# 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_exp_5389
_database_code_depnum_ccdc_archive 'CCDC 2402947'
loop_
_audit_author_name
_audit_author_address
'Yu Zhao'
;Nantong University
China
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H14 O3 S2'
_chemical_formula_sum            'C15 H14 O3 S2'
_chemical_formula_weight         306.38
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   6.1960(3)
_cell_length_b                   10.6217(6)
_cell_length_c                   11.3470(6)
_cell_angle_alpha                82.619(4)
_cell_angle_beta                 74.785(5)
_cell_angle_gamma                73.760(5)
_cell_volume                     690.62(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3667
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.4280
_cell_measurement_theta_min      4.0030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4814
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.163
_diffrn_reflns_theta_min         4.045
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  82.00   1.00    1.00    --   40.73 -99.00 120.00   80
  2  ω     43.00 117.00   1.00    1.00    --  107.58-125.00   0.00   74
  3  ω     45.00 135.00   1.00    1.00    --  107.58 -61.00  30.00   90
  4  ω    112.00 153.00   1.00    1.00    --  107.58  45.00 120.00   41
  5  ω     32.00 135.00   1.00    1.00    --  107.58 -30.00 150.00  103
  6  ω    -18.00  30.00   1.00    1.00    --  -40.73  57.00-180.00   48
  7  ω    141.00 178.00   1.00    1.00    --  107.58  45.00-180.00   37
  8  ω    100.00 128.00   1.00    1.00    --  107.58 125.00-180.00   28
  9  ω     92.00 131.00   1.00    1.00    --  107.58  45.00-180.00   39
 10  ω    -84.00 -16.00   1.00    1.00    --  -40.73 -38.00-120.00   68
 11  ω   -114.00 -86.00   1.00    1.00    --  -40.73 -38.00-120.00   28
 12  ω   -106.00 -15.00   1.00    1.00    --  -40.98 -57.00   0.00   91
 13  ω    -28.00  -2.00   1.00    1.00    --  -40.98 125.00  60.00   26
 14  ω    -28.00  -2.00   1.00    1.00    --   40.98 -57.00-150.00   26
 15  ω     13.00  67.00   1.00    1.00    --   40.98 -57.00-150.00   54
 16  ω     87.00 131.00   1.00    1.00    --  107.58  61.00-120.00   44
 17  ω     82.00 115.00   1.00    1.00    --  107.58-125.00-180.00   33
 18  ω    152.00 178.00   1.00    1.00    --  107.58  30.00 120.00   26
 19  ω     43.00  69.00   1.00    1.00    --  107.58 -77.00 -90.00   26
 20  ω     80.00 133.00   1.00    1.00    --  107.58  30.00 120.00   53
 21  ω     87.00 140.00   1.00    1.00    --  107.58 -77.00 -90.00   53
 22  ω     72.00 102.00   1.00    1.00    --  107.58 -94.00  30.00   30
 23  ω     32.00 102.00   1.00    1.00    --  107.58 -94.00-150.00   70
 24  ω     79.00 122.00   1.00    1.00    --  107.58  61.00   0.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1349399000
_diffrn_orient_matrix_UB_12      0.0210215000
_diffrn_orient_matrix_UB_13      -0.1326997000
_diffrn_orient_matrix_UB_21      0.0348816000
_diffrn_orient_matrix_UB_22      0.1281155000
_diffrn_orient_matrix_UB_23      0.0327639000
_diffrn_orient_matrix_UB_31      0.2272973000
_diffrn_orient_matrix_UB_32      -0.0777568000
_diffrn_orient_matrix_UB_33      0.0344108000
_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                2593
_reflns_number_total             2708
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.012(2)
_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   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.071
_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)+(0.1187P)²+0.2066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1612
_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), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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 0.12230(8) 0.12000(5) 0.98316(4) 0.0195(2) Uani 1 1 d . . . . .
S2 S 0.43850(9) 0.28287(5) 1.00232(4) 0.0203(2) Uani 1 1 d . . . . .
O1 O 0.0857(3) 0.17192(16) 0.74276(14) 0.0241(4) Uani 1 1 d . . . . .
O2 O 0.1165(4) 0.5671(2) 0.6521(2) 0.0549(6) Uani 1 1 d . . . . .
O3 O 0.4261(3) 0.51944(15) 0.88151(15) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.3934(4) 0.1926(2) 0.57372(19) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.2673(4) 0.2399(2) 0.4852(2) 0.0225(5) Uani 1 1 d . . . . .
H2 H 0.106405 0.280899 0.508734 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3779(4) 0.2268(2) 0.3621(2) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.293952 0.262473 0.301205 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6099(4) 0.1620(2) 0.3281(2) 0.0280(5) Uani 1 1 d . . . . .
H4 H 0.683559 0.150616 0.244105 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7353(4) 0.1134(2) 0.4164(2) 0.0295(5) Uani 1 1 d . . . . .
H5 H 0.894264 0.068184 0.392792 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6286(4) 0.1310(2) 0.5392(2) 0.0236(5) Uani 1 1 d . . . . .
H6 H 0.715718 0.101023 0.599494 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2714(4) 0.2030(2) 0.70609(19) 0.0180(4) Uani 1 1 d . . . . .
C8 C 0.3724(3) 0.24725(19) 0.79072(18) 0.0169(4) Uani 1 1 d . . . . .
C9 C 0.3111(3) 0.21686(19) 0.91305(18) 0.0166(4) Uani 1 1 d . . . . .
C10 C 0.5508(4) 0.3275(2) 0.75493(18) 0.0178(4) Uani 1 1 d . . . . .
H10 H 0.706762 0.267849 0.722695 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5534(4) 0.3868(2) 0.8718(2) 0.0210(5) Uani 1 1 d . . . . .
