# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_2517
_audit_block_doi                 10.5517/ccdc.csd.cc2f0zt8
_database_code_depnum_ccdc_archive 'CCDC 2235280'
loop_
_audit_author_name
_audit_author_address
'Qing He'
;Hunan University
China
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 B N2 O3'
_chemical_formula_sum            'C25 H21 B N2 O3'
_chemical_formula_weight         408.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 N2 O3 B1'
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'
B B 0.0090 0.0039 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5618(13)
_cell_length_b                   9.8374(5)
_cell_length_c                   13.4401(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.596(9)
_cell_angle_gamma                90
_cell_volume                     2062.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    293(10)
_cell_measurement_theta_max      71.2310
_cell_measurement_theta_min      5.3020
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7088
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.832
_diffrn_ambient_temperature      293(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -17.00   1.00    1.50    --  -34.73 -38.00-120.00   25
  2  ω     22.00  49.00   1.00    1.50    --   34.73 -99.00 -60.00   27
  3  ω     42.00 123.00   1.00    6.00    --  105.25 -61.00 -90.00   81
  4  ω     88.00 114.00   1.00    6.00    --  105.25  45.00 -60.00   26
  5  ω    138.00 172.00   1.00    6.00    --  105.25 111.00 -30.00   34
  6  ω     99.00 166.00   1.00    6.00    --  105.25  81.00-159.00   67
  7  ω     80.00 169.00   1.00    6.00    --  105.25  77.00-180.00   89
  8  ω     40.00 123.00   1.00    6.00    --  105.25 -61.00  60.00   83
  9  ω     90.00 128.00   1.00    6.00    --  105.25  45.00 120.00   38
 10  ω     94.00 174.00   1.00    6.00    --  105.25  45.00 150.00   80
 11  ω     38.00  84.00   1.00    1.50    --   34.73-125.00  90.00   46
 12  ω     -5.00  51.00   1.00    1.50    --   34.73 -57.00 120.00   56
 13  ω     21.00  99.00   1.00    1.50    --   34.73  38.00  60.00   78
 14  ω     16.00  57.00   1.00    1.50    --   34.73  38.00 -90.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0452181000
_diffrn_orient_matrix_UB_12      -0.1030389000
_diffrn_orient_matrix_UB_13      -0.0499162000
_diffrn_orient_matrix_UB_21      0.0816293000
_diffrn_orient_matrix_UB_22      0.0880959000
_diffrn_orient_matrix_UB_23      0.0353171000
_diffrn_orient_matrix_UB_31      0.0320220000
_diffrn_orient_matrix_UB_32      -0.0786237000
_diffrn_orient_matrix_UB_33      0.1050061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                2998
_reflns_number_total             3632
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.113
_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)+(0.0554P)²+3.5941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1939
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1A), C2(H2A), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_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
O1 O 0.0425(2) 0.6386(2) 0.9257(2) 0.0485(7) Uani 1 1 d . . . . .
H1 H 0.026885 0.623240 0.976446 0.073 Uiso 1 1 calc GR . . . .
O2 O 0.0431(2) 0.4011(2) 0.9291(2) 0.0460(7) Uani 1 1 d . . . . .
H2 H 0.059869 0.337047 0.902253 0.069 Uiso 1 1 calc GR . . . .
O3 O 0.11127(19) 0.3489(3) 0.4199(2) 0.0484(7) Uani 1 1 d . . . . .
N1 N 0.1471(2) 0.5512(3) 0.5042(2) 0.0403(7) Uani 1 1 d . . . . .
H1A H 0.166940 0.630112 0.497194 0.048 Uiso 1 1 calc R . . . .
N2 N 0.3315(2) 0.5921(3) 0.1521(2) 0.0404(7) Uani 1 1 d . . . . .
C1 C 0.0747(2) 0.5242(3) 0.7761(3) 0.0331(7) Uani 1 1 d . . . . .
C2 C 0.0987(2) 0.6472(3) 0.7413(3) 0.0337(7) Uani 1 1 d . . . . .
