# Electronic Supplementary Material (ESI) 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_221127_auto
_database_code_depnum_ccdc_archive 'CCDC 2267215'
loop_
_audit_author_name
_audit_author_address
'Bin Wang'
;Anhui University of Chinese Medicine
China
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H18 N2 O'
_chemical_formula_sum            'C20 H18 N2 O'
_chemical_formula_weight         302.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2O2
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'
N N 0.0311 0.0180 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.00483(6)
_cell_length_b                   7.13118(10)
_cell_length_c                   37.8376(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6595(9)
_cell_angle_gamma                90
_cell_volume                     1619.58(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6546
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0700
_cell_measurement_theta_min      4.6800
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            10118
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.976
_diffrn_reflns_theta_min         4.677
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4337
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -61.00   0.50    2.00    --  -41.76 -38.00 -90.00   50
  2  ω    -83.00 -21.00   0.50    2.00    --  -41.76 -38.00 -30.00  124
  3  ω    -76.00  -7.00   0.50    2.00    --  -41.76 125.00-150.00  138
  4  ω   -114.00 -15.00   0.50    2.00    --  -41.76 -57.00 -90.00  198
  5  ω    -49.00 -23.00   0.50    2.00    --  -41.76 -57.00 -30.00   52
  6  ω    -20.00  62.00   0.50    2.00    --   41.76 -77.00 150.00  164
  7  ω    103.00 165.00   0.50    4.00    --  106.05  77.00  90.00  124
  8  ω     23.00  97.00   0.50    4.00    --  106.05 -94.00  60.00  148
  9  ω     78.00 104.00   0.50    4.00    --  106.05  61.00 -46.01   52
 10  ω     77.00 116.00   0.50    4.00    --  106.05  61.00   0.00   78
 11  ω    125.00 176.00   0.50    4.00    --  106.05  61.00   0.00  102
 12  ω     77.00 169.00   0.50    4.00    --  106.05  61.00  60.00  184
 13  ω     78.00 127.00   0.50    4.00    --  106.05  61.00 -90.00   98
 14  ω     77.00 103.00   0.50    4.00    --  106.05  61.00 -30.00   52
 15  ω    111.00 178.00   0.50    4.00    --  106.05  70.00 -72.77  134
 16  ω     83.00 109.00   0.50    4.00    --  106.05  45.00   0.00   52
 17  ω     85.00 112.00   0.50    4.00    --  106.05  45.00 -60.00   54
 18  ω    102.00 157.00   0.50    4.00    --  106.05 125.00 120.00  110
 19  ω     77.00 103.00   0.50    4.00    --  106.05  61.00  30.00   52
 20  ω    127.00 173.00   0.50    4.00    --  106.05  61.00 -30.00   92
 21  ω     82.00 112.00   0.50    4.00    --  106.05  45.00  60.00   60
 22  ω     80.00  89.00   0.50    4.00    --  106.05  45.00  30.00   18
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2320389000
_diffrn_orient_matrix_UB_12      0.0568064000
_diffrn_orient_matrix_UB_13      -0.0126526000
_diffrn_orient_matrix_UB_21      -0.0830209000
_diffrn_orient_matrix_UB_22      -0.0202017000
_diffrn_orient_matrix_UB_23      -0.0387256000
_diffrn_orient_matrix_UB_31      -0.0716630000
_diffrn_orient_matrix_UB_32      0.2074049000
_diffrn_orient_matrix_UB_33      -0.0002906000
_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_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2907
_reflns_number_total             3111
_reflns_odcompleteness_completeness 97.91
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.040
_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)+(0.0670P)²+0.2295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1241
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C8(H8), C3(H3), C12(H12), C11(H11), C2(H2), C5(H5), C6(H6)
1.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.21767(15) 0.21466(16) 0.75924(2) 0.0686(3) Uani 1 1 d . . . . .
N1 N 0.16131(19) 0.2143(2) 0.72294(3) 0.0678(3) Uani 1 1 d . . . . .
C13 C 0.33973(19) 0.23937(16) 0.59289(3) 0.0496(3) Uani 1 1 d . . . . .
C9 C 0.3506(2) 0.23003(16) 0.70679(3) 0.0513(3) Uani 1 1 d . . . . .
C7 C 0.4417(2) 0.23156(17) 0.76334(3) 0.0529(3) Uani 1 1 d . . . . .
C15 C 0.5311(2) 0.29562(18) 0.64940(3) 0.0541(3) Uani 1 1 d . . . . .
H15 H 0.6580 0.3366 0.6618 0.065 Uiso 1 1 calc R U . . .
