# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_zhushuxiang-zsx-c1-20210405-rt
_audit_block_doi                 10.5517/ccdc.csd.cc27r9r2
_database_code_depnum_ccdc_archive 'CCDC 2077984'
loop_
_audit_author_name
_audit_author_address
abcd
;wuhan university
China
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_audit_creation_date             2021-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 Cl N4 O2 S'
_chemical_formula_sum            'C17 H15 Cl N4 O2 S'
_chemical_formula_weight         374.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Cl'
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'
Cl Cl 0.3639 0.7018 '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'
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                   7.7386(2)
_cell_length_b                   11.0939(2)
_cell_length_c                   11.2012(3)
_cell_angle_alpha                102.235(2)
_cell_angle_beta                 107.273(2)
_cell_angle_gamma                99.656(2)
_cell_volume                     869.57(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12503
_cell_measurement_temperature    297.46(12)
_cell_measurement_theta_max      65.1090
_cell_measurement_theta_min      4.1360
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27579
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        65.646
_diffrn_reflns_theta_max         65.646
_diffrn_reflns_theta_min         4.208
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.46(12)
_diffrn_detector                 'Hybrid Pixel Counting (HPC) detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HyPix-6000HE'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  89.00   0.50    0.50    --    0.00  38.00 -30.00  256
  2  ω    -39.00  89.00   0.50    0.50    --    0.00  38.00 -30.00  256
  3  ω    -34.00  94.00   0.50    0.50    --    5.00  75.00  60.00  256
  4  ω    -29.00  94.00   0.50    0.50    --    5.00  57.00-180.00  246
  5  ω   -145.00 -21.00   0.50    0.50    --  -56.00 -66.00  93.02  248
  6  ω   -149.00 -22.00   0.50    0.50    --  -60.00 -73.00 -61.83  254
  7  ω   -153.00 -25.00   0.50    0.50    --  -64.00 -75.00  18.19  256
  8  ω   -153.00 -26.00   0.50    0.50    --  -64.00 -73.00 -94.20  254
  9  ω   -157.00 -31.00   0.50    0.50    --  -68.00 -72.00-147.00  252
 10  ω   -161.00 -33.00   0.50    0.50    --  -72.00 -74.00  80.13  256
 11  ω   -161.00 -33.00   0.50    0.50    --  -72.00 -74.00 110.00  256
 12  ω   -165.00 -37.00   0.50    0.50    --  -76.00 -75.00 -86.83  256
 13  ω   -165.00 -39.00   0.50    0.50    --  -76.00 -72.00 164.75  252
 14  ω   -165.00 -37.00   0.50    0.50    --  -76.00 -75.00 -86.83  256
 15  ω   -169.00 -42.00   0.50    0.50    --  -80.00 -73.00-117.28  254
 16  ω   -173.00 -48.00   0.50    0.50    --  -84.50 -70.00 -61.45  250
 17  ω   -123.00   4.00   0.50    0.50    --  -84.50  75.00  90.00  254
 18  ω   -173.00 -46.00   0.50    0.50    --  -84.50 -75.00  30.00  254
 19  ω   -123.00   4.00   0.50    0.50    --  -84.50  75.00-150.00  254
 20  ω   -173.00 -46.00   0.50    0.50    --  -84.50 -75.00 120.00  254
 21  ω   -173.00 -46.00   0.50    0.50    --  -84.50 -75.00  90.00  254
 22  ω   -173.00 -46.00   0.50    0.50    --  -84.50 -75.00-150.00  254
 23  ω   -173.00 -51.00   0.50    0.50    --  -84.50 -57.00-150.00  244
 24  ω   -123.00   4.00   0.50    0.50    --  -84.50  75.00 150.00  254
 25  ω   -123.00   4.00   0.50    0.50    --  -84.50  75.00   0.00  254
 26  ω   -173.00 -46.00   0.50    0.50    --  -84.50 -75.00-180.00  254
 27  ω   -123.00   4.00   0.50    0.50    --  -84.50  75.00 -60.00  254
 28  ω   -173.00 -46.00   0.50    0.50    --  -84.50 -75.00   0.00  254
 29  ω   -173.00 -46.00   0.50    0.50    --  -84.50 -75.00  60.00  254
 30  ω    -39.00  89.00   0.50    0.50    --    0.00  38.00-180.00  256
 31  ω    -39.00  89.00   0.50    0.50    --    0.00  38.00 120.00  256
 32  ω   -161.00 -33.00   0.50    0.50    --  -72.00 -75.00-163.62  256
 33  ω   -173.00 -46.00   0.50    0.50    --  -84.50 -75.00 -30.00  254
 34  ω   -123.00   4.00   0.50    0.50    --  -84.50  75.00 -90.00  254
 35  ω   -173.00 -50.00   0.50    0.50    --  -84.50 -48.00 112.78  246
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans and φ-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1055895000
_diffrn_orient_matrix_UB_12      0.1055410000
_diffrn_orient_matrix_UB_13      0.0109926000
_diffrn_orient_matrix_UB_21      0.0994118000
_diffrn_orient_matrix_UB_22      0.0641410000
_diffrn_orient_matrix_UB_23      -0.0791621000
_diffrn_orient_matrix_UB_31      -0.1589285000
_diffrn_orient_matrix_UB_32      -0.0790640000
_diffrn_orient_matrix_UB_33      -0.1268670000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'VariMax VHF'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2438
_reflns_number_total             2949
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 Oxford Diffraction, 2018)'
_computing_data_collection       
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.096
_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)+(0.0471P)²+0.1057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0917
_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 Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17), C7(H7), C10(H10), C8(H8), C9(H9)
2.c 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
S1 S 0.07494(6) 0.18032(4) 0.50609(5) 0.06526(16) Uani 1 1 d . . . . .
