# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sliu3cult_auto
_database_code_depnum_ccdc_archive 'CCDC 2356608'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2024-05-19 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 O'
_chemical_formula_sum            'C23 H18 O'
_chemical_formula_weight         310.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H18 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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.33817(7)
_cell_length_b                   10.45428(8)
_cell_length_c                   14.51868(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1569.15(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9042
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.9520
_cell_measurement_theta_min      4.2760
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.904
_diffrn_reflns_theta_min         5.214
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    108.00 174.00   1.00    5.00    --  112.00 111.00   0.00   66
  2  ω     20.00 116.00   1.00    2.00    --   41.13  37.00-180.00   96
  3  ω     15.00 111.00   1.00    2.00    --   41.13  57.00  60.00   96
  4  ω     40.00  97.00   1.00    2.00    --   41.13-125.00-180.00   57
  5  ω    -19.00  73.00   1.00    2.00    --   41.13 -77.00 -90.00   92
  6  ω     37.00 140.00   1.00    5.00    --  112.00 -30.00  30.00  103
  7  ω     37.00 109.00   1.00    5.00    --  112.00-111.00 -60.00   72
  8  ω     50.00 109.00   1.00    5.00    --  112.00-111.00-150.00   59
  9  ω    111.00 164.00   1.00    5.00    --  112.00 111.00 -30.00   53
 10  ω     86.00 176.00   1.00    5.00    --  112.00  45.00  60.00   90
 11  ω     43.00 108.00   1.00    5.00    --  112.00-111.00  30.00   65
 12  ω     39.00 140.00   1.00    5.00    --  112.00 -30.00-120.00  101
 13  ω     37.00 141.00   1.00    5.00    --  112.00 -77.00  30.00  104
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0392724000
_diffrn_orient_matrix_UB_12      -0.1124585000
_diffrn_orient_matrix_UB_13      0.0626094000
_diffrn_orient_matrix_UB_21      -0.0689853000
_diffrn_orient_matrix_UB_22      0.0939258000
_diffrn_orient_matrix_UB_23      0.0653330000
_diffrn_orient_matrix_UB_31      -0.1260468000
_diffrn_orient_matrix_UB_32      -0.0164154000
_diffrn_orient_matrix_UB_33      -0.0553849000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                3215
_reflns_number_total             3252
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1339 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       0.0035(8)
_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   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.174
_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)+(0.0503P)²+0.2747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0865
_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:
 C1(H1), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
;
_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 0.22701(11) 0.25882(11) 0.28588(8) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.14178(16) 0.23202(16) 0.36382(11) 0.0157(3) Uani 1 1 d . . . . .
H1 H 0.1260 0.1383 0.3719 0.019 Uiso 1 1 calc R U . . .
C2 C 0.01891(17) 0.30462(16) 0.34697(11) 0.0155(3) Uani 1 1 d . . . . .
C3 C -0.10484(16) 0.25286(17) 0.34027(11) 0.0179(3) Uani 1 1 d . . . . .
H3 H -0.1183 0.1638 0.3489 0.022 Uiso 1 1 calc R U . . .
C4 C -0.20878(17) 0.33365(18) 0.32077(12) 0.0200(4) Uani 1 1 d . . . . .
H4 H -0.2936 0.2993 0.3159 0.024 Uiso 1 1 calc R U . . .
C5 C -0.18910(17) 0.46440(18) 0.30843(12) 0.0194(4) Uani 1 1 d . . . . .
H5 H -0.2605 0.5186 0.2951 0.023 Uiso 1 1 calc R U . . .
C6 C -0.06540(16) 0.51598(17) 0.31550(11) 0.0167(3) Uani 1 1 d . . . . .
H6 H -0.0523 0.6052 0.3074 0.020 Uiso 1 1 calc R U . . .
C7 C 0.03918(16) 0.43590(16) 0.33448(11) 0.0142(3) Uani 1 1 d . . . . .
C8 C 0.17494(16) 0.47890(16) 0.33802(11) 0.0141(3) Uani 1 1 d . . . . .
H8 H 0.1912 0.5716 0.3254 0.017 Uiso 1 1 calc R U . . .
C9 C 0.27016(16) 0.41145(16) 0.40351(11) 0.0146(3) Uani 1 1 d . . . . .
C10 C 0.21438(17) 0.29012(16) 0.44587(11) 0.0163(3) Uani 1 1 d . . . . .
H10A H 0.1549 0.3100 0.4974 0.020 Uiso 1 1 calc R U . . .
H10B H 0.2836 0.2324 0.4681 0.020 Uiso 1 1 calc R U . . .
C11 C 0.36583(16) 0.48737(16) 0.45770(11) 0.0153(3) Uani 1 1 d . . . . .