C10 C 0.3491(2) 0.23172(16) 0.66783(3) 0.0489(3) Uani 1 1 d . . . . .
C14 C 0.5250(2) 0.29878(18) 0.61276(3) 0.0543(3) Uani 1 1 d . . . . .
H14 H 0.6490 0.3421 0.6011 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5274(2) 0.23398(16) 0.79982(3) 0.0516(3) Uani 1 1 d . . . . .
C1 C 0.6812(2) 0.24943(17) 0.86976(4) 0.0587(3) Uani 1 1 d . . . . .
C8 C 0.5326(2) 0.24286(17) 0.73124(3) 0.0534(3) Uani 1 1 d . . . . .
H8 H 0.6826 0.2562 0.7263 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3947(2) 0.17168(18) 0.82701(3) 0.0576(3) Uani 1 1 d . . . . .
H3 H 0.2532 0.1246 0.8217 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1588(2) 0.17511(19) 0.61200(3) 0.0570(3) Uani 1 1 d . . . . .
H12 H 0.0317 0.1338 0.5997 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1628(2) 0.17100(19) 0.64833(3) 0.0565(3) Uani 1 1 d . . . . .
H11 H 0.0392 0.1270 0.6600 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3239(2) 0.25128(19) 0.55258(3) 0.0571(3) Uani 1 1 d . . . . .
C2 C 0.4699(2) 0.17875(19) 0.86167(4) 0.0619(3) Uani 1 1 d . . . . .
H2 H 0.3799 0.1365 0.8796 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7408(2) 0.30181(19) 0.80816(4) 0.0600(3) Uani 1 1 d . . . . .
H5 H 0.8324 0.3413 0.7902 0.072 Uiso 1 1 calc R U . . .
C6 C 0.8159(2) 0.31037(19) 0.84287(4) 0.0626(3) Uani 1 1 d . . . . .
H6 H 0.9574 0.3571 0.8483 0.075 Uiso 1 1 calc R U . . .
C20 C 0.7569(3) 0.2612(2) 0.90608(4) 0.0720(4) Uani 1 1 d . . . . .
C18 C 0.5532(2) 0.2688(2) 0.53624(4) 0.0706(4) Uani 1 1 d . . . . .
H18A H 0.6218 0.3842 0.5438 0.106 Uiso 1 1 calc R U . . .
H18B H 0.5365 0.2678 0.5109 0.106 Uiso 1 1 calc R U . . .
H18C H 0.6451 0.1653 0.5438 0.106 Uiso 1 1 calc R U . . .
N2 N 0.8139(3) 0.2692(2) 0.93510(4) 0.1009(5) Uani 1 1 d . . . . .
C17 C 0.1876(3) 0.4268(3) 0.54274(4) 0.0813(5) Uani 1 1 d . . . . .
H17A H 0.0440 0.4192 0.5532 0.122 Uiso 1 1 calc R U . . .
H17B H 0.1692 0.4346 0.5175 0.122 Uiso 1 1 calc R U . . .
H17C H 0.2643 0.5364 0.5514 0.122 Uiso 1 1 calc R U . . .
C19 C 0.2099(3) 0.0767(3) 0.53686(4) 0.0836(5) Uani 1 1 d . . . . .
H19A H 0.2910 -0.0332 0.5442 0.125 Uiso 1 1 calc R U . . .
H19B H 0.2071 0.0848 0.5115 0.125 Uiso 1 1 calc R U . . .
H19C H 0.0602 0.0692 0.5450 0.125 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 N1 1.4050(15) . ?
O1 C7 1.3553(16) . ?
N1 C9 1.3111(16) . ?
C13 C14 1.3907(17) . ?
C13 C12 1.3993(17) . ?
C13 C16 1.5279(18) . ?
C9 C10 1.4739(17) . ?
C9 C8 1.4143(18) . ?
C7 C4 1.4592(18) . ?
C7 C8 1.3481(17) . ?
C15 H15 0.9300 . ?
C15 C10 1.3897(17) . ?
C15 C14 1.3860(17) . ?
C10 C11 1.3912(18) . ?
C14 H14 0.9300 . ?
C4 C3 1.3926(17) . ?
C4 C5 1.3969(18) . ?
C1 C2 1.3912(19) . ?
C1 C6 1.388(2) . ?
C1 C20 1.437(2) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.3754(19) . ?
C12 H12 0.9300 . ?
C12 C11 1.3746(18) . ?
C11 H11 0.9300 . ?
C16 C18 1.5305(18) . ?
C16 C17 1.536(2) . ?
C16 C19 1.533(2) . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.378(2) . ?
C6 H6 0.9300 . ?
