# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_pgw250010_fa
_database_code_depnum_ccdc_archive 'CCDC 2515488'
loop_
_audit_author_name
_audit_author_address
'Paul Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-12-12 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-12-11
_audit_creation_method           
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H11 N3 O2'
_chemical_formula_sum            'C13 H11 N3 O2'
_chemical_formula_weight         241.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C13 H11 N3 O2'
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                   11.9663(2)
_cell_length_b                   7.50140(10)
_cell_length_c                   25.5657(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2294.88(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7805
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      76.7230
_cell_measurement_theta_min      3.4750
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0055
0 0 1 0.0475
0 1 0 0.0920
0 -1 0 0.0920
-1 1 1 0.0783
1 -1 -1 0.0783
1 0 0 0.0257
-1 0 0 0.0307
0 -1 2 0.0851
-1 0 1 0.0434
1 0 -1 0.0184
-1 0 -1 0.0171
-1 1 0 0.0716
1 0 2 0.0415

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0010 0.0003 -0.9999 -0.0095 0.0589 -0.0081
0.0010 -0.0003 0.9999 0.0095 -0.0589 0.0081
-0.0022 0.9971 -0.0021 0.0358 0.0335 0.1989
0.0022 -0.9971 0.0021 -0.0358 -0.0335 -0.1989
-1.0015 0.9960 0.9930 -0.0799 -0.0416 0.2323
1.0015 -0.9960 -0.9930 0.0799 0.0416 -0.2323
1.0003 0.0007 0.0048 0.1252 0.0162 -0.0253
-1.0003 -0.0007 -0.0048 -0.1252 -0.0162 0.0253
0.0042 -0.9977 2.0019 -0.0167 -0.1513 -0.1826
-0.9993 -0.0010 0.9951 -0.1157 -0.0751 0.0334
0.9993 0.0010 -0.9951 0.1157 0.0751 -0.0334
-1.0013 -0.0004 -1.0047 -0.1347 0.0428 0.0172
-1.0025 0.9963 -0.0069 -0.0894 0.0173 0.2242
1.0023 0.0001 2.0046 0.1443 -0.1017 -0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11496
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.887
_diffrn_reflns_theta_min         3.458
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  67.00   0.50    1.24    --  107.67 -61.00-150.00   62
  2  ω     58.00 104.00   0.50    1.24    --   96.57 -77.00 -30.00   92
  3  ω     36.00  64.00   0.50    1.24    --   96.57 -61.00  30.00   56
  4  ω     41.00  71.00   0.50    1.24    --  107.67 -61.00  90.00   60
  5  ω     28.00  61.00   0.50    1.24    --   96.57 -61.00  60.00   66
  6  ω     26.00  51.00   0.50    1.24    --   96.57 -45.00   0.00   50
  7  ω     21.00  46.00   0.50    1.24    --   96.57 -45.00 -30.00   50
  8  ω    -31.00  -6.00   0.50    0.31    --   46.19 -19.00  60.00   50
  9  ω     37.00  69.00   0.50    1.24    --   96.57  18.00 -53.00   64
 10  ω     77.00 103.00   0.50    1.24    --   96.57  18.00 -53.00   52
 11  ω    141.00 167.00   0.50    1.24    --   96.57  18.00 -53.00   52
 12  ω   -108.00 -34.00   0.50    0.31    --  -47.57 -77.00 -90.00  148
 13  ω   -110.00 -56.00   0.50    0.31    --  -47.57-160.00 -96.00  108
 14  ω    -92.00 -17.00   0.50    1.24    --  -91.07 118.00 141.00  150
 15  ω    -26.00  13.00   0.50    0.31    --  -47.57  19.00  60.00   78
 16  ω    -51.00 -15.00   0.50    1.24    --  -91.07  45.00   0.00   72
 17  ω    -50.00 -21.00   0.50    1.24    --  -91.07  45.00 -30.00   58
 18  ω    -48.00 -15.00   0.50    1.24    --  -91.07  45.00 -90.00   66
 19  ω    -51.00 -23.00   0.50    1.24    --  -91.07  45.00-150.00   56
 20  ω    -50.00 -15.00   0.50    1.24    --  -91.07  45.00 -60.00   70
 21  ω     53.00 100.00   0.50    1.24    --  107.67-111.00 -39.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1251048000
_diffrn_orient_matrix_UB_12      0.0361810000
_diffrn_orient_matrix_UB_13      0.0094215000
_diffrn_orient_matrix_UB_21      0.0164289000
_diffrn_orient_matrix_UB_22      0.0334795000
_diffrn_orient_matrix_UB_23      -0.0589457000
_diffrn_orient_matrix_UB_31      -0.0254714000
_diffrn_orient_matrix_UB_32      0.1994085000
_diffrn_orient_matrix_UB_33      0.0082091000
_diffrn_oxdiff_digest_frames     
;
01ace5d79c7ba07bf20b83c4269429c6d00155429a5
;
_diffrn_oxdiff_digest_hkl        
;
01e655bdaf3fed6a14aca8e677cc414536cd1f
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name pgw250010.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2036
_reflns_number_total             2268
_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 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.128a 64-bit (release 04-11-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.060
_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)+(0.0447P)²+0.6138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_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 0.09891(6) 0.10650(10) 0.57957(3) 0.02306(18) Uani 1 1 d . . . . .