H2A H 0.099786 0.726127 0.779765 0.040 Uiso 1 1 calc R . . . .
C3 C 0.1208(2) 0.6536(3) 0.6515(3) 0.0335(7) Uani 1 1 d . . . . .
H3 H 0.137026 0.736270 0.630317 0.040 Uiso 1 1 calc R . . . .
C4 C 0.1190(2) 0.5367(3) 0.5919(3) 0.0326(7) Uani 1 1 d . . . . .
C5 C 0.0930(3) 0.4152(3) 0.6229(3) 0.0395(8) Uani 1 1 d . . . . .
H5 H 0.089911 0.337058 0.582854 0.047 Uiso 1 1 calc R . . . .
C6 C 0.0713(2) 0.4104(3) 0.7145(3) 0.0382(8) Uani 1 1 d . . . . .
H6 H 0.054125 0.328063 0.734836 0.046 Uiso 1 1 calc R . . . .
C7 C 0.1474(2) 0.4586(3) 0.4295(3) 0.0321(7) Uani 1 1 d . . . . .
C8 C 0.1956(2) 0.4996(3) 0.3584(3) 0.0311(7) Uani 1 1 d . . . . .
C9 C 0.1675(2) 0.4531(3) 0.2548(3) 0.0342(7) Uani 1 1 d . . . . .
H9 H 0.118176 0.400196 0.230675 0.041 Uiso 1 1 calc R . . . .
C10 C 0.2117(2) 0.4847(3) 0.1876(3) 0.0361(8) Uani 1 1 d . . . . .
H10 H 0.191319 0.454141 0.118089 0.043 Uiso 1 1 calc R . . . .
C11 C 0.2866(2) 0.5616(3) 0.2220(3) 0.0330(7) Uani 1 1 d . . . . .
C12 C 0.3164(2) 0.6055(3) 0.3264(3) 0.0344(7) Uani 1 1 d . . . . .
H12 H 0.367070 0.654929 0.351288 0.041 Uiso 1 1 calc R . . . .
C13 C 0.2706(2) 0.5758(3) 0.3937(3) 0.0335(7) Uani 1 1 d . . . . .
H13 H 0.290387 0.607203 0.463000 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3767(2) 0.7154(3) 0.1557(3) 0.0346(7) Uani 1 1 d . . . . .
C15 C 0.3532(2) 0.8348(4) 0.1945(3) 0.0397(8) Uani 1 1 d . . . . .
H15 H 0.307135 0.833834 0.219250 0.048 Uiso 1 1 calc R . . . .
C16 C 0.3971(3) 0.9543(4) 0.1968(3) 0.0490(10) Uani 1 1 d . . . . .
H16 H 0.381342 1.032324 0.224826 0.059 Uiso 1 1 calc R . . . .
C17 C 0.4641(3) 0.9591(4) 0.1577(3) 0.0528(10) Uani 1 1 d . . . . .
H17 H 0.493346 1.039959 0.158347 0.063 Uiso 1 1 calc R . . . .
C18 C 0.4871(3) 0.8420(5) 0.1179(3) 0.0541(11) Uani 1 1 d . . . . .
H18 H 0.531623 0.844695 0.090324 0.065 Uiso 1 1 calc R . . . .
C19 C 0.4454(2) 0.7214(4) 0.1180(3) 0.0447(9) Uani 1 1 d . . . . .
H19 H 0.463238 0.642927 0.092693 0.054 Uiso 1 1 calc R . . . .
C20 C 0.3259(2) 0.4974(3) 0.0687(3) 0.0367(8) Uani 1 1 d . . . . .
C21 C 0.2922(3) 0.5373(4) -0.0353(3) 0.0412(8) Uani 1 1 d . . . . .
H21 H 0.274461 0.626639 -0.051818 0.049 Uiso 1 1 calc R . . . .
