# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2222239'
loop_
_audit_author_name
_audit_author_address
'Hang Peng'
;Nanchang University
China
;
_audit_update_record             
;
2022-11-25 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl5 Sb, 2(C5 H12 N O)'
_chemical_formula_sum            'C10 H24 Cl5 N2 O2 Sb'
_chemical_formula_weight         503.31
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O H Sb Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   10.1868(5)
_cell_length_b                   10.3053(4)
_cell_length_c                   18.3253(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1923.75(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4241
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.7940
_cell_measurement_theta_min      2.2250
_shelx_estimated_absorpt_T_max   0.675
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10734
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.162
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00 -27.00   0.50    3.88    --   20.00  54.00   0.00   52
  2  ω     29.00  68.00   0.50    3.88    --   20.00  54.00   0.00   78
  3  ω     72.00 110.00   0.50    3.88    --   20.00  54.00   0.00   76
  4  ω    -25.00   1.00   0.50    3.88    --   20.00  54.00  60.00   52
  5  ω     51.00  76.00   0.50    3.88    --   20.00  54.00  60.00   50
  6  ω    -74.00  99.00   0.50    3.88    --   20.00  54.00 -90.00  346
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0463303000
_diffrn_orient_matrix_UB_12      0.0425311000
_diffrn_orient_matrix_UB_13      0.0161654000
_diffrn_orient_matrix_UB_21      -0.0441719000
_diffrn_orient_matrix_UB_22      -0.0118544000
_diffrn_orient_matrix_UB_23      -0.0291935000
_diffrn_orient_matrix_UB_31      -0.0274377000
_diffrn_orient_matrix_UB_32      -0.0527613000
_diffrn_orient_matrix_UB_33      0.0196276000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.853
_reflns_number_gt                4094
_reflns_number_total             5096
_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 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 1413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C2(H2C)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B), C6(H6A,H6B), C9(H9A,H9B), C8(H8A,H8B), C10(H10A,
 H10B), C3(H3A,H3B), C5(H5A,H5B), C4(H4A,H4B), C1(H1C,H1D)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_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
Sb1 Sb -0.03038(4) 0.39760(3) 1.08545(2) 0.03648(10) Uani 1 1 d . . . . .
Cl3 Cl -0.06259(14) 0.54482(13) 0.95785(7) 0.0435(3) Uani 1 1 d . . . . .
Cl5 Cl 0.18915(15) 0.26273(14) 1.00764(8) 0.0479(4) Uani 1 1 d . . . . .
Cl4 Cl 0.13114(16) 0.55631(14) 1.11950(9) 0.0506(4) Uani 1 1 d . . . . .
Cl1 Cl 0.01856(18) 0.27602(15) 1.20033(8) 0.0583(4) Uani 1 1 d . . . . .
Cl2 Cl -0.20205(17) 0.52143(17) 1.14804(10) 0.0645(5) Uani 1 1 d . . . . .
O2 O -0.0757(4) 0.0409(4) 0.9600(2) 0.0517(11) Uani 1 1 d . . . . .
H2 H -0.143063 0.076634 0.974036 0.077 Uiso 1 1 calc R U . . .
N2 N 0.1238(4) -0.0398(4) 1.0552(2) 0.0454(12) Uani 1 1 d . . . . .
H2A H 0.208900 -0.056729 1.060588 0.054 Uiso 1 1 calc R U . . .
H2B H 0.115956 0.042987 1.041961 0.054 Uiso 1 1 calc R U . . .
O1 O -0.1379(6) 0.0891(5) 0.7705(3) 0.0756(15) Uani 1 1 d . . . . .
H1 H -0.201842 0.072915 0.796198 0.113 Uiso 1 1 calc R U . . .
N1 N 0.0051(5) 0.2693(5) 0.8596(2) 0.0629(17) Uani 1 1 d . . . . .
H1A H 0.004502 0.185752 0.872024 0.076 Uiso 1 1 calc R U . . .
H1B H 0.012244 0.315565 0.900434 0.076 Uiso 1 1 calc R U . . .
C7 C -0.0739(5) -0.0914(6) 0.9855(3) 0.0462(14) Uani 1 1 d . . . . .
H7 H -0.111248 -0.148003 0.947866 0.055 Uiso 1 1 calc R U . . .
C6 C 0.0695(6) -0.1243(6) 0.9958(3) 0.0504(16) Uani 1 1 d . . . . .
H6A H 0.078839 -0.214984 1.008988 0.061 Uiso 1 1 calc R U . . .
H6B H 0.117096 -0.109505 0.950688 0.061 Uiso 1 1 calc R U . . .
C9 C -0.0893(6) -0.0329(6) 1.1183(3) 0.0541(16) Uani 1 1 d . . . . .
H9A H -0.102146 0.059067 1.109648 0.065 Uiso 1 1 calc R U . . .
H9B H -0.133862 -0.055184 1.163315 0.065 Uiso 1 1 calc R U . . .
C8 C -0.1502(5) -0.1089(6) 1.0560(3) 0.0500(14) Uani 1 1 d . . . . .
H8A H -0.239969 -0.080122 1.048737 0.060 Uiso 1 1 calc R U . . .
H8B H -0.152414 -0.200295 1.068609 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0556(6) -0.0595(6) 1.1268(3) 0.0540(17) Uani 1 1 d . . . . .
H10A H 0.092465 -0.001494 1.163094 0.065 Uiso 1 1 calc R U . . .
H10B H 0.068707 -0.148014 1.143328 0.065 Uiso 1 1 calc R U . . .
C2 C -0.1354(7) 0.2260(6) 0.7540(3) 0.0491(15) Uani 1 1 d . . . . .
H2C H -0.217165 0.250339 0.729397 0.059 Uiso 1 1 calc R U . . .
