# 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_SS45
_database_code_depnum_ccdc_archive 'CCDC 2233544'
_audit_update_record             
;
2022-12-30 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2022-12-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C19 H14 O4'
_chemical_formula_sum            'C19 H14 O4'
_chemical_formula_weight         306.320
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.5674(6)
_cell_length_b                   9.4995(7)
_cell_length_c                   9.9500(7)
_cell_angle_alpha                85.100(6)
_cell_angle_beta                 81.305(6)
_cell_angle_gamma                68.735(7)
_cell_volume                     745.57(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3092
_cell_measurement_theta_max      28.8090
_cell_measurement_theta_min      3.7130
_exptl_crystal_description       block
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             320.224
_diffrn_ambient_temperature      293(2)
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.8840
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6876
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.8840
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         3.05
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.8840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  50.00   1.00   50.00    --   18.09 -81.00-110.00   94
  2  ω    -15.00  10.00   1.00   50.00    --  -19.42 -81.00-110.00   25
  3  ω    -51.00 -19.00   1.00   50.00    --  -19.42  81.00  12.00   32
  4  ω    -50.00  37.00   1.00   50.00    --   18.09 -57.00   0.00   87
  5  ω    -52.00  46.00   1.00   50.00    --   18.09 -77.00 150.00   98
  6  ω    -11.00  18.00   1.00   50.00    --   18.09  77.00 150.00   29
  7  ω    -41.00  48.00   1.00   50.00    --  -19.42  57.00 120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0663301000
_diffrn_orient_matrix_UB_12      0.0178886000
_diffrn_orient_matrix_UB_13      -0.0406487000
_diffrn_orient_matrix_UB_21      -0.0400347000
_diffrn_orient_matrix_UB_22      -0.0408175000
_diffrn_orient_matrix_UB_23      0.0469237000
_diffrn_orient_matrix_UB_31      -0.0449938000
_diffrn_orient_matrix_UB_32      0.0666384000
_diffrn_orient_matrix_UB_33      0.0367718000
_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         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2696
_reflns_number_total             3484
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.2762
_refine_diff_density_min         -0.2872
_refine_diff_density_rms         0.0618
_refine_ls_d_res_high            0.7344
_refine_ls_d_res_low             6.6877
_refine_ls_extinction_coef       0.033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0415
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.0415
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+0.4378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1533
_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:
 C009(H009)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00a,H00e), C00I(H00g,H00i)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00H(H00H), C00J(H00J), C00C(H00C), C00F(H00F), C00M(H00M),
 C00N(H00N), C00L(H00L), C00D(H00D)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O001 O 0.02303(17) 0.26627(15) 0.69830(14) 0.0479(4) Uani 1.000000 .
O002 O 0.1267(2) 0.1676(2) 0.99832(16) 0.0703(5) Uani 1.000000 .
C003 C 0.1035(2) 0.3713(2) 0.67959(19) 0.0408(4) Uani 1.000000 .
O004 O 0.3606(3) 0.2875(3) 0.35054(19) 0.0990(8) Uani 1.000000 .
O005 O 0.2642(4) -0.0712(2) 0.5216(2) 0.1076(9) Uani 1.000000 .
C006 C 0.3926(3) 0.1781(2) 0.90651(18) 0.0435(4) Uani 1.000000 .
C007 C 0.2137(2) 0.3797(2) 0.56300(19) 0.0429(4) Uani 1.000000 .
C008 C 0.1278(3) 0.1130(2) 0.6865(2) 0.0471(5) Uani 1.000000 .
C009 C 0.2440(3) 0.0358(2) 0.7948(2) 0.0472(5) Uani 1.000000 .
C00A C 0.2455(3) 0.1298(2) 0.90870(19) 0.0472(5) Uani 1.000000 .
C00B C 0.0680(3) 0.4710(2) 0.7831(2) 0.0514(5) Uani 1.000000 .
C00C C 0.2909(3) 0.4871(2) 0.5579(2) 0.0535(5) Uani 1.000000 .
