# 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_zxy_100k_b_auto
_database_code_depnum_ccdc_archive 'CCDC 2480861'
loop_
_audit_author_name
_audit_author_address
'Xiangyu Zhan'
;Tianjin University
China
;
_audit_update_record             
;
2025-08-16 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_audit_creation_date             2025-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H13 I N O2, C F3 O3 S'
_chemical_formula_sum            'C15 H13 F3 I N O5 S'
_chemical_formula_weight         503.22
_chemical_absolute_configuration ad
_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 0.0033 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'
I I -0.4742 1.8119 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   30.5483(10)
_cell_length_b                   19.5935(6)
_cell_length_c                   11.6668(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6983.1(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    11442
_cell_measurement_temperature    110.4(8)
_cell_measurement_theta_max      30.7230
_cell_measurement_theta_min      2.1310
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
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    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12909
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.704
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.4(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  -2.00   0.50    9.34    --   -6.68 -53.00 -48.00  150
  2  ω    -22.00  34.00   0.50    9.34    --    5.04 -99.00 -30.00  112
  3  ω    -22.00  25.00   0.50    9.34    --   -6.68 -99.00-180.00   94
  4  ω    -23.00  24.00   0.50    9.34    --   -6.68 -99.00  30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0123090000
_diffrn_orient_matrix_UB_12      -0.0211375000
_diffrn_orient_matrix_UB_13      0.0373741000
_diffrn_orient_matrix_UB_21      0.0137963000
_diffrn_orient_matrix_UB_22      -0.0094631000
_diffrn_orient_matrix_UB_23      -0.0462538000
_diffrn_orient_matrix_UB_31      0.0140381000
_diffrn_orient_matrix_UB_32      0.0278216000
_diffrn_orient_matrix_UB_33      0.0126822000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.662
_reflns_number_gt                3815
_reflns_number_total             4128
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 1561 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+17.5349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H11-O11
 0.9 with sigma of 0.02
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C32(H32), C36(H36), C4(H4), C8(H8), C12(H12), C18(H18), C5(H5), C9(H9)
3.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_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
I27 I 0.52111(2) 0.37558(2) 0.69822(3) 0.01902(6) Uani 1 1 d . . . . .
S26 S 0.55060(3) 0.17301(4) 0.48254(8) 0.02343(19) Uani 1 1 d . . . . .
O11 O 0.48835(10) 0.29269(14) 0.6604(2) 0.0283(6) Uani 1 1 d D . . . .
O28 O 0.55792(8) 0.47625(12) 0.6979(2) 0.0233(5) Uani 1 1 d . . . . .
F43 F 0.55390(10) 0.04229(12) 0.4377(2) 0.0476(7) Uani 1 1 d . . . . .
O25 O 0.58611(11) 0.18602(15) 0.4064(3) 0.0380(7) Uani 1 1 d . . . . .
O29 O 0.50799(10) 0.17301(16) 0.4307(3) 0.0362(7) Uani 1 1 d . . . . .
O42 O 0.55243(11) 0.20933(14) 0.5906(2) 0.0342(7) Uani 1 1 d . . . . .
N13 N 0.59671(10) 0.55090(15) 0.5962(3) 0.0211(6) Uani 1 1 d . . . . .
F3 F 0.53102(18) 0.06678(15) 0.6048(3) 0.1007(18) Uani 1 1 d . . . . .
C7 C 0.64856(11) 0.54679(17) 0.4359(3) 0.0207(7) Uani 1 1 d . . . . .
H7 H 0.660357 0.505443 0.465130 0.025 Uiso 1 1 calc R U . . .
F30 F 0.59863(16) 0.07551(19) 0.5655(4) 0.0925(16) Uani 1 1 d . . . . .
C32 C 0.55576(12) 0.47867(17) 0.3829(3) 0.0200(7) Uani 1 1 d . . . . .
H32 H 0.569375 0.520469 0.362141 0.024 Uiso 1 1 calc R U . . .
C34 C 0.53066(12) 0.39974(18) 0.5246(3) 0.0174(7) Uani 1 1 d . . . . .
C36 C 0.61473(15) 0.6694(2) 0.3530(4) 0.0338(9) Uani 1 1 d . . . . .
H36 H 0.603486 0.711295 0.324611 0.041 Uiso 1 1 calc R U . . .
C4 C 0.53915(12) 0.43646(19) 0.2986(3) 0.0214(7) Uani 1 1 d . . . . .
H4 H 0.541555 0.449548 0.220433 0.026 Uiso 1 1 calc R U . . .
