# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_qkx-1020
_database_code_depnum_ccdc_archive 'CCDC 2299580'
loop_
_audit_author_name
_audit_author_address
'Wei Zhou'
;College of Pharmacy, Jinan University
China
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 N4 O'
_chemical_formula_sum            'C18 H14 N4 O'
_chemical_formula_weight         302.33
_chemical_absolute_configuration ?
_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           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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.52660(10)
_cell_length_b                   12.2496(3)
_cell_length_c                   21.7057(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1469.45(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3490
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.6500
_cell_measurement_theta_min      4.0620
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64333
_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            'light colourless'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5181
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.772
_diffrn_reflns_theta_min         4.073
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00    1.00    --  -40.73  57.00-180.00  101
  2  ω     29.00  55.00   1.00    1.00    --   40.73-125.00  90.00   26
  3  ω     24.00  82.00   1.00    1.00    --   40.73 -99.00-120.00   58
  4  ω     58.00  95.00   1.00    1.00    --   40.73-125.00 150.00   37
  5  ω     35.00 133.00   1.00    2.05    --  107.58 -45.00 -90.00   98
  6  ω    119.00 149.00   1.00    2.05    --  107.58  88.00  71.00   30
  7  ω     83.00 163.00   1.00    2.05    --  107.58  45.00-150.00   80
  8  ω    153.00 178.00   1.00    2.05    --  107.58  15.00 150.00   25
  9  ω     55.00 126.00   1.00    2.05    --  107.58  15.00-180.00   71
 10  ω    130.00 162.00   1.00    2.05    --  107.58  15.00-180.00   32
 11  ω     55.00  87.00   1.00    2.05    --  107.58  15.00 150.00   32
;
_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      0.1321779000
_diffrn_orient_matrix_UB_12      -0.1105018000
_diffrn_orient_matrix_UB_13      -0.0043440000
_diffrn_orient_matrix_UB_21      -0.1342289000
_diffrn_orient_matrix_UB_22      -0.0252792000
_diffrn_orient_matrix_UB_23      -0.0605281000
_diffrn_orient_matrix_UB_31      0.2052930000
_diffrn_orient_matrix_UB_32      0.0546125000
_diffrn_orient_matrix_UB_33      -0.0368045000
_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         0.669
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                2712
_reflns_number_total             2873
_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 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 1057 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.26(19)
_refine_ls_extinction_coef       0.0057(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.032
_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)+(0.0448P)²+0.0738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0828
_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), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_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 0.4504(3) 0.55143(12) 0.59374(7) 0.0377(4) Uani 1 1 d . . . . .
N1 N 0.7440(3) 0.61946(12) 0.65699(7) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.7637(3) 0.43006(12) 0.72027(7) 0.0248(3) Uani 1 1 d . . . . .
N3 N 0.7640(3) 0.32891(13) 0.74435(8) 0.0304(4) Uani 1 1 d . . . . .
N4 N 0.5953(3) 0.27282(14) 0.71479(8) 0.0311(4) Uani 1 1 d . . . . .
C1 C 0.7539(4) 0.71752(14) 0.62020(8) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.9475(3) 0.73343(16) 0.58071(9) 0.0288(4) Uani 1 1 d . . . . .
H2 H 1.077653 0.682777 0.579679 0.035 Uiso 1 1 calc R U . . .
C3 C 0.9486(4) 0.82475(17) 0.54257(10) 0.0321(4) Uani 1 1 d . . . . .
H3 H 1.080149 0.836639 0.515195 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7588(4) 0.89825(15) 0.54442(9) 0.0319(4) Uani 1 1 d . . . . .
H4 H 0.758766 0.959760 0.517762 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5685(4) 0.88240(16) 0.58504(10) 0.0323(4) Uani 1 1 d . . . . .
H5 H 0.440671 0.934121 0.586907 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5642(4) 0.79121(15) 0.62301(9) 0.0285(4) Uani 1 1 d . . . . .
H6 H 0.432974 0.779543 0.650518 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9064(4) 0.60561(16) 0.70548(9) 0.0277(4) Uani 1 1 d . . . . .
H7 H 1.009566 0.664786 0.716001 0.033 Uiso 1 1 calc R U . . .
C8 C 0.9244(4) 0.51305(15) 0.73799(9) 0.0272(4) Uani 1 1 d . . . . .
C9 C 1.0972(4) 0.48992(18) 0.78869(9) 0.0356(5) Uani 1 1 d . . . . .
H9A H 1.007271 0.471694 0.826214 0.053 Uiso 1 1 calc R U . . .
H9B H 1.197651 0.554500 0.796174 0.053 Uiso 1 1 calc R U . . .
H9C H 1.200791 0.428291 0.777142 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5832(4) 0.53935(15) 0.63827(9) 0.0267(4) Uani 1 1 d . . . . .
C11 C 0.5950(3) 0.43977(15) 0.67473(8) 0.0241(4) Uani 1 1 d . . . . .
C12 C 0.4874(3) 0.33692(15) 0.67159(8) 0.0256(4) Uani 1 1 d . . . . .
C13 C 0.2982(3) 0.29333(15) 0.63094(9) 0.0264(4) Uani 1 1 d . . . . .
C14 C 0.2993(4) 0.18210(16) 0.61626(10) 0.0342(5) Uani 1 1 d . . . . .
H14 H 0.420755 0.135663 0.632775 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1228(4) 0.13960(17) 0.57752(11) 0.0383(5) Uani 1 1 d . . . . .