C20 N2 1.142(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
C7 O1 N1 108.79(9) . . ?
C9 N1 O1 105.54(10) . . ?
C14 C13 C12 116.19(11) . . ?
C14 C13 C16 123.25(11) . . ?
C12 C13 C16 120.48(11) . . ?
N1 C9 C10 119.12(12) . . ?
N1 C9 C8 111.39(11) . . ?
C8 C9 C10 129.50(11) . . ?
O1 C7 C4 115.53(11) . . ?
C8 C7 O1 109.20(12) . . ?
C8 C7 C4 135.27(12) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C10 120.60(11) . . ?
C15 C10 C9 121.49(11) . . ?
C15 C10 C11 117.88(12) . . ?
C11 C10 C9 120.63(11) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.22(11) . . ?
C15 C14 H14 118.9 . . ?
C3 C4 C7 120.10(12) . . ?
C3 C4 C5 118.96(12) . . ?
C5 C4 C7 120.93(11) . . ?
C2 C1 C20 119.52(13) . . ?
C6 C1 C2 119.97(13) . . ?
C6 C1 C20 120.51(14) . . ?
C9 C8 H8 127.5 . . ?
C7 C8 C9 105.07(11) . . ?
C7 C8 H8 127.5 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 120.91(12) . . ?
C2 C3 H3 119.5 . . ?
C13 C12 H12 118.9 . . ?
C11 C12 C13 122.15(11) . . ?
C11 C12 H12 118.9 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.95(11) . . ?
C12 C11 H11 119.5 . . ?
C13 C16 C18 112.17(11) . . ?
C13 C16 C17 107.74(11) . . ?
C13 C16 C19 110.88(11) . . ?
C18 C16 C17 108.36(12) . . ?
C18 C16 C19 107.85(12) . . ?
C19 C16 C17 109.81(13) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.69(12) . . ?
C3 C2 H2 120.2 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.26(12) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.21(13) . . ?
C5 C6 H6 119.9 . . ?
N2 C20 C1 178.9(2) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 N1 C9 C10 179.28(10) . . . . ?
O1 N1 C9 C8 -0.57(15) . . . . ?
O1 C7 C4 C3 16.73(17) . . . . ?
O1 C7 C4 C5 -161.96(12) . . . . ?
O1 C7 C8 C9 -0.56(14) . . . . ?
N1 O1 C7 C4 -179.93(10) . . . . ?
N1 O1 C7 C8 0.24(14) . . . . ?
N1 C9 C10 C15 163.07(13) . . . . ?
N1 C9 C10 C11 -16.13(18) . . . . ?
N1 C9 C8 C7 0.72(15) . . . . ?
C13 C12 C11 C10 0.1(2) . . . . ?
C9 C10 C11 C12 178.90(11) . . . . ?
C7 O1 N1 C9 0.21(14) . . . . ?
C7 C4 C3 C2 -177.82(12) . . . . ?
C7 C4 C5 C6 177.33(12) . . . . ?
C15 C10 C11 C12 -0.33(19) . . . . ?
C10 C9 C8 C7 -179.11(12) . . . . ?
C10 C15 C14 C13 0.1(2) . . . . ?
C14 C13 C12 C11 0.14(19) . . . . ?
C14 C13 C16 C18 19.91(18) . . . . ?
C14 C13 C16 C17 -99.27(15) . . . . ?
C14 C13 C16 C19 140.55(13) . . . . ?
C14 C15 C10 C9 -179.00(11) . . . . ?
C14 C15 C10 C11 0.23(19) . . . . ?
C4 C7 C8 C9 179.66(13) . . . . ?
C4 C3 C2 C1 0.1(2) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C8 C9 C10 C15 -17.11(19) . . . . ?
C8 C9 C10 C11 163.69(13) . . . . ?
C8 C7 C4 C3 -163.49(15) . . . . ?
C8 C7 C4 C5 17.8(2) . . . . ?
C3 C4 C5 C6 -1.38(19) . . . . ?
C12 C13 C14 C15 -0.24(19) . . . . ?
C12 C13 C16 C18 -163.40(13) . . . . ?
C12 C13 C16 C17 77.42(15) . . . . ?
C12 C13 C16 C19 -42.76(17) . . . . ?
C16 C13 C14 C15 176.58(12) . . . . ?
C16 C13 C12 C11 -176.78(12) . . . . ?
C2 C1 C6 C5 0.3(2) . . . . ?
C5 C4 C3 C2 0.9(2) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
C20 C1 C2 C3 178.37(13) . . . . ?
C20 C1 C6 C5 -178.84(13) . . . . ?

_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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.678