Cl1 Cl 0.83476(7) 0.06442(5) 0.77829(6) 0.08305(19) Uani 1 1 d . . . . .
O1 O 0.55583(17) 0.63678(10) 0.77957(13) 0.0666(3) Uani 1 1 d . . . . .
O2 O 0.34627(18) 0.66025(11) 0.60456(13) 0.0719(4) Uani 1 1 d . . . . .
N2 N 0.00809(18) 0.28545(12) 0.30933(14) 0.0573(4) Uani 1 1 d . . . . .
N1 N 0.25634(19) 0.40822(12) 0.48386(15) 0.0587(4) Uani 1 1 d . . . . .
N3 N -0.0954(2) 0.16556(13) 0.23128(17) 0.0687(4) Uani 1 1 d . . . . .
N4 N -0.1967(2) 0.17526(14) 0.12119(18) 0.0754(4) Uani 1 1 d . . . . .
C12 C 0.2958(2) 0.15578(14) 0.58413(17) 0.0529(4) Uani 1 1 d . . . . .
C13 C 0.4440(2) 0.17584(15) 0.53843(17) 0.0563(4) Uani 1 1 d . . . . .
H13 H 0.4309 0.2072 0.4664 0.068 Uiso 1 1 calc R . . . .
C15 C 0.6268(2) 0.10003(14) 0.70424(18) 0.0584(4) Uani 1 1 d . . . . .
C3 C 0.4218(2) 0.59434(16) 0.66413(18) 0.0564(4) Uani 1 1 d . . . . .
C5 C 0.1319(2) 0.30509(15) 0.43703(17) 0.0555(4) Uani 1 1 d . . . . .
C6 C -0.0319(2) 0.37443(15) 0.24305(17) 0.0562(4) Uani 1 1 d . . . . .
C14 C 0.6099(2) 0.14938(15) 0.59966(18) 0.0585(4) Uani 1 1 d . . . . .
H14 H 0.7100 0.1648 0.5705 0.070 Uiso 1 1 calc R . . . .
C4 C 0.3776(2) 0.45060(14) 0.61827(17) 0.0599(4) Uani 1 1 d . . . . .
H4A H 0.4922 0.4230 0.6269 0.072 Uiso 1 1 calc R . . . .
H4B H 0.3168 0.4140 0.6712 0.072 Uiso 1 1 calc R . . . .
C16 C 0.4800(3) 0.07664(16) 0.74921(18) 0.0637(5) Uani 1 1 d . . . . .
H16 H 0.4923 0.0419 0.8191 0.076 Uiso 1 1 calc R . . . .
C11 C -0.1630(3) 0.30363(16) 0.12359(19) 0.0636(5) Uani 1 1 d . . . . .
C17 C 0.3146(2) 0.10548(15) 0.68907(18) 0.0599(4) Uani 1 1 d . . . . .
H17 H 0.2154 0.0910 0.7192 0.072 Uiso 1 1 calc R . . . .
C7 C 0.0267(3) 0.50712(16) 0.2752(2) 0.0661(5) Uani 1 1 d . . . . .
H7 H 0.1145 0.5552 0.3553 0.079 Uiso 1 1 calc R . . . .