H15 H 0.124758 0.064076 0.567592 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0557(4) 0.20604(18) 0.55323(10) 0.0348(5) Uani 1 1 d . . . . .
H16 H -0.175491 0.176441 0.526644 0.042 Uiso 1 1 calc R U . . .
C17 C -0.0585(4) 0.31607(17) 0.56798(10) 0.0322(4) Uani 1 1 d . . . . .
H17 H -0.181260 0.361991 0.551620 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1170(3) 0.35948(16) 0.60652(9) 0.0283(4) Uani 1 1 d . . . . .
H18 H 0.113591 0.435038 0.616352 0.034 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 C10 1.223(2) . ?
N1 C1 1.443(2) . ?
N1 C7 1.394(2) . ?
N1 C10 1.385(2) . ?
N2 N3 1.345(2) . ?
N2 C8 1.404(2) . ?
N2 C11 1.364(2) . ?
N3 N4 1.324(2) . ?
N4 C12 1.361(2) . ?
C1 C2 1.385(3) . ?
C1 C6 1.385(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.339(3) . ?
C8 C9 1.484(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.456(2) . ?
C11 C12 1.395(3) . ?
C12 C13 1.469(3) . ?
C13 C14 1.399(3) . ?
C13 C18 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(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
C7 N1 C1 119.65(16) . . ?
C10 N1 C1 116.85(15) . . ?
C10 N1 C7 123.27(16) . . ?
N3 N2 C8 124.06(16) . . ?
N3 N2 C11 111.27(15) . . ?
C11 N2 C8 124.61(16) . . ?
N4 N3 N2 106.81(15) . . ?
N3 N4 C12 110.06(15) . . ?
C2 C1 N1 119.25(17) . . ?
C6 C1 N1 119.30(17) . . ?
C6 C1 C2 121.37(17) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.99(18) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.17(19) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.18(18) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.24(19) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.02(18) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N1 C7 H7 118.4 . . ?
C8 C7 N1 123.28(17) . . ?
C8 C7 H7 118.4 . . ?
N2 C8 C9 118.17(17) . . ?
C7 C8 N2 114.95(17) . . ?
C7 C8 C9 126.86(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 N1 122.11(17) . . ?
O1 C10 C11 123.92(17) . . ?
N1 C10 C11 113.93(16) . . ?
N2 C11 C10 119.84(16) . . ?
N2 C11 C12 104.36(15) . . ?
C12 C11 C10 135.35(17) . . ?
N4 C12 C11 107.50(17) . . ?
N4 C12 C13 121.08(17) . . ?
C11 C12 C13 131.39(17) . . ?
C14 C13 C12 119.19(18) . . ?
C18 C13 C12 121.94(17) . . ?
C18 C13 C14 118.88(18) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.74(19) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.48(19) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.30(19) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.62(18) . . ?
C17 C18 H18 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 C10 C11 N2 174.22(19) . . . . ?
O1 C10 C11 C12 3.2(4) . . . . ?
N1 C1 C2 C3 176.04(17) . . . . ?
N1 C1 C6 C5 -176.53(17) . . . . ?
N1 C7 C8 N2 -0.9(3) . . . . ?
N1 C7 C8 C9 177.72(19) . . . . ?
N1 C10 C11 N2 -3.5(2) . . . . ?
N1 C10 C11 C12 -174.5(2) . . . . ?
N2 N3 N4 C12 0.4(2) . . . . ?
N2 C11 C12 N4 0.2(2) . . . . ?
N2 C11 C12 C13 -178.08(19) . . . . ?
N3 N2 C8 C7 175.42(17) . . . . ?
N3 N2 C8 C9 -3.3(3) . . . . ?
N3 N2 C11 C10 -173.46(16) . . . . ?
N3 N2 C11 C12 0.0(2) . . . . ?
N3 N4 C12 C11 -0.4(2) . . . . ?
N3 N4 C12 C13 178.14(17) . . . . ?
N4 C12 C13 C14 -28.2(3) . . . . ?
N4 C12 C13 C18 151.70(19) . . . . ?
C1 N1 C7 C8 -173.47(19) . . . . ?
C1 N1 C10 O1 -1.9(3) . . . . ?
C1 N1 C10 C11 175.82(16) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C7 N1 C1 C2 70.3(2) . . . . ?
C7 N1 C1 C6 -112.6(2) . . . . ?
C7 N1 C10 O1 -176.44(19) . . . . ?
C7 N1 C10 C11 1.3(3) . . . . ?
C8 N2 N3 N4 -177.51(17) . . . . ?
C8 N2 C11 C10 3.8(3) . . . . ?
C8 N2 C11 C12 177.28(17) . . . . ?
C10 N1 C1 C2 -104.4(2) . . . . ?
C10 N1 C1 C6 72.7(2) . . . . ?
C10 N1 C7 C8 0.9(3) . . . . ?
C10 C11 C12 N4 172.1(2) . . . . ?
C10 C11 C12 C13 -6.2(4) . . . . ?
C11 N2 N3 N4 -0.2(2) . . . . ?
C11 N2 C8 C7 -1.5(3) . . . . ?
C11 N2 C8 C9 179.75(17) . . . . ?
C11 C12 C13 C14 149.8(2) . . . . ?
C11 C12 C13 C18 -30.2(3) . . . . ?
C12 C13 C14 C15 -179.53(19) . . . . ?
C12 C13 C18 C17 179.64(18) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C13 C18 C17 -0.4(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?

_olex2_date_sample_data_collection 2022-10-20
_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 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.470
