# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_Lee-4
_database_code_depnum_ccdc_archive 'CCDC 2142456'
loop_
_audit_author_name
_audit_author_address
'Ha Jin Lee'
;Yeungnam University
South Korea
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
8-(5-Fluoro-2-hydroxybenzoyl)-6-phenyl-11H-pyrido[2,1-b]quinazolin-11-one
_chemical_name_common            ?
_chemical_melting_point          502
_chemical_formula_moiety         'C25 H15 F N2 O3'
_chemical_formula_sum            'C25 H15 F N2 O3'
_chemical_formula_weight         410.39

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.147(6)
_cell_length_b                   11.942(10)
_cell_length_c                   12.279(13)
_cell_angle_alpha                61.56(3)
_cell_angle_beta                 87.07(3)
_cell_angle_gamma                75.58(3)
_cell_volume                     889.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6593
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      28.48

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.109
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5901
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21859
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  0.1677
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         28.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4538
_reflns_number_gt                3317
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+0.2338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4538
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1696
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.3306(2) 0.42801(12) 0.33990(11) 0.0397(3) Uani 1 1 d . . . . .
C1 C 0.2897(2) 0.50329(15) 0.38294(14) 0.0270(3) Uani 1 1 d . . . . .
C2 C 0.2477(2) 0.64381(15) 0.31448(14) 0.0262(3) Uani 1 1 d . . . . .
C3 C 0.2444(3) 0.70490(17) 0.18464(15) 0.0339(4) Uani 1 1 d . . . . .
H3 H 0.2701 0.6541 0.1435 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2034(3) 0.83861(18) 0.11882(16) 0.0379(4) Uani 1 1 d . . . . .
H4 H 0.1963 0.8811 0.0315 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1720(3) 0.91269(17) 0.18149(16) 0.0361(4) Uani 1 1 d . . . . .
H5 H 0.1467 1.0049 0.1352 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1770(3) 0.85431(16) 0.30863(16) 0.0319(4) Uani 1 1 d . . . . .
H6 H 0.1576 0.9059 0.3489 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2115(2) 0.71697(15) 0.37795(14) 0.0259(3) Uani 1 1 d . . . . .
N1 N 0.2023(2) 0.66263(12) 0.50485(12) 0.0281(3) Uani 1 1 d . . . . .
C8 C 0.2292(2) 0.53620(15) 0.56916(14) 0.0252(3) Uani 1 1 d . . . . .
C9 C 0.2127(2) 0.47299(15) 0.70269(14) 0.0261(3) Uani 1 1 d . . . . .
C10 C 0.2392(2) 0.34132(15) 0.76519(14) 0.0277(3) Uani 1 1 d . . . . .
H10 H 0.2226 0.3008 0.8508 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2917(2) 0.26093(15) 0.70594(14) 0.0267(3) Uani 1 1 d . . . . .
C12 C 0.3132(2) 0.31892(15) 0.58307(15) 0.0270(3) Uani 1 1 d . . . . .
H12 H 0.3537 0.2668 0.5439 0.032 Uiso 1 1 calc R U . . .
N2 N 0.27665(19) 0.45335(12) 0.51458(11) 0.0249(3) Uani 1 1 d . . . . .
C13 C 0.1696(2) 0.55009(15) 0.77130(14) 0.0273(3) Uani 1 1 d . . . . .
C14 C 0.0312(2) 0.66863(16) 0.72825(15) 0.0315(4) Uani 1 1 d . . . . .
H14 H -0.0356 0.7068 0.6498 0.038 Uiso 1 1 calc R U . . .
C15 C -0.0101(3) 0.73187(18) 0.79966(17) 0.0361(4) Uani 1 1 d . . . . .
H15 H -0.1046 0.8126 0.7688 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0846(3) 0.67879(18) 0.91471(17) 0.0399(4) Uani 1 1 d . . . . .
H16 H 0.0549 0.7221 0.9627 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2229(3) 0.56170(18) 0.95813(17) 0.0408(4) Uani 1 1 d . . . . .
H17 H 0.2891 0.5242 1.0366 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2660(3) 0.49813(17) 0.88714(16) 0.0354(4) Uani 1 1 d . . . . .
H18 H 0.3625 0.4183 0.9179 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3372(2) 0.11605(15) 0.78502(15) 0.0283(3) Uani 1 1 d . . . . .
O2 O 0.3640(2) 0.07398(11) 0.89736(11) 0.0402(3) Uani 1 1 d . . . . .
