# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_100-20191125
_database_code_depnum_ccdc_archive 'CCDC 2001345'
loop_
_audit_author_name
_audit_author_address
zlp
;zlp
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2020-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H21 N O2 S Se'
_chemical_formula_sum            'C8 H8 N8 O0.25 S8 Se8'
_chemical_formula_weight         1108.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S Se'
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'
N N 0.0061 0.0033 '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'
Se Se -0.0929 2.2259 '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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.9420(4)
_cell_length_b                   18.6317(17)
_cell_length_c                   20.5632(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2276.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6150
_cell_measurement_theta_min      4.0820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20360
_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            ?
_exptl_crystal_density_diffrn    3.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7248
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.381
_diffrn_reflns_theta_min         2.951
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  84.00   1.00    4.29    --   16.20  38.00-150.00   85
  2  ω     16.00  72.00   1.00    4.29    --   16.20  19.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145475000
_diffrn_orient_matrix_UB_12      0.0363563000
_diffrn_orient_matrix_UB_13      -0.0094609000
_diffrn_orient_matrix_UB_21      0.0408612000
_diffrn_orient_matrix_UB_22      0.0114731000
_diffrn_orient_matrix_UB_23      0.0306848000
_diffrn_orient_matrix_UB_31      0.1112041000
_diffrn_orient_matrix_UB_32      0.0005499000
_diffrn_orient_matrix_UB_33      -0.0124635000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.634
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.735
_reflns_number_gt                3139
_reflns_number_total             5099
_reflns_odcompleteness_completeness 99.67
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      0.904
_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)+(0.0243P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0701
_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:
 C008(H008), C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Se01 Se 0.26363(8) 0.42025(3) 0.62291(2) 0.05001(16) Uani 1 1 d . . . . .
S002 S 0.9304(2) 0.30381(7) 0.78093(6) 0.0413(3) Uani 1 1 d . . . . .
O003 O 0.9822(5) 0.36920(18) 0.81360(15) 0.0511(9) Uani 1 1 d . . . . .
N004 N 0.8068(5) 0.32722(19) 0.71043(15) 0.0336(9) Uani 1 1 d . . . . .
O005 O 1.1034(5) 0.25485(18) 0.76333(15) 0.0587(10) Uani 1 1 d . . . . .
C006 C 0.4981(7) 0.3624(3) 0.6563(2) 0.0334(11) Uani 1 1 d . . . . .
C007 C 0.6346(7) 0.4477(2) 0.7437(2) 0.0310(11) Uani 1 1 d . . . . .
C008 C 0.6209(7) 0.4402(2) 0.5277(2) 0.0426(13) Uani 1 1 d . . . . .
H008 H 0.7047 0.4073 0.5516 0.051 Uiso 1 1 calc R . . . .
C009 C 0.6373(7) 0.3809(2) 0.70550(19) 0.0309(11) Uani 1 1 d . . . . .
C00A C 0.5709(7) 0.2958(2) 0.6288(2) 0.0351(11) Uani 1 1 d . . . . .
C00B C 0.4116(7) 0.4603(2) 0.5484(2) 0.0345(11) Uani 1 1 d . . . . .
C00C C 0.7631(9) 0.2747(2) 0.66181(18) 0.0331(10) Uani 1 1 d . . . . .
C00D C 0.4499(7) 0.4664(3) 0.7797(2) 0.0393(12) Uani 1 1 d . . . . .
H00D H 0.3309 0.4343 0.7837 0.047 Uiso 1 1 calc R . . . .
C00E C 0.4932(8) 0.2558(3) 0.5764(2) 0.0455(13) Uani 1 1 d . . . . .
H00E H 0.3641 0.2692 0.5539 0.055 Uiso 1 1 calc R . . . .
C00F C 0.4380(8) 0.5323(3) 0.8101(2) 0.0449(13) Uani 1 1 d . . . . .
H00F H 0.3115 0.5440 0.8346 0.054 Uiso 1 1 calc R . . . .
C00G C 0.7241(8) 0.2587(2) 0.82492(19) 0.0364(11) Uani 1 1 d . . . . .
C00H C 0.2889(10) 0.5102(3) 0.5135(2) 0.0549(15) Uani 1 1 d . . . . .
H00H H 0.1479 0.5249 0.5279 0.066 Uiso 1 1 calc R . . . .
C00I C 0.7071(9) 0.4690(3) 0.4709(2) 0.0517(14) Uani 1 1 d . . . . .
H00I H 0.8498 0.4556 0.4569 0.062 Uiso 1 1 calc R . . . .
C00J C 0.6126(11) 0.1957(3) 0.5587(2) 0.0583(16) Uani 1 1 d . . . . .
