# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 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_guoshengqiang_0517_autored
_database_code_depnum_ccdc_archive 'CCDC 2127126'
loop_
_audit_author_name
_audit_author_address
guo
;lanzhou university
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2021-05-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 Br N O3 S'
_chemical_formula_sum            'C17 H18 Br N O3 S'
_chemical_formula_weight         396.29
_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'
Br Br -0.2901 2.4595 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1683(5)
_cell_length_b                   9.4026(4)
_cell_length_c                   16.7625(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.079(5)
_cell_angle_gamma                90
_cell_volume                     1753.34(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4131
_cell_measurement_temperature    303.84(10)
_cell_measurement_theta_max      26.9630
_cell_measurement_theta_min      2.2610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15290
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.983
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.84(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  15.00   1.00    1.56    --   -6.59  63.00 112.00   39
  2  ω     21.00  65.00   1.00    1.56    --   -6.59  63.00 112.00   44
  3  ω    -75.00 -16.00   1.00    1.56    --   -6.59 -63.00 -24.00   59
  4  ω    -17.00  27.00   1.00    1.56    --   -6.59 -99.00   0.00   44
  5  ω     -7.00  19.00   1.00    1.56    --   -6.59 -99.00-150.00   26
  6  ω    -18.00  27.00   1.00    1.56    --   -6.59 -99.00-180.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0274928000
_diffrn_orient_matrix_UB_12      -0.0602255000
_diffrn_orient_matrix_UB_13      -0.0194389000
_diffrn_orient_matrix_UB_21      0.0223733000
_diffrn_orient_matrix_UB_22      -0.0435777000
_diffrn_orient_matrix_UB_23      0.0324895000
_diffrn_orient_matrix_UB_31      -0.0530155000
_diffrn_orient_matrix_UB_32      0.0128244000
_diffrn_orient_matrix_UB_33      0.0192520000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3001
_reflns_number_total             4500
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.025
_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)+(0.0475P)²+1.1822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C15(H15), C16(H16),
 C17(H17)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_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
Br1 Br 1.11213(4) 0.65584(6) 0.59176(4) 0.1164(3) Uani 1 1 d . . . . .
S1 S 0.61971(6) 0.67783(8) 0.51922(4) 0.04310(19) Uani 1 1 d . . . . .
O1 O 0.78355(18) 0.48308(18) 0.73638(14) 0.0589(6) Uani 1 1 d . . . . .
O2 O 0.56067(19) 0.7504(3) 0.45104(11) 0.0690(7) Uani 1 1 d . . . . .
O3 O 0.64757(18) 0.5294(2) 0.51236(12) 0.0599(6) Uani 1 1 d . . . . .
N1 N 0.68384(17) 0.68801(18) 0.71425(11) 0.0310(4) Uani 1 1 d . . . . .
H1 H 0.687127 0.779209 0.717696 0.037 Uiso 1 1 calc R U . . .
C1 C 0.4738(2) 0.6185(2) 0.73375(13) 0.0316(5) Uani 1 1 d . . . . .
C2 C 0.4645(3) 0.7192(3) 0.79386(15) 0.0424(6) Uani 1 1 d . . . . .
H2 H 0.523991 0.787771 0.803567 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3665(3) 0.7173(3) 0.83920(16) 0.0519(7) Uani 1 1 d . . . . .
H3 H 0.360936 0.784991 0.879174 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2780(3) 0.6175(3) 0.82602(17) 0.0546(8) Uani 1 1 d . . . . .
H4 H 0.211928 0.618227 0.856133 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2875(3) 0.5160(3) 0.76773(17) 0.0530(7) Uani 1 1 d . . . . .
H5 H 0.228335 0.446708 0.759150 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3848(2) 0.5165(3) 0.72176(15) 0.0421(6) Uani 1 1 d . . . . .
H6 H 0.390251 0.447587 0.682463 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5744(2) 0.6232(2) 0.67813(13) 0.0292(5) Uani 1 1 d . . . . .
H7 H 0.593400 0.524806 0.664638 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5247(2) 0.6981(3) 0.59955(13) 0.0338(5) Uani 1 1 d . . . . .
H8 H 0.450648 0.646822 0.581952 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7797(2) 0.6128(3) 0.74235(14) 0.0368(5) Uani 1 1 d . . . . .
C10 C 0.8843(3) 0.6964(3) 0.78034(19) 0.0553(8) Uani 1 1 d . . . . .
H10A H 0.884777 0.789341 0.756718 0.083 Uiso 1 1 calc R U . . .
H10B H 0.957858 0.648080 0.771781 0.083 Uiso 1 1 calc R U . . .
H10C H 0.877284 0.705001 0.836797 0.083 Uiso 1 1 calc R U . . .
C11 C 0.4861(3) 0.8512(3) 0.61012(17) 0.0488(7) Uani 1 1 d . . . . .
H11A H 0.550283 0.903069 0.638811 0.073 Uiso 1 1 calc R U . . .
H11B H 0.416393 0.853487 0.639722 0.073 Uiso 1 1 calc R U . . .
H11C H 0.467287 0.893888 0.558509 0.073 Uiso 1 1 calc R U . . .
C12 C 0.7571(2) 0.7676(3) 0.54525(14) 0.0400(6) Uani 1 1 d . . . . .
C13 C 0.8600(2) 0.6882(3) 0.55928(16) 0.0472(6) Uani 1 1 d . . . . .
