . . . . ?
O2 S1 C8 C1 65.91(16) . . . . ?
O2 S1 C8 C7 -60.59(17) . . . . ?
O2 S1 C9 C10 -77.86(16) . . . . ?
O4 C12 C13 C14 78.6(2) . . . . ?
O4 C12 C13 C18 -99.0(2) . . . . ?
C1 C2 C3 C4 -68.7(3) . . . . ?
C2 C1 C8 S1 133.36(17) . . . . ?
C2 C1 C8 C7 -103.6(2) . . . . ?
C2 C3 C4 C5 100.6(2) . . . . ?
C3 C4 C5 C6 -41.2(3) . . . . ?
C4 C5 C6 C7 -67.1(3) . . . . ?
C5 C6 C7 C8 64.0(3) . . . . ?
C6 C7 C8 S1 168.22(16) . . . . ?
C6 C7 C8 C1 46.5(3) . . . . ?
C8 S1 C9 C10 164.94(15) . . . . ?
C8 C1 C2 C3 67.8(3) . . . . ?
C9 S1 C8 C1 -177.87(14) . . . . ?
C9 S1 C8 C7 55.64(17) . . . . ?
C9 C10 C11 O3 3.9(3) . . . . ?
C9 C10 C11 O4 -176.96(17) . . . . ?
C11 O4 C12 C13 84.8(2) . . . . ?
C12 O4 C11 O3 3.6(3) . . . . ?
C12 O4 C11 C10 -175.50(17) . . . . ?
C12 C13 C14 C15 -176.47(19) . . . . ?
C12 C13 C18 C17 175.32(19) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C13 C18 C17 -2.4(3) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C13 1.7(3) . . . . ?
C18 C13 C14 C15 1.2(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.930
_oxdiff_exptl_absorpt_empirical_full_min 0.471