H00J H 0.5620 0.1678 0.5242 0.070 Uiso 1 1 calc R . . . .
C00K C 0.6089(8) 0.5802(3) 0.8048(2) 0.0487(12) Uani 1 1 d . . . . .
H00K H 0.5988 0.6250 0.8245 0.058 Uiso 1 1 calc R . . . .
C00L C 0.8061(10) 0.1761(3) 0.5911(2) 0.0563(17) Uani 1 1 d . . . . .
H00L H 0.8850 0.1358 0.5774 0.068 Uiso 1 1 calc R . . . .
C00M C 0.8106(8) 0.4959(3) 0.7391(2) 0.0459(14) Uani 1 1 d . . . . .
H00M H 0.9383 0.4840 0.7153 0.055 Uiso 1 1 calc R . . . .
C00N C 0.8850(9) 0.2149(3) 0.6431(2) 0.0513(14) Uani 1 1 d . . . . .
H00N H 1.0155 0.2014 0.6649 0.062 Uiso 1 1 calc R . . . .
C00O C 0.5897(9) 0.2955(3) 0.8668(2) 0.0566(14) Uani 1 1 d . . . . .
H00O H 0.6078 0.3447 0.8720 0.068 Uiso 1 1 calc R . . . .
C00P C 0.5855(10) 0.5166(3) 0.4356(3) 0.0590(16) Uani 1 1 d . . . . .
H00P H 0.6433 0.5346 0.3968 0.071 Uiso 1 1 calc R . . . .
C00Q C 0.6956(10) 0.1861(3) 0.8176(2) 0.0602(15) Uani 1 1 d . . . . .
H00Q H 0.7850 0.1608 0.7884 0.072 Uiso 1 1 calc R . . . .
C00R C 0.4260(10) 0.2592(4) 0.9017(3) 0.0706(18) Uani 1 1 d . . . . .
H00R H 0.3332 0.2845 0.9300 0.085 Uiso 1 1 calc R . . . .
C00S C 0.3987(10) 0.1857(4) 0.8948(3) 0.0621(17) Uani 1 1 d . . . . .
C00T C 0.3797(11) 0.5381(3) 0.4565(3) 0.0657(17) Uani 1 1 d . . . . .
H00T H 0.2988 0.5717 0.4326 0.079 Uiso 1 1 calc R . . . .
C00U C 0.7976(8) 0.5616(3) 0.7696(2) 0.0558(15) Uani 1 1 d . . . . .
H00U H 0.9171 0.5937 0.7665 0.067 Uiso 1 1 calc R . . . .
C00V C 0.5359(11) 0.1509(3) 0.8533(3) 0.0704(17) Uani 1 1 d . . . . .
H00V H 0.5215 0.1015 0.8487 0.085 Uiso 1 1 calc R . . . .
C00W C 0.2149(11) 0.1472(4) 0.9319(3) 0.105(2) Uani 1 1 d . . . . .
H00A H 0.1841 0.1725 0.9716 0.158 Uiso 1 1 calc GR . . . .
H00B H 0.2630 0.0992 0.9418 0.158 Uiso 1 1 calc GR . . . .
H00C H 0.0810 0.1455 0.9058 0.158 Uiso 1 1 calc GR . . . .


_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
Se01 C006 1.890(4) . ?
Se01 C00B 1.918(4) . ?
S002 O003 1.425(3) . ?
S002 N004 1.683(3) . ?
S002 O005 1.421(3) . ?
S002 C00G 1.740(5) . ?
N004 C009 1.423(5) . ?
N004 C00C 1.423(5) . ?
C006 C009 1.352(5) . ?
C006 C00A 1.431(6) . ?
C007 C009 1.471(6) . ?
C007 C00D 1.369(6) . ?
C007 C00M 1.382(6) . ?
C008 H008 0.9300 . ?
C008 C00B 1.366(6) . ?
C008 C00I 1.384(6) . ?
C00A C00C 1.386(6) . ?
C00A C00E 1.390(6) . ?
C00B C00H 1.382(6) . ?
C00C C00N 1.384(6) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.379(6) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.374(7) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.357(6) . ?
C00G C00O 1.361(6) . ?
C00G C00Q 1.370(6) . ?
C00H H00H 0.9300 . ?
C00H C00T 1.392(7) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.356(7) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.378(7) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.378(6) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.372(6) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.378(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00R 1.384(7) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.357(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.367(7) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.387(7) . ?
C00S C00V 1.347(7) . ?
C00S C00W 1.512(7) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00A 0.9600 . ?
C00W H00B 0.9600 . ?
C00W H00C 0.9600 . ?

