# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_exp_12776_auto
_database_code_depnum_ccdc_archive 'CCDC 2210634'
loop_
_audit_author_name
_audit_author_address
'Yankai Liu'
;Ocean University of China
China
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 Cl O4'
_chemical_formula_sum            'C15 H15 Cl O4'
_chemical_formula_weight         294.72
_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 0.0181 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'
O O 0.0492 0.0322 '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                   6.0599(8)
_cell_length_b                   13.909(2)
_cell_length_c                   17.1498(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1445.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3680
_cell_measurement_theta_min      5.1460
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    2.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3200
_diffrn_reflns_point_group_measured_fraction_full 0.821
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.940
_diffrn_reflns_theta_min         4.092
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  23.00   1.00    1.00    --    0.00 -77.00 -30.00   36
  2  ω    -18.00  10.00   1.00    1.00    --    0.00 -77.00 -90.00   28
  3  ω      1.00  30.00   1.00    1.00    --    0.00 -77.00  30.00   29
  4  ω     66.00 109.00   1.00    1.00    --   54.63  57.00-180.00   43
  5  ω    -16.00  69.00   1.00    1.00    --   54.63 -37.00   0.00   85
  6  ω    -13.00  43.00   1.00    1.00    --   54.63 -57.00-120.00   56
  7  ω    104.00 152.00   1.00    1.00    --  109.26 111.00 -30.00   48
  8  ω    138.00 171.00   1.00    1.00    --  109.26  25.00 150.00   33
  9  ω     54.00  97.00   1.00    1.00    --  109.26 -91.00-150.00   43
 10  ω    102.00 173.00   1.00    1.00    --  109.26  77.00-120.00   71
 11  ω     92.00 134.00   1.00    1.00    --  109.26  25.00 150.00   42
 12  ω    132.00 175.00   1.00    1.00    --  109.26 111.00 -60.00   43
;
_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      -0.2485611000
_diffrn_orient_matrix_UB_12      0.0145738000
_diffrn_orient_matrix_UB_13      -0.0148716000
_diffrn_orient_matrix_UB_21      -0.0008232000
_diffrn_orient_matrix_UB_22      -0.0877488000
_diffrn_orient_matrix_UB_23      -0.0548262000
_diffrn_orient_matrix_UB_31      -0.0534261000
_diffrn_orient_matrix_UB_32      -0.0658211000
_diffrn_orient_matrix_UB_33      0.0696374000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.414
_reflns_Friedel_fraction_full    0.594
_reflns_Friedel_fraction_max     0.565
_reflns_number_gt                1138
_reflns_number_total             2226
_reflns_odcompleteness_completeness 98.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 258 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_coef       0.017(3)
_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   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.137
_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)+(0.0798P)²+1.3311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.2282
_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:
 C004(H004), C009(H009)
2.b Secondary CH2 refined with riding coordinates:
 C00J(H00G,H00I)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H)
2.d Idealised Me refined as rotating group:
 C00A(H00A,H00B,H00C), C00K(H00J,H00K,H00L)
;
_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
Cl01 Cl 0.7708(5) 0.36341(19) 0.41524(13) 0.0917(10) Uani 1 1 d . . . . .
O002 O 0.4215(9) 0.3629(6) 0.7339(3) 0.082(2) Uani 1 1 d . . . . .
O003 O 0.4718(14) 0.2286(6) 0.8082(4) 0.102(2) Uani 1 1 d . . . . .
C004 C 0.8364(16) 0.2739(6) 0.7098(5) 0.071(3) Uani 1 1 d . . . . .
H004 H 0.995190 0.274257 0.698953 0.086 Uiso 1 1 calc R U . . .
O005 O 0.5626(15) 0.3452(7) 0.9314(4) 0.117(3) Uani 1 1 d . . . . .
O006 O 0.3256(16) 0.4395(8) 0.8716(5) 0.125(3) Uani 1 1 d . . . . .
C007 C 0.7908(15) 0.3226(6) 0.5687(5) 0.066(2) Uani 1 1 d . . . . .
H007 H 0.927872 0.296115 0.557139 0.079 Uiso 1 1 calc R U . . .
C008 C 0.7140(15) 0.3192(6) 0.6441(5) 0.062(2) Uani 1 1 d . . . . .
C009 C 0.7874(16) 0.3326(7) 0.7849(5) 0.074(3) Uani 1 1 d . . . . .
H009 H 0.861769 0.301864 0.829073 0.089 Uiso 1 1 calc R U . . .
C00A C 0.8630(16) 0.4362(7) 0.7793(6) 0.087(3) Uani 1 1 d . . . . .
H00A H 1.019192 0.438031 0.770085 0.130 Uiso 1 1 calc R U . . .
H00B H 0.830140 0.468869 0.827251 0.130 Uiso 1 1 calc R U . . .
H00C H 0.787556 0.467424 0.737095 0.130 Uiso 1 1 calc R U . . .
