# 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_cheny_230823_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2gw99z
_database_code_depnum_ccdc_archive 'CCDC 2290351'
loop_
_audit_author_name
_audit_author_address
'Ruijun Peng'
;Sun Yat set University
China
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-08-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 N2 O2'
_chemical_formula_sum            'C17 H14 N2 O2'
_chemical_formula_weight         278.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
_chemical_oxdiff_usercomment     CHON
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/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                   11.3559(4)
_cell_length_b                   8.1137(2)
_cell_length_c                   16.0334(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.324(3)
_cell_angle_gamma                90
_cell_volume                     1448.52(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6131
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.3330
_cell_measurement_theta_min      3.9370
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
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    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8568
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.594
_diffrn_reflns_theta_min         3.970
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.00 176.00   0.50    0.05    --  105.85  15.00 150.00  186
  2  ω     91.00 135.00   0.50    0.05    --  105.85  45.00 -60.00   88
  3  ω     93.00 157.00   0.50    0.05    --  105.85  19.00-140.00  128
  4  ω     51.00  77.00   0.50    0.05    --   44.84  19.00-140.00   52
  5  ω     41.00  70.00   0.50    0.05    --  105.85 -77.00 -60.00   58
  6  ω     33.00  63.00   0.50    0.05    --  105.85 -61.00 120.00   60
  7  ω     38.00  73.00   0.50    0.05    --  105.85 -61.00  60.00   70
  8  ω     36.00  70.00   0.50    0.05    --  105.85 -61.00  30.00   68
  9  ω     38.00  68.00   0.50    0.05    --  105.85 -61.00-180.00   60
 10  ω     71.00 110.00   0.50    0.05    --  105.85-125.00 -90.00   78
 11  ω    -16.00  13.00   0.50    0.05    --  -44.84  19.00-140.00   58
 12  ω    -39.00  30.00   0.50    0.05    --  -44.84  38.00 -60.00  138
 13  ω     34.00 101.00   0.50    0.05    --  105.85 -94.00-120.00  134
 14  ω    -29.00  28.00   0.50    0.05    --   44.84 -19.00 -90.00  114
 15  ω   -141.00 -79.00   0.50    0.05    -- -100.00 -19.00  52.00  124
 16  ω    -30.00  16.00   0.50    0.05    --   44.84 -19.00  52.00   92
 17  ω    -31.00  26.00   0.50    0.05    --   44.84 -19.00 -30.00  114
 18  ω    -98.00 -73.00   0.50    0.05    --  -44.84 -19.00  52.00   50
 19  ω    -63.00 -30.00   0.50    0.05    -- -100.00  61.00   0.00   66
 20  ω    -59.00 -28.00   0.50    0.05    -- -100.00  77.00   0.00   62
 21  ω    -60.00 -34.00   0.50    0.05    -- -100.00  61.00  60.00   52
 22  ω    -98.00 -72.00   0.50    0.05    -- -100.00  77.00   0.00   52
 23  ω    -66.00 -32.00   0.50    0.05    -- -100.00  61.00 -60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1356691000
_diffrn_orient_matrix_UB_12      0.0345293000
_diffrn_orient_matrix_UB_13      -0.0249710000
_diffrn_orient_matrix_UB_21      -0.0131942000
_diffrn_orient_matrix_UB_22      -0.0336554000
_diffrn_orient_matrix_UB_23      0.0922965000
_diffrn_orient_matrix_UB_31      0.0235466000
_diffrn_orient_matrix_UB_32      0.1836334000
_diffrn_orient_matrix_UB_33      0.0217002000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2496
_reflns_number_total             2857
_reflns_odcompleteness_completeness 99.71
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2857
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+0.4587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1226
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C12(H12), C9(H9), C4(H4), C3(H3), C13(H13), C6(H6),
 C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
2.c Idealised tetrahedral OH refined as rotating group:
 O21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O21 O 0.85478(9) 0.42109(12) 0.84925(6) 0.0264(2) Uani 1 1 d . . . . .
H21 H 0.868334 0.388825 0.900019 0.040 Uiso 1 1 calc R U . . .
O19 O 0.91653(9) 0.15756(12) 0.52040(6) 0.0270(3) Uani 1 1 d . . . . .
N17 N 0.89666(10) 0.34042(13) 0.61421(7) 0.0205(3) Uani 1 1 d . . . . .