C00D C 0.4064(3) 0.2449(3) 1.0217(2) 0.0544(5) Uani 1.000000 .
C00E C 0.2523(3) 0.2837(3) 0.4420(2) 0.0539(5) Uani 1.000000 .
C00F C 0.5103(3) 0.1673(3) 0.7918(2) 0.0514(5) Uani 1.000000 .
C00G C 0.0866(3) 0.0040(3) 0.7909(2) 0.0581(6) Uani 1.000000 .
C00H C 0.1464(3) 0.5754(2) 0.7754(2) 0.0595(6) Uani 1.000000 .
C00I C 0.1549(3) 0.1814(3) 0.4344(2) 0.0588(6) Uani 1.000000 .
C00J C 0.2608(3) 0.5822(3) 0.6632(3) 0.0601(6) Uani 1.000000 .
C00K C 0.1890(3) 0.0609(3) 0.5450(2) 0.0610(6) Uani 1.000000 .
C00L C 0.5355(3) 0.2983(3) 1.0210(3) 0.0666(7) Uani 1.000000 .
C00M C 0.6378(3) 0.2236(3) 0.7911(3) 0.0664(7) Uani 1.000000 .
C00N C 0.6507(3) 0.2884(3) 0.9061(3) 0.0725(7) Uani 1.000000 .
H00B H -0.0094(3) 0.4674(2) 0.8585(2) 0.0616(6) Uiso 1.000000 R
H00H H 0.1224(3) 0.6415(2) 0.8458(2) 0.0714(7) Uiso 1.000000 R
H00J H 0.3167(3) 0.6504(3) 0.6590(3) 0.0721(7) Uiso 1.000000 R
H00C H 0.3647(3) 0.4945(2) 0.4812(2) 0.0642(6) Uiso 1.000000 R
H00F H 0.5031(3) 0.1217(3) 0.7150(2) 0.0617(6) Uiso 1.000000 R
H00M H 0.7150(3) 0.2181(3) 0.7133(3) 0.0797(8) Uiso 1.000000 R
H00N H 0.7374(3) 0.3255(3) 0.9061(3) 0.0870(9) Uiso 1.000000 R
H00L H 0.5453(3) 0.3413(3) 1.0984(3) 0.0799(8) Uiso 1.000000 R
H00D H 0.3280(3) 0.2532(3) 1.0991(2) 0.0653(7) Uiso 1.000000 R
H009 H 0.3509(3) -0.0442(2) 0.7640(2) 0.0566(6) Uiso 1.000000 R
H00a H -0.0066(3) 0.0449(3) 0.8620(2) 0.0698(7) Uiso 1.000000 R
H00e H 0.0987(3) -0.0943(3) 0.7606(2) 0.0698(7) Uiso 1.000000 R
H00g H 0.0350(3) 0.2405(3) 0.4431(2) 0.0706(7) Uiso 1.000000 R
H00i H 0.1870(3) 0.1347(3) 0.3466(2) 0.0706(7) Uiso 1.000000 R


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
O001 C003 1.391(2) . ?
O001 C008 1.411(2) . ?
O002 C00A 1.215(2) . ?
C003 C007 1.397(3) . ?
C003 C00B 1.383(3) . ?
O004 C00E 1.206(3) . ?
O005 C00K 1.210(3) . ?
C006 C00A 1.486(3) . ?
C006 C00D 1.396(3) . ?
C006 C00F 1.388(3) . ?
C007 C00C 1.397(3) . ?
C007 C00E 1.496(3) . ?
C008 C009 1.533(3) . ?
C008 C00G 1.498(3) . ?
C008 C00K 1.487(3) . ?
C009 C00A 1.506(3) . ?
C009 C00G 1.492(3) . ?
C009 H009 0.9800 . ?
C00B C00H 1.377(3) . ?
C00B H00B 0.9300 . ?
C00C C00J 1.376(3) . ?
C00C H00C 0.9300 . ?
C00D C00L 1.373(3) . ?
C00D H00D 0.9300 . ?
C00E C00I 1.506(3) . ?