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
C006 Se01 C00B 100.00(18) . . ?
O003 S002 N004 106.19(19) . . ?
O003 S002 C00G 108.7(2) . . ?
N004 S002 C00G 105.41(19) . . ?
O005 S002 O003 120.9(2) . . ?
O005 S002 N004 105.22(19) . . ?
O005 S002 C00G 109.4(2) . . ?
C009 N004 S002 123.5(3) . . ?
C009 N004 C00C 107.7(3) . . ?
C00C N004 S002 120.4(3) . . ?
C009 C006 Se01 125.3(4) . . ?
C009 C006 C00A 109.4(4) . . ?
C00A C006 Se01 125.0(3) . . ?
C00D C007 C009 120.9(4) . . ?
C00D C007 C00M 118.5(4) . . ?
C00M C007 C009 120.3(4) . . ?
C00B C008 H008 120.2 . . ?
C00B C008 C00I 119.5(5) . . ?
C00I C008 H008 120.2 . . ?
N004 C009 C007 124.3(4) . . ?
C006 C009 N004 107.9(4) . . ?
C006 C009 C007 127.5(4) . . ?
C00C C00A C006 107.6(4) . . ?
C00C C00A C00E 120.1(4) . . ?
C00E C00A C006 132.2(4) . . ?
C008 C00B Se01 124.0(4) . . ?
C008 C00B C00H 120.2(4) . . ?
C00H C00B Se01 115.7(4) . . ?
C00A C00C N004 107.4(4) . . ?
C00N C00C N004 130.8(5) . . ?
C00N C00C C00A 121.6(4) . . ?
C007 C00D H00D 119.6 . . ?
C007 C00D C00F 120.9(4) . . ?
C00F C00D H00D 119.6 . . ?
C00A C00E H00E 120.9 . . ?
C00J C00E C00A 118.1(5) . . ?
C00J C00E H00E 120.9 . . ?
C00D C00F H00F 119.6 . . ?
C00K C00F C00D 120.7(4) . . ?
C00K C00F H00F 119.6 . . ?
C00O C00G S002 119.9(4) . . ?
C00O C00G C00Q 119.6(5) . . ?
C00Q C00G S002 120.5(4) . . ?
C00B C00H H00H 120.5 . . ?
C00B C00H C00T 119.0(5) . . ?
C00T C00H H00H 120.5 . . ?
C008 C00I H00I 119.7 . . ?
C00P C00I C008 120.6(5) . . ?
C00P C00I H00I 119.7 . . ?
C00E C00J H00J 119.4 . . ?
C00E C00J C00L 121.2(5) . . ?
C00L C00J H00J 119.4 . . ?
C00F C00K H00K 120.5 . . ?
C00F C00K C00U 119.1(5) . . ?
C00U C00K H00K 120.5 . . ?
C00J C00L H00L 119.2 . . ?
C00N C00L C00J 121.5(5) . . ?
C00N C00L H00L 119.2 . . ?
C007 C00M H00M 119.8 . . ?
C00U C00M C007 120.3(4) . . ?
C00U C00M H00M 119.8 . . ?
C00C C00N H00N 121.3 . . ?
C00L C00N C00C 117.5(5) . . ?
C00L C00N H00N 121.3 . . ?
C00G C00O H00O 120.2 . . ?
C00G C00O C00R 119.6(5) . . ?
C00R C00O H00O 120.2 . . ?
C00I C00P H00P 119.9 . . ?
C00I C00P C00T 120.2(5) . . ?
C00T C00P H00P 119.9 . . ?
C00G C00Q H00Q 120.0 . . ?
C00V C00Q C00G 120.1(5) . . ?
C00V C00Q H00Q 120.0 . . ?
C00O C00R H00R 119.6 . . ?
C00O C00R C00S 120.8(5) . . ?
C00S C00R H00R 119.6 . . ?
C00R C00S C00W 120.1(6) . . ?
C00V C00S C00R 118.0(5) . . ?
C00V C00S C00W 121.9(6) . . ?
C00H C00T H00T 119.8 . . ?
C00P C00T C00H 120.4(5) . . ?
C00P C00T H00T 119.8 . . ?
C00K C00U H00U 119.8 . . ?
C00M C00U C00K 120.5(5) . . ?
C00M C00U H00U 119.8 . . ?
C00Q C00V H00V 119.0 . . ?
C00S C00V C00Q 122.0(6) . . ?
C00S C00V H00V 119.0 . . ?
C00S C00W H00A 109.5 . . ?
C00S C00W H00B 109.5 . . ?
C00S C00W H00C 109.5 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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 4.724
_oxdiff_exptl_absorpt_empirical_full_min 0.763
