# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_ver0-24206_fcn-001
_database_code_depnum_ccdc_archive 'CCDC 2353352'
loop_
_audit_author_name
_audit_author_address
'Valeriya V. Mulloyarova'
;SPbSU
Russia
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_ver0-24206_fcn-001  
;
PROBLEM: Short Inter HL..A Contact  I1A      ..Se1      .       3.30 Ang.  
RESPONSE: The contact can be explained as halogen bond.
;
# end Validation Reply Form
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 F5 I, C3 H9 P Se'
_chemical_formula_sum            'C9 H9 F5 I P Se'
_chemical_formula_weight         448.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H9 P Se F5 I'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           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                   6.34130(10)
_cell_length_b                   27.4987(5)
_cell_length_c                   7.78480(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.554(2)
_cell_angle_gamma                90
_cell_volume                     1356.99(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6037
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.9810
_cell_measurement_theta_min      3.1920
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.391
_exptl_absorpt_coefficient_mu    23.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8395
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.489
_diffrn_reflns_theta_max         67.489
_diffrn_reflns_theta_min         3.214
_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            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -61.00   0.50    0.20    --  -35.49 -45.00 178.00   84
  2  ω    -31.00  25.00   0.50    0.20    --  -35.49  45.00 -31.00  112
  3  ω    -53.00 -23.00   0.50    0.20    --  -35.49 -45.00 178.00   60
  4  ω     31.00  75.00   0.50    0.20    --   35.49  45.00 -31.00   88
  5  ω     81.00 157.00   0.50    1.40    --  100.00  45.00 -31.00  152
  6  ω     69.00 109.00   0.50    1.40    --  100.00 -45.00 178.00   80
  7  ω    -61.00  35.00   0.50    0.20    --  -35.49  77.00-120.00  192
  8  ω    -76.00  -9.00   0.50    0.20    --  -35.49 -21.00  30.00  134
  9  ω     12.00  38.00   0.50    0.20    --   35.49  65.00  90.00   52
 10  ω     38.00  65.00   0.50    0.20    --   35.49-138.00 120.00   54
 11  ω    -12.00  13.00   0.50    0.20    --   35.49 -45.00 178.00   50
 12  ω     60.00 103.00   0.50    0.20    --   35.49  65.00  90.00   86
 13  ω     26.00  71.00   0.50    0.20    --   35.49  32.00  30.00   90
 14  ω    -24.00  49.00   0.50    0.20    --   35.49 -43.00   0.00  146
 15  ω     21.00  50.00   0.50    0.20    --   35.49-138.00-180.00   58
 16  ω     32.00  60.00   0.50    1.40    --  100.00 -45.00-120.00   56
 17  ω    111.00 137.00   0.50    1.40    --  100.00  69.00  60.00   52
 18  ω     72.00 155.00   0.50    1.40    --  100.00  22.00-120.00  166
 19  ω     89.00 114.00   0.50    1.40    --  100.00  45.00 -60.00   50
 20  ω     75.00 120.00   0.50    1.40    --  100.00 -45.00-120.00   90
 21  ω     89.00 138.00   0.50    1.40    --  100.00  53.00   0.00   98
 22  ω     95.00 151.00   0.50    1.40    --  100.00  37.00  30.00  112
 23  ω     32.00  98.00   0.50    1.40    --  100.00 -91.00 150.00  132
 24  ω    109.00 134.00   0.50    1.40    --  100.00  30.00 -30.00   50
 25  ω     81.00 157.00   0.50    1.40    --  100.00  37.00 -90.00  152
 26  ω    131.00 157.00   0.50    1.40    --  100.00 149.00-150.00   52
 27  ω     96.00 127.00   0.50    1.40    --  100.00 149.00-150.00   62
 28  ω     32.00  58.00   0.50    1.40    --  100.00 -37.00 150.00   52
 29  ω     59.00 104.00   0.50    1.40    --  100.00 -37.00 150.00   90
