# 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_hw
_database_code_depnum_ccdc_archive 'CCDC 2067970'
loop_
_audit_author_name
_audit_author_address
Huweiwei
;Northwest A and F University
China
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_audit_creation_date             2020-08-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H15 N O'
_chemical_formula_sum            'C22 H15 N O'
_chemical_formula_weight         309.35
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.1658(3)
_cell_length_b                   8.4660(2)
_cell_length_c                   27.5760(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3073.67(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3472
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      73.1470
_cell_measurement_theta_min      3.1700
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7615
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.485
_diffrn_reflns_theta_min         3.205
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  82.00   1.00    1.00    --   41.11 -99.00 150.00   62
  2  ω     54.00 101.00   1.00    1.00    --  106.95-108.00 -33.00   47
  3  ω     39.00 131.00   1.00    1.00    --  106.95 -61.00 -30.00   92
  4  ω     91.00 167.00   1.00    1.00    --  106.95  45.00 150.00   76
  5  ω     96.00 122.00   1.00    1.00    --  106.95 125.00 -30.00   26
  6  ω     98.00 124.00   1.00    1.00    --  106.95 125.00-120.00   26
  7  ω    -34.00  -7.00   1.00    1.00    --  -41.11 125.00-180.00   27
  8  ω    -93.00 -67.00   1.00    1.00    --  -41.11 125.00-180.00   26
  9  ω   -112.00 -31.00   1.00    1.00    --  -41.11 -38.00 120.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1099785000
_diffrn_orient_matrix_UB_12      0.0504894000
_diffrn_orient_matrix_UB_13      -0.0111477000
_diffrn_orient_matrix_UB_21      -0.0292563000
_diffrn_orient_matrix_UB_22      -0.0289541000
_diffrn_orient_matrix_UB_23      0.0533743000
_diffrn_orient_matrix_UB_31      0.0273019000
_diffrn_orient_matrix_UB_32      0.1723543000
_diffrn_orient_matrix_UB_33      0.0121921000
_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                2508
_reflns_number_total             3001
_reflns_odcompleteness_completeness 99.91
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.086
_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)+(0.0560P)²+1.3396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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 0.59417(9) 0.02025(13) 0.56811(5) 0.0246(3) Uani 1 1 d . . . . .
N1 N 0.61622(10) 0.35002(16) 0.49131(5) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.63748(11) 0.61806(19) 0.49342(6) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.64614(12) 0.76852(19) 0.47307(6) 0.0194(4) Uani 1 1 d . . . . .
H2 H 0.653751 0.857109 0.492681 0.023 Uiso 1 1 calc R U . . .
C3 C 0.64317(12) 0.7830(2) 0.42306(6) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.648802 0.882370 0.408955 0.027 Uiso 1 1 calc R U . . .
C4 C 0.63175(12) 0.6494(2) 0.39340(6) 0.0218(4) Uani 1 1 d . . . . .
H4 H 0.630033 0.662062 0.359909 0.026 Uiso 1 1 calc R U . . .
C5 C 0.62301(12) 0.4995(2) 0.41277(6) 0.0202(4) Uani 1 1 d . . . . .
H5 H 0.615953 0.411191 0.392978 0.024 Uiso 1 1 calc R U . . .
C6 C 0.62519(11) 0.48566(19) 0.46324(6) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.62420(11) 0.39130(18) 0.53952(6) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.63746(12) 0.55950(18) 0.54240(6) 0.0159(3) Uani 1 1 d . . . . .
C9 C 0.64605(12) 0.63555(19) 0.58663(6) 0.0172(3) Uani 1 1 d . . . . .
H9 H 0.654032 0.744631 0.587801 0.021 Uiso 1 1 calc R U . . .
C10 C 0.64268(12) 0.54770(19) 0.62957(6) 0.0179(3) Uani 1 1 d . . . . .
H10 H 0.648651 0.597547 0.659491 0.021 Uiso 1 1 calc R U . . .
C11 C 0.63037(12) 0.3859(2) 0.62691(6) 0.0174(4) Uani 1 1 d . . . . .