N18 N 0.87647(11) 0.29707(14) 0.53421(7) 0.0241(3) Uani 1 1 d . . . . .
C11 C 0.77169(12) 0.52203(16) 0.68250(8) 0.0204(3) Uani 1 1 d . . . . .
C16 C 0.85484(12) 0.50289(16) 0.62974(8) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.72117(12) 0.37606(16) 0.71985(8) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.76387(12) 0.33020(17) 0.80302(8) 0.0220(3) Uani 1 1 d . . . . .
C14 C 0.85253(13) 0.79236(17) 0.59980(9) 0.0260(3) Uani 1 1 d . . . . .
H14 H 0.878801 0.883733 0.571203 0.031 Uiso 1 1 calc R U . . .
C10 C 0.62535(12) 0.28522(16) 0.66912(9) 0.0220(3) Uani 1 1 d . . . . .
C15 C 0.89551(13) 0.63576(17) 0.58884(9) 0.0243(3) Uani 1 1 d . . . . .
H15 H 0.952565 0.619388 0.553510 0.029 Uiso 1 1 calc R U . . .
C12 C 0.73163(13) 0.68121(17) 0.69411(9) 0.0243(3) Uani 1 1 d . . . . .
H12 H 0.676606 0.698576 0.730883 0.029 Uiso 1 1 calc R U . . .
C5 C 0.57580(13) 0.14763(17) 0.70560(9) 0.0242(3) Uani 1 1 d . . . . .
C9 C 0.57581(13) 0.32751(18) 0.58333(9) 0.0263(3) Uani 1 1 d . . . . .
H9 H 0.607910 0.418345 0.557783 0.032 Uiso 1 1 calc R U . . .
C4 C 0.62373(13) 0.10411(17) 0.79082(9) 0.0267(3) Uani 1 1 d . . . . .
H4 H 0.591634 0.011949 0.815319 0.032 Uiso 1 1 calc R U . . .
C3 C 0.71551(13) 0.19215(17) 0.83874(9) 0.0256(3) Uani 1 1 d . . . . .
H3 H 0.746759 0.160762 0.895886 0.031 Uiso 1 1 calc R U . . .
C20 C 0.96305(14) 0.23426(19) 0.68085(9) 0.0290(3) Uani 1 1 d . . . . .
H20A H 0.916560 0.133928 0.685140 0.044 Uiso 1 1 calc R U . . .
H20B H 0.976580 0.292942 0.735320 0.044 Uiso 1 1 calc R U . . .
H20C H 1.040518 0.204722 0.666766 0.044 Uiso 1 1 calc R U . . .
C13 C 0.77093(13) 0.81504(17) 0.65272(9) 0.0265(3) Uani 1 1 d . . . . .
H13 H 0.741727 0.922420 0.660763 0.032 Uiso 1 1 calc R U . . .
C6 C 0.48039(13) 0.05842(19) 0.65522(10) 0.0298(3) Uani 1 1 d . . . . .
H6 H 0.448244 -0.034676 0.678910 0.036 Uiso 1 1 calc R U . . .
C7 C 0.43369(14) 0.1033(2) 0.57345(10) 0.0335(4) Uani 1 1 d . . . . .
H7 H 0.368538 0.043349 0.541096 0.040 Uiso 1 1 calc R U . . .
C8 C 0.48272(14) 0.23958(19) 0.53702(9) 0.0317(4) Uani 1 1 d . . . . .
H8 H 0.450697 0.270261 0.479884 0.038 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
O21 H21 0.8400 . ?
O21 C2 1.3633(17) . ?
O19 N18 1.2557(15) . ?
N17 N18 1.3062(16) . ?
N17 C16 1.4393(17) . ?
N17 C20 1.4613(18) . ?
C11 C16 1.3946(19) . ?
C11 C1 1.4918(18) . ?
C11 C12 1.3939(19) . ?
C16 C15 1.3872(19) . ?
C1 C2 1.3777(19) . ?
C1 C10 1.4287(19) . ?
C2 C3 1.4169(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C14 C13 1.386(2) . ?
C10 C5 1.4263(19) . ?
C10 C9 1.422(2) . ?
C15 H15 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.391(2) . ?
C5 C4 1.413(2) . ?
C5 C6 1.416(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.367(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.368(2) . ?
C3 H3 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.364(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.415(2) . ?
C8 H8 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
C2 O21 H21 109.5 . . ?
N18 N17 C16 114.60(11) . . ?
N18 N17 C20 121.68(11) . . ?
