# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_p20200606a
_database_code_depnum_ccdc_archive 'CCDC 2022822'
loop_
_audit_author_name
_audit_author_address
'Kaikai Niu'
;Nankai University
China
;
_audit_update_record             
;
2020-08-12 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H16 F2 N2 O'
_chemical_formula_sum            'C15 H16 F2 N2 O'
_chemical_formula_weight         278.30
_chemical_melting_point          ?
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'
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                   9.85240(10)
_cell_length_b                   12.04300(10)
_cell_length_c                   12.43970(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.9820(10)
_cell_angle_gamma                90
_cell_volume                     1358.85(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8896
_cell_measurement_temperature    294.15
_cell_measurement_theta_max      78.7950
_cell_measurement_theta_min      4.8650
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14345
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.373
_diffrn_reflns_theta_min         4.876
_diffrn_ambient_temperature      294.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  38.00   0.50    0.50    --    5.00 -72.00  40.00  244
  2  ω   -139.00 -16.00   0.50    0.50    --  -49.60 -72.00  40.00  246
  3  ω   -199.00 -77.00   0.50    2.00    -- -110.00 -72.00  40.00  244
  4  ω   -139.00 -16.00   0.50    0.50    --  -49.60 -72.00   0.00  246
  5  ω    -79.00  40.00   0.50    0.50    --  -49.60  57.00 -90.00  238
  6  ω   -199.00 -81.00   0.50    2.00    -- -110.00 -57.00  90.00  236
  7  ω   -199.00 -79.00   0.50    2.00    -- -110.00 -38.00  60.00  240
  8  ω   -139.00 -21.00   0.50    2.00    -- -110.00  57.00-180.00  236
  9  ω   -199.00 -59.00   0.50    2.00    -- -110.00 -19.00  90.00  280
 10  ω   -141.00 -21.00   0.50    2.00    -- -110.00  38.00 -30.00  240
 11  ω   -199.00 -79.00   0.50    2.00    -- -110.00 -38.00 150.00  240
 12  ω   -199.00 -81.00   0.50    2.00    -- -110.00 -57.00-150.00  236
 13  ω   -199.00-104.00   0.50    2.00    -- -110.00 -57.00 120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1386440000
_diffrn_orient_matrix_UB_12      0.0275875000
_diffrn_orient_matrix_UB_13      0.1092856000
_diffrn_orient_matrix_UB_21      0.0815575000
_diffrn_orient_matrix_UB_22      -0.0983162000
_diffrn_orient_matrix_UB_23      -0.0271060000
_diffrn_orient_matrix_UB_31      0.0545387000
_diffrn_orient_matrix_UB_32      0.0770352000
_diffrn_orient_matrix_UB_33      -0.0736360000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                2623
_reflns_number_total             2879
_reflns_odcompleteness_completeness 98.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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         0.155
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.092
_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)+(0.0595P)²+0.1686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1169
_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 Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
F1 F 0.21439(11) 0.19481(7) 0.55427(9) 0.0836(3) Uani 1 1 d . . . . .
F2 F 0.37674(11) 0.12482(7) 0.43794(9) 0.0827(3) Uani 1 1 d . . . . .
O1 O 0.43253(10) 0.67757(7) 0.27263(8) 0.0588(2) Uani 1 1 d . . . . .
N1 N 0.41128(10) 0.49629(8) 0.31501(8) 0.0463(2) Uani 1 1 d . . . . .
N2 N 0.23816(10) 0.56590(8) 0.43493(8) 0.0484(2) Uani 1 1 d . . . . .
C1 C 0.50638(16) 0.46212(11) 0.25512(12) 0.0601(3) Uani 1 1 d . . . . .
H1A H 0.528599 0.525392 0.217944 0.090 Uiso 1 1 calc GR . . . .
H1B H 0.456566 0.407076 0.197326 0.090 Uiso 1 1 calc GR . . . .
H1C H 0.596262 0.431491 0.310863 0.090 Uiso 1 1 calc GR . . . .
C2 C 0.36058(12) 0.41785(9) 0.37271(9) 0.0451(3) Uani 1 1 d . . . . .