C00F C00M 1.379(3) . ?
C00F H00F 0.9300 . ?
C00G H00a 0.9700 . ?
C00G H00e 0.9700 . ?
C00H C00J 1.384(3) . ?
C00H H00H 0.9300 . ?
C00I C00K 1.498(3) . ?
C00I H00g 0.9700 . ?
C00I H00i 0.9700 . ?
C00J H00J 0.9300 . ?
C00L C00N 1.378(4) . ?
C00L H00L 0.9300 . ?
C00M C00N 1.382(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 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
C008 O001 C003 116.52(15) . . ?
C007 C003 O001 123.07(17) . . ?
C00B C003 O001 116.50(17) . . ?
C00B C003 C007 120.43(18) . . ?
C00D C006 C00A 118.37(18) . . ?
C00F C006 C00A 122.34(18) . . ?
C00F C006 C00D 119.2(2) . . ?
C00C C007 C003 117.73(18) . . ?
C00E C007 C003 124.60(18) . . ?
C00E C007 C00C 117.67(18) . . ?
C009 C008 O001 119.76(16) . . ?
C00G C008 O001 116.63(18) . . ?
C00G C008 C009 58.94(14) . . ?
C00K C008 O001 115.32(18) . . ?
C00K C008 C009 117.00(19) . . ?
C00K C008 C00G 117.57(18) . . ?
C00A C009 C008 117.93(17) . . ?
C00G C009 C008 59.38(14) . . ?
C00G C009 C00A 117.40(18) . . ?
H009 C009 C008 116.63(11) . . ?
H009 C009 C00A 116.63(12) . . ?
H009 C009 C00G 116.63(12) . . ?
C006 C00A O002 121.23(19) . . ?
C009 C00A O002 120.2(2) . . ?
C009 C00A C006 118.59(17) . . ?
C00H C00B C003 120.46(19) . . ?
H00B C00B C003 119.77(12) . . ?
H00B C00B C00H 119.77(13) . . ?
C00J C00C C007 121.9(2) . . ?
H00C C00C C007 119.07(12) . . ?
H00C C00C C00J 119.07(13) . . ?
C00L C00D C006 120.1(2) . . ?
H00D C00D C006 119.95(13) . . ?
H00D C00D C00L 119.95(13) . . ?
C007 C00E O004 120.7(2) . . ?
C00I C00E O004 119.7(2) . . ?
C00I C00E C007 119.65(18) . . ?
C00M C00F C006 120.4(2) . . ?
H00F C00F C006 119.81(12) . . ?
H00F C00F C00M 119.81(13) . . ?
C009 C00G C008 61.68(14) . . ?
H00a C00G C008 117.60(13) . . ?
H00a C00G C009 117.60(12) . . ?
H00e C00G C008 117.60(12) . . ?
H00e C00G C009 117.60(12) . . ?
H00e C00G H00a 114.7 . . ?
C00J C00H C00B 120.2(2) . . ?
H00H C00H C00B 119.91(13) . . ?
H00H C00H C00J 119.91(13) . . ?
C00K C00I C00E 110.81(19) . . ?
H00g C00I C00E 109.48(13) . . ?
H00g C00I C00K 109.48(14) . . ?
H00i C00I C00E 109.48(11) . . ?
H00i C00I C00K 109.48(12) . . ?
H00i C00I H00g 108.1 . . ?
C00H C00J C00C 119.2(2) . . ?
H00J C00J C00C 120.38(13) . . ?
H00J C00J C00H 120.38(13) . . ?
C008 C00K O005 121.4(2) . . ?
C00I C00K O005 122.3(2) . . ?
C00I C00K C008 116.3(2) . . ?
C00N C00L C00D 120.3(2) . . ?
H00L C00L C00D 119.86(13) . . ?
H00L C00L C00N 119.86(15) . . ?
C00N C00M C00F 119.8(2) . . ?
H00M C00M C00F 120.09(13) . . ?
H00M C00M C00N 120.09(15) . . ?
C00M C00N C00L 120.2(2) . . ?
