# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_202501zy11_auto
_database_code_depnum_ccdc_archive 'CCDC 2425399'
loop_
_audit_author_name
_audit_author_address
'Liu Pan'
;Zhengzhou University
China
;
_audit_update_record             
;
2025-02-20 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_audit_creation_date             2025-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 F3 N O2 S'
_chemical_formula_sum            'C17 H14 F3 N O2 S'
_chemical_formula_weight         353.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSF
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   7.8410(4)
_cell_length_b                   9.9763(5)
_cell_length_c                   10.8160(6)
_cell_angle_alpha                90.279(4)
_cell_angle_beta                 101.789(5)
_cell_angle_gamma                106.790(5)
_cell_volume                     791.07(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5860
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.6920
_cell_measurement_theta_min      2.7490
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9555
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.778
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  56.00   0.50    0.70    --   -4.09  57.00 -60.00  136
  2  ω    -18.00  65.00   0.50    0.70    --   -4.09  33.00  59.00  166
  3  ω      7.00  34.00   0.50    0.70    --    6.28 -99.00 -60.00   54
  4  ω     -6.00  39.00   0.50    0.70    --    6.28 -99.00-120.00   90
  5  ω    -18.00  23.00   0.50    0.70    --   -4.09 -99.00 -90.00   82
  6  ω    -39.00  10.00   0.50    0.70    --   -4.09 -33.00 -98.00   98
  7  ω    -72.00 -46.00   0.50    0.70    --   -4.09 -33.00 -98.00   52
  8  ω    -17.00  24.00   0.50    0.70    --   -4.09 -99.00  90.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0582940000
_diffrn_orient_matrix_UB_12      -0.0287297000
_diffrn_orient_matrix_UB_13      -0.0266774000
_diffrn_orient_matrix_UB_21      0.0671794000
_diffrn_orient_matrix_UB_22      0.0664621000
_diffrn_orient_matrix_UB_23      0.0094217000
_diffrn_orient_matrix_UB_31      0.0380670000
_diffrn_orient_matrix_UB_32      -0.0172735000
_diffrn_orient_matrix_UB_33      0.0608968000
_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              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2675
_reflns_number_total             3238
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.089
_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)+(0.0495P)²+0.3354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1091
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C13(H13), C15(H15)
2.b 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
S1 S 0.89596(6) 0.74520(5) 0.65055(4) 0.03699(15) Uani 1 1 d . . . . .
F1 F 0.39651(17) 0.44940(15) 0.86854(13) 0.0591(4) Uani 1 1 d . . . . .
F2 F 0.13255(17) 0.36217(13) 0.74419(13) 0.0540(3) Uani 1 1 d . . . . .
F3 F 0.19031(18) 0.55197(14) 0.85849(12) 0.0523(3) Uani 1 1 d . . . . .
O1 O 1.02150(19) 0.87870(16) 0.70060(13) 0.0458(4) Uani 1 1 d . . . . .
O2 O 0.9543(2) 0.65527(18) 0.57571(14) 0.0517(4) Uani 1 1 d . . . . .
N1 N 0.8347(2) 0.65908(16) 0.76875(15) 0.0343(4) Uani 1 1 d . . . . .
C1 C 0.7670(2) 0.73209(17) 0.85384(16) 0.0307(4) Uani 1 1 d . . . . .
C2 C 0.8798(3) 0.79654(19) 0.96777(18) 0.0387(4) Uani 1 1 d . . . . .
H2 H 1.001357 0.791616 0.990732 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8131(3) 0.8680(2) 1.04741(18) 0.0459(5) Uani 1 1 d . . . . .
H3 H 0.889140 0.912992 1.125262 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6355(3) 0.8736(2) 1.01333(18) 0.0445(5) Uani 1 1 d . . . . .
H4 H 0.590325 0.922638 1.068381 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5224(3) 0.80882(19) 0.90001(17) 0.0368(4) Uani 1 1 d . . . . .
