# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_muv22
_database_code_depnum_ccdc_archive 'CCDC 2131105'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_muv22               
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: 
Poor resolution data has as consequence a large value of Rint. 
;
_vrf_THETM01_muv22               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
Crystals only diffracted to 1.25 A of resolution, so the data was 
trimmed accordingly
;
_vrf_PLAT201_muv22               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 5 Report
RESPONSE: 
5 atoms were refined isotropically to maximize the data/parameter 
ratio
;
_vrf_PLAT215_muv22               
;
PROBLEM: Disordered Cl1 has ADP max/min Ratio ..... 4.4 Note
RESPONSE: 
Disordered Chlorides atoms were refined over two positions. 
;
_vrf_PLAT242_muv22               
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of Pd1 Check
RESPONSE: 
Pd atoms were well localized, while bounded Chloride atoms were 
disordered over several positions.
;
_vrf_PLAT420_muv22               
;
PROBLEM: D-H Bond Without Acceptor O5 --H5A . Please Check
RESPONSE: 
Water molecules are forming hydrogen bonds with other solvent 
molecules that were account using the Mask protocol implemented 
in OLEX 2. 
;
# end Validation Reply Form



_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Cl6 Fe6 N6 O32 Pd3, 6(H2 O)'
_chemical_formula_sum            'C42 H42 Cl6 Fe6 N6 O38 Pd3'
_chemical_formula_weight         2105.81
_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 0.0033 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'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 '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      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   22.1165(4)
_cell_length_b                   22.1165(4)
_cell_length_c                   22.1165(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10818.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1855
_cell_measurement_temperature    119.6(8)
_cell_measurement_theta_max      15.7940
_cell_measurement_theta_min      3.6700
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2715
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54934
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        16.515
_diffrn_reflns_theta_max         16.515
_diffrn_reflns_theta_min         3.321
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.6(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  23.00   1.00   40.00    --  -14.89 -99.00 150.00   37
  2  ω    -84.00   7.00   1.00   40.00    --  -14.89 -57.00   0.00   91
  3  ω    -59.00  45.00   1.00   40.00    --  -14.89  19.00  90.00  104
  4  ω    -74.00 -38.00   1.00   40.00    --  -14.89 127.00 -22.20   36
  5  ω    -79.00   7.00   1.00   40.00    --  -14.89 -57.00-120.00   86
  6  ω      8.00  76.00   1.00   40.00    --   15.67-129.00 -35.56   68
  7  ω    -53.00  32.00   1.00   40.00    --   15.67 -57.00-120.00   85
  8  ω    -10.00  88.00   1.00   40.00    --   15.67  38.00-180.00   98
  9  ω    -54.00  46.00   1.00   40.00    --   15.67 -77.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0291090000
_diffrn_orient_matrix_UB_12      0.0041425000
_diffrn_orient_matrix_UB_13      0.0128225000
_diffrn_orient_matrix_UB_21      0.0134653000
_diffrn_orient_matrix_UB_22      -0.0079250000
_diffrn_orient_matrix_UB_23      -0.0280029000
_diffrn_orient_matrix_UB_31      -0.0004456000
_diffrn_orient_matrix_UB_32      0.0307997000
_diffrn_orient_matrix_UB_33      -0.0089246000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                435
_reflns_number_total             544
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         544
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.126
_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)+(0.0831P)²+46.9800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Fe1-H4A \\sim Fe1-H4B
 with sigma of 0.02
3. Others
 Fixed Sof: H4A(0.5) H4B(0.5) Cl2(0.25) Cl1(0.25)
4.a Riding coordinates:
 O4(H4A,H4B), O5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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
Pd1 Pd 0.17216(11) 0.500000 0.500000 0.0645(11) Uani 1 4 d S T P . .
Fe1 Fe 0.18899(7) 0.31101(7) 0.250000 0.0341(11) Uani 1 2 d DS T P . .
O3 O 0.2404(3) 0.2445(4) 0.3837(3) 0.041(2) Uani 1 1 d . . . . .