H00N C00N C00L 119.88(15) . . ?
H00N C00N C00M 119.88(15) . . ?

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
O001 C003 C007 C00C -178.07(19) . . . . ?
O001 C003 C007 C00E 3.2(2) . . . . ?
O001 C003 C00B C00H 177.77(18) . . . . ?
O001 C008 C009 C00A -2.0(2) . . . . ?
O001 C008 C009 C00G 105.0(3) . . . . ?
O001 C008 C00G C009 -110.3(3) . . . . ?
O001 C008 C00K O005 -171.9(2) . . . . ?
O001 C008 C00K C00I 9.2(2) . . . . ?
O002 C00A C006 C00D 11.3(3) . . . . ?
O002 C00A C006 C00F -164.8(2) . . . . ?
O002 C00A C009 C008 73.3(2) . . . . ?
O002 C00A C009 C00G 5.3(2) . . . . ?
C003 C007 C00C C00J -0.0(2) . . . . ?
C003 C007 C00E O004 -173.0(3) . . . . ?
C003 C007 C00E C00I 7.0(2) . . . . ?
C003 C00B C00H C00J 0.5(3) . . . . ?
O004 C00E C007 C00C 8.2(3) . . . . ?
O004 C00E C00I C00K 115.4(3) . . . . ?
O005 C00K C008 C009 39.1(3) . . . . ?
O005 C00K C008 C00G -28.1(3) . . . . ?
O005 C00K C00I C00E -112.8(3) . . . . ?
C006 C00A C009 C008 -105.09(19) . . . . ?
C006 C00A C009 C00G -173.10(18) . . . . ?
C006 C00D C00L C00N 1.0(3) . . . . ?
C006 C00F C00M C00N 1.4(3) . . . . ?
C007 C00C C00J C00H -2.3(3) . . . . ?
C007 C00E C00I C00K -64.6(2) . . . . ?
C008 C00G C009 C00A 107.84(15) . . . . ?
C008 C00K C00I C00E 66.2(2) . . . . ?
C00B C00H C00J C00C 2.1(3) . . . . ?
C00D C00L C00N C00M -0.5(3) . . . . ?
C00F C00M C00N C00L -0.7(3) . . . . ?


_olex2_date_sample_data_collection 2022-12-29
_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 3.874
_oxdiff_exptl_absorpt_empirical_full_min 0.488
####################################################################### 
# 
# 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_MP1
_database_code_depnum_ccdc_archive 'CCDC 2239029'
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C22 H18 O3'
_chemical_formula_sum            'C22 H18 O3'
_chemical_formula_weight         330.386
_chemical_oxdiff_formula         'C22 H18 O3'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   11.8421(3)
_cell_length_b                   14.4124(5)
_cell_length_c                   20.4372(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.814(3)
_cell_angle_gamma                90
_cell_volume                     3414.19(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4145
_cell_measurement_theta_max      70.4480
_cell_measurement_theta_min      4.4170
_exptl_crystal_description       block
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1396.638
_diffrn_ambient_temperature      293(2)
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9794
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12340
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9794
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         71.66
_diffrn_reflns_theta_min         4.42
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9794
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  14.00   1.00   11.00    --    0.00  91.00 178.00   49
  2  ω     -5.00  21.00   1.00   11.00    --    0.00 -91.00  64.00   26
  3  ω     16.00  91.00   1.00   11.00    --   54.00 -91.00  64.00   75
  4  ω    115.00 141.00   1.00   11.00    --  108.00  91.00 178.00   26
  5  ω     39.00 146.00   1.00   11.00    --  108.00 -91.00  64.00  107
  6  ω    -62.00 -32.00   1.00   11.00    --    0.00 -77.00   0.00   30
  7  ω    -25.00  26.00   1.00   11.00    --    0.00 -77.00   0.00   51
  8  ω     23.00  63.00   1.00   11.00    --    0.00  57.00 -90.00   40