C16 N17 C20 123.63(11) . . ?
O19 N18 N17 114.59(11) . . ?
C16 C11 C1 120.97(12) . . ?
C12 C11 C16 117.51(12) . . ?
C12 C11 C1 121.38(12) . . ?
C11 C16 N17 119.51(11) . . ?
C15 C16 N17 118.57(11) . . ?
C15 C16 C11 121.87(12) . . ?
C2 C1 C11 120.86(12) . . ?
C2 C1 C10 119.71(12) . . ?
C10 C1 C11 119.41(12) . . ?
O21 C2 C1 117.72(12) . . ?
O21 C2 C3 121.34(12) . . ?
C1 C2 C3 120.94(13) . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.61(13) . . ?
C13 C14 H14 120.2 . . ?
C5 C10 C1 119.21(12) . . ?
C9 C10 C1 122.59(12) . . ?
C9 C10 C5 118.19(13) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.66(12) . . ?
C14 C15 H15 120.2 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.05(12) . . ?
C13 C12 H12 119.5 . . ?
C4 C5 C10 118.96(13) . . ?
C4 C5 C6 122.01(13) . . ?
C6 C5 C10 119.03(13) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.08(14) . . ?
C8 C9 H9 119.5 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.26(13) . . ?
C3 C4 H4 119.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.91(13) . . ?
C4 C3 H3 120.0 . . ?
N17 C20 H20A 109.5 . . ?
N17 C20 H20B 109.5 . . ?
N17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C13 C12 120.27(13) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.41(14) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.70(14) . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 120.57(14) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 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
O21 C2 C3 C4 179.57(13) . . . . ?
N17 C16 C15 C14 177.16(12) . . . . ?
N18 N17 C16 C11 121.33(13) . . . . ?
N18 N17 C16 C15 -56.28(17) . . . . ?
C11 C16 C15 C14 -0.4(2) . . . . ?
C11 C1 C2 O21 -1.01(19) . . . . ?
C11 C1 C2 C3 179.63(12) . . . . ?
C11 C1 C10 C5 -178.82(12) . . . . ?
C11 C1 C10 C9 0.43(19) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C16 N17 N18 O19 177.72(10) . . . . ?
C16 C11 C1 C2 101.09(16) . . . . ?
C16 C11 C1 C10 -80.38(16) . . . . ?
C16 C11 C12 C13 1.7(2) . . . . ?
C1 C11 C16 N17 -2.87(19) . . . . ?
C1 C11 C16 C15 174.66(12) . . . . ?
C1 C11 C12 C13 -173.99(13) . . . . ?
C1 C2 C3 C4 -1.1(2) . . . . ?
C1 C10 C5 C4 -0.57(19) . . . . ?
C1 C10 C5 C6 179.68(12) . . . . ?
C1 C10 C9 C8 -178.88(13) . . . . ?
C2 C1 C10 C5 -0.27(19) . . . . ?
C2 C1 C10 C9 178.98(13) . . . . ?
C10 C1 C2 O21 -179.53(11) . . . . ?
C10 C1 C2 C3 1.1(2) . . . . ?
C10 C5 C4 C3 0.6(2) . . . . ?
C10 C5 C6 C7 -1.3(2) . . . . ?
C10 C9 C8 C7 -0.3(2) . . . . ?
C15 C14 C13 C12 -0.5(2) . . . . ?
C12 C11 C16 N17 -178.53(11) . . . . ?
C12 C11 C16 C15 -1.0(2) . . . . ?
C12 C11 C1 C2 -83.42(17) . . . . ?
C12 C11 C1 C10 95.11(16) . . . . ?
C5 C10 C9 C8 0.4(2) . . . . ?
C5 C4 C3 C2 0.2(2) . . . . ?
C5 C6 C7 C8 1.4(2) . . . . ?
C9 C10 C5 C4 -179.85(13) . . . . ?
C9 C10 C5 C6 0.39(19) . . . . ?
C4 C5 C6 C7 178.96(14) . . . . ?
C20 N17 N18 O19 1.25(18) . . . . ?
C20 N17 C16 C11 -62.27(18) . . . . ?
C20 N17 C16 C15 120.12(15) . . . . ?
C13 C14 C15 C16 1.2(2) . . . . ?
C6 C5 C4 C3 -179.66(13) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?

_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 2.390
_oxdiff_exptl_absorpt_empirical_full_min 0.578