O2 O 0.39877(7) 0.05078(11) 0.87713(3) 0.0294(2) Uani 1 1 d . . . . .
H2 H 0.4644(13) 0.0848(19) 0.8899(6) 0.035 Uiso 1 1 d . U . . .
N1 N 0.23843(8) 0.30403(12) 0.59533(3) 0.0207(2) Uani 1 1 d . . . . .
H1 H 0.2781(11) 0.3913(18) 0.5847(5) 0.025 Uiso 1 1 d . U . . .
N2 N 0.25489(8) 0.23059(12) 0.64451(3) 0.0217(2) Uani 1 1 d . . . . .
N3 N 0.20602(7) 0.45711(12) 0.50051(3) 0.0225(2) Uani 1 1 d . . . . .
C1 C 0.15628(8) 0.23615(13) 0.56570(4) 0.0195(2) Uani 1 1 d . . . . .
C2 C 0.13615(8) 0.32515(13) 0.51422(4) 0.0193(2) Uani 1 1 d . . . . .
C3 C 0.04803(9) 0.26667(14) 0.48348(4) 0.0237(2) Uani 1 1 d . . . . .
H3 H 0.000710 0.172649 0.494844 0.028 Uiso 1 1 calc R U . . .
C4 C 0.03102(9) 0.34947(15) 0.43564(4) 0.0266(2) Uani 1 1 d . . . . .
H4 H -0.028975 0.314054 0.413634 0.032 Uiso 1 1 calc R U . . .
C5 C 0.10259(9) 0.48409(15) 0.42052(4) 0.0255(2) Uani 1 1 d . . . . .
H5 H 0.093088 0.542196 0.387803 0.031 Uiso 1 1 calc R U . . .
C6 C 0.18888(9) 0.53333(15) 0.45395(4) 0.0250(2) Uani 1 1 d . . . . .
H6 H 0.238075 0.625685 0.443168 0.030 Uiso 1 1 calc R U . . .
C7 C 0.33677(9) 0.29270(13) 0.67112(4) 0.0210(2) Uani 1 1 d . . . . .
H7 H 0.384811 0.380072 0.656355 0.025 Uiso 1 1 calc R U . . .
C8 C 0.35590(9) 0.22820(13) 0.72443(4) 0.0198(2) Uani 1 1 d . . . . .
C9 C 0.45293(9) 0.27335(13) 0.75171(4) 0.0217(2) Uani 1 1 d . . . . .
H9 H 0.508331 0.344108 0.735051 0.026 Uiso 1 1 calc R U . . .
C10 C 0.46976(8) 0.21642(14) 0.80285(4) 0.0214(2) Uani 1 1 d . . . . .
H10 H 0.536128 0.248270 0.820979 0.026 Uiso 1 1 calc R U . . .
C11 C 0.38880(9) 0.11242(14) 0.82737(4) 0.0209(2) Uani 1 1 d . . . . .
C12 C 0.29136(9) 0.06633(14) 0.80041(4) 0.0235(2) Uani 1 1 d . . . . .
H12 H 0.236300 -0.005415 0.816946 0.028 Uiso 1 1 calc R U . . .
