# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_afu012_c_acoet_meoh
_database_code_depnum_ccdc_archive 'CCDC 2358605'
loop_
_audit_author_name
_audit_author_address
'Tomokatsu Enda'
;Toho University
Japan
;
_audit_update_record             
;
2024-05-28 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 N2 O2'
_chemical_formula_sum            'C20 H18 N2 O2'
_chemical_formula_weight         318.36
_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'
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'

_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                   14.4437(5)
_cell_length_b                   5.5419(2)
_cell_length_c                   20.4328(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.219(3)
_cell_angle_gamma                90
_cell_volume                     1628.77(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7114
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.2510
_cell_measurement_theta_min      3.6370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24796
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.832
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00  81.00   0.50    5.00    --   -9.00  55.00-180.00  360
  2  ω    -99.00  54.00   0.50    5.00    --   -9.00  55.00  90.00  306
  3  ω     23.00  61.00   0.50    5.00    --   -9.00   0.00-180.00   76
  4  ω    -99.00  81.00   0.50    5.00    --   -9.00   0.00   0.00  360
  5  ω    -99.00 -69.00   0.50    5.00    --   -9.00  27.00-180.00   60
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0192575000
_diffrn_orient_matrix_UB_12      -0.0259986000
_diffrn_orient_matrix_UB_13      0.0299346000
_diffrn_orient_matrix_UB_21      0.0413226000
_diffrn_orient_matrix_UB_22      0.0415847000
_diffrn_orient_matrix_UB_23      0.0178550000
_diffrn_orient_matrix_UB_31      -0.0188021000
_diffrn_orient_matrix_UB_32      0.1182204000
_diffrn_orient_matrix_UB_33      0.0002722000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2825
_reflns_number_total             3743
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.291
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.028
_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)+(0.0507P)²+0.4886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C19(H19), C13(H13), C15(H15), C16(H16), C10(H10),
 C11(H11), C6(H6), C17(H17), C12(H12), C18(H18)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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
O1 O 0.25859(7) 0.8157(2) 0.73869(5) 0.0266(3) Uani 1 1 d . . . . .
O2 O 0.12491(7) 0.7689(2) 0.77737(5) 0.0283(3) Uani 1 1 d . . . . .
N2 N 0.18458(8) 0.7067(2) 0.74108(6) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.11403(9) -0.0824(2) 0.57396(7) 0.0246(3) Uani 1 1 d . . . . .
C3 C 0.23510(10) 0.4194(3) 0.66084(7) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.293195 0.500767 0.663232 0.022 Uiso 1 1 calc R U . . .
C2 C 0.21966(10) 0.2248(3) 0.61918(7) 0.0181(3) Uani 1 1 d . . . . .
C8 C 0.26893(9) 0.1768(3) 0.50430(7) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.39030(10) 0.2296(3) 0.60218(7) 0.0185(3) Uani 1 1 d . . . . .
C4 C 0.16636(10) 0.4975(3) 0.69938(7) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.13144(10) 0.1080(3) 0.61594(7) 0.0194(3) Uani 1 1 d . . . . .
C7 C 0.29471(9) 0.1316(3) 0.57762(7) 0.0184(3) Uani 1 1 d . . . . .
H7 H 0.297435 -0.047373 0.583736 0.022 Uiso 1 1 calc R U . . .
C5 C 0.08167(10) 0.3802(3) 0.69846(7) 0.0222(3) Uani 1 1 d . . . . .
H5 H 0.036259 0.432207 0.726211 0.027 Uiso 1 1 calc R U . . .
C9 C 0.21849(10) 0.3793(3) 0.48220(7) 0.0209(3) Uani 1 1 d . . . . .
H9 H 0.198521 0.491186 0.513208 0.025 Uiso 1 1 calc R U . . .
C19 C 0.43021(10) 0.4267(3) 0.57358(7) 0.0228(3) Uani 1 1 d . . . . .
H19 H 0.400092 0.496527 0.534856 0.027 Uiso 1 1 calc R U . . .
C13 C 0.29731(10) 0.0154(3) 0.45789(8) 0.0233(3) Uani 1 1 d . . . . .