C3 C -0.0211(7) 0.2506(6) 0.7036(3) 0.0568(17) Uani 1 1 d . . . . .
H3A H -0.022374 0.340544 0.687957 0.068 Uiso 1 1 calc R U . . .
H3B H -0.029495 0.196372 0.660616 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1223(7) 0.2951(7) 0.8125(4) 0.0620(19) Uani 1 1 d . . . . .
H5A H 0.201434 0.267722 0.837560 0.074 Uiso 1 1 calc R U . . .
H5B H 0.129116 0.387339 0.802729 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1090(7) 0.2217(8) 0.7413(4) 0.070(2) Uani 1 1 d . . . . .
H4A H 0.115288 0.129345 0.750815 0.084 Uiso 1 1 calc R U . . .
H4B H 0.180742 0.245563 0.709171 0.084 Uiso 1 1 calc R U . . .
C1 C -0.1223(7) 0.3018(6) 0.8234(3) 0.0552(17) Uani 1 1 d . . . . .
H1C H -0.125489 0.393938 0.812761 0.066 Uiso 1 1 calc R U . . .
H1D H -0.194610 0.281090 0.855780 0.066 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
Sb1 Cl3 2.8066(14) . ?
Sb1 Cl5 2.9943(16) . ?
Sb1 Cl4 2.4024(15) . ?
Sb1 Cl1 2.5001(15) . ?
Sb1 Cl2 2.4500(16) . ?
O2 H2 0.8200 . ?
O2 C7 1.442(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C6 1.500(7) . ?
N2 C10 1.499(7) . ?
O1 H1 0.8200 . ?
O1 C2 1.443(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C5 1.498(8) . ?
N1 C1 1.496(8) . ?
C7 H7 0.9800 . ?
C7 C6 1.511(8) . ?
C7 C8 1.518(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.517(8) . ?
C9 C10 1.509(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C2 H2C 0.9800 . ?
C2 C3 1.507(8) . ?
C2 C1 1.498(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.525(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.513(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 H1D 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
Cl3 Sb1 Cl5 86.64(4) . . ?
Cl4 Sb1 Cl3 85.89(5) . . ?
Cl4 Sb1 Cl5 85.88(5) . . ?
Cl4 Sb1 Cl1 89.19(6) . . ?
Cl4 Sb1 Cl2 90.72(6) . . ?
Cl1 Sb1 Cl3 174.73(6) . . ?
Cl1 Sb1 Cl5 91.12(5) . . ?
Cl2 Sb1 Cl3 91.43(5) . . ?
Cl2 Sb1 Cl5 176.21(6) . . ?
Cl2 Sb1 Cl1 90.52(6) . . ?
Sb1 Cl5 Sb1 90.12(3) . 4_466 ?
C7 O2 H2 109.5 . . ?
H2A N2 H2B 107.8 . . ?
C6 N2 H2A 109.1 . . ?
C6 N2 H2B 109.1 . . ?
C10 N2 H2A 109.1 . . ?
C10 N2 H2B 109.1 . . ?
C10 N2 C6 112.7(4) . . ?
C2 O1 H1 109.5 . . ?
H1A N1 H1B 107.7 . . ?
C5 N1 H1A 108.9 . . ?
C5 N1 H1B 108.9 . . ?
C1 N1 H1A 108.9 . . ?
C1 N1 H1B 108.9 . . ?
C1 N1 C5 113.3(4) . . ?
O2 C7 H7 109.2 . . ?
O2 C7 C6 105.4(5) . . ?
O2 C7 C8 112.5(5) . . ?
C6 C7 H7 109.2 . . ?
C6 C7 C8 111.3(5) . . ?
C8 C7 H7 109.2 . . ?
N2 C6 C7 108.5(5) . . ?
N2 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
H9A C9 H9B 107.8 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C10 C9 C8 112.6(5) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 C7 111.6(5) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N2 C10 C9 109.7(5) . . ?
N2 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O1 C2 H2C 109.4 . . ?
O1 C2 C3 107.9(5) . . ?
O1 C2 C1 109.4(5) . . ?
C3 C2 H2C 109.4 . . ?
C1 C2 H2C 109.4 . . ?
C1 C2 C3 111.3(5) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C2 C3 C4 111.2(5) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
N1 C5 C4 109.7(6) . . ?
H5A C5 H5B 108.2 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 C3 111.8(6) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N1 C1 C2 109.7(5) . . ?
N1 C1 H1C 109.7 . . ?
N1 C1 H1D 109.7 . . ?
C2 C1 H1C 109.7 . . ?
C2 C1 H1D 109.7 . . ?
H1C C1 H1D 108.2 . . ?

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
O2 C7 C6 N2 64.6(5) . . . . ?
O2 C7 C8 C9 -63.8(6) . . . . ?
O1 C2 C3 C4 -64.5(7) . . . . ?
O1 C2 C1 N1 62.6(7) . . . . ?
N1 C5 C4 C3 53.3(8) . . . . ?
C6 N2 C10 C9 -58.0(6) . . . . ?
C6 C7 C8 C9 54.1(7) . . . . ?
C8 C7 C6 N2 -57.6(7) . . . . ?
C8 C9 C10 N2 52.5(7) . . . . ?
C10 N2 C6 C7 60.5(6) . . . . ?
C10 C9 C8 C7 -51.6(7) . . . . ?
C2 C3 C4 C5 -54.1(8) . . . . ?
C3 C2 C1 N1 -56.6(7) . . . . ?
C5 N1 C1 C2 57.9(7) . . . . ?
C1 N1 C5 C4 -56.1(7) . . . . ?
C1 C2 C3 C4 55.6(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 1.532
_oxdiff_exptl_absorpt_empirical_full_min 0.827