C3 C 0.39377(13) 0.30494(10) 0.37283(11) 0.0538(3) Uani 1 1 d . . . . .
H3 H 0.448855 0.278991 0.332027 0.065 Uiso 1 1 calc R . . . .
C4 C 0.34323(15) 0.23355(10) 0.43445(12) 0.0585(3) Uani 1 1 d . . . . .
C5 C 0.25959(15) 0.26955(11) 0.49471(12) 0.0596(3) Uani 1 1 d . . . . .
C6 C 0.22552(14) 0.37912(11) 0.49480(11) 0.0556(3) Uani 1 1 d . . . . .
H6 H 0.169362 0.403277 0.535444 0.067 Uiso 1 1 calc R . . . .
C7 C 0.27562(12) 0.45540(9) 0.43321(10) 0.0467(3) Uani 1 1 d . . . . .
C8 C 0.28539(12) 0.63748(9) 0.38036(9) 0.0440(2) Uani 1 1 d . . . . .
C9 C 0.38150(12) 0.60744(9) 0.31772(9) 0.0455(2) Uani 1 1 d . . . . .
C10 C 0.24694(12) 0.75830(9) 0.38016(9) 0.0454(3) Uani 1 1 d . . . . .
H10 H 0.338340 0.800555 0.398849 0.054 Uiso 1 1 calc R . . . .
C11 C 0.13887(14) 0.79746(11) 0.25953(10) 0.0557(3) Uani 1 1 d . . . . .
H11A H 0.178818 0.780571 0.201420 0.067 Uiso 1 1 calc R . . . .
H11B H 0.046012 0.758299 0.238469 0.067 Uiso 1 1 calc R . . . .
C12 C 0.11266(15) 0.92189(11) 0.26098(12) 0.0593(3) Uani 1 1 d . . . . .
H12A H 0.204390 0.961004 0.276202 0.071 Uiso 1 1 calc R . . . .
H12B H 0.042200 0.944992 0.184969 0.071 Uiso 1 1 calc R . . . .
C13 C 0.05484(16) 0.95265(12) 0.35324(14) 0.0672(4) Uani 1 1 d . . . . .
H13A H -0.042427 0.920739 0.332970 0.081 Uiso 1 1 calc R . . . .
H13B H 0.045845 1.032736 0.355587 0.081 Uiso 1 1 calc R . . . .
C14 C 0.15672(18) 0.91102(12) 0.47280(12) 0.0675(4) Uani 1 1 d . . . . .
H14A H 0.112466 0.926118 0.528584 0.081 Uiso 1 1 calc R . . . .
H14B H 0.249359 0.951087 0.497766 0.081 Uiso 1 1 calc R . . . .
C15 C 0.18672(16) 0.78726(11) 0.47233(11) 0.0571(3) Uani 1 1 d . . . . .
H15A H 0.096093 0.746474 0.456733 0.069 Uiso 1 1 calc R . . . .
H15B H 0.257369 0.765113 0.548645 0.069 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
F1 C5 1.3472(15) . ?
F2 C4 1.3470(14) . ?
O1 C9 1.2250(14) . ?
N1 C1 1.4654(15) . ?
N1 C2 1.3918(15) . ?
N1 C9 1.3735(14) . ?
N2 C7 1.3834(14) . ?
N2 C8 1.2912(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.3985(16) . ?
C2 C7 1.4012(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.3685(18) . ?
C4 C5 1.382(2) . ?
C5 C6 1.3618(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.4035(16) . ?
C8 C9 1.4869(15) . ?
C8 C10 1.5034(15) . ?
C10 H10 0.9800 . ?
C10 C11 1.5363(16) . ?
C10 C15 1.5230(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5219(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.5132(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.518(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5199(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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 N1 C1 120.07(10) . . ?
C9 N1 C1 118.12(10) . . ?
C9 N1 C2 121.72(9) . . ?
C8 N2 C7 118.75(10) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.99(10) . . ?
N1 C2 C7 117.90(10) . . ?
C3 C2 C7 120.11(11) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.38(12) . . ?
C4 C3 H3 120.8 . . ?