H13 H 0.857459 0.589433 0.557209 0.057 Uiso 1 1 calc R U . . .
C14 C 0.9674(3) 0.7592(4) 0.57654(18) 0.0548(7) Uani 1 1 d . . . . .
C15 C 0.9717(3) 0.9053(4) 0.58313(18) 0.0585(8) Uani 1 1 d . . . . .
H15 H 1.044197 0.951190 0.597265 0.070 Uiso 1 1 calc R U . . .
C16 C 0.8674(3) 0.9821(3) 0.56854(18) 0.0589(8) Uani 1 1 d . . . . .
H16 H 0.869708 1.080764 0.572346 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7594(3) 0.9148(3) 0.54836(17) 0.0503(7) Uani 1 1 d . . . . .
H17 H 0.689367 0.967163 0.537014 0.060 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
Br1 C14 1.884(3) . ?
S1 O2 1.440(2) . ?
S1 O3 1.437(2) . ?
S1 C8 1.797(2) . ?
S1 C12 1.771(2) . ?
O1 C9 1.225(3) . ?
N1 H1 0.8600 . ?
N1 C7 1.450(3) . ?
N1 C9 1.333(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.383(3) . ?
C1 C7 1.523(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.552(3) . ?
C8 H8 0.9800 . ?
C8 C11 1.518(4) . ?
C9 C10 1.502(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.373(4) . ?
C12 C17 1.385(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(4) . ?
C14 C15 1.378(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(4) . ?
C17 H17 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
O2 S1 C8 106.58(13) . . ?
O2 S1 C12 107.20(13) . . ?
O3 S1 O2 118.95(14) . . ?
O3 S1 C8 108.02(12) . . ?
O3 S1 C12 107.07(13) . . ?
C12 S1 C8 108.71(11) . . ?
C7 N1 H1 118.5 . . ?
C9 N1 H1 118.5 . . ?
C9 N1 C7 123.06(18) . . ?
C2 C1 C7 122.0(2) . . ?
C6 C1 C2 118.5(2) . . ?
C6 C1 C7 119.4(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N1 C7 C1 113.40(18) . . ?
N1 C7 H7 107.5 . . ?
N1 C7 C8 112.84(17) . . ?
C1 C7 H7 107.5 . . ?
C1 C7 C8 107.78(18) . . ?
C8 C7 H7 107.5 . . ?
S1 C8 H8 105.1 . . ?
C7 C8 S1 113.43(16) . . ?
C7 C8 H8 105.1 . . ?
C11 C8 S1 112.37(17) . . ?
C11 C8 C7 114.5(2) . . ?
C11 C8 H8 105.1 . . ?
O1 C9 N1 122.2(2) . . ?
O1 C9 C10 121.5(2) . . ?
N1 C9 C10 116.3(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 S1 118.5(2) . . ?
C13 C12 C17 121.6(2) . . ?
C17 C12 S1 119.9(2) . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.2(3) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 Br1 119.9(2) . . ?
C15 C14 Br1 118.7(2) . . ?
C15 C14 C13 121.5(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 120.6 . . ?
C16 C17 C12 118.8(3) . . ?
C16 C17 H17 120.6 . . ?

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
Br1 C14 C15 C16 177.0(2) . . . . ?
S1 C12 C13 C14 177.6(2) . . . . ?
S1 C12 C17 C16 -179.8(2) . . . . ?
O2 S1 C8 C7 179.01(17) . . . . ?
O2 S1 C8 C11 -49.1(2) . . . . ?
O2 S1 C12 C13 -132.8(2) . . . . ?
O2 S1 C12 C17 45.0(2) . . . . ?
O3 S1 C8 C7 50.11(19) . . . . ?
O3 S1 C8 C11 -177.99(19) . . . . ?
O3 S1 C12 C13 -4.1(2) . . . . ?
O3 S1 C12 C17 173.7(2) . . . . ?
N1 C7 C8 S1 67.1(2) . . . . ?
N1 C7 C8 C11 -63.7(3) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C7 C8 S1 -166.91(15) . . . . ?
C1 C7 C8 C11 62.3(3) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C1 C7 N1 28.6(3) . . . . ?
C2 C1 C7 C8 -97.1(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C6 C1 C7 N1 -155.2(2) . . . . ?
C6 C1 C7 C8 79.1(3) . . . . ?
C7 N1 C9 O1 3.2(4) . . . . ?
C7 N1 C9 C10 -178.1(2) . . . . ?
C7 C1 C2 C3 175.1(2) . . . . ?
C7 C1 C6 C5 -175.3(2) . . . . ?
C8 S1 C12 C13 112.4(2) . . . . ?
C8 S1 C12 C17 -69.8(2) . . . . ?
C9 N1 C7 C1 102.3(3) . . . . ?
C9 N1 C7 C8 -134.8(2) . . . . ?
C12 S1 C8 C7 -65.74(19) . . . . ?
C12 S1 C8 C11 66.2(2) . . . . ?
C12 C13 C14 Br1 -177.30(19) . . . . ?
C12 C13 C14 C15 2.8(4) . . . . ?
C13 C12 C17 C16 -2.1(4) . . . . ?
C13 C14 C15 C16 -3.0(5) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C12 1.9(4) . . . . ?
C17 C12 C13 C14 -0.2(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 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.864