H5 H 0.400675 0.813311 0.877790 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5883(2) 0.73712(17) 0.81893(16) 0.0291(4) Uani 1 1 d . . . . .
C7 C 0.4741(2) 0.67166(17) 0.69333(16) 0.0272(4) Uani 1 1 d . . . . .
C8 C 0.3258(2) 0.56090(19) 0.68010(17) 0.0322(4) Uani 1 1 d . . . . .
H8 H 0.255762 0.530110 0.596956 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2629(3) 0.4824(2) 0.7875(2) 0.0388(4) Uani 1 1 d . . . . .
C10 C 0.5251(2) 0.74151(17) 0.57869(16) 0.0278(4) Uani 1 1 d . . . . .
C11 C 0.7020(2) 0.78059(18) 0.55561(16) 0.0315(4) Uani 1 1 d . . . . .
C12 C 0.7377(3) 0.8534(2) 0.44927(18) 0.0400(5) Uani 1 1 d . . . . .
H12 H 0.857837 0.880054 0.434258 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6002(3) 0.8869(2) 0.36587(17) 0.0401(5) Uani 1 1 d . . . . .
H13 H 0.627532 0.938140 0.295009 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4220(3) 0.84676(18) 0.38379(16) 0.0330(4) Uani 1 1 d . . . . .
C15 C 0.3882(2) 0.77564(17) 0.49100(16) 0.0296(4) Uani 1 1 d . . . . .
H15 H 0.267694 0.749234 0.505219 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2703(3) 0.8800(2) 0.29181(19) 0.0418(5) Uani 1 1 d . . . . .
H16A H 0.213190 0.802621 0.226537 0.063 Uiso 1 1 calc R U . . .
H16B H 0.319808 0.966555 0.251995 0.063 Uiso 1 1 calc R U . . .
H16C H 0.178932 0.892428 0.336962 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7705(3) 0.5037(2) 0.7585(2) 0.0488(5) Uani 1 1 d . . . . .
H17A H 0.640401 0.471638 0.718369 0.073 Uiso 1 1 calc R U . . .
H17B H 0.789245 0.468806 0.843188 0.073 Uiso 1 1 calc R U . . .
H17C H 0.839356 0.467960 0.707043 0.073 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
S1 O1 1.4331(14) . ?
S1 O2 1.4320(15) . ?
S1 N1 1.6205(17) . ?
S1 C11 1.7797(19) . ?
F1 C9 1.342(2) . ?
F2 C9 1.339(2) . ?
F3 C9 1.341(2) . ?
N1 C1 1.441(2) . ?
N1 C17 1.481(2) . ?
C1 C2 1.390(3) . ?
C1 C6 1.390(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 C7 1.493(2) . ?
C7 C8 1.335(2) . ?
C7 C10 1.494(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.491(3) . ?
C10 C11 1.403(2) . ?
C10 C15 1.402(3) . ?
C11 C12 1.397(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(3) . ?
C14 C15 1.394(2) . ?
C14 C16 1.504(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
O1 S1 N1 107.70(8) . . ?
O1 S1 C11 106.34(9) . . ?
O2 S1 O1 118.65(9) . . ?
O2 S1 N1 107.34(9) . . ?
O2 S1 C11 107.83(9) . . ?
N1 S1 C11 108.69(8) . . ?
C1 N1 S1 115.45(12) . . ?
C1 N1 C17 118.13(16) . . ?
C17 N1 S1 120.59(14) . . ?
C2 C1 N1 120.14(17) . . ?
C6 C1 N1 118.60(15) . . ?
C6 C1 C2 121.27(18) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.84(18) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.98(19) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(2) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.97(17) . . ?
C1 C6 C7 119.58(15) . . ?
C5 C6 C7 121.39(17) . . ?
C6 C7 C10 116.96(14) . . ?
C8 C7 C6 123.34(16) . . ?
C8 C7 C10 119.59(16) . . ?
C7 C8 H8 117.9 . . ?