C8 C 0.59845(12) 0.64211(18) 0.4542(4) 0.0275(8) Uani 1 1 d . . . . .
H8 H 0.576464 0.665440 0.496430 0.033 Uiso 1 1 calc R U . . .
C1 C 0.55270(12) 0.46040(17) 0.4990(3) 0.0175(7) Uani 1 1 d . . . . .
C12 C 0.51415(11) 0.35619(18) 0.4405(3) 0.0202(7) Uani 1 1 d . . . . .
H12 H 0.499987 0.314717 0.460642 0.024 Uiso 1 1 calc R U . . .
C16 C 0.61495(11) 0.57987(18) 0.4928(3) 0.0201(7) Uani 1 1 d . . . . .
C18 C 0.66474(13) 0.5750(2) 0.3354(4) 0.0270(8) Uani 1 1 d . . . . .
H18 H 0.687773 0.552934 0.295194 0.032 Uiso 1 1 calc R U . . .
C35 C 0.61152(13) 0.5815(2) 0.7052(4) 0.0290(8) Uani 1 1 d . . . . .
H35A H 0.625794 0.546470 0.752154 0.043 Uiso 1 1 calc R U . . .
H35B H 0.586257 0.599956 0.746655 0.043 Uiso 1 1 calc R U . . .
H35C H 0.632346 0.618312 0.689193 0.043 Uiso 1 1 calc R U . . .
C39 C 0.57008(11) 0.49766(17) 0.6010(3) 0.0185(7) Uani 1 1 d . . . . .
C5 C 0.51901(12) 0.37521(17) 0.3266(3) 0.0203(7) Uani 1 1 d . . . . .
H5 H 0.508505 0.346148 0.267489 0.024 Uiso 1 1 calc R U . . .
C9 C 0.64735(15) 0.6355(2) 0.2935(4) 0.0337(10) Uani 1 1 d . . . . .
H9 H 0.657907 0.653799 0.223298 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5584(2) 0.0846(2) 0.5255(4) 0.0423(12) Uani 1 1 d . . . . .
H11 H 0.5076(14) 0.263(2) 0.636(4) 0.045(15) Uiso 1 1 d 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
I27 O11 1.958(3) . ?
I27 O28 2.270(2) . ?
I27 C34 2.101(4) . ?
S26 O25 1.425(3) . ?
S26 O29 1.435(3) . ?
S26 O42 1.449(3) . ?
S26 C21 1.819(4) . ?
O11 H11 0.87(3) . ?
O28 C39 1.263(5) . ?
F43 C21 1.325(5) . ?
N13 C16 1.445(5) . ?
N13 C35 1.477(5) . ?
N13 C39 1.324(5) . ?
F3 C21 1.295(6) . ?
C7 H7 0.9500 . ?
C7 C16 1.384(5) . ?
C7 C18 1.388(6) . ?
F30 C21 1.328(7) . ?
C32 H32 0.9500 . ?
C32 C4 1.382(5) . ?
C32 C1 1.404(5) . ?
C34 C1 1.398(5) . ?
C34 C12 1.394(5) . ?
C36 H36 0.9500 . ?
C36 C8 1.388(7) . ?
C36 C9 1.384(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(5) . ?
C8 H8 0.9500 . ?
C8 C16 1.394(5) . ?
C1 C39 1.493(5) . ?
C12 H12 0.9500 . ?
C12 C5 1.389(6) . ?
C18 H18 0.9500 . ?
C18 C9 1.387(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C5 H5 0.9500 . ?
C9 H9 0.9500 . ?

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
O11 I27 O28 166.76(11) . . ?
O11 I27 C34 92.33(13) . . ?
C34 I27 O28 74.58(12) . . ?
O25 S26 O29 115.3(2) . . ?
O25 S26 O42 115.15(19) . . ?
O25 S26 C21 104.0(2) . . ?
O29 S26 O42 113.68(19) . . ?
O29 S26 C21 103.6(2) . . ?
O42 S26 C21 102.89(19) . . ?
I27 O11 H11 106(4) . . ?
C39 O28 I27 115.8(2) . . ?
C16 N13 C35 116.2(3) . . ?
C39 N13 C16 125.5(3) . . ?
C39 N13 C35 118.2(3) . . ?
C16 C7 H7 120.6 . . ?
C16 C7 C18 118.9(3) . . ?
C18 C7 H7 120.6 . . ?
C4 C32 H32 119.7 . . ?
C4 C32 C1 120.7(3) . . ?
C1 C32 H32 119.7 . . ?