O1 O 0.250000 0.250000 0.250000 0.018(4) Uani 1 6 d S T P . .
O2 O 0.1906(3) 0.3225(3) 0.3412(3) 0.038(2) Uani 1 1 d . . . . .
O4 O 0.1226(3) 0.3774(3) 0.250000 0.053(3) Uani 1 2 d S T P . .
H4A H 0.131098 0.412360 0.267400 0.080 Uiso 0.5 1 d DR U P . .
H4B H 0.085818 0.382590 0.236840 0.080 Uiso 0.5 1 d DR U P . .
N1 N 0.1759(6) 0.4116(6) 0.500000 0.050(4) Uiso 1 2 d S . P . .
Cl2 Cl 0.0893(7) 0.500000 0.4456(8) 0.165(7) Uani 0.5 2 d S T P . .
C1 C 0.2110(6) 0.2942(7) 0.3843(6) 0.033(4) Uiso 1 1 d . . . . .
C2 C 0.2033(5) 0.3212(5) 0.4463(5) 0.034(4) Uiso 1 1 d . . . . .
C3 C 0.1850(5) 0.3793(5) 0.4481(5) 0.041(4) Uiso 1 1 d . . . . .
H3 H 0.177863 0.399166 0.410645 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2139(6) 0.2896(7) 0.500000 0.034(5) Uiso 1 2 d S . P . .
H4 H 0.227402 0.248825 0.500000 0.041 Uiso 1 2 calc R U P . .
Cl1 Cl 0.2571(8) 0.500000 0.4396(10) 0.222(10) Uani 0.5 2 d S T P . .
O5 O 0.1522(12) 0.500000 0.3084(11) 0.254(12) Uiso 1 2 d S . P . .
H5A H 0.189171 0.500000 0.321340 0.382 Uiso 1 2 d R U P . .
H5B H 0.127431 0.500000 0.338990 0.382 Uiso 1 2 d R U P . .


_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
Pd1 N1 1.958(13) . ?
Pd1 N1 1.958(13) 27_565 ?
Pd1 Cl2 2.191(15) . ?
Pd1 Cl2 2.191(15) 26_556 ?
Pd1 Cl1 2.304(15) 26_556 ?
Pd1 Cl1 2.304(15) . ?
Fe1 O3 2.033(7) 9 ?
Fe1 O3 2.033(7) 24 ?
Fe1 O1 1.908(2) . ?
Fe1 O2 2.033(7) . ?
Fe1 O2 2.033(7) 14 ?
Fe1 O4 2.076(10) . ?
O3 C1 1.278(13) . ?
O2 C1 1.226(13) . ?
O4 H4A 0.8841 . ?
O4 H4A 0.8842 14 ?
O4 H4B 0.8720 . ?
O4 H4B 0.8720 14 ?
N1 C3 1.367(12) 26_556 ?
N1 C3 1.367(12) . ?
Cl2 Cl2 2.40(3) 26_556 ?
C1 C2 1.506(14) . ?
C2 C3 1.347(12) . ?
C2 C4 1.398(12) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
O5 H5A 0.8668 . ?
O5 H5B 0.8693 . ?

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
N1 Pd1 N1 175.1(7) . 27_565 ?
N1 Pd1 Cl2 92.0(3) 27_565 . ?
N1 Pd1 Cl2 92.0(3) 27_565 26_556 ?
N1 Pd1 Cl2 92.0(3) . . ?
N1 Pd1 Cl2 92.0(3) . 26_556 ?
N1 Pd1 Cl1 88.0(3) 27_565 26_556 ?
N1 Pd1 Cl1 88.0(3) 27_565 . ?
N1 Pd1 Cl1 88.0(3) . . ?
N1 Pd1 Cl1 88.0(3) . 26_556 ?
Cl2 Pd1 Cl2 66.5(9) . 26_556 ?
Cl2 Pd1 Cl1 177.9(7) 26_556 . ?
Cl2 Pd1 Cl1 111.3(8) . . ?
Cl2 Pd1 Cl1 111.3(8) 26_556 26_556 ?