C12 C 0.32130(18) 0.56341(17) 0.53010(12) 0.0191(4) Uani 1 1 d . . . . .
H12 H 0.2310 0.5703 0.5413 0.023 Uiso 1 1 calc R U . . .
C13 C 0.40779(19) 0.62898(18) 0.58594(12) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.3765 0.6793 0.6357 0.027 Uiso 1 1 calc R U . . .
C14 C 0.54013(19) 0.62141(19) 0.56943(13) 0.0228(4) Uani 1 1 d . . . . .
H14 H 0.5993 0.6661 0.6077 0.027 Uiso 1 1 calc R U . . .
C15 C 0.58476(18) 0.54815(18) 0.49674(13) 0.0226(4) Uani 1 1 d . . . . .
H15 H 0.6749 0.5445 0.4843 0.027 Uiso 1 1 calc R U . . .
C16 C 0.49890(17) 0.47974(18) 0.44167(12) 0.0191(4) Uani 1 1 d . . . . .
H16 H 0.5309 0.4277 0.3931 0.023 Uiso 1 1 calc R U . . .
C20 C 0.27634(15) 0.38329(16) 0.30108(11) 0.0135(3) Uani 1 1 d . . . . .
C21 C 0.37698(16) 0.41936(16) 0.23305(11) 0.0142(3) Uani 1 1 d . . . . .
C22 C 0.41632(17) 0.54633(16) 0.22230(12) 0.0166(3) Uani 1 1 d . . . . .
H22 H 0.3811 0.6107 0.2611 0.020 Uiso 1 1 calc R U . . .
C23 C 0.50663(17) 0.57928(18) 0.15537(13) 0.0196(4) Uani 1 1 d . . . . .
H23 H 0.5322 0.6660 0.1485 0.023 Uiso 1 1 calc R U . . .
C24 C 0.55958(18) 0.48619(19) 0.09856(13) 0.0221(4) Uani 1 1 d . . . . .
H24 H 0.6201 0.5091 0.0522 0.026 Uiso 1 1 calc R U . . .
C25 C 0.52323(17) 0.35897(18) 0.11014(13) 0.0207(4) Uani 1 1 d . . . . .
H25 H 0.5609 0.2945 0.0727 0.025 Uiso 1 1 calc R U . . .
C26 C 0.43196(17) 0.32599(16) 0.17638(12) 0.0170(3) Uani 1 1 d . . . . .
H26 H 0.4067 0.2391 0.1832 0.020 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 C1 1.4613(19) . ?
O1 C20 1.415(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.500(2) . ?
C1 C10 1.533(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.400(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(2) . ?
C7 C8 1.475(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.540(2) . ?
C8 C20 1.545(2) . ?
C9 C10 1.523(2) . ?
C9 C11 1.492(2) . ?
C9 C20 1.517(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.396(2) . ?
C11 C16 1.397(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C20 C21 1.483(2) . ?
C21 C22 1.397(2) . ?
C21 C26 1.397(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 H26 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
C20 O1 C1 105.84(12) . . ?
O1 C1 H1 112.1 . . ?
O1 C1 C2 106.70(13) . . ?
O1 C1 C10 103.33(13) . . ?
C2 C1 H1 112.1 . . ?
C2 C1 C10 109.93(13) . . ?
C10 C1 H1 112.1 . . ?
C3 C2 C1 126.36(15) . . ?
C3 C2 C7 120.62(16) . . ?
C7 C2 C1 112.98(15) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.10(16) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.48(16) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.32(16) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.62(16) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C8 115.90(15) . . ?
C6 C7 C2 119.86(16) . . ?
C6 C7 C8 124.16(16) . . ?
C7 C8 H8 116.7 . . ?
C7 C8 C9 119.37(14) . . ?
C7 C8 C20 115.88(14) . . ?
C9 C8 H8 116.7 . . ?
C9 C8 C20 58.94(10) . . ?
C20 C8 H8 116.7 . . ?
C10 C9 C8 112.88(14) . . ?
C11 C9 C8 120.38(14) . . ?
C11 C9 C10 118.75(14) . . ?
C11 C9 C20 126.30(14) . . ?
C20 C9 C8 60.69(10) . . ?
C20 C9 C10 104.49(13) . . ?
C1 C10 H10A 111.4 . . ?
C1 C10 H10B 111.4 . . ?
C9 C10 C1 101.62(13) . . ?
C9 C10 H10A 111.4 . . ?
C9 C10 H10B 111.4 . . ?
H10A C10 H10B 109.3 . . ?
C12 C11 C9 118.77(15) . . ?
C12 C11 C16 118.85(16) . . ?
C16 C11 C9 122.30(15) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.57(16) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.31(17) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.40(17) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.66(17) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.18(17) . . ?
