# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_2860
_database_code_depnum_ccdc_archive 'CCDC 2234198'
loop_
_audit_author_name
_audit_author_address
'deng yaqi'
;east china normal university
China
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Br N3 O2'
_chemical_formula_sum            'C12 H12 Br N3 O2'
_chemical_formula_weight         310.16
_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'
Br Br -0.6763 1.2805 '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                   14.8086(2)
_cell_length_b                   9.1808(2)
_cell_length_c                   9.3863(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.2030(10)
_cell_angle_gamma                90
_cell_volume                     1266.04(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12196
_cell_measurement_temperature    297.52(10)
_cell_measurement_theta_max      74.1340
_cell_measurement_theta_min      3.0060
_shelx_estimated_absorpt_T_max   0.443
_shelx_estimated_absorpt_T_min   0.284
_exptl_absorpt_coefficient_mu    4.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26271
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         3.008
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.52(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -52.00  32.00   1.00    1.00    --    0.00 -82.00  60.00   84
  2  ω    -84.00 -57.00   1.00    1.00    --    0.00 -82.00  60.00   27
  3  ω    -44.00  24.00   1.00    1.00    --    0.00 -19.00  90.00   68
  4  ω    -88.00  19.00   1.00    1.00    --    0.00 -37.00 -30.00  107
  5  ω    -19.00  78.00   1.00    1.00    --    0.00  37.00-120.00   97
  6  ω    -85.00 -49.00   1.00    1.00    --    0.00 -19.00  90.00   36
  7  ω      9.00  76.00   1.00    1.00    --    0.00  19.00  30.00   67
  8  ω    -24.00   3.00   1.00    1.00    --    0.00  19.00  30.00   27
  9  ω    -30.00  35.00   1.00    1.00    --    0.00  82.00  90.00   65
 10  ω     41.00  66.00   1.00    1.00    --    0.00  82.00  90.00   25
 11  ω     68.00  94.00   1.00    1.00    --   95.80  74.00  51.97   26
 12  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 150.00   26
 13  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 120.00   25
 14  ω     71.00  97.00   1.00    1.00    --   95.80  61.00  30.00   26
 15  ω      6.00 128.00   1.00    1.00    --   95.80 -82.00  90.00  122
 16  ω     68.00  94.00   1.00    1.00    --   95.80  68.00 -72.90   26
 17  ω     69.00 105.00   1.00    1.00    --   95.80  65.00-112.90   36
 18  ω    126.00 179.00   1.00    1.00    --   95.80  75.00 -13.97   53
 19  ω     93.00 127.00   1.00    1.00    --   95.80 -82.00-150.00   34
 20  ω     54.00  82.00   1.00    1.00    --   95.80 -82.00-150.00   28
 21  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  30.00   25
 22  ω     63.00  94.00   1.00    1.00    --   95.80  82.00  60.00   31
 23  ω     63.00  97.00   1.00    1.00    --   95.80  82.00-180.00   34
 24  ω     65.00  96.00   1.00    1.00    --   95.80  77.00   0.00   31
 25  ω      6.00  71.00   1.00    1.00    --   95.80 -82.00  30.00   65
 26  ω     75.00 104.00   1.00    1.00    --   95.80 -82.00  30.00   29
 27  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 150.00   26
 28  ω     63.00  95.00   1.00    1.00    --   95.80  82.00-120.00   32
 29  ω     71.00 109.00   1.00    1.00    --   95.80  61.00  60.00   38
 30  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -60.00   26
 31  ω     66.00  91.00   1.00    1.00    --   95.80  75.00 -13.97   25
 32  ω     69.00  95.00   1.00    1.00    --   95.80  67.00 -29.19   26
 33  ω     20.00  48.00   1.00    1.00    --   95.80 -82.00-150.00   28
 34  ω     64.00  89.00   1.00    1.00    --   95.80  82.00 -90.00   25
 35  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  90.00   26
 36  ω     65.00  95.00   1.00    1.00    --   95.80  77.00-150.00   30
