# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_20211220-zxh
_database_code_depnum_ccdc_archive 'CCDC 2144293'
loop_
_audit_author_name
_audit_author_address
'Xianghua Zeng'
;Jiaxing University
China
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-07-03 downloaded from the CCDC.
;
_audit_creation_date             2021-12-21
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H21 N Se'
_chemical_formula_sum            'C24 H21 N Se'
_chemical_formula_weight         402.38
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N Se'
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'
Se Se -0.7943 1.1372 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.1987(11)
_cell_length_b                   5.8074(4)
_cell_length_c                   34.9086(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.666(5)
_cell_angle_gamma                90
_cell_volume                     4058.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.8680
_cell_measurement_theta_min      3.6350
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            6809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.247
_diffrn_reflns_theta_min         4.417
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  76.00   1.00    4.00    --   36.71 -99.00 120.00   80
  2  ω     74.00 104.00   1.00    4.00    --   36.71  77.00  60.00   30
  3  ω    -28.00  17.00   1.00    4.00    --   36.71 -77.00-150.00   45
  4  ω     13.00  59.00   1.00    4.00    --   36.71  77.00  60.00   46
  5  ω    -29.00  31.00   1.00    4.00    --   36.71 -38.00 120.00   60
  6  ω     34.00  76.00   1.00    4.00    --   36.71 -99.00-180.00   42
  7  ω    -28.00   2.00   1.00    4.00    --   36.71 -77.00-120.00   30
  8  ω     48.00  74.00   1.00    4.00    --   36.71 -99.00  60.00   26
  9  ω     39.00  74.00   1.00   10.00    --  108.00 -95.00  30.00   35
 10  ω     63.00  94.00   1.00   10.00    --  108.00 -95.00 -60.00   31
 11  ω     41.00  90.00   1.00   10.00    --  108.00 -95.00-180.00   49
 12  ω    125.00 176.00   1.00   10.00    --  108.00  45.00-150.00   51
 13  ω     38.00 128.00   1.00   10.00    --  108.00 -30.00  30.00   90
 14  ω     38.00 114.00   1.00   10.00    --  108.00 -30.00 120.00   76
 15  ω     43.00 133.00   1.00   10.00    --  108.00 -77.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0376446000
_diffrn_orient_matrix_UB_12      0.0448700000
_diffrn_orient_matrix_UB_13      0.0406980000
_diffrn_orient_matrix_UB_21      0.0671437000
_diffrn_orient_matrix_UB_22      -0.0245636000
_diffrn_orient_matrix_UB_23      -0.0159787000
_diffrn_orient_matrix_UB_31      -0.0001239000
_diffrn_orient_matrix_UB_32      0.2601889000
_diffrn_orient_matrix_UB_33      -0.0085055000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2918
_reflns_number_total             3876
_reflns_odcompleteness_completeness 99.80
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.119
_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)+(0.1075P)²+7.4615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2192
_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. Rigid bond restraints
 C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C15 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C15 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C15 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C15 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
4.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C7(C8,C9,C10,C11,C12)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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
Se1 Se 0.27231(3) 0.82727(15) 0.34673(2) 0.0995(3) Uani 1 1 d . . . . .
N1 N 0.4939(4) 0.7195(17) 0.4621(3) 0.205(5) Uani 1 1 d . . . . .
C1 C 0.67111(17) 0.5215(8) 0.25384(12) 0.101(2) Uani 1 1 d . . . . .
H1 H 0.7069 0.5075 0.2398 0.121 Uiso 1 1 calc R . . . .
C2 C 0.6220(2) 0.3525(7) 0.25114(12) 0.109(2) Uani 1 1 d G . . . .
H2 H 0.6249 0.2253 0.2353 0.130 Uiso 1 1 calc R . . . .
C3 C 0.56854(18) 0.3734(6) 0.27218(12) 0.0981(19) Uani 1 1 d G . . . .
H3 H 0.5357 0.2603 0.2704 0.118 Uiso 1 1 calc R . . . .
C4 C 0.56420(14) 0.5635(6) 0.29593(9) 0.0590(9) Uani 1 1 d G . . . .
C5 C 0.6133(2) 0.7325(6) 0.29862(13) 0.118(3) Uani 1 1 d G . . . .
H5 H 0.6104 0.8597 0.3145 0.142 Uiso 1 1 calc R . . . .
C6 C 0.6668(2) 0.7116(8) 0.27758(15) 0.144(4) Uani 1 1 d G . . . .
H6 H 0.6996 0.8247 0.2794 0.173 Uiso 1 1 calc R . . . .
C7 C 0.50666(12) 0.5858(5) 0.31929(7) 0.0552(9) Uani 1 1 d . . . . .
C8 C 0.45673(15) 0.4198(4) 0.31699(9) 0.0781(13) Uani 1 1 d G . . . .
H8 H 0.4589 0.2914 0.3013 0.094 Uiso 1 1 calc R . . . .
C9 C 0.40361(14) 0.4457(5) 0.33817(10) 0.0780(13) Uani 1 1 d G . . . .
H9 H 0.3702 0.3346 0.3366 0.094 Uiso 1 1 calc R . . . .
C10 C 0.40042(13) 0.6376(5) 0.36165(8) 0.0575(9) Uani 1 1 d G . . . .
C11 C 0.45036(16) 0.8037(4) 0.36394(9) 0.0833(15) Uani 1 1 d G . . . .
H11 H 0.4482 0.9321 0.3796 0.100 Uiso 1 1 calc R . . . .
C12 C 0.50348(14) 0.7778(5) 0.34276(9) 0.0799(14) Uani 1 1 d G . . . .
H12 H 0.5369 0.8889 0.3443 0.096 Uiso 1 1 calc R . . . .
C13 C 0.3403(2) 0.6768(8) 0.38172(12) 0.0610(10) Uani 1 1 d . . . . .
C14 C 0.3322(2) 0.6262(7) 0.41801(11) 0.0578(9) Uani 1 1 d . U . . .
H14 H 0.2912 0.6675 0.4254 0.069 Uiso 1 1 calc R . . . .
C15 C 0.3810(2) 0.5098(8) 0.44894(12) 0.0619(9) Uani 1 1 d . U . . .
C16 C 0.3533(3) 0.5190(18) 0.48668(16) 0.126(2) Uani 1 1 d . U . . .
H16A H 0.3356 0.6698 0.4902 0.189 Uiso 1 1 calc GR . . . .
H16B H 0.3882 0.4862 0.5074 0.189 Uiso 1 1 calc GR . . . .
H16C H 0.3184 0.4069 0.4866 0.189 Uiso 1 1 calc GR . . . .
C17 C 0.3971(4) 0.2641(11) 0.4388(2) 0.126(3) Uani 1 1 d . U . . .
H17A H 0.3572 0.1724 0.4371 0.190 Uiso 1 1 calc GR . . . .
H17B H 0.4301 0.2024 0.4584 0.190 Uiso 1 1 calc GR . . . .
H17C H 0.4140 0.2619 0.4143 0.190 Uiso 1 1 calc GR . . . .
C18 C 0.4447(3) 0.6289(11) 0.45470(18) 0.0908(16) Uani 1 1 d . U . . .
C19 C 0.2037(2) 0.8682(9) 0.37883(13) 0.0706(12) Uani 1 1 d . . . . .
C20 C 0.1558(3) 0.7026(11) 0.38068(18) 0.0870(15) Uani 1 1 d . . . . .
H20 H 0.1569 0.5685 0.3662 0.104 Uiso 1 1 calc R . . . .
C21 C 0.1064(3) 0.7320(13) 0.4035(2) 0.103(2) Uani 1 1 d . . . . .
H21 H 0.0741 0.6187 0.4044 0.124 Uiso 1 1 calc R . . . .
C22 C 0.1046(4) 0.9271(15) 0.4248(2) 0.107(2) Uani 1 1 d . . . . .
H22 H 0.0715 0.9465 0.4406 0.128 Uiso 1 1 calc R . . . .
C23 C 0.1516(4) 1.0954(13) 0.4228(2) 0.109(2) Uani 1 1 d . . . . .
H23 H 0.1497 1.2299 0.4371 0.131 Uiso 1 1 calc R . . . .
C24 C 0.2016(3) 1.0670(11) 0.39987(18) 0.0898(15) Uani 1 1 d . . . . .
H24 H 0.2335 1.1814 0.3987 0.108 Uiso 1 1 calc R . . . .