 30  ω     77.00 103.00   0.50    1.40    --  100.00  69.00  60.00   52
 31  ω     84.00 134.00   0.50    1.40    --  100.00  77.00  60.00  100
 32  ω     85.00 111.00   0.50    1.40    --  100.00  91.00  60.00   52
 33  ω     53.00  98.00   0.50    1.40    --  100.00 -91.00  30.00   90
 34  ω     28.00  74.00   0.50    1.40    --  100.00-107.00   0.00   92
 35  ω    116.00 142.00   0.50    1.40    --  100.00 125.00 150.00   52
 36  ω     28.00  94.00   0.50    1.40    --  100.00-107.00 150.00  132
 37  ω     42.00  68.00   0.50    1.40    --  100.00 -45.00 178.00   52
 38  ω      1.00  32.00   0.50    0.20    --  -35.49  65.00 -30.00   62
 39  ω    -59.00  -6.00   0.50    0.20    --  -35.49  65.00 -30.00  106
 40  ω   -103.00 -76.00   0.50    0.20    --  -35.49 -65.00  60.00   54
 41  ω    -35.00  12.00   0.50    0.20    --  -35.49  43.00 150.00   94
 42  ω     34.00  60.00   0.50    0.20    --   35.49  43.00  60.00   52
 43  ω     14.00  53.00   0.50    0.20    --   35.49  65.00 120.00   78
 44  ω     43.00  69.00   0.50    0.20    --   35.49  32.00-180.00   52
 45  ω     33.00  73.00   0.50    0.20    --   35.49  43.00 120.00   80
 46  ω      5.00  50.00   0.50    0.20    --   35.49 -32.00  60.00   90
 47  ω    -33.00  -2.00   0.50    0.20    --   35.49 -32.00  60.00   62
 48  ω     68.00  94.00   0.50    0.20    --   35.49  43.00  60.00   52
 49  ω     60.00  98.00   0.50    0.20    --   35.49  43.00  30.00   76
 50  ω     76.00 114.00   0.50    1.40    --  100.00  61.00  60.00   76
 51  ω    103.00 133.00   0.50    1.40    --  100.00 125.00-150.00   60
 52  ω     73.00  99.00   0.50    1.40    --  100.00  69.00   0.00   52
 53  ω     60.00  89.00   0.50    1.40    --  100.00 -22.00 -90.00   58
 54  ω    131.00 156.00   0.50    1.40    --  100.00  66.00  11.60   50
 55  ω     70.00 105.50   0.50    1.40    --  100.00 -15.00-120.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2364130000
_diffrn_orient_matrix_UB_12      -0.0087801000
_diffrn_orient_matrix_UB_13      -0.0388978000
_diffrn_orient_matrix_UB_21      0.0557319000
_diffrn_orient_matrix_UB_22      -0.0305515000
_diffrn_orient_matrix_UB_23      -0.1582914000
_diffrn_orient_matrix_UB_31      0.0082654000
_diffrn_orient_matrix_UB_32      -0.0461368000
_diffrn_orient_matrix_UB_33      0.1123108000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2315
_reflns_number_total             2432
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.048
_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)+(0.0317P)²+1.1368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1A I 0.23969(3) 0.16007(2) 0.77473(3) 0.01971(9) Uani 1 1 d . . . . .
Se1 Se 1.17008(5) 0.45868(2) 0.25511(5) 0.01934(11) Uani 1 1 d . . . . .
P1 P 0.83422(12) 0.45599(3) 0.24785(11) 0.01612(18) Uani 1 1 d . . . . .
F004 F 0.6436(3) 0.21619(8) 0.6413(3) 0.0286(5) Uani 1 1 d . . . . .
F4A F 0.7410(4) 0.31125(8) 0.6146(3) 0.0317(5) Uani 1 1 d . . . . .
F3A F 0.4657(4) 0.37988(8) 0.7215(3) 0.0309(5) Uani 1 1 d . . . . .
F2A F 0.0870(4) 0.35368(8) 0.8425(3) 0.0312(5) Uani 1 1 d . . . . .
F1A F -0.0091(3) 0.25830(8) 0.8805(3) 0.0298(5) Uani 1 1 d . . . . .
C2A C 0.1761(6) 0.27039(13) 0.8143(5) 0.0221(7) Uani 1 1 d . . . . .
C3A C 0.2248(6) 0.31915(14) 0.7989(4) 0.0236(8) Uani 1 1 d . . . . .
C1A C 0.3144(6) 0.23449(12) 0.7637(4) 0.0196(7) Uani 1 1 d . . . . .
C6A C 0.5047(6) 0.24919(13) 0.6971(5) 0.0218(7) Uani 1 1 d . . . . .
C4A C 0.4171(6) 0.33274(13) 0.7352(5) 0.0235(7) Uani 1 1 d . . . . .
C5A C 0.5579(6) 0.29781(13) 0.6828(5) 0.0235(7) Uani 1 1 d . . . . .
C1 C 0.7332(6) 0.42649(13) 0.4347(5) 0.0227(7) Uani 1 1 d . . . . .
H1A H 0.7798 0.4442 0.5381 0.034 Uiso 1 1 calc R U . . .