  9  ω     25.00 121.00   1.00   11.00    --   54.00  77.00 -30.00   96
 10  ω     38.00 103.00   1.00   11.00    --   54.00-125.00 -60.00   65
 11  ω     44.00 112.00   1.00   11.00    --   54.00  57.00 120.00   68
 12  ω     42.00 118.00   1.00   11.00    --   54.00  38.00 -90.00   76
 13  ω     39.00 110.00   1.00   11.00    --   54.00  57.00  30.00   71
 14  ω     34.00  60.00   1.00   11.00    --   54.00-125.00-180.00   26
 15  ω      4.00  47.00   1.00   11.00    --   54.00 -99.00-150.00   43
 16  ω     74.00 168.00   1.00   11.00    --  108.00  25.00-120.00   94
 17  ω    151.00 176.00   1.00   11.00    --  108.00  63.00   0.00   25
 18  ω    141.00 171.00   1.00   11.00    --  108.00 111.00  90.00   30
 19  ω     66.00 106.00   1.00   11.00    --  108.00-111.00 -60.00   40
 20  ω    110.00 136.00   1.00   11.00    --  108.00 -25.00  30.00   26
 21  ω     41.00 124.00   1.00   11.00    --  108.00 -50.00  30.00   83
 22  ω     74.00 176.00   1.00   11.00    --  108.00  25.00 -60.00  102
 23  ω    153.00 178.00   1.00   11.00    --  108.00 111.00  60.00   25
 24  ω     84.00 153.00   1.00   11.00    --  108.00  77.00 150.00   69
 25  ω     46.00 110.00   1.00   11.00    --  108.00-111.00-120.00   64
 26  ω     56.00 113.00   1.00   11.00    --  108.00-111.00  30.00   57
 27  ω     45.00 117.00   1.00   11.00    --  108.00 -38.00 -60.00   72
 28  ω     40.00  81.00   1.00   11.00    --  108.00-111.00 -90.00   41
 29  ω     45.00  83.00   1.00   11.00    --  108.00 -25.00  30.00   38
 30  ω     44.00 133.00   1.00   11.00    --  108.00 -38.00-150.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1153684000
_diffrn_orient_matrix_UB_12      0.0427887000
_diffrn_orient_matrix_UB_13      0.0358780000
_diffrn_orient_matrix_UB_21      -0.0033853000
_diffrn_orient_matrix_UB_22      0.0669543000
_diffrn_orient_matrix_UB_23      -0.0590969000
_diffrn_orient_matrix_UB_31      -0.0659159000
_diffrn_orient_matrix_UB_32      0.0714469000
_diffrn_orient_matrix_UB_33      0.0339876000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                2308
_reflns_number_total             3284
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3462
_refine_diff_density_min         -0.2904
_refine_diff_density_rms         0.0872
_refine_ls_d_res_high            0.8122
_refine_ls_d_res_low             10.0021
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0358
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.0358
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1255P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2176
_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 Secondary CH2 refined with riding coordinates:
 C00N(H00b,H00c)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00H(H00H), C00M(H00M), C00L(H00L), C00F(H00F),
 C00G(H00G), C00K(H00K), C00J(H00J), C00D(H00D)
2.c Idealised Me refined as rotating group:
 C00O(H00e,H00i,H00n), C00P(H00o,H00p,H00q)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O001 O 0.49601(13) 0.49487(10) 0.64689(8) 0.0580(5) Uani 1.000000 .
O002 O 0.31826(14) 0.72495(11) 0.36799(8) 0.0628(5) Uani 1.000000 .
O003 O 0.50096(16) 0.76908(14) 0.37502(11) 0.0829(7) Uani 1.000000 .
C004 C 0.56347(17) 0.61683(14) 0.55577(11) 0.0499(6) Uani 1.000000 .
C005 C 0.44526(18) 0.58517(14) 0.54917(11) 0.0503(6) Uani 1.000000 .
C006 C 0.61047(18) 0.52216(15) 0.65554(11) 0.0523(6) Uani 1.000000 .
C007 C 0.64806(18) 0.58308(15) 0.61160(11) 0.0507(6) Uani 1.000000 .