_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
Se1 C13 1.922(4) . ?
Se1 C19 1.909(5) . ?
N1 C18 1.123(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.512(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C13 1.498(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.332(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.521(5) . ?
C15 C16 1.500(7) . ?
C15 C17 1.516(8) . ?
C15 C18 1.450(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.373(8) . ?
C19 C24 1.372(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.358(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(9) . ?
C24 H24 0.9300 . ?

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
C19 Se1 C13 101.34(18) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C7 120.3(2) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C7 119.7(2) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C4 120.9(2) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 C4 119.1(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C13 120.1(2) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C13 119.7(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C13 Se1 109.1(3) . . ?
C14 C13 Se1 122.4(3) . . ?
C14 C13 C10 128.5(4) . . ?
C13 C14 H14 115.7 . . ?
C13 C14 C15 128.5(4) . . ?
C15 C14 H14 115.7 . . ?
C16 C15 C14 108.9(4) . . ?
C16 C15 C17 110.8(6) . . ?
C17 C15 C14 113.0(4) . . ?
C18 C15 C14 111.5(4) . . ?
C18 C15 C16 106.8(5) . . ?
C18 C15 C17 105.6(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C15 174.7(8) . . ?
C20 C19 Se1 120.8(4) . . ?
C24 C19 Se1 119.7(4) . . ?
C24 C19 C20 119.5(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(7) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(6) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(7) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 119.3(6) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?

_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 2.000
_oxdiff_exptl_absorpt_empirical_full_min 0.528