 37  ω     75.00 108.00   1.00    1.00    --   95.80  45.00-180.00   33
 38  ω    116.00 142.00   1.00    1.00    --   95.80  45.00-180.00   26
 39  ω     75.00 185.00   1.00    1.00    --   95.80  45.00 -60.00  110
 40  ω     66.00  92.00   1.00    1.00    --   95.80  77.00-180.00   26
 41  ω     64.00  90.00   1.00    1.00    --   95.80  82.00 120.00   26
 42  ω    110.00 184.00   1.00    1.00    --   95.80  82.00 120.00   74
 43  ω     37.00 127.00   1.00    1.00    --   95.80 -82.00-180.00   90
 44  ω     76.00 133.00   1.00    1.00    --   95.80  30.00 -90.00   57
 45  ω    136.00 175.00   1.00    1.00    --   95.80  30.00 -90.00   39
 46  ω     75.00 113.00   1.00    1.00    --   95.80  45.00-150.00   38
 47  ω     77.00 180.00   1.00    1.00    --   95.80  45.00  60.00  103
 48  ω     75.00 166.00   1.00    1.00    --   95.80  45.00 120.00   91
 49  ω     68.00  94.00   1.00    1.00    --   95.80  74.00  85.91   26
 50  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  60.00   25
 51  ω     63.00  89.00   1.00    1.00    --   95.80  82.00   0.00   26
 52  ω    141.00 169.00   1.00    1.00    --   95.80  45.00 150.00   28
 53  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -60.00   26
 54  ω     75.00 108.00   1.00    1.00    --   95.80  45.00 150.00   33
 55  ω     95.00 120.00   1.00    1.00    --   95.80 -61.00  30.00   25
 56  ω     72.00  98.00   1.00    1.00    --   95.80  61.00 120.00   26
 57  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -30.00   26
 58  ω     65.00  91.00   1.00    1.00    --   95.80  82.00  30.00   26
 59  ω    117.00 185.00   1.00    1.00    --   95.80  82.00  30.00   68
 60  ω     10.00 128.00   1.00    1.00    --   95.80 -82.00 -30.00  118
 61  ω     51.00  76.00   1.00    1.00    --   95.80 -61.00  30.00   25
 62  ω      9.00  44.00   1.00    1.00    --   95.80 -61.00  30.00   35
 63  ω     75.00 173.00   1.00    1.00    --   95.80  45.00 -30.00   98
 64  ω    143.00 176.00   1.00    1.00    --   95.80  74.00  51.97   33
 65  ω    142.00 167.00   1.00    1.00    --   95.80  65.00-112.90   25
 66  ω    114.00 146.00   1.00    1.00    --   95.80  38.00-118.64   32
 67  ω     79.00 104.00   1.00    1.00    --   95.80  38.00-118.64   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0630499000
_diffrn_orient_matrix_UB_12      0.0139327000
_diffrn_orient_matrix_UB_13      0.1428102000
_diffrn_orient_matrix_UB_21      0.0836219000
_diffrn_orient_matrix_UB_22      -0.0187361000
_diffrn_orient_matrix_UB_23      -0.0806084000
_diffrn_orient_matrix_UB_31      0.0041353000
_diffrn_orient_matrix_UB_32      0.1663470000
_diffrn_orient_matrix_UB_33      -0.0211199000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2012
_reflns_number_total             2253
_reflns_odcompleteness_completeness 100.00
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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         0.437
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.100
_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)+(0.0511P)²+0.7540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C5(H5), C4(H4), C8(H8)
;
_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
Br1 Br 0.81756(2) 0.20065(5) 0.47414(5) 0.0863(2) Uani 1 1 d . . . . .
O1 O 0.16111(14) 0.3974(2) 0.2809(3) 0.0757(6) Uani 1 1 d . . . . .
O2 O 0.02993(16) 0.2838(3) 0.4399(3) 0.0863(8) Uani 1 1 d . . . . .
N1 N 0.34867(16) 0.2656(3) 0.4179(3) 0.0614(6) Uani 1 1 d . . . . .
N2 N 0.26502(16) 0.2245(3) 0.3682(3) 0.0614(6) Uani 1 1 d . . . . .
N3 N 0.25887(17) 0.1090(3) 0.2832(3) 0.0745(7) Uani 1 1 d . . . . .
C6 C 0.50073(18) 0.1727(3) 0.3919(3) 0.0512(6) Uani 1 1 d . . . . .
C7 C 0.40188(19) 0.1681(3) 0.3623(3) 0.0540(6) Uani 1 1 d . . . . .
C3 C 0.6891(2) 0.1866(3) 0.4436(3) 0.0593(7) Uani 1 1 d . . . . .
C2 C 0.6483(2) 0.0738(3) 0.3630(3) 0.0605(7) Uani 1 1 d . . . . .
H2 H 0.683512 0.002587 0.325920 0.073 Uiso 1 1 calc R . . . .