C008 C 0.38016(19) 0.62439(14) 0.48870(12) 0.0534(6) Uani 1.000000 .
C009 C 0.30065(19) 0.48965(15) 0.59637(12) 0.0528(6) Uani 1.000000 .
C00A C 0.56835(18) 0.67326(15) 0.50312(11) 0.0534(6) Uani 1.000000 .
C00B C 0.45465(18) 0.67708(15) 0.46117(12) 0.0529(6) Uani 1.000000 .
C00C C 0.41449(19) 0.52703(15) 0.59511(11) 0.0533(6) Uani 1.000000 .
C00D C 0.2880(2) 0.39845(16) 0.61765(12) 0.0584(6) Uani 1.000000 .
C00E C 0.4293(2) 0.72809(16) 0.39781(13) 0.0568(6) Uani 1.000000 .
C00F C 0.76554(19) 0.60625(17) 0.62536(13) 0.0596(6) Uani 1.000000 .
C00G C 0.2025(2) 0.54284(17) 0.57708(12) 0.0607(6) Uani 1.000000 .
C00H C 0.6837(2) 0.48510(16) 0.71055(13) 0.0627(7) Uani 1.000000 .
C00I C 0.0814(2) 0.41620(18) 0.59660(13) 0.0638(7) Uani 1.000000 .
C00J C 0.1798(2) 0.36308(17) 0.61683(13) 0.0622(7) Uani 1.000000 .
C00K C 0.0944(2) 0.50716(18) 0.57732(14) 0.0655(7) Uani 1.000000 .
C00L C 0.8396(2) 0.56949(18) 0.68004(13) 0.0661(7) Uani 1.000000 .
C00M C 0.7985(2) 0.50968(17) 0.72277(14) 0.0670(7) Uani 1.000000 .
C00N C 0.2891(2) 0.77274(18) 0.30438(14) 0.0684(7) Uani 1.000000 .
C00O C 0.1610(2) 0.7721(2) 0.28230(16) 0.0811(9) Uani 1.000000 .
C00P C -0.0368(2) 0.3762(2) 0.59459(18) 0.0888(10) Uani 1.000000 .
H008 H 0.30193(19) 0.61570(14) 0.47138(12) 0.0641(7) Uiso 1.000000 R
H00A H 0.63353(18) 0.70396(15) 0.49551(11) 0.0640(7) Uiso 1.000000 R
H00H H 0.6561(2) 0.44427(16) 0.73885(13) 0.0752(8) Uiso 1.000000 R
H00M H 0.8487(2) 0.48593(17) 0.76000(14) 0.0804(9) Uiso 1.000000 R
H00L H 0.9174(2) 0.58490(18) 0.68829(13) 0.0794(9) Uiso 1.000000 R
H00F H 0.79382(19) 0.64693(17) 0.59724(13) 0.0715(8) Uiso 1.000000 R
H00G H 0.2094(2) 0.60389(17) 0.56367(12) 0.0728(8) Uiso 1.000000 R
H00K H 0.0297(2) 0.54452(18) 0.56442(14) 0.0785(8) Uiso 1.000000 R
H00J H 0.1726(2) 0.30205(17) 0.63018(13) 0.0746(8) Uiso 1.000000 R
H00D H 0.3529(2) 0.36181(16) 0.63235(12) 0.0700(7) Uiso 1.000000 R
H00b H 0.3173(2) 0.83608(18) 0.30913(14) 0.0821(9) Uiso 1.000000 R
H00c H 0.3244(2) 0.74163(18) 0.27154(14) 0.0821(9) Uiso 1.000000 R
H00e H 0.1395(3) 0.8056(14) 0.2410(6) 0.1217(13) Uiso 1.000000 GR
H00i H 0.1343(3) 0.7093(2) 0.2759(11) 0.1217(13) Uiso 1.000000 GR
H00n H 0.1268(3) 0.8012(14) 0.3158(5) 0.1217(13) Uiso 1.000000 GR
H00o H -0.0477(9) 0.3225(11) 0.5662(10) 0.1332(15) Uiso 1.000000 GR
H00p H -0.0438(8) 0.3587(16) 0.6389(3) 0.1332(15) Uiso 1.000000 GR
H00q H -0.0943(2) 0.4218(6) 0.5774(12) 0.1332(15) Uiso 1.000000 GR


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
O001 C006 1.387(2) . ?