C1 C34 I27 117.7(3) . . ?
C12 C34 I27 119.3(3) . . ?
C12 C34 C1 123.0(3) . . ?
C8 C36 H36 120.0 . . ?
C9 C36 H36 120.0 . . ?
C9 C36 C8 120.0(4) . . ?
C32 C4 H4 119.6 . . ?
C32 C4 C5 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C36 C8 H8 120.6 . . ?
C36 C8 C16 118.8(4) . . ?
C16 C8 H8 120.6 . . ?
C32 C1 C39 128.3(3) . . ?
C34 C1 C32 117.0(3) . . ?
C34 C1 C39 114.6(3) . . ?
C34 C12 H12 121.0 . . ?
C5 C12 C34 118.0(3) . . ?
C5 C12 H12 121.0 . . ?
C7 C16 N13 120.2(3) . . ?
C7 C16 C8 121.5(4) . . ?
C8 C16 N13 118.3(3) . . ?
C7 C18 H18 119.9 . . ?
C9 C18 C7 120.1(4) . . ?
C9 C18 H18 119.9 . . ?
N13 C35 H35A 109.5 . . ?
N13 C35 H35B 109.5 . . ?
N13 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O28 C39 N13 118.7(3) . . ?
O28 C39 C1 116.5(3) . . ?
N13 C39 C1 124.8(3) . . ?
C4 C5 C12 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C12 C5 H5 119.8 . . ?
C36 C9 C18 120.5(4) . . ?
C36 C9 H9 119.7 . . ?
C18 C9 H9 119.7 . . ?
F43 C21 S26 111.7(3) . . ?
F43 C21 F30 106.5(4) . . ?
F3 C21 S26 111.7(3) . . ?
F3 C21 F43 108.5(4) . . ?
F3 C21 F30 108.0(5) . . ?
F30 C21 S26 110.2(4) . . ?

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
I27 O28 C39 N13 -170.9(2) . . . . ?
I27 O28 C39 C1 9.5(4) . . . . ?
I27 C34 C1 C32 -175.0(3) . . . . ?
I27 C34 C1 C39 5.0(4) . . . . ?
I27 C34 C12 C5 176.8(3) . . . . ?
O25 S26 C21 F43 -65.0(4) . . . . ?
O25 S26 C21 F3 173.3(4) . . . . ?
O25 S26 C21 F30 53.2(4) . . . . ?
O29 S26 C21 F43 55.9(4) . . . . ?
O29 S26 C21 F3 -65.8(5) . . . . ?
O29 S26 C21 F30 174.1(3) . . . . ?
O42 S26 C21 F43 174.6(4) . . . . ?
O42 S26 C21 F3 52.8(5) . . . . ?
O42 S26 C21 F30 -67.3(4) . . . . ?
C7 C18 C9 C36 2.0(6) . . . . ?
C32 C4 C5 C12 1.8(6) . . . . ?
C32 C1 C39 O28 170.2(4) . . . . ?
C32 C1 C39 N13 -9.4(6) . . . . ?
C34 C1 C39 O28 -9.7(5) . . . . ?
C34 C1 C39 N13 170.7(3) . . . . ?
C34 C12 C5 C4 -1.0(5) . . . . ?
C36 C8 C16 N13 -178.0(3) . . . . ?
C36 C8 C16 C7 3.4(6) . . . . ?
C4 C32 C1 C34 -2.7(5) . . . . ?
C4 C32 C1 C39 177.4(3) . . . . ?
C8 C36 C9 C18 -1.5(6) . . . . ?
C1 C32 C4 C5 0.1(6) . . . . ?
C1 C34 C12 C5 -1.7(5) . . . . ?
C12 C34 C1 C32 3.5(5) . . . . ?
C12 C34 C1 C39 -176.6(3) . . . . ?
C16 N13 C39 O28 177.4(3) . . . . ?
C16 N13 C39 C1 -3.0(5) . . . . ?
C16 C7 C18 C9 0.1(5) . . . . ?
C18 C7 C16 N13 178.5(3) . . . . ?
C18 C7 C16 C8 -2.8(5) . . . . ?
C35 N13 C16 C7 101.5(4) . . . . ?
C35 N13 C16 C8 -77.2(4) . . . . ?
C35 N13 C39 O28 1.3(5) . . . . ?
C35 N13 C39 C1 -179.1(3) . . . . ?
C39 N13 C16 C7 -74.7(5) . . . . ?
C39 N13 C16 C8 106.6(4) . . . . ?
C9 C36 C8 C16 -1.2(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 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.864