C15 C16 H16 119.9 . . ?
O1 C20 C8 113.87(13) . . ?
O1 C20 C9 108.43(13) . . ?
O1 C20 C21 112.50(13) . . ?
C9 C20 C8 60.37(10) . . ?
C21 C20 C8 122.87(14) . . ?
C21 C20 C9 129.26(14) . . ?
C22 C21 C20 121.34(15) . . ?
C22 C21 C26 118.65(15) . . ?
C26 C21 C20 119.99(15) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.58(16) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.40(17) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.44(17) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.22(17) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.67(16) . . ?
C25 C26 H26 119.7 . . ?

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 C2 C3 121.59(17) . . . . ?
O1 C1 C2 C7 -56.19(18) . . . . ?
O1 C1 C10 C9 38.38(15) . . . . ?
O1 C20 C21 C22 165.02(14) . . . . ?
O1 C20 C21 C26 -13.3(2) . . . . ?
C1 O1 C20 C8 -40.95(16) . . . . ?
C1 O1 C20 C9 24.06(16) . . . . ?
C1 O1 C20 C21 173.39(13) . . . . ?
C1 C2 C3 C4 -177.54(15) . . . . ?
C1 C2 C7 C6 178.18(15) . . . . ?
C1 C2 C7 C8 1.2(2) . . . . ?
C2 C1 C10 C9 -75.20(16) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C7 C8 C9 -34.3(2) . . . . ?
C2 C7 C8 C20 33.0(2) . . . . ?
C3 C2 C7 C6 0.3(2) . . . . ?
C3 C2 C7 C8 -176.72(15) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C2 -0.5(2) . . . . ?
C5 C6 C7 C8 176.22(16) . . . . ?
C6 C7 C8 C9 148.84(16) . . . . ?
C6 C7 C8 C20 -143.80(16) . . . . ?
C7 C2 C3 C4 0.1(2) . . . . ?
C7 C8 C9 C10 10.0(2) . . . . ?
C7 C8 C9 C11 -138.52(16) . . . . ?
C7 C8 C9 C20 104.23(17) . . . . ?
C7 C8 C20 O1 -11.7(2) . . . . ?
C7 C8 C20 C9 -110.12(16) . . . . ?
C7 C8 C20 C21 129.92(16) . . . . ?
C8 C9 C10 C1 40.17(17) . . . . ?
C8 C9 C11 C12 70.7(2) . . . . ?
C8 C9 C11 C16 -112.80(19) . . . . ?
C8 C9 C20 O1 -107.53(14) . . . . ?
C8 C9 C20 C21 109.97(19) . . . . ?
C8 C20 C21 C22 22.9(2) . . . . ?
C8 C20 C21 C26 -155.37(15) . . . . ?
C9 C8 C20 O1 98.40(15) . . . . ?
C9 C8 C20 C21 -119.95(17) . . . . ?
C9 C11 C12 C13 175.81(16) . . . . ?
C9 C11 C16 C15 -177.15(16) . . . . ?
C9 C20 C21 C22 -53.7(2) . . . . ?
C9 C20 C21 C26 128.06(18) . . . . ?
C10 C1 C2 C3 -127.01(17) . . . . ?
C10 C1 C2 C7 55.20(18) . . . . ?
C10 C9 C11 C12 -76.0(2) . . . . ?
C10 C9 C11 C16 100.53(19) . . . . ?
C10 C9 C20 O1 0.86(17) . . . . ?
C10 C9 C20 C8 108.39(14) . . . . ?
C10 C9 C20 C21 -141.65(17) . . . . ?
C11 C9 C10 C1 -170.79(14) . . . . ?
C11 C9 C20 O1 144.57(15) . . . . ?
C11 C9 C20 C8 -107.90(18) . . . . ?
C11 C9 C20 C21 2.1(3) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C12 C11 C16 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 -1.6(3) . . . . ?
C14 C15 C16 C11 1.9(3) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
C20 O1 C1 C2 76.63(15) . . . . ?
C20 O1 C1 C10 -39.27(15) . . . . ?
C20 C8 C9 C10 -94.27(15) . . . . ?
C20 C8 C9 C11 117.25(17) . . . . ?
C20 C9 C10 C1 -23.75(16) . . . . ?
C20 C9 C11 C12 144.83(17) . . . . ?
C20 C9 C11 C16 -38.7(3) . . . . ?
C20 C21 C22 C23 -177.12(15) . . . . ?
C20 C21 C26 C25 177.81(16) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C21 C26 C25 -0.5(2) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C26 1.8(3) . . . . ?
C24 C25 C26 C21 -1.0(3) . . . . ?
C26 C21 C22 C23 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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.645
_oxdiff_exptl_absorpt_empirical_full_min 0.855