C13 C 0.27507(9) 0.12465(14) 0.74999(4) 0.0223(2) Uani 1 1 d . . . . .
H13 H 0.208018 0.094311 0.732204 0.027 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 1.2421(13) . ?
O2 H2 0.888(16) . ?
O2 C11 1.3587(12) . ?
N1 H1 0.853(14) . ?
N1 N2 1.3868(11) . ?
N1 C1 1.3413(14) . ?
N2 C7 1.2805(14) . ?
N3 C2 1.3423(14) . ?
N3 C6 1.3363(14) . ?
C1 C2 1.4954(13) . ?
C2 C3 1.3864(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3867(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.3794(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3904(15) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.4643(13) . ?
C8 C9 1.3961(15) . ?
C8 C13 1.4021(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.3902(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.3929(15) . ?
C11 C12 1.3980(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.3750(15) . ?
C13 H13 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
C11 O2 H2 108.9(9) . . ?
N2 N1 H1 120.9(9) . . ?
C1 N1 H1 121.4(9) . . ?
C1 N1 N2 117.73(9) . . ?
C7 N2 N1 116.47(9) . . ?
C6 N3 C2 116.90(9) . . ?
O1 C1 N1 122.77(9) . . ?
O1 C1 C2 120.77(9) . . ?
N1 C1 C2 116.46(9) . . ?
N3 C2 C1 117.30(9) . . ?
N3 C2 C3 124.00(9) . . ?
C3 C2 C1 118.70(9) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.03(10) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.94(10) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.90(10) . . ?
C6 C5 H5 120.5 . . ?
N3 C6 C5 123.22(10) . . ?
N3 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
N2 C7 H7 120.2 . . ?
N2 C7 C8 119.59(9) . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 120.98(9) . . ?
C9 C8 C13 118.38(9) . . ?
C13 C8 C7 120.60(9) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.05(9) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.64(9) . . ?
C11 C10 H10 120.2 . . ?
O2 C11 C10 123.43(9) . . ?
O2 C11 C12 116.79(9) . . ?
C10 C11 C12 119.78(9) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.12(10) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.03(10) . . ?
C12 C13 H13 119.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O1 0.888(16) 1.796(16) 2.6713(11) 168.1(14) 6_657 yes
N1 H1 O1 0.853(14) 2.188(14) 3.0166(12) 163.7(12) 8_665 yes

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 N3 -175.90(9) . . . . ?
O1 C1 C2 C3 3.60(14) . . . . ?
O2 C11 C12 C13 179.64(9) . . . . ?
N1 N2 C7 C8 176.90(8) . . . . ?
N1 C1 C2 N3 4.18(13) . . . . ?
N1 C1 C2 C3 -176.32(9) . . . . ?
N2 N1 C1 O1 -3.45(14) . . . . ?
N2 N1 C1 C2 176.47(8) . . . . ?
N2 C7 C8 C9 170.72(9) . . . . ?
N2 C7 C8 C13 -11.59(15) . . . . ?
N3 C2 C3 C4 0.01(16) . . . . ?
C1 N1 N2 C7 177.16(9) . . . . ?
C1 C2 C3 C4 -179.45(9) . . . . ?
C2 N3 C6 C5 1.03(16) . . . . ?
C2 C3 C4 C5 0.70(15) . . . . ?
C3 C4 C5 C6 -0.54(16) . . . . ?
C4 C5 C6 N3 -0.35(17) . . . . ?
C6 N3 C2 C1 178.60(9) . . . . ?
C6 N3 C2 C3 -0.86(15) . . . . ?
C7 C8 C9 C10 178.15(9) . . . . ?
C7 C8 C13 C12 -178.75(9) . . . . ?
C8 C9 C10 C11 0.10(16) . . . . ?
C9 C8 C13 C12 -1.00(15) . . . . ?
C9 C10 C11 O2 179.77(9) . . . . ?
C9 C10 C11 C12 -0.05(16) . . . . ?
C10 C11 C12 C13 -0.52(16) . . . . ?
C11 C12 C13 C8 1.06(16) . . . . ?
C13 C8 C9 C10 0.42(15) . . . . ?

_shelx_SHELXL_version_number     2019/1
_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 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.806