C00B C 0.5120(14) 0.3628(8) 0.6597(5) 0.069(2) Uani 1 1 d . . . . .
C00C C 0.6694(15) 0.3641(7) 0.5102(5) 0.069(2) Uani 1 1 d . . . . .
C00D C 0.759(2) 0.1735(7) 0.7224(5) 0.083(3) Uani 1 1 d . . . . .
H00D H 0.829305 0.122873 0.697246 0.099 Uiso 1 1 calc R U . . .
C00E C 0.3873(16) 0.4037(7) 0.6014(5) 0.077(3) Uani 1 1 d . . . . .
H00E H 0.250287 0.430062 0.613208 0.092 Uiso 1 1 calc R U . . .
C00F C 0.4634(17) 0.4058(8) 0.5258(6) 0.078(3) Uani 1 1 d . . . . .
H00F H 0.380700 0.434083 0.486301 0.093 Uiso 1 1 calc R U . . .
C00G C 0.5394(16) 0.3247(8) 0.7963(6) 0.076(3) Uani 1 1 d . . . . .
C00H C 0.590(2) 0.1560(8) 0.7692(6) 0.104(4) Uani 1 1 d . . . . .
H00H H 0.547749 0.092428 0.776704 0.125 Uiso 1 1 calc R U . . .
C00I C 0.461(2) 0.3752(10) 0.8704(6) 0.092(4) Uani 1 1 d . . . . .
C00J C 0.494(3) 0.3908(12) 1.0056(6) 0.136(6) Uani 1 1 d . . . . .
H00G H 0.502982 0.460156 1.000836 0.164 Uiso 1 1 calc R U . . .
H00I H 0.342605 0.373712 1.017290 0.164 Uiso 1 1 calc R U . . .
C00K C 0.626(3) 0.3610(14) 1.0634(8) 0.180(8) Uani 1 1 d . . . . .
H00J H 0.775386 0.380236 1.052657 0.270 Uiso 1 1 calc R U . . .
H00K H 0.619280 0.292209 1.067356 0.270 Uiso 1 1 calc R U . . .
H00L H 0.578995 0.389181 1.111713 0.270 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
Cl01 C00C 1.740(9) . ?
O002 C00B 1.386(10) . ?
O002 C00G 1.392(11) . ?
O003 C00G 1.413(12) . ?
O003 C00H 1.409(14) . ?
C004 H004 0.9800 . ?
C004 C008 1.490(11) . ?
C004 C009 1.553(12) . ?
C004 C00D 1.489(13) . ?
O005 C00I 1.283(12) . ?
O005 C00J 1.481(13) . ?
O006 C00I 1.215(13) . ?
C007 H007 0.9300 . ?
C007 C008 1.375(12) . ?
C007 C00C 1.372(12) . ?
C008 C00B 1.392(12) . ?
C009 H009 0.9800 . ?
C009 C00A 1.516(13) . ?
C009 C00G 1.519(13) . ?
C00A H00A 0.9600 . ?
C00A H00B 0.9600 . ?
C00A H00C 0.9600 . ?
C00B C00E 1.376(12) . ?
C00C C00F 1.402(13) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.321(16) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.376(13) . ?
C00F H00F 0.9300 . ?
C00G C00I 1.527(14) . ?
C00H H00H 0.9300 . ?
C00J H00G 0.9700 . ?
C00J H00I 0.9700 . ?
C00J C00K 1.340(17) . ?
C00K H00J 0.9600 . ?
C00K H00K 0.9600 . ?
C00K H00L 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
C00B O002 C00G 120.1(7) . . ?
C00H O003 C00G 117.5(9) . . ?
C008 C004 H004 110.0 . . ?
C008 C004 C009 108.0(7) . . ?
C009 C004 H004 110.0 . . ?
C00D C004 H004 110.0 . . ?
C00D C004 C008 110.5(8) . . ?
C00D C004 C009 108.2(8) . . ?
C00I O005 C00J 115.3(10) . . ?
C008 C007 H007 119.3 . . ?
C00C C007 H007 119.3 . . ?
C00C C007 C008 121.4(9) . . ?
C007 C008 C004 123.9(8) . . ?
C007 C008 C00B 117.6(8) . . ?
C00B C008 C004 118.5(8) . . ?
C004 C009 H009 108.9 . . ?
C00A C009 C004 113.0(8) . . ?
C00A C009 H009 108.9 . . ?
C00A C009 C00G 112.1(8) . . ?
C00G C009 C004 105.0(8) . . ?
C00G C009 H009 108.9 . . ?
C009 C00A H00A 109.5 . . ?
C009 C00A H00B 109.5 . . ?
C009 C00A H00C 109.5 . . ?
H00A C00A H00B 109.5 . . ?
H00A C00A H00C 109.5 . . ?
H00B C00A H00C 109.5 . . ?
O002 C00B C008 121.6(8) . . ?
C00E C00B O002 116.7(8) . . ?
C00E C00B C008 121.6(8) . . ?