C7 C8 C9 124.20(17) . . ?
C9 C8 H8 117.9 . . ?
F1 C9 C8 113.40(16) . . ?
F2 C9 F1 107.24(16) . . ?
F2 C9 F3 105.85(16) . . ?
F2 C9 C8 110.46(17) . . ?
F3 C9 F1 105.44(17) . . ?
F3 C9 C8 113.92(16) . . ?
C11 C10 C7 124.47(16) . . ?
C15 C10 C7 117.64(15) . . ?
C15 C10 C11 117.83(16) . . ?
C10 C11 S1 126.06(14) . . ?
C12 C11 S1 113.95(14) . . ?
C12 C11 C10 119.98(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.62(18) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.09(17) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 117.82(18) . . ?
C13 C14 C16 121.49(17) . . ?
C15 C14 C16 120.69(17) . . ?
C10 C15 H15 118.7 . . ?
C14 C15 C10 122.63(17) . . ?
C14 C15 H15 118.7 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
S1 N1 C1 C2 -100.21(17) . . . . ?
S1 N1 C1 C6 79.35(17) . . . . ?
S1 C11 C12 C13 179.23(15) . . . . ?
O1 S1 N1 C1 52.61(15) . . . . ?
O1 S1 N1 C17 -154.79(15) . . . . ?
O1 S1 C11 C10 -115.42(16) . . . . ?
O1 S1 C11 C12 65.06(15) . . . . ?
O2 S1 N1 C1 -178.57(12) . . . . ?
O2 S1 N1 C17 -25.98(17) . . . . ?
O2 S1 C11 C10 116.33(16) . . . . ?
O2 S1 C11 C12 -63.19(16) . . . . ?
N1 S1 C11 C10 0.27(18) . . . . ?
N1 S1 C11 C12 -179.25(13) . . . . ?
N1 C1 C2 C3 179.04(16) . . . . ?
N1 C1 C6 C5 -179.29(15) . . . . ?
N1 C1 C6 C7 -2.1(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C6 C7 C8 114.6(2) . . . . ?
C1 C6 C7 C10 -69.3(2) . . . . ?
C2 C1 C6 C5 0.3(2) . . . . ?
C2 C1 C6 C7 177.46(16) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C7 -177.08(16) . . . . ?
C5 C6 C7 C8 -68.3(2) . . . . ?
C5 C6 C7 C10 107.79(19) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C6 C7 C8 C9 -4.6(3) . . . . ?
C6 C7 C10 C11 49.9(2) . . . . ?
C6 C7 C10 C15 -127.24(17) . . . . ?
C7 C8 C9 F1 -47.8(3) . . . . ?
C7 C8 C9 F2 -168.25(18) . . . . ?
C7 C8 C9 F3 72.8(2) . . . . ?
C7 C10 C11 S1 4.5(2) . . . . ?
C7 C10 C11 C12 -175.97(16) . . . . ?
C7 C10 C15 C14 176.93(15) . . . . ?
C8 C7 C10 C11 -133.90(19) . . . . ?
C8 C7 C10 C15 49.0(2) . . . . ?
C10 C7 C8 C9 179.46(17) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 S1 N1 C1 -62.19(14) . . . . ?
C11 S1 N1 C17 90.40(16) . . . . ?
C11 C10 C15 C14 -0.4(2) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C12 C13 C14 C15 2.0(3) . . . . ?
C12 C13 C14 C16 -178.62(18) . . . . ?
C13 C14 C15 C10 -1.2(3) . . . . ?
C15 C10 C11 S1 -178.34(13) . . . . ?
C15 C10 C11 C12 1.2(2) . . . . ?
C16 C14 C15 C10 179.48(16) . . . . ?
C17 N1 C1 C2 106.5(2) . . . . ?
C17 N1 C1 C6 -73.9(2) . . . . ?

_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 1.476
_oxdiff_exptl_absorpt_empirical_full_min 0.819