O001 C00C 1.360(3) . ?
O002 C00E 1.332(3) . ?
O002 C00N 1.449(3) . ?
O003 C00E 1.204(3) . ?
C004 C005 1.452(3) . ?
C004 C007 1.440(3) . ?
C004 C00A 1.359(3) . ?
C005 C008 1.432(3) . ?
C005 C00C 1.363(3) . ?
C006 C007 1.392(3) . ?
C006 C00H 1.379(3) . ?
C007 C00F 1.402(3) . ?
C008 C00B 1.369(3) . ?
C008 H008 0.9300 . ?
C009 C00C 1.457(3) . ?
C009 C00D 1.402(3) . ?
C009 C00G 1.381(3) . ?
C00A C00B 1.442(3) . ?
C00A H00A 0.9300 . ?
C00B C00E 1.466(3) . ?
C00D C00J 1.376(3) . ?
C00D H00D 0.9300 . ?
C00F C00L 1.377(3) . ?
C00F H00F 0.9300 . ?
C00G C00K 1.380(3) . ?
C00G H00G 0.9300 . ?
C00H C00M 1.377(3) . ?
C00H H00H 0.9300 . ?
C00I C00J 1.385(4) . ?
C00I C00K 1.386(3) . ?
C00I C00P 1.508(3) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L C00M 1.385(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N C00O 1.491(3) . ?
C00N H00b 0.9700 . ?
C00N H00c 0.9700 . ?
C00O H00e 0.9600 . ?
C00O H00i 0.9600 . ?
C00O H00n 0.9600 . ?
C00P H00o 0.9600 . ?
C00P H00p 0.9600 . ?
C00P H00q 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
C00C O001 C006 121.46(18) . . ?
C00N O002 C00E 115.23(19) . . ?
C007 C004 C005 117.9(2) . . ?
C00A C004 C005 108.11(19) . . ?
C00A C004 C007 133.9(2) . . ?
C008 C005 C004 107.13(19) . . ?
C00C C005 C004 121.2(2) . . ?
C00C C005 C008 131.7(2) . . ?
C007 C006 O001 121.98(19) . . ?
C00H C006 O001 115.4(2) . . ?
C00H C006 C007 122.6(2) . . ?
C006 C007 C004 117.49(19) . . ?
C00F C007 C004 125.4(2) . . ?
C00F C007 C006 117.1(2) . . ?
C00B C008 C005 107.17(19) . . ?
H008 C008 C005 126.42(12) . . ?
H008 C008 C00B 126.42(13) . . ?
C00D C009 C00C 120.7(2) . . ?
C00G C009 C00C 121.2(2) . . ?
C00G C009 C00D 118.2(2) . . ?
C00B C00A C004 107.92(19) . . ?
H00A C00A C004 126.04(12) . . ?
H00A C00A C00B 126.04(13) . . ?
C00A C00B C008 109.7(2) . . ?
C00E C00B C008 127.5(2) . . ?
C00E C00B C00A 122.8(2) . . ?
C005 C00C O001 119.9(2) . . ?
C009 C00C O001 111.9(2) . . ?
C009 C00C C005 128.2(2) . . ?
C00J C00D C009 120.1(2) . . ?
H00D C00D C009 119.93(13) . . ?
H00D C00D C00J 119.93(15) . . ?
O003 C00E O002 123.2(2) . . ?
C00B C00E O002 113.1(2) . . ?
C00B C00E O003 123.7(2) . . ?
C00L C00F C007 120.8(2) . . ?
H00F C00F C007 119.61(14) . . ?
H00F C00F C00L 119.61(16) . . ?
C00K C00G C009 121.3(2) . . ?