H13 H 0.332382 -0.123155 0.471999 0.028 Uiso 1 1 calc R U . . .
C15 C 0.43683(10) 0.1268(3) 0.65813(7) 0.0226(3) Uani 1 1 d . . . . .
H15 H 0.411113 -0.010249 0.677747 0.027 Uiso 1 1 calc R U . . .
C16 C 0.52023(10) 0.2225(3) 0.68543(7) 0.0258(4) Uani 1 1 d . . . . .
H16 H 0.551113 0.151131 0.723673 0.031 Uiso 1 1 calc R U . . .
C10 C 0.19683(10) 0.4205(3) 0.41544(7) 0.0233(3) Uani 1 1 d . . . . .
H10 H 0.162915 0.560599 0.401077 0.028 Uiso 1 1 calc R U . . .
C11 C 0.22486(10) 0.2566(3) 0.36982(7) 0.0242(3) Uani 1 1 d . . . . .
H11 H 0.209662 0.283310 0.324183 0.029 Uiso 1 1 calc R U . . .
C6 C 0.06406(10) 0.1866(3) 0.65669(7) 0.0219(3) Uani 1 1 d . . . . .
H6 H 0.005940 0.105691 0.655460 0.026 Uiso 1 1 calc R U . . .
C17 C 0.55877(10) 0.4218(3) 0.65718(8) 0.0255(4) Uani 1 1 d . . . . .
H17 H 0.615580 0.488445 0.676179 0.031 Uiso 1 1 calc R U . . .
C12 C 0.27485(11) 0.0548(3) 0.39097(8) 0.0264(4) Uani 1 1 d . . . . .
H12 H 0.294029 -0.057661 0.359817 0.032 Uiso 1 1 calc R U . . .
C18 C 0.51374(11) 0.5229(3) 0.60100(8) 0.0260(4) Uani 1 1 d . . . . .
H18 H 0.540077 0.658521 0.581144 0.031 Uiso 1 1 calc R U . . .
C20 C 0.02485(11) -0.2042(3) 0.56592(9) 0.0309(4) Uani 1 1 d . . . . .
H20A H 0.025948 -0.327437 0.531608 0.046 Uiso 1 1 calc R U . . .
H20B H -0.024177 -0.086503 0.553264 0.046 Uiso 1 1 calc R U . . .
H20C H 0.012517 -0.280895 0.607462 0.046 Uiso 1 1 calc R U . . .
H1 H 0.1525(13) -0.099(4) 0.5415(10) 0.042(6) Uiso 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 N2 1.2328(15) . ?
O2 N2 1.2359(15) . ?
N2 C4 1.4486(19) . ?
N1 C1 1.369(2) . ?
N1 C20 1.450(2) . ?
N1 H1 0.91(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.379(2) . ?
C3 C4 1.391(2) . ?
C2 C1 1.425(2) . ?
C2 C7 1.5266(19) . ?
C8 C7 1.5311(19) . ?
C8 C9 1.391(2) . ?
C8 C13 1.392(2) . ?
C14 C7 1.526(2) . ?
C14 C19 1.389(2) . ?
C14 C15 1.394(2) . ?
C4 C5 1.384(2) . ?
C1 C6 1.406(2) . ?
C7 H7 1.0000 . ?
C5 H5 0.9500 . ?
C5 C6 1.380(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.394(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(2) . ?
C6 H6 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O1 N2 O2 122.80(12) . . ?
O1 N2 C4 118.73(12) . . ?
O2 N2 C4 118.47(12) . . ?
C1 N1 C20 122.71(14) . . ?
C1 N1 H1 116.6(13) . . ?
C20 N1 H1 117.7(12) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.59(13) . . ?
C4 C3 H3 119.7 . . ?
C3 C2 C1 118.50(13) . . ?
C3 C2 C7 121.65(12) . . ?
C1 C2 C7 119.85(13) . . ?
C9 C8 C7 121.55(13) . . ?
C9 C8 C13 118.38(13) . . ?
C13 C8 C7 120.06(13) . . ?
C19 C14 C7 122.65(13) . . ?
C19 C14 C15 118.62(13) . . ?
C15 C14 C7 118.60(13) . . ?
