# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_wdh1105
_database_code_depnum_ccdc_archive 'CCDC 2107174'
loop_
_audit_author_name
_audit_author_address
'Luc Van Meervelt'
;KU Leuven
Belgium
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/4
loop_
_audit_author_email
luc.vanmeervelt@kuleuven.be
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 N2 O5'
_chemical_formula_sum            'C14 H14 N2 O5'
_chemical_formula_weight         290.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H14 N2 O4'
_chemical_oxdiff_usercomment     TH-627
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4320(3)
_cell_length_b                   8.6450(5)
_cell_length_c                   10.0078(5)
_cell_angle_alpha                66.339(5)
_cell_angle_beta                 84.385(4)
_cell_angle_gamma                81.355(4)
_cell_volume                     660.03(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8580
_cell_measurement_theta_min      3.2370
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
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    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13643
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.445
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  25.00   1.00    2.50    --  -17.15 -99.00 -30.00   45
  2  ω    -20.00  25.00   1.00    2.50    --  -17.15 -99.00-150.00   45
  3  ω     -3.00  88.00   1.00    2.50    --   18.87  57.00 -60.00   91
  4  ω     35.00  95.00   1.00    2.50    --   18.87 178.00  60.00   60
  5  ω    -52.00  41.00   1.00    2.50    --   18.87 -48.00  42.00   93
  6  ω     -7.00  91.00   1.00    2.50    --   18.87  38.00-150.00   98
  7  ω    -93.00 -35.00   1.00    2.50    --  -17.15-178.00  90.00   58
  8  ω    -50.00  40.00   1.00    2.50    --   18.87 -57.00 150.00   90
  9  ω    -20.00  61.00   1.00    2.50    --   18.87 -99.00 -90.00   81
 10  ω    -20.00  61.00   1.00    2.50    --   18.87 -99.00  90.00   81
 11  ω     -7.00  91.00   1.00    2.50    --   18.87  38.00  90.00   98
 12  ω    -86.00   4.00   1.00    2.50    --  -17.15 -57.00  90.00   90
 13  ω    -20.00   5.00   1.00    2.50    --  -17.15 -99.00 -60.00   25
 14  ω    -20.00  61.00   1.00    2.50    --   18.87 -99.00 -30.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0136832000
_diffrn_orient_matrix_UB_12      -0.0709515000
_diffrn_orient_matrix_UB_13      -0.0200866000
_diffrn_orient_matrix_UB_21      -0.0703722000
_diffrn_orient_matrix_UB_22      -0.0308442000
_diffrn_orient_matrix_UB_23      0.0408857000
_diffrn_orient_matrix_UB_31      -0.0459647000
_diffrn_orient_matrix_UB_32      0.0464708000
_diffrn_orient_matrix_UB_33      -0.0626313000
_diffrn_oxdiff_ac4_digest_frames 
;
0117c9070dc35bfc9dbd54ea9991d56065000280503
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2225
_reflns_number_total             2698
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.059
_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)+(0.0407P)²+0.2227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 0.59326(12) 0.64075(15) 0.75115(11) 0.0427(3) Uani 1 1 d . . . . .
C2 C 0.45172(17) 0.5933(2) 0.73328(17) 0.0370(4) Uani 1 1 d . . . . .
C3 C 0.40893(17) 0.66293(19) 0.59233(16) 0.0346(3) Uani 1 1 d . . . . .
C4 C 0.53071(17) 0.77016(19) 0.51121(16) 0.0330(3) Uani 1 1 d . . . . .
C5 C 0.55483(18) 0.88087(19) 0.36686(16) 0.0357(3) Uani 1 1 d . . . . .
H5 H 0.482471 0.897161 0.296616 0.043 Uiso 1 1 calc R U . . .
C6 C 0.68865(18) 0.9658(2) 0.33061(17) 0.0377(4) Uani 1 1 d . . . . .
C7 C 0.79830(19) 0.9418(2) 0.43512(18) 0.0429(4) Uani 1 1 d . . . . .
H7 H 0.887532 1.000911 0.407511 0.051 Uiso 1 1 calc R U . . .
C8 C 0.77654(19) 0.8318(2) 0.57900(18) 0.0436(4) Uani 1 1 d . . . . .