C1 C 0.55463(19) 0.0677(3) 0.3380(3) 0.0576(6) Uani 1 1 d . . . . .
H1 H 0.526950 -0.008555 0.283731 0.069 Uiso 1 1 calc R . . . .
C9 C 0.1855(2) 0.3046(3) 0.3988(3) 0.0651(8) Uani 1 1 d . . . . .
H9 H 0.201191 0.363271 0.485556 0.078 Uiso 1 1 calc R . . . .
C5 C 0.5438(2) 0.2833(3) 0.4764(3) 0.0628(7) Uani 1 1 d . . . . .
H5 H 0.508905 0.352801 0.516536 0.075 Uiso 1 1 calc R . . . .
C4 C 0.6376(2) 0.2913(3) 0.5016(3) 0.0651(8) Uani 1 1 d . . . . .
H4 H 0.665737 0.366369 0.556992 0.078 Uiso 1 1 calc R . . . .
C8 C 0.3453(2) 0.0714(4) 0.2798(3) 0.0715(8) Uani 1 1 d . . . . .
H8 H 0.364812 -0.007624 0.229717 0.086 Uiso 1 1 calc R . . . .
C11 C 0.0040(2) 0.3733(4) 0.3194(4) 0.0752(9) Uani 1 1 d . . . . .
H11A H -0.050247 0.427769 0.333608 0.090 Uiso 1 1 calc R . . . .
H11B H -0.009937 0.313224 0.234415 0.090 Uiso 1 1 calc R . . . .
C12 C 0.0787(2) 0.4754(4) 0.2985(5) 0.0862(10) Uani 1 1 d . . . . .
H12A H 0.060865 0.534799 0.214131 0.103 Uiso 1 1 calc R . . . .
H12B H 0.089653 0.539689 0.380828 0.103 Uiso 1 1 calc R . . . .
C10 C 0.1095(2) 0.2040(4) 0.4205(5) 0.0829(11) Uani 1 1 d . . . . .
H10A H 0.096984 0.140489 0.337810 0.099 Uiso 1 1 calc R . . . .
H10B H 0.127097 0.143618 0.504269 0.099 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
Br1 C3 1.893(3) . ?
O1 C9 1.407(4) . ?
O1 C12 1.442(4) . ?
O2 C11 1.412(4) . ?
O2 C10 1.418(4) . ?
N1 N2 1.323(3) . ?
N1 C7 1.341(4) . ?
N2 N3 1.323(4) . ?
N2 C9 1.447(4) . ?
N3 C8 1.330(4) . ?
C6 C7 1.456(4) . ?
C6 C1 1.387(4) . ?
C6 C5 1.393(4) . ?
C7 C8 1.388(4) . ?
C3 C2 1.377(4) . ?
C3 C4 1.380(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.379(4) . ?
C1 H1 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.490(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(4) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.481(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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 O1 C12 110.4(2) . . ?
C11 O2 C10 110.2(3) . . ?
N2 N1 C7 104.0(2) . . ?
N1 N2 C9 122.3(2) . . ?
N3 N2 N1 115.6(2) . . ?
N3 N2 C9 122.1(2) . . ?
N2 N3 C8 103.2(3) . . ?
C1 C6 C7 121.4(3) . . ?
C1 C6 C5 118.1(3) . . ?
C5 C6 C7 120.5(2) . . ?
N1 C7 C6 122.1(3) . . ?
N1 C7 C8 107.5(3) . . ?
C8 C7 C6 130.3(3) . . ?
C2 C3 Br1 119.8(2) . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 Br1 119.2(2) . . ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C1 C2 H2 120.5 . . ?
C6 C1 H1 119.2 . . ?
C2 C1 C6 121.5(3) . . ?
C2 C1 H1 119.2 . . ?
O1 C9 N2 106.7(2) . . ?
O1 C9 H9 109.3 . . ?
O1 C9 C10 111.1(3) . . ?
N2 C9 H9 109.3 . . ?
N2 C9 C10 111.1(3) . . ?
C10 C9 H9 109.3 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N3 C8 C7 109.6(3) . . ?
N3 C8 H8 125.2 . . ?
C7 C8 H8 125.2 . . ?
O2 C11 H11A 109.7 . . ?
O2 C11 H11B 109.7 . . ?
O2 C11 C12 110.0(3) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
O1 C12 C11 110.9(3) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
O2 C10 C9 110.6(3) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?

_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 2.633
_oxdiff_exptl_absorpt_empirical_full_min 0.539