H1B H 0.7860 0.3930 0.4407 0.034 Uiso 1 1 calc R U . . .
H1C H 0.5787 0.4261 0.4272 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7207(6) 0.51593(13) 0.2407(5) 0.0213(7) Uani 1 1 d . . . . .
H3A H 0.5665 0.5134 0.2369 0.032 Uiso 1 1 calc R U . . .
H3B H 0.7674 0.5329 0.1378 0.032 Uiso 1 1 calc R U . . .
H3C H 0.7663 0.5341 0.3433 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7300(6) 0.42340(13) 0.0635(5) 0.0232(7) Uani 1 1 d . . . . .
H2A H 0.5760 0.4216 0.0693 0.035 Uiso 1 1 calc R U . . .
H2B H 0.7888 0.3904 0.0628 0.035 Uiso 1 1 calc R U . . .
H2C H 0.7685 0.4404 -0.0416 0.035 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
I1A C1A 2.103(3) . ?
Se1 P1 2.1303(9) . ?
P1 C1 1.799(4) . ?
P1 C3 1.799(4) . ?
P1 C2 1.802(4) . ?
F004 C6A 1.345(4) . ?
F4A C5A 1.341(4) . ?
F3A C4A 1.337(4) . ?
F2A C3A 1.341(4) . ?
F1A C2A 1.337(4) . ?
C2A C3A 1.382(6) . ?
C2A C1A 1.384(5) . ?
C3A C4A 1.380(6) . ?
C1A C6A 1.386(5) . ?
C6A C5A 1.384(5) . ?
C4A C5A 1.381(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
C1 P1 Se1 111.84(12) . . ?
C1 P1 C3 106.70(17) . . ?
C1 P1 C2 106.78(18) . . ?
C3 P1 Se1 111.59(12) . . ?
C3 P1 C2 107.04(17) . . ?
C2 P1 Se1 112.54(12) . . ?
F1A C2A C3A 118.4(3) . . ?
F1A C2A C1A 120.1(3) . . ?
C3A C2A C1A 121.5(3) . . ?
F2A C3A C2A 121.1(3) . . ?
F2A C3A C4A 119.2(3) . . ?
C4A C3A C2A 119.7(3) . . ?
C2A C1A I1A 122.5(3) . . ?
C2A C1A C6A 117.6(3) . . ?
C6A C1A I1A 119.9(3) . . ?
F004 C6A C1A 120.6(3) . . ?
F004 C6A C5A 117.5(3) . . ?
C5A C6A C1A 121.9(3) . . ?
F3A C4A C3A 119.9(3) . . ?
F3A C4A C5A 119.9(4) . . ?
C3A C4A C5A 120.2(3) . . ?
F4A C5A C6A 120.9(3) . . ?
F4A C5A C4A 119.9(3) . . ?
C4A C5A C6A 119.1(3) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

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
I1A C1A C6A F004 -0.9(5) . . . . ?
I1A C1A C6A C5A 178.1(3) . . . . ?
F004 C6A C5A F4A 0.4(5) . . . . ?
F004 C6A C5A C4A 178.5(3) . . . . ?
F3A C4A C5A F4A -1.6(6) . . . . ?
F3A C4A C5A C6A -179.7(3) . . . . ?
F2A C3A C4A F3A 1.6(5) . . . . ?
F2A C3A C4A C5A -177.3(3) . . . . ?
F1A C2A C3A F2A -2.6(5) . . . . ?
F1A C2A C3A C4A 178.3(3) . . . . ?
F1A C2A C1A I1A 3.2(5) . . . . ?
F1A C2A C1A C6A -179.6(3) . . . . ?
C2A C3A C4A F3A -179.4(3) . . . . ?
C2A C3A C4A C5A 1.7(5) . . . . ?
C2A C1A C6A F004 -178.2(3) . . . . ?
C2A C1A C6A C5A 0.8(5) . . . . ?
C3A C2A C1A I1A -177.1(3) . . . . ?
C3A C2A C1A C6A 0.2(5) . . . . ?
C3A C4A C5A F4A 177.3(3) . . . . ?
C3A C4A C5A C6A -0.8(6) . . . . ?
C1A C2A C3A F2A 177.6(3) . . . . ?
C1A C2A C3A C4A -1.4(5) . . . . ?
C1A C6A C5A F4A -178.6(3) . . . . ?
C1A C6A C5A C4A -0.5(6) . . . . ?

_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 1.313
_oxdiff_exptl_absorpt_empirical_full_min 0.796