H8 H 0.849616 0.813927 0.649114 0.052 Uiso 1 1 calc R U . . .
C9 C 0.64098(18) 0.7502(2) 0.61287(16) 0.0366(4) Uani 1 1 d . . . . .
N10 N 0.38225(15) 0.48222(17) 0.85945(14) 0.0407(3) Uani 1 1 d . . . . .
C11 C 0.22313(18) 0.5088(2) 0.90259(17) 0.0383(4) Uani 1 1 d . . . . .
N12 N 0.17810(17) 0.35977(18) 0.99275(16) 0.0445(4) Uani 1 1 d . . . . .
C13 C 0.3004(2) 0.2178(2) 1.0106(2) 0.0497(4) Uani 1 1 d . . . . .
H13A H 0.267931 0.141660 0.971669 0.060 Uiso 1 1 calc R U . . .
H13B H 0.324087 0.154253 1.112672 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4444(2) 0.3026(2) 0.9235(2) 0.0519(5) Uani 1 1 d . . . . .
H14A H 0.531924 0.283340 0.986546 0.062 Uiso 1 1 calc R U . . .
H14B H 0.481931 0.260153 0.848278 0.062 Uiso 1 1 calc R U . . .
O15 O 0.14098(14) 0.64941(15) 0.86633(14) 0.0518(3) Uani 1 1 d . . . . .
C16 C 0.26989(19) 0.6208(2) 0.54161(18) 0.0401(4) Uani 1 1 d . . . . .
O17 O 0.18453(16) 0.51768(18) 0.61872(14) 0.0634(4) Uani 1 1 d . . . . .
O18 O 0.25166(13) 0.70811(15) 0.39866(12) 0.0470(3) Uani 1 1 d . . . . .
C19 C 0.1184(2) 0.6709(2) 0.3390(2) 0.0504(4) Uani 1 1 d . . . . .
H19A H 0.021186 0.674640 0.398632 0.060 Uiso 1 1 calc R U . . .
H19B H 0.141259 0.558290 0.337475 0.060 Uiso 1 1 calc R U . . .
C20 C 0.0973(3) 0.8021(3) 0.1876(2) 0.0750(7) Uani 1 1 d . . . . .
H20A H 0.193252 0.795547 0.129030 0.113 Uiso 1 1 calc R U . . .
H20B H 0.076562 0.913102 0.190256 0.113 Uiso 1 1 calc R U . . .
H20C H 0.008466 0.781944 0.146129 0.113 Uiso 1 1 calc R U . . .
O21 O 0.70968(16) 1.07325(17) 0.18751(13) 0.0521(3) Uani 1 1 d . . . . .
H12 H 0.081(2) 0.354(2) 1.036(2) 0.055(5) Uiso 1 1 d . . . . .
H21 H 0.770(3) 1.155(3) 0.180(2) 0.074(7) Uiso 1 1 d . . . . .


_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 C2 1.3683(18) . ?
O1 C9 1.3880(18) . ?
C2 C3 1.355(2) . ?
C2 N10 1.3823(19) . ?
C3 C4 1.4464(19) . ?
C3 C16 1.469(2) . ?
C4 C5 1.391(2) . ?
C4 C9 1.387(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(2) . ?
C6 C7 1.396(2) . ?
C6 O21 1.3702(19) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(2) . ?
N10 C11 1.383(2) . ?
N10 C14 1.456(2) . ?
C11 N12 1.329(2) . ?
C11 O15 1.237(2) . ?
N12 C13 1.443(2) . ?
N12 H12 0.89(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.523(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 O17 1.1999(19) . ?
C16 O18 1.3348(19) . ?
O18 C19 1.4544(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.492(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O21 H21 0.90(2) . ?

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 O1 C9 105.28(11) . . ?
O1 C2 N10 115.00(13) . . ?
C3 C2 O1 112.53(13) . . ?
C3 C2 N10 132.44(14) . . ?
C2 C3 C4 106.04(13) . . ?
C2 C3 C16 123.44(13) . . ?
C4 C3 C16 130.40(14) . . ?
C5 C4 C3 135.46(14) . . ?
C9 C4 C3 105.45(13) . . ?
C9 C4 C5 119.07(13) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.31(14) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 121.30(14) . . ?
O21 C6 C5 117.00(14) . . ?