H11 H 0.717644 0.380970 0.871176 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4997(4) 0.4408(2) 0.6588(2) 0.0235(5) Uani 1 1 d . . . . .
H12A H 0.615576 0.492716 0.643174 0.028 Uiso 1 1 calc R U . . .
H12B H 0.506107 0.405749 0.580874 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2623(5) 0.5252(2) 0.7089(2) 0.0299(5) Uani 1 1 d . . . . .
C14 C 0.2166(4) 0.5498(2) 0.8429(2) 0.0290(5) Uani 1 1 d . . . . .
H14A H 0.134640 0.643191 0.856014 0.035 Uiso 1 1 calc R U . . .
H14B H 0.115690 0.495219 0.892694 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1983(4) 0.0705(2) 1.12872(19) 0.0234(5) Uani 1 1 d . . . . .
H15A H 0.366181 0.034252 1.114951 0.035 Uiso 1 1 calc R U . . .
H15B H 0.119679 0.003599 1.171620 0.035 Uiso 1 1 calc R U . . .
H15C H 0.150360 0.146968 1.178444 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
S1 C9 1.742(2) . ?
S1 C15 1.809(2) . ?
S2 C9 1.747(2) . ?
S2 C11 1.840(2) . ?
O1 C7 1.237(3) . ?
O2 C13 1.199(3) . ?
O3 C11 1.412(3) . ?
O3 C14 1.417(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.392(3) . ?
C1 C7 1.497(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.460(3) . ?
C8 C9 1.361(3) . ?
C8 C10 1.522(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.545(3) . ?
C10 C12 1.539(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.498(3) . ?
C13 C14 1.515(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C9 S1 C15 102.07(10) . . ?
C9 S2 C11 92.00(10) . . ?
C11 O3 C14 114.42(17) . . ?
C2 C1 C6 120.1(2) . . ?
C2 C1 C7 119.32(19) . . ?
C6 C1 C7 120.52(19) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
O1 C7 C1 119.04(19) . . ?
O1 C7 C8 120.67(19) . . ?
C8 C7 C1 120.29(18) . . ?
C7 C8 C10 125.49(18) . . ?
C9 C8 C7 120.68(19) . . ?
C9 C8 C10 113.82(18) . . ?
S1 C9 S2 119.61(12) . . ?
C8 C9 S1 125.40(17) . . ?
C8 C9 S2 114.99(16) . . ?
C8 C10 H10 109.0 . . ?
C8 C10 C11 107.58(16) . . ?
C8 C10 C12 113.94(18) . . ?
C11 C10 H10 109.0 . . ?
C12 C10 H10 109.0 . . ?
C12 C10 C11 108.16(17) . . ?
S2 C11 H11 108.5 . . ?
O3 C11 S2 111.28(15) . . ?
O3 C11 C10 113.30(17) . . ?
O3 C11 H11 108.5 . . ?
C10 C11 S2 106.70(14) . . ?
C10 C11 H11 108.5 . . ?
C10 C12 H12A 110.3 . . ?
C10 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 C10 107.30(17) . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
O2 C13 C12 124.7(2) . . ?
O2 C13 C14 121.8(2) . . ?
C12 C13 C14 113.4(2) . . ?
O3 C14 C13 111.1(2) . . ?
O3 C14 H14A 109.4 . . ?
O3 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O1 C7 C8 C9 21.2(3) . . . . ?
O1 C7 C8 C10 -159.4(2) . . . . ?
O2 C13 C14 O3 -165.7(3) . . . . ?
C1 C2 C3 C4 2.8(3) . . . . ?
C1 C7 C8 C9 -157.88(19) . . . . ?
C1 C7 C8 C10 21.5(3) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C2 C1 C7 O1 45.4(3) . . . . ?
C2 C1 C7 C8 -135.5(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 2.6(4) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C6 C1 C7 O1 -131.7(2) . . . . ?
C6 C1 C7 C8 47.4(3) . . . . ?
C7 C1 C2 C3 -177.93(19) . . . . ?
C7 C1 C6 C5 175.2(2) . . . . ?
C7 C8 C9 S1 2.7(3) . . . . ?
C7 C8 C9 S2 -177.50(14) . . . . ?
C7 C8 C10 C11 163.27(18) . . . . ?
C7 C8 C10 C12 43.4(3) . . . . ?
C8 C10 C11 S2 22.7(2) . . . . ?
C8 C10 C11 O3 -100.1(2) . . . . ?
C8 C10 C12 C13 56.3(2) . . . . ?
C9 S2 C11 O3 105.34(15) . . . . ?
C9 S2 C11 C10 -18.71(15) . . . . ?
C9 C8 C10 C11 -17.3(2) . . . . ?
C9 C8 C10 C12 -137.20(19) . . . . ?
C10 C8 C9 S1 -176.77(14) . . . . ?
C10 C8 C9 S2 3.0(2) . . . . ?
C10 C12 C13 O2 -134.7(3) . . . . ?
C10 C12 C13 C14 43.0(3) . . . . ?
C11 S2 C9 S1 -170.44(13) . . . . ?
C11 S2 C9 C8 9.73(17) . . . . ?
C11 O3 C14 C13 -61.6(2) . . . . ?
C11 C10 C12 C13 -63.3(2) . . . . ?
C12 C10 C11 S2 146.22(15) . . . . ?
C12 C10 C11 O3 23.4(2) . . . . ?
C12 C13 C14 O3 16.6(3) . . . . ?
C14 O3 C11 S2 -81.0(2) . . . . ?
C14 O3 C11 C10 39.3(2) . . . . ?
C15 S1 C9 S2 -19.86(15) . . . . ?
C15 S1 C9 C8 159.94(18) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.147
_oxdiff_exptl_absorpt_empirical_full_min 0.476