C007 C00C Cl01 119.5(7) . . ?
C007 C00C C00F 120.8(9) . . ?
C00F C00C Cl01 119.7(8) . . ?
C004 C00D H00D 119.8 . . ?
C00H C00D C004 120.3(10) . . ?
C00H C00D H00D 119.8 . . ?
C00B C00E H00E 119.7 . . ?
C00B C00E C00F 120.6(9) . . ?
C00F C00E H00E 119.7 . . ?
C00C C00F H00F 121.0 . . ?
C00E C00F C00C 118.0(9) . . ?
C00E C00F H00F 121.0 . . ?
O002 C00G O003 108.9(8) . . ?
O002 C00G C009 112.4(8) . . ?
O002 C00G C00I 107.8(8) . . ?
O003 C00G C009 111.9(9) . . ?
O003 C00G C00I 103.0(9) . . ?
C009 C00G C00I 112.3(9) . . ?
O003 C00H H00H 118.3 . . ?
C00D C00H O003 123.4(10) . . ?
C00D C00H H00H 118.3 . . ?
O005 C00I C00G 112.4(11) . . ?
O006 C00I O005 123.3(11) . . ?
O006 C00I C00G 124.2(11) . . ?
O005 C00J H00G 109.7 . . ?
O005 C00J H00I 109.7 . . ?
H00G C00J H00I 108.2 . . ?
C00K C00J O005 109.7(13) . . ?
C00K C00J H00G 109.7 . . ?
C00K C00J H00I 109.7 . . ?
C00J C00K H00J 109.5 . . ?
C00J C00K H00K 109.5 . . ?
C00J C00K H00L 109.5 . . ?
H00J C00K H00K 109.5 . . ?
H00J C00K H00L 109.5 . . ?
H00K C00K H00L 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
Cl01 C00C C00F C00E 179.0(8) . . . . ?
O002 C00B C00E C00F -179.3(9) . . . . ?
O002 C00G C00I O005 -179.5(10) . . . . ?
O002 C00G C00I O006 -2.3(16) . . . . ?
O003 C00G C00I O005 65.5(12) . . . . ?
O003 C00G C00I O006 -117.4(13) . . . . ?
C004 C008 C00B O002 -1.5(13) . . . . ?
C004 C008 C00B C00E -178.1(9) . . . . ?
C004 C009 C00G O002 -60.8(10) . . . . ?
C004 C009 C00G O003 62.2(10) . . . . ?
C004 C009 C00G C00I 177.5(9) . . . . ?
C004 C00D C00H O003 1.3(16) . . . . ?
C007 C008 C00B O002 179.9(8) . . . . ?
C007 C008 C00B C00E 3.2(14) . . . . ?
C007 C00C C00F C00E 0.0(14) . . . . ?
C008 C004 C009 C00A -61.3(11) . . . . ?
C008 C004 C009 C00G 61.1(10) . . . . ?
C008 C004 C00D C00H -88.3(11) . . . . ?
C008 C007 C00C Cl01 -178.2(7) . . . . ?
C008 C007 C00C C00F 0.9(13) . . . . ?
C008 C00B C00E C00F -2.5(16) . . . . ?
C009 C004 C008 C007 145.9(8) . . . . ?
C009 C004 C008 C00B -32.6(11) . . . . ?
C009 C004 C00D C00H 29.7(13) . . . . ?
C009 C00G C00I O005 -55.1(14) . . . . ?
C009 C00G C00I O006 122.0(13) . . . . ?
C00A C009 C00G O002 62.2(11) . . . . ?
C00A C009 C00G O003 -174.8(8) . . . . ?
C00A C009 C00G C00I -59.5(12) . . . . ?
C00B O002 C00G O003 -95.9(10) . . . . ?
C00B O002 C00G C009 28.7(13) . . . . ?
C00B O002 C00G C00I 153.0(9) . . . . ?
C00B C00E C00F C00C 0.9(15) . . . . ?
C00C C007 C008 C004 179.0(8) . . . . ?
C00C C007 C008 C00B -2.4(12) . . . . ?
C00D C004 C008 C007 -95.9(10) . . . . ?
C00D C004 C008 C00B 85.5(10) . . . . ?
C00D C004 C009 C00A 179.1(9) . . . . ?
C00D C004 C009 C00G -58.5(10) . . . . ?
C00G O002 C00B C008 4.5(14) . . . . ?
C00G O002 C00B C00E -178.7(9) . . . . ?
C00G O003 C00H C00D -0.2(15) . . . . ?
C00H O003 C00G O002 91.4(10) . . . . ?
C00H O003 C00G C009 -33.5(12) . . . . ?
C00H O003 C00G C00I -154.4(9) . . . . ?
C00I O005 C00J C00K -173.7(15) . . . . ?
C00J O005 C00I O006 3.2(19) . . . . ?
C00J O005 C00I C00G -179.6(11) . . . . ?

_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 1.372
_oxdiff_exptl_absorpt_empirical_full_min 0.808