C12 C 0.62056(12) 0.30427(19) 0.58261(6) 0.0159(3) Uani 1 1 d . . . . .
C13 C 0.60315(12) 0.13442(19) 0.59489(6) 0.0194(4) Uani 1 1 d . . . . .
C14 C 0.60049(13) 0.1264(2) 0.64869(6) 0.0211(4) Uani 1 1 d . . . . .
H14 H 0.588352 0.035438 0.666687 0.025 Uiso 1 1 calc R U . . .
C15 C 0.61827(12) 0.2705(2) 0.66747(6) 0.0196(4) Uani 1 1 d . . . . .
C16 C 0.62377(12) 0.3096(2) 0.71942(6) 0.0212(4) Uani 1 1 d . . . . .
C17 C 0.55754(14) 0.2367(2) 0.75220(7) 0.0260(4) Uani 1 1 d . . . . .
H17 H 0.508871 0.166217 0.740811 0.031 Uiso 1 1 calc R U . . .
C18 C 0.56364(14) 0.2682(2) 0.80136(7) 0.0304(4) Uani 1 1 d . . . . .
H18 H 0.519606 0.218046 0.822771 0.036 Uiso 1 1 calc R U . . .
C19 C 0.63502(15) 0.3740(2) 0.81882(7) 0.0305(4) Uani 1 1 d . . . . .
H19 H 0.638736 0.395327 0.851853 0.037 Uiso 1 1 calc R U . . .
C20 C 0.70097(15) 0.4482(2) 0.78684(7) 0.0305(4) Uani 1 1 d . . . . .
H20 H 0.748923 0.519439 0.798445 0.037 Uiso 1 1 calc R U . . .
C21 C 0.69543(14) 0.4160(2) 0.73753(6) 0.0251(4) Uani 1 1 d . . . . .
H21 H 0.739956 0.465953 0.716308 0.030 Uiso 1 1 calc R U . . .
C22 C 0.59696(13) 0.19588(19) 0.47010(6) 0.0200(4) Uani 1 1 d . . . . .
H22A H 0.655517 0.162453 0.452065 0.030 Uiso 1 1 calc R U . . .
H22B H 0.539435 0.202288 0.448797 0.030 Uiso 1 1 calc R U . . .
H22C H 0.583215 0.121018 0.495406 0.030 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 C13 1.222(2) . ?
N1 C6 1.390(2) . ?
N1 C7 1.379(2) . ?
N1 C22 1.452(2) . ?
C1 C2 1.397(2) . ?
C1 C6 1.405(2) . ?
C1 C8 1.439(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(2) . ?
C7 C8 1.437(2) . ?
C7 C12 1.399(2) . ?
C8 C9 1.384(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(2) . ?
C11 C12 1.409(2) . ?
C11 C15 1.494(2) . ?
C12 C13 1.495(2) . ?
C13 C14 1.485(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.346(2) . ?
C15 C16 1.472(2) . ?
C16 C17 1.399(2) . ?
C16 C21 1.397(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(2) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C6 N1 C22 122.20(14) . . ?
C7 N1 C6 108.74(13) . . ?
C7 N1 C22 129.00(14) . . ?
C2 C1 C6 119.92(15) . . ?
C2 C1 C8 133.75(15) . . ?
C6 C1 C8 106.33(14) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.57(16) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.79(16) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.58(16) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.40(16) . . ?
C6 C5 H5 121.3 . . ?
N1 C6 C1 109.81(15) . . ?
N1 C6 C5 128.48(15) . . ?
C5 C6 C1 121.72(15) . . ?
N1 C7 C8 108.28(14) . . ?
N1 C7 C12 133.08(15) . . ?
C12 C7 C8 118.63(14) . . ?
C7 C8 C1 106.84(14) . . ?
C9 C8 C1 131.84(15) . . ?
C9 C8 C7 121.32(15) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.74(15) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.07(15) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 122.89(15) . . ?
C10 C11 C15 128.41(15) . . ?
C12 C11 C15 108.59(14) . . ?
C7 C12 C11 118.35(14) . . ?