C20 C 0.3563(2) 0.02498(15) 0.73386(14) 0.0272(3) Uani 1 1 d . . . . .
C21 C 0.4670(2) -0.10518(16) 0.80286(15) 0.0312(4) Uani 1 1 d . . . . .
C22 C 0.4868(3) -0.19280(17) 0.75561(18) 0.0372(4) Uani 1 1 d . . . . .
H22 H 0.5641 -0.2793 0.8018 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3962(3) -0.15567(17) 0.64358(18) 0.0387(4) Uani 1 1 d . . . . .
H23 H 0.4091 -0.2155 0.6127 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2864(3) -0.02871(17) 0.57794(17) 0.0351(4) Uani 1 1 d . . . . .
C25 C 0.2636(2) 0.06016(16) 0.62006(15) 0.0306(4) Uani 1 1 d . . . . .
H25 H 0.1849 0.1459 0.5725 0.037 Uiso 1 1 calc R U . . .
O3 O 0.5611(2) -0.15128(12) 0.91406(12) 0.0420(3) Uani 1 1 d . . . . .
H3A H 0.5248 -0.0969 0.9395 0.063 Uiso 1 1 calc R U . . .
F1 F 0.19678(19) 0.00851(11) 0.46704(11) 0.0518(3) Uani 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 C1 1.216(2) . ?
C1 C2 1.430(2) . ?
C1 N2 1.439(2) . ?
C2 C7 1.397(2) . ?
C2 C3 1.401(3) . ?
C3 C4 1.360(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.399(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.402(2) . ?
C6 H6 0.9400 . ?
C7 N1 1.379(2) . ?
N1 C8 1.294(2) . ?
C8 N2 1.409(2) . ?
C8 C9 1.455(3) . ?
C9 C10 1.347(2) . ?
C9 C13 1.491(2) . ?
C10 C11 1.432(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.347(3) . ?
C11 C19 1.481(2) . ?
C12 N2 1.371(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.380(2) . ?
C13 C18 1.389(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.373(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.368(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 O2 1.229(2) . ?
C19 C20 1.471(2) . ?
C20 C21 1.401(2) . ?
C20 C25 1.402(3) . ?
C21 O3 1.346(2) . ?
C21 C22 1.396(3) . ?
C22 C23 1.369(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.368(3) . ?
C23 H23 0.9400 . ?
C24 F1 1.354(2) . ?
C24 C25 1.360(3) . ?
C25 H25 0.9400 . ?
O3 H3A 0.8300 . ?

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 C1 C2 126.32(16) . . ?
O1 C1 N2 120.31(15) . . ?
C2 C1 N2 113.37(14) . . ?
C7 C2 C3 121.54(16) . . ?
C7 C2 C1 119.62(15) . . ?
C3 C2 C1 118.84(15) . . ?
C4 C3 C2 119.18(16) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.78(17) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 121.74(17) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.36(16) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
N1 C7 C2 123.96(15) . . ?
N1 C7 C6 117.68(15) . . ?
C2 C7 C6 118.34(16) . . ?
C8 N1 C7 118.06(14) . . ?
N1 C8 N2 122.21(15) . . ?
N1 C8 C9 120.94(14) . . ?
N2 C8 C9 116.85(14) . . ?
C10 C9 C8 118.69(15) . . ?
C10 C9 C13 119.65(15) . . ?
C8 C9 C13 121.65(15) . . ?
C9 C10 C11 122.34(16) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 118.97(15) . . ?
C12 C11 C19 122.68(15) . . ?
C10 C11 C19 118.12(15) . . ?
C11 C12 N2 120.58(15) . . ?
C11 C12 H12 119.7 . . ?
N2 C12 H12 119.7 . . ?
C12 N2 C8 122.40(15) . . ?
C12 N2 C1 114.99(13) . . ?
C8 N2 C1 122.60(13) . . ?
C14 C13 C18 117.71(16) . . ?
C14 C13 C9 123.28(15) . . ?
C18 C13 C9 118.94(15) . . ?
C13 C14 C15 120.55(16) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 121.24(17) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 118.77(17) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 120.43(17) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.29(17) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
O2 C19 C20 120.72(15) . . ?
O2 C19 C11 116.45(15) . . ?
C20 C19 C11 122.80(15) . . ?
C21 C20 C25 117.39(16) . . ?
C21 C20 C19 119.22(16) . . ?
C25 C20 C19 123.35(15) . . ?
O3 C21 C22 117.04(16) . . ?