Cl2 Pd1 Cl1 177.9(7) . 26_556 ?
Cl1 Pd1 Cl1 70.8(12) 26_556 . ?
O3 Fe1 O3 164.8(4) 9 24 ?
O3 Fe1 O2 89.2(3) 24 . ?
O3 Fe1 O2 89.6(3) 24 14 ?
O3 Fe1 O2 89.6(3) 9 . ?
O3 Fe1 O2 89.2(3) 9 14 ?
O3 Fe1 O4 82.4(2) 9 . ?
O3 Fe1 O4 82.4(2) 24 . ?
O1 Fe1 O3 97.6(2) . 9 ?
O1 Fe1 O3 97.6(2) . 24 ?
O1 Fe1 O2 94.4(2) . 14 ?
O1 Fe1 O2 94.4(2) . . ?
O1 Fe1 O4 180.00(13) . . ?
O2 Fe1 O2 171.3(4) . 14 ?
O2 Fe1 O4 85.6(2) . . ?
O2 Fe1 O4 85.6(2) 14 . ?
C1 O3 Fe1 125.4(8) . 5 ?
Fe1 O1 Fe1 120.0 9 5 ?
Fe1 O1 Fe1 120.0 9 . ?
Fe1 O1 Fe1 120.0 5 . ?
C1 O2 Fe1 135.5(8) . . ?
Fe1 O4 H4A 117.9 . . ?
Fe1 O4 H4A 117.949(1) . 14 ?
Fe1 O4 H4B 138.9 . . ?
Fe1 O4 H4B 138.885(3) . 14 ?
H4A O4 H4A 124.1 . 14 ?
H4A O4 H4B 103.2 14 14 ?
H4A O4 H4B 103.2 . . ?
H4A O4 H4B 20.9 . 14 ?
H4B O4 H4A 20.9 . 14 ?
H4B O4 H4B 82.2 . 14 ?
C3 N1 Pd1 121.9(7) . . ?
C3 N1 Pd1 121.9(7) 26_556 . ?
C3 N1 C3 114.3(14) 26_556 . ?
Pd1 Cl2 Cl2 56.7(5) . 26_556 ?
O3 C1 C2 114.1(12) . . ?
O2 C1 O3 128.3(12) . . ?
O2 C1 C2 117.6(12) . . ?
C3 C2 C1 116.0(11) . . ?
C3 C2 C4 120.2(11) . . ?
C4 C2 C1 123.8(11) . . ?
N1 C3 H3 117.8 . . ?
C2 C3 N1 124.5(12) . . ?
C2 C3 H3 117.8 . . ?
C2 C4 C2 116.3(15) . 26_556 ?
C2 C4 H4 121.9 . . ?
C2 C4 H4 121.9 26_556 . ?
H5A O5 H5B 109.8 . . ?

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
Pd1 N1 C3 C2 162.1(9) . . . . ?
Fe1 O3 C1 O2 -11.4(18) 5 . . . ?
Fe1 O3 C1 C2 171.1(6) 5 . . . ?
Fe1 O2 C1 O3 1(2) . . . . ?
Fe1 O2 C1 C2 178.0(6) . . . . ?
O3 C1 C2 C3 165.7(10) . . . . ?
O3 C1 C2 C4 -14.6(16) . . . . ?
O2 C1 C2 C3 -12.1(15) . . . . ?
O2 C1 C2 C4 167.6(12) . . . . ?
C1 C2 C3 N1 -179.6(11) . . . . ?
C1 C2 C4 C2 -178.7(8) . . . 26_556 ?
C3 N1 C3 C2 -2(2) 26_556 . . . ?
C3 C2 C4 C2 1(2) . . . 26_556 ?
C4 C2 C3 N1 0.7(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 870.7 0.0 ?
2 -0.010 -0.260 -0.268 2681.6 513.4 ?
3 0.500 0.500 0.500 870.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2019-02-20
_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 1.476
_oxdiff_exptl_absorpt_empirical_full_min 0.565