H00G C00G C009 119.37(14) . . ?
H00G C00G C00K 119.37(15) . . ?
C00M C00H C006 118.7(2) . . ?
H00H C00H C006 120.63(14) . . ?
H00H C00H C00M 120.63(15) . . ?
C00K C00I C00J 118.2(2) . . ?
C00P C00I C00J 121.1(3) . . ?
C00P C00I C00K 120.7(2) . . ?
C00I C00J C00D 121.5(2) . . ?
H00J C00J C00D 119.23(15) . . ?
H00J C00J C00I 119.23(15) . . ?
C00I C00K C00G 120.7(2) . . ?
H00K C00K C00G 119.66(15) . . ?
H00K C00K C00I 119.66(14) . . ?
C00M C00L C00F 120.3(2) . . ?
H00L C00L C00F 119.87(16) . . ?
H00L C00L C00M 119.87(14) . . ?
C00L C00M C00H 120.5(2) . . ?
H00M C00M C00H 119.76(15) . . ?
H00M C00M C00L 119.76(14) . . ?
C00O C00N O002 108.0(2) . . ?
H00b C00N O002 110.09(13) . . ?
H00b C00N C00O 110.09(15) . . ?
H00c C00N O002 110.09(14) . . ?
H00c C00N C00O 110.09(17) . . ?
H00c C00N H00b 108.4 . . ?
H00e C00O C00N 109.5 . . ?
H00i C00O C00N 109.5 . . ?
H00i C00O H00e 109.5 . . ?
H00n C00O C00N 109.5 . . ?
H00n C00O H00e 109.5 . . ?
H00n C00O H00i 109.5 . . ?
H00o C00P C00I 109.5 . . ?
H00p C00P C00I 109.5 . . ?
H00p C00P H00o 109.5 . . ?
H00q C00P C00I 109.5 . . ?
H00q C00P H00o 109.5 . . ?
H00q C00P H00p 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
O001 C006 C007 C004 -0.5(2) . . . . ?
O001 C006 C007 C00F 179.7(2) . . . . ?
O001 C006 C00H C00M -179.4(2) . . . . ?
O001 C00C C005 C004 -2.5(3) . . . . ?
O001 C00C C005 C008 175.76(19) . . . . ?
O001 C00C C009 C00D -35.8(2) . . . . ?
O001 C00C C009 C00G 143.8(2) . . . . ?
O002 C00E C00B C008 4.5(3) . . . . ?
O002 C00E C00B C00A -178.09(18) . . . . ?
O003 C00E C00B C008 -175.9(3) . . . . ?
O003 C00E C00B C00A 1.6(3) . . . . ?
C004 C005 C008 C00B -0.6(2) . . . . ?
C004 C005 C00C C009 179.4(2) . . . . ?
C004 C007 C006 C00H 179.7(2) . . . . ?
C004 C007 C00F C00L -179.5(3) . . . . ?
C004 C00A C00B C008 1.0(2) . . . . ?
C004 C00A C00B C00E -176.85(18) . . . . ?
C005 C008 C00B C00A -0.2(2) . . . . ?
C005 C008 C00B C00E 177.50(18) . . . . ?
C005 C00C C009 C00D 142.4(3) . . . . ?
C005 C00C C009 C00G -38.0(3) . . . . ?
C006 C007 C00F C00L 0.2(3) . . . . ?
C006 C00H C00M C00L -0.9(3) . . . . ?
C007 C00F C00L C00M -0.7(3) . . . . ?
C009 C00D C00J C00I -1.4(3) . . . . ?
C009 C00G C00K C00I -0.5(3) . . . . ?
C00D C00J C00I C00K -0.4(3) . . . . ?
C00D C00J C00I C00P 178.8(3) . . . . ?
C00F C00L C00M C00H 1.1(3) . . . . ?
C00G C00K C00I C00J 1.3(3) . . . . ?
C00G C00K C00I C00P -177.9(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 7.795
_oxdiff_exptl_absorpt_empirical_full_min 0.200