C7 C12 C13 134.76(15) . . ?
C11 C12 C13 106.82(14) . . ?
O1 C13 C12 129.70(16) . . ?
O1 C13 C14 124.41(16) . . ?
C14 C13 C12 105.89(14) . . ?
C13 C14 H14 125.1 . . ?
C15 C14 C13 109.81(15) . . ?
C15 C14 H14 125.1 . . ?
C14 C15 C11 108.85(15) . . ?
C14 C15 C16 125.94(16) . . ?
C16 C15 C11 125.21(15) . . ?
C17 C16 C15 119.91(16) . . ?
C21 C16 C15 121.75(15) . . ?
C21 C16 C17 118.33(16) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.76(17) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.30(17) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.77(17) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.04(18) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.80(17) . . ?
C20 C21 H21 119.6 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 C13 C14 C15 176.51(16) . . . . ?
N1 C7 C8 C1 -0.21(17) . . . . ?
N1 C7 C8 C9 178.94(14) . . . . ?
N1 C7 C12 C11 -179.19(16) . . . . ?
N1 C7 C12 C13 -2.6(3) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C1 C8 C9 C10 179.43(16) . . . . ?
C2 C1 C6 N1 -178.80(14) . . . . ?
C2 C1 C6 C5 1.1(2) . . . . ?
C2 C1 C8 C7 179.20(17) . . . . ?
C2 C1 C8 C9 0.2(3) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C5 C6 N1 178.83(15) . . . . ?
C4 C5 C6 C1 -1.1(2) . . . . ?
C6 N1 C7 C8 0.74(17) . . . . ?
C6 N1 C7 C12 179.84(16) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
C6 C1 C8 C7 -0.40(17) . . . . ?
C6 C1 C8 C9 -179.41(16) . . . . ?
C7 N1 C6 C1 -1.02(17) . . . . ?
C7 N1 C6 C5 179.10(15) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C7 C12 C13 O1 6.1(3) . . . . ?
C7 C12 C13 C14 -175.08(17) . . . . ?
C8 C1 C2 C3 179.92(16) . . . . ?
C8 C1 C6 N1 0.86(17) . . . . ?
C8 C1 C6 C5 -179.24(14) . . . . ?
C8 C7 C12 C11 -0.2(2) . . . . ?
C8 C7 C12 C13 176.39(16) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C9 C10 C11 C15 -175.85(15) . . . . ?
C10 C11 C12 C7 0.5(2) . . . . ?
C10 C11 C12 C13 -176.99(15) . . . . ?
C10 C11 C15 C14 175.24(16) . . . . ?
C10 C11 C15 C16 -4.1(3) . . . . ?
C11 C12 C13 O1 -177.05(17) . . . . ?
C11 C12 C13 C14 1.75(17) . . . . ?
C11 C15 C16 C17 141.10(17) . . . . ?
C11 C15 C16 C21 -40.4(2) . . . . ?
C12 C7 C8 C1 -179.46(14) . . . . ?
C12 C7 C8 C9 -0.3(2) . . . . ?
C12 C11 C15 C14 -0.87(19) . . . . ?
C12 C11 C15 C16 179.83(14) . . . . ?
C12 C13 C14 C15 -2.37(18) . . . . ?
C13 C14 C15 C11 2.01(19) . . . . ?
C13 C14 C15 C16 -178.69(15) . . . . ?
C14 C15 C16 C17 -38.1(3) . . . . ?
C14 C15 C16 C21 140.46(19) . . . . ?
C15 C11 C12 C7 176.82(14) . . . . ?
C15 C11 C12 C13 -0.62(17) . . . . ?
C15 C16 C17 C18 177.98(17) . . . . ?
C15 C16 C21 C20 -178.35(17) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
C22 N1 C6 C1 176.47(14) . . . . ?
C22 N1 C6 C5 -3.4(2) . . . . ?
C22 N1 C7 C8 -176.52(15) . . . . ?
C22 N1 C7 C12 2.6(3) . . . . ?

_olex2_date_sample_data_collection 2020-08-07
_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 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.624