C22 C 0.3532(3) 0.3641(4) 0.0932(3) 0.0520(10) Uani 1 1 d . . . . .
H22 H 0.376529 0.336762 0.163331 0.062 Uiso 1 1 calc R . . . .
C23 C 0.2846(3) 0.4440(4) -0.1157(3) 0.0455(9) Uani 1 1 d . . . . .
H23 H 0.261103 0.470382 -0.185993 0.055 Uiso 1 1 calc R . . . .
C24 C 0.3122(3) 0.3118(4) -0.0905(3) 0.0502(10) Uani 1 1 d . . . . .
H24 H 0.308189 0.249530 -0.144017 0.060 Uiso 1 1 calc R . . . .
C25 C 0.3453(3) 0.2725(4) 0.0127(4) 0.0592(12) Uani 1 1 d . . . . .
H25 H 0.362758 0.182992 0.028926 0.071 Uiso 1 1 calc R . . . .
B00S B 0.0532(3) 0.5195(4) 0.8811(3) 0.0340(8) Uani 1 1 d . . . . .


_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
O1 H1 0.8200 . ?
O1 B00S 1.355(4) . ?
O2 H2 0.8200 . ?
O2 B00S 1.368(5) . ?
O3 C7 1.220(4) . ?
N1 H1A 0.8600 . ?
N1 C4 1.413(4) . ?
N1 C7 1.357(4) . ?
N2 C11 1.413(4) . ?
N2 C14 1.418(4) . ?
N2 C20 1.436(4) . ?
C1 C2 1.403(5) . ?
C1 C6 1.382(5) . ?
C1 B00S 1.567(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.375(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(4) . ?
C4 C5 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.492(4) . ?
C8 C9 1.388(5) . ?
C8 C13 1.391(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(5) . ?
C11 C12 1.390(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(5) . ?
C14 C19 1.394(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(5) . ?
C20 C22 1.390(5) . ?
C21 H21 0.9300 . ?
C21 C23 1.391(5) . ?
C22 H22 0.9300 . ?
C22 C25 1.380(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.366(6) . ?
C25 H25 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
B00S O1 H1 109.5 . . ?
B00S O2 H2 109.5 . . ?
C4 N1 H1A 115.3 . . ?
C7 N1 H1A 115.3 . . ?
C7 N1 C4 129.3(3) . . ?
C11 N2 C14 123.3(3) . . ?
C11 N2 C20 118.1(3) . . ?
C14 N2 C20 118.5(3) . . ?
C2 C1 B00S 120.1(3) . . ?
C6 C1 C2 117.2(3) . . ?
C6 C1 B00S 122.7(3) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2A 119.3 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 N1 116.5(3) . . ?
C5 C4 N1 124.2(3) . . ?
C5 C4 C3 119.3(3) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 122.1(3) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
O3 C7 N1 123.3(3) . . ?
O3 C7 C8 121.3(3) . . ?
N1 C7 C8 115.4(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C13 118.8(3) . . ?
C13 C8 C7 122.3(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 N2 120.2(3) . . ?
C12 C11 N2 121.1(3) . . ?
C12 C11 C10 118.7(3) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.6(3) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 N2 121.6(3) . . ?
C15 C14 C19 117.7(3) . . ?
C19 C14 N2 120.6(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 N2 120.4(3) . . ?
C21 C20 C22 119.9(3) . . ?
C22 C20 N2 119.7(3) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C23 120.1(3) . . ?
C23 C21 H21 120.0 . . ?
C20 C22 H22 120.3 . . ?
C25 C22 C20 119.5(4) . . ?
C25 C22 H22 120.3 . . ?
C21 C23 H23 120.2 . . ?
C24 C23 C21 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C22 C25 H25 119.6 . . ?
C24 C25 C22 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
O1 B00S O2 118.2(3) . . ?
O1 B00S C1 118.4(3) . . ?
O2 B00S C1 123.4(3) . . ?

_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 1.548
_oxdiff_exptl_absorpt_empirical_full_min 0.570