O21 C6 C7 121.70(14) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.16(14) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 121.8 . . ?
C9 C8 C7 116.44(15) . . ?
C9 C8 H8 121.8 . . ?
C4 C9 O1 110.66(12) . . ?
C8 C9 O1 125.63(14) . . ?
C8 C9 C4 123.70(14) . . ?
C2 N10 C11 123.07(13) . . ?
C2 N10 C14 121.40(13) . . ?
C11 N10 C14 111.08(13) . . ?
N12 C11 N10 108.23(14) . . ?
O15 C11 N10 124.88(14) . . ?
O15 C11 N12 126.84(15) . . ?
C11 N12 C13 113.66(14) . . ?
C11 N12 H12 120.6(13) . . ?
C13 N12 H12 125.7(13) . . ?
N12 C13 H13A 111.1 . . ?
N12 C13 H13B 111.1 . . ?
N12 C13 C14 103.18(13) . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
N10 C14 C13 103.66(13) . . ?
N10 C14 H14A 111.0 . . ?
N10 C14 H14B 111.0 . . ?
C13 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
O17 C16 C3 124.14(15) . . ?
O17 C16 O18 123.87(15) . . ?
O18 C16 C3 111.97(13) . . ?
C16 O18 C19 115.44(13) . . ?
O18 C19 H19A 110.2 . . ?
O18 C19 H19B 110.2 . . ?
O18 C19 C20 107.66(15) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 O21 H21 110.8(14) . . ?

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 C2 C3 C4 -2.02(18) . . . . ?
O1 C2 C3 C16 174.43(14) . . . . ?
O1 C2 N10 C11 129.80(16) . . . . ?
O1 C2 N10 C14 -76.0(2) . . . . ?
C2 O1 C9 C4 0.06(17) . . . . ?
C2 O1 C9 C8 178.80(16) . . . . ?
C2 C3 C4 C5 -176.50(17) . . . . ?
C2 C3 C4 C9 1.93(17) . . . . ?
C2 C3 C16 O17 -2.3(3) . . . . ?
C2 C3 C16 O18 179.02(15) . . . . ?
C2 N10 C11 N12 157.91(15) . . . . ?
C2 N10 C11 O15 -24.5(3) . . . . ?
C2 N10 C14 C13 -155.58(15) . . . . ?
C3 C2 N10 C11 -52.0(3) . . . . ?
C3 C2 N10 C14 102.2(2) . . . . ?
C3 C4 C5 C6 178.63(16) . . . . ?
C3 C4 C9 O1 -1.23(17) . . . . ?
C3 C4 C9 C8 -179.99(16) . . . . ?
C3 C16 O18 C19 178.72(14) . . . . ?
C4 C3 C16 O17 173.17(17) . . . . ?
C4 C3 C16 O18 -5.5(2) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C4 C5 C6 O21 179.66(14) . . . . ?
C5 C4 C9 O1 177.50(13) . . . . ?
C5 C4 C9 C8 -1.3(2) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 O1 -177.11(15) . . . . ?
C7 C8 C9 C4 1.5(3) . . . . ?
C9 O1 C2 C3 1.27(18) . . . . ?
C9 O1 C2 N10 179.85(13) . . . . ?
C9 C4 C5 C6 0.4(2) . . . . ?
N10 C2 C3 C4 179.73(16) . . . . ?
N10 C2 C3 C16 -3.8(3) . . . . ?
N10 C11 N12 C13 -3.9(2) . . . . ?
C11 N10 C14 C13 1.43(19) . . . . ?
C11 N12 C13 C14 4.6(2) . . . . ?
N12 C13 C14 N10 -3.38(18) . . . . ?
C14 N10 C11 N12 1.35(19) . . . . ?
C14 N10 C11 O15 178.89(16) . . . . ?
O15 C11 N12 C13 178.65(17) . . . . ?
C16 C3 C4 C5 7.4(3) . . . . ?
C16 C3 C4 C9 -174.18(16) . . . . ?
C16 O18 C19 C20 169.12(16) . . . . ?
O17 C16 O18 C19 0.1(3) . . . . ?
O21 C6 C7 C8 -179.39(15) . . . . ?

_olex2_submission_original_sample_id TH-627
_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 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.650