C3 C4 N2 118.77(13) . . ?
C5 C4 N2 119.80(13) . . ?
C5 C4 C3 121.43(14) . . ?
N1 C1 C2 119.44(14) . . ?
N1 C1 C6 120.81(13) . . ?
C6 C1 C2 119.74(13) . . ?
C2 C7 C8 111.55(11) . . ?
C2 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C14 C7 C2 111.33(12) . . ?
C14 C7 C8 113.33(11) . . ?
C14 C7 H7 106.7 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.11(14) . . ?
C6 C5 H5 120.4 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.04(14) . . ?
C10 C9 H9 119.5 . . ?
C14 C19 H19 119.7 . . ?
C14 C19 C18 120.70(14) . . ?
C18 C19 H19 119.7 . . ?
C8 C13 H13 119.6 . . ?
C8 C13 C12 120.72(14) . . ?
C12 C13 H13 119.6 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.67(14) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.30(14) . . ?
C17 C16 H16 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.86(14) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.78(14) . . ?
C12 C11 H11 120.1 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.55(13) . . ?
C5 C6 H6 119.7 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.42(14) . . ?
C18 C17 H17 120.3 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.21(14) . . ?
C11 C12 H12 119.9 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.27(15) . . ?
C17 C18 H18 119.9 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O1 N2 C4 C3 3.48(19) . . . . ?
O1 N2 C4 C5 -176.39(13) . . . . ?
O2 N2 C4 C3 -176.84(12) . . . . ?
O2 N2 C4 C5 3.29(19) . . . . ?
N2 C4 C5 C6 177.64(13) . . . . ?
N1 C1 C6 C5 -179.37(13) . . . . ?
C3 C2 C1 N1 178.72(13) . . . . ?
C3 C2 C1 C6 -2.5(2) . . . . ?
C3 C2 C7 C8 -111.84(14) . . . . ?
C3 C2 C7 C14 15.85(18) . . . . ?
C3 C4 C5 C6 -2.2(2) . . . . ?
C2 C3 C4 N2 -178.30(12) . . . . ?
C2 C3 C4 C5 1.6(2) . . . . ?
C2 C1 C6 C5 1.9(2) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C8 C13 C12 C11 0.7(2) . . . . ?
C14 C19 C18 C17 0.5(2) . . . . ?
C14 C15 C16 C17 -0.3(2) . . . . ?
C4 C3 C2 C1 0.8(2) . . . . ?
C4 C3 C2 C7 -178.49(13) . . . . ?
C4 C5 C6 C1 0.5(2) . . . . ?
C1 C2 C7 C8 68.86(16) . . . . ?
C1 C2 C7 C14 -163.46(12) . . . . ?
C7 C2 C1 N1 -2.0(2) . . . . ?
C7 C2 C1 C6 176.83(13) . . . . ?
C7 C8 C9 C10 178.90(13) . . . . ?
C7 C8 C13 C12 -179.62(14) . . . . ?
C7 C14 C19 C18 174.39(14) . . . . ?
C7 C14 C15 C16 -174.66(13) . . . . ?
C9 C8 C7 C2 33.37(18) . . . . ?
C9 C8 C7 C14 -93.22(16) . . . . ?
C9 C8 C13 C12 -0.6(2) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C19 C14 C7 C2 -98.42(16) . . . . ?
C19 C14 C7 C8 28.29(19) . . . . ?
C19 C14 C15 C16 1.3(2) . . . . ?
C13 C8 C7 C2 -147.69(13) . . . . ?
C13 C8 C7 C14 85.72(16) . . . . ?
C13 C8 C9 C10 -0.1(2) . . . . ?
C15 C14 C7 C2 77.41(16) . . . . ?
C15 C14 C7 C8 -155.88(13) . . . . ?
C15 C14 C19 C18 -1.4(2) . . . . ?
C15 C16 C17 C18 -0.7(2) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C20 N1 C1 C2 -177.45(13) . . . . ?
C20 N1 C1 C6 3.8(2) . . . . ?

_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 1.264
_oxdiff_exptl_absorpt_empirical_full_min 0.779

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate/methanol'