O3 C21 C20 123.00(16) . . ?
C22 C21 C20 119.95(17) . . ?
C23 C22 C21 121.53(17) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 117.88(17) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
F1 C24 C25 119.26(16) . . ?
F1 C24 C23 118.09(16) . . ?
C25 C24 C23 122.64(18) . . ?
C24 C25 C20 120.58(16) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C21 O3 H3A 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 C1 C2 C7 -177.14(16) . . . . ?
N2 C1 C2 C7 3.8(2) . . . . ?
O1 C1 C2 C3 2.7(3) . . . . ?
N2 C1 C2 C3 -176.30(14) . . . . ?
C7 C2 C3 C4 -0.5(3) . . . . ?
C1 C2 C3 C4 179.61(16) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C3 C2 C7 N1 176.25(15) . . . . ?
C1 C2 C7 N1 -3.9(2) . . . . ?
C3 C2 C7 C6 -1.9(2) . . . . ?
C1 C2 C7 C6 177.94(14) . . . . ?
C5 C6 C7 N1 -175.63(15) . . . . ?
C5 C6 C7 C2 2.7(2) . . . . ?
C2 C7 N1 C8 0.1(2) . . . . ?
C6 C7 N1 C8 178.35(14) . . . . ?
C7 N1 C8 N2 3.3(2) . . . . ?
C7 N1 C8 C9 -177.14(14) . . . . ?
N1 C8 C9 C10 179.02(15) . . . . ?
N2 C8 C9 C10 -1.4(2) . . . . ?
N1 C8 C9 C13 -1.7(2) . . . . ?
N2 C8 C9 C13 177.96(14) . . . . ?
C8 C9 C10 C11 2.9(2) . . . . ?
C13 C9 C10 C11 -176.39(14) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C9 C10 C11 C19 173.78(15) . . . . ?
C10 C11 C12 N2 -3.0(2) . . . . ?
C19 C11 C12 N2 -177.34(14) . . . . ?
C11 C12 N2 C8 4.7(2) . . . . ?
C11 C12 N2 C1 -175.11(14) . . . . ?
N1 C8 N2 C12 177.22(14) . . . . ?
C9 C8 N2 C12 -2.4(2) . . . . ?
N1 C8 N2 C1 -3.0(2) . . . . ?
C9 C8 N2 C1 177.36(13) . . . . ?
O1 C1 N2 C12 0.0(2) . . . . ?
C2 C1 N2 C12 179.09(13) . . . . ?
O1 C1 N2 C8 -179.80(15) . . . . ?
C2 C1 N2 C8 -0.7(2) . . . . ?
C10 C9 C13 C14 -137.19(18) . . . . ?
C8 C9 C13 C14 43.5(2) . . . . ?
C10 C9 C13 C18 39.7(2) . . . . ?
C8 C9 C13 C18 -139.64(17) . . . . ?
C18 C13 C14 C15 -0.7(3) . . . . ?
C9 C13 C14 C15 176.24(16) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C13 -0.7(3) . . . . ?
C14 C13 C18 C17 1.1(3) . . . . ?
C9 C13 C18 C17 -175.96(17) . . . . ?
C12 C11 C19 O2 160.47(17) . . . . ?
C10 C11 C19 O2 -13.9(2) . . . . ?
C12 C11 C19 C20 -17.6(3) . . . . ?
C10 C11 C19 C20 168.00(15) . . . . ?
O2 C19 C20 C21 -22.0(2) . . . . ?
C11 C19 C20 C21 156.03(16) . . . . ?
O2 C19 C20 C25 155.81(17) . . . . ?
C11 C19 C20 C25 -26.2(3) . . . . ?
C25 C20 C21 O3 -179.22(16) . . . . ?
C19 C20 C21 O3 -1.3(3) . . . . ?
C25 C20 C21 C22 2.1(2) . . . . ?
C19 C20 C21 C22 -179.92(15) . . . . ?
O3 C21 C22 C23 179.68(17) . . . . ?
C20 C21 C22 C23 -1.6(3) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C23 C24 F1 179.91(16) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
F1 C24 C25 C20 -179.27(16) . . . . ?
C23 C24 C25 C20 1.1(3) . . . . ?
C21 C20 C25 C24 -1.9(3) . . . . ?
C19 C20 C25 C24 -179.76(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O2 0.83 2.35 2.985(3) 134.1 2_657
O3 H3A O2 0.83 1.91 2.623(3) 143.7 .

_refine_diff_density_max         0.268
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/EtOAc'