F2 C4 C3 119.38(12) . . ?
F2 C4 C5 118.54(12) . . ?
C3 C4 C5 122.08(12) . . ?
F1 C5 C4 118.93(12) . . ?
F1 C5 C6 120.82(13) . . ?
C6 C5 C4 120.24(12) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.63(12) . . ?
C7 C6 H6 120.2 . . ?
N2 C7 C2 122.52(10) . . ?
N2 C7 C6 117.93(11) . . ?
C2 C7 C6 119.55(11) . . ?
N2 C8 C9 123.17(10) . . ?
N2 C8 C10 120.31(10) . . ?
C9 C8 C10 116.50(9) . . ?
O1 C9 N1 122.06(10) . . ?
O1 C9 C8 122.10(10) . . ?
N1 C9 C8 115.83(10) . . ?
C8 C10 H10 107.1 . . ?
C8 C10 C11 112.13(9) . . ?
C8 C10 C15 113.11(9) . . ?
C11 C10 H10 107.1 . . ?
C15 C10 H10 107.1 . . ?
C15 C10 C11 109.87(10) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.29(10) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.47(11) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.19(11) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 C15 112.03(12) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C10 C15 H15A 109.4 . . ?
C10 C15 H15B 109.4 . . ?
C14 C15 C10 111.16(10) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?

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
F1 C5 C6 C7 179.20(11) . . . . ?
F2 C4 C5 F1 -0.20(19) . . . . ?
F2 C4 C5 C6 178.93(12) . . . . ?
N1 C2 C3 C4 178.15(10) . . . . ?
N1 C2 C7 N2 1.60(16) . . . . ?
N1 C2 C7 C6 -178.47(10) . . . . ?
N2 C8 C9 O1 -175.39(10) . . . . ?
N2 C8 C9 N1 3.70(16) . . . . ?
N2 C8 C10 C11 -110.02(12) . . . . ?
N2 C8 C10 C15 14.91(15) . . . . ?
C1 N1 C2 C3 -2.02(16) . . . . ?
C1 N1 C2 C7 177.10(10) . . . . ?
C1 N1 C9 O1 -0.47(17) . . . . ?
C1 N1 C9 C8 -179.56(10) . . . . ?
C2 N1 C9 O1 175.87(10) . . . . ?
C2 N1 C9 C8 -3.23(15) . . . . ?
C2 C3 C4 F2 -178.50(11) . . . . ?
C2 C3 C4 C5 0.82(19) . . . . ?
C3 C2 C7 N2 -179.27(10) . . . . ?
C3 C2 C7 C6 0.67(16) . . . . ?
C3 C4 C5 F1 -179.52(12) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C7 0.1(2) . . . . ?
C5 C6 C7 N2 179.71(11) . . . . ?
C5 C6 C7 C2 -0.23(18) . . . . ?
C7 N2 C8 C9 -1.50(16) . . . . ?
C7 N2 C8 C10 179.96(9) . . . . ?
C7 C2 C3 C4 -0.95(17) . . . . ?
C8 N2 C7 C2 -1.21(16) . . . . ?
C8 N2 C7 C6 178.85(10) . . . . ?
C8 C10 C11 C12 -175.51(10) . . . . ?
C8 C10 C15 C14 177.16(11) . . . . ?
C9 N1 C2 C3 -178.29(10) . . . . ?
C9 N1 C2 C7 0.83(15) . . . . ?
C9 C8 C10 C11 71.35(12) . . . . ?
C9 C8 C10 C15 -163.72(10) . . . . ?
C10 C8 C9 O1 3.19(16) . . . . ?
C10 C8 C9 N1 -177.71(9) . . . . ?
C10 C11 C12 C13 -57.42(14) . . . . ?
C11 C10 C15 C14 -56.70(15) . . . . ?
C11 C12 C13 C14 55.13(16) . . . . ?
C12 C13 C14 C15 -53.84(17) . . . . ?
C13 C14 C15 C10 55.12(16) . . . . ?
C15 C10 C11 C12 57.80(14) . . . . ?

_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 4.131
_oxdiff_exptl_absorpt_empirical_full_min 0.620