C2 C 0.6160(3) 0.77485(16) 0.8332(2) 0.0747(5) Uani 1 1 d . . . . .
H2A H 0.5082 0.8097 0.8290 0.090 Uiso 1 1 calc R . . . .
H2B H 0.6816 0.8118 0.7829 0.090 Uiso 1 1 calc R . . . .
C10 C -0.2419(3) 0.3606(2) 0.0292(2) 0.0770(5) Uani 1 1 d . . . . .
H10 H -0.3289 0.3128 -0.0513 0.092 Uiso 1 1 calc R . . . .
C8 C -0.0537(3) 0.56151(19) 0.1812(2) 0.0777(6) Uani 1 1 d . . . . .
H8 H -0.0190 0.6496 0.1985 0.093 Uiso 1 1 calc R . . . .
C1 C 0.7396(4) 0.8060(2) 0.9687(2) 0.0955(7) Uani 1 1 d . . . . .
H1A H 0.8469 0.7723 0.9721 0.143 Uiso 1 1 calc GR . . . .
H1B H 0.6739 0.7693 1.0180 0.143 Uiso 1 1 calc GR . . . .
H1C H 0.7791 0.8967 1.0047 0.143 Uiso 1 1 calc GR . . . .
C9 C -0.1858(3) 0.4909(2) 0.0601(2) 0.0816(6) Uani 1 1 d . . . . .
H9 H -0.2363 0.5328 -0.0004 0.098 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
S1 C12 1.7688(17) . ?
S1 C5 1.7777(17) . ?
Cl1 C15 1.7304(17) . ?
O1 C3 1.323(2) . ?
O1 C2 1.459(2) . ?
O2 C3 1.200(2) . ?
N2 N3 1.3817(18) . ?
N2 C5 1.413(2) . ?
N2 C6 1.378(2) . ?
N1 C5 1.260(2) . ?
N1 C4 1.443(2) . ?
N3 N4 1.287(2) . ?
N4 C11 1.397(2) . ?
C12 C13 1.392(2) . ?
C12 C17 1.385(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(2) . ?
C15 C14 1.376(3) . ?
C15 C16 1.381(2) . ?
C3 C4 1.513(2) . ?
C6 C11 1.385(3) . ?
C6 C7 1.399(2) . ?
C14 H14 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.383(2) . ?
C11 C10 1.385(3) . ?
C17 H17 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.366(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.463(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.373(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C9 H9 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
C12 S1 C5 102.85(7) . . ?
C3 O1 C2 115.61(14) . . ?
N3 N2 C5 121.93(13) . . ?
C6 N2 N3 109.51(14) . . ?
C6 N2 C5 128.56(13) . . ?
C5 N1 C4 122.68(15) . . ?
N4 N3 N2 108.96(14) . . ?
N3 N4 C11 108.52(15) . . ?
C13 C12 S1 122.75(13) . . ?
C17 C12 S1 117.51(12) . . ?
C17 C12 C13 119.56(16) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.14(16) . . ?
C14 C13 H13 119.9 . . ?
C14 C15 Cl1 119.07(13) . . ?
C14 C15 C16 121.16(17) . . ?
C16 C15 Cl1 119.75(14) . . ?
O1 C3 C4 110.08(15) . . ?
O2 C3 O1 124.95(16) . . ?
O2 C3 C4 124.97(17) . . ?
N2 C5 S1 112.78(11) . . ?
N1 C5 S1 131.37(15) . . ?
N1 C5 N2 115.78(15) . . ?
N2 C6 C11 104.23(14) . . ?
N2 C6 C7 133.90(17) . . ?
C11 C6 C7 121.83(17) . . ?
C13 C14 C15 119.61(15) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N1 C4 C3 108.98(14) . . ?
N1 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.14(17) . . ?
C17 C16 H16 120.4 . . ?
C6 C11 N4 108.77(17) . . ?
C6 C11 C10 121.67(17) . . ?
C10 C11 N4 129.54(18) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.35(16) . . ?
C16 C17 H17 119.8 . . ?
C6 C7 H7 122.2 . . ?
C8 C7 C6 115.60(19) . . ?
C8 C7 H7 122.2 . . ?
O1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
O1 C2 C1 109.04(17) . . ?
H2A C2 H2B 108.3 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C11 C10 H10 121.6 . . ?
C9 C10 C11 116.89(19) . . ?
C9 C10 H10 121.6 . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C9 123.02(19) . . ?
C9 C8 H8 118.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?

_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 1.425
_oxdiff_exptl_absorpt_empirical_full_min 0.783
