# Electronic Supplementary Material (ESI) for RSC Medicinal 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_cu_ddz21062_0m
_database_code_depnum_ccdc_archive 'CCDC 2180666'
loop_
_audit_author_name
_audit_author_address
'Zhipeng Huo'
;Fudan University
China
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H21 F O5'
_chemical_formula_weight         360.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   14.3474(5)
_cell_length_b                   4.42800(10)
_cell_length_c                   14.8423(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.9050(10)
_cell_angle_gamma                90
_cell_volume                     886.60(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9729
_cell_measurement_theta_min      16.429
_cell_measurement_theta_max      140.244

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4831
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10827
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         8.214
_diffrn_reflns_theta_max         66.387
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.916
_reflns_number_total             2940
_reflns_number_gt                2817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     0.924
_reflns_Friedel_fraction_full    0.903

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0467P)²+0.0761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.037(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1168 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.08(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2940
_refine_ls_number_parameters     240
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001

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
F1 F 0.12787(10) 0.8586(4) 0.40193(10) 0.0709(5) Uani 1 1 d . . . . .
O1 O 0.56789(12) 0.7843(5) 0.81058(13) 0.0757(6) Uani 1 1 d . . . . .
O2 O 0.25842(13) 0.7024(5) 0.94241(11) 0.0679(5) Uani 1 1 d . . . . .
O3 O 0.13837(12) 0.3368(4) 0.80950(12) 0.0588(4) Uani 1 1 d . . . . .
O4 O 0.19478(10) 0.1106(4) 0.65954(11) 0.0554(4) Uani 1 1 d . . . . .
O5 O 0.16936(13) 0.6107(4) 0.25756(11) 0.0658(5) Uani 1 1 d . . . . .
C1 C 0.49268(16) 0.4326(7) 0.68067(18) 0.0620(6) Uani 1 1 d . . . . .
H1A H 0.5430 0.2761 0.6979 0.074 Uiso 1 1 calc R U . . .
H1B H 0.5028 0.5580 0.6312 0.074 Uiso 1 1 calc R U . . .
C2 C 0.49896(15) 0.6204(6) 0.76701(16) 0.0567(6) Uani 1 1 d . . . . .
C3 C 0.40719(15) 0.5740(5) 0.78795(15) 0.0517(5) Uani 1 1 d . . . . .
C4 C 0.38229(16) 0.6918(6) 0.86413(15) 0.0558(6) Uani 1 1 d . . . . .
H4 H 0.4256 0.8179 0.9094 0.067 Uiso 1 1 calc R U . . .
C5 C 0.29179(17) 0.6156(5) 0.87003(15) 0.0531(5) Uani 1 1 d . . . . .
C6 C 0.22552(16) 0.4270(5) 0.80011(15) 0.0495(5) Uani 1 1 d . . . . .
C7 C 0.25194(15) 0.3111(5) 0.72508(14) 0.0460(5) Uani 1 1 d . . . . .
C8 C 0.34397(15) 0.3872(5) 0.71898(14) 0.0465(5) Uani 1 1 d . . . . .
C9 C 0.38781(15) 0.2897(5) 0.64422(15) 0.0496(5) Uani 1 1 d . . . . .
H9 H 0.3948 0.0695 0.6468 0.060 Uiso 1 1 calc R U . . .
C10 C 0.32978(15) 0.3807(5) 0.54175(15) 0.0467(5) Uani 1 1 d . . . . .
C11 C 0.25285(15) 0.5885(5) 0.51822(15) 0.0487(5) Uani 1 1 d . . . . .
H11 H 0.2349 0.6811 0.5661 0.058 Uiso 1 1 calc R U . . .
C12 C 0.20328(15) 0.6566(5) 0.42345(15) 0.0500(5) Uani 1 1 d . . . . .
C13 C 0.22660(16) 0.5277(5) 0.34893(15) 0.0521(5) Uani 1 1 d . . . . .
C14 C 0.30492(19) 0.3282(6) 0.37276(17) 0.0604(6) Uani 1 1 d . . . . .
H14 H 0.3244 0.2424 0.3248 0.072 Uiso 1 1 calc R U . . .
C15 C 0.35495(18) 0.2543(6) 0.46771(17) 0.0586(6) Uani 1 1 d . . . . .
H15 H 0.4068 0.1162 0.4822 0.070 Uiso 1 1 calc R U . . .
C16 C 0.1864(2) 0.4518(8) 0.18109(17) 0.0741(8) Uani 1 1 d . . . . .
H16A H 0.1822 0.2358 0.1897 0.089 Uiso 1 1 calc R U . . .
H16B H 0.2519 0.4982 0.1795 0.089 Uiso 1 1 calc R U . . .
C17 C 0.1083(2) 0.5505(10) 0.08925(19) 0.0854(9) Uani 1 1 d . . . . .
H17A H 0.1160 0.4401 0.0366 0.128 Uiso 1 1 calc R U . . .
H17B H 0.1153 0.7627 0.0799 0.128 Uiso 1 1 calc R U . . .
H17C H 0.0438 0.5117 0.0928 0.128 Uiso 1 1 calc R U . . .
C18 C 0.09387(17) 0.1894(8) 0.60863(19) 0.0689(7) Uani 1 1 d . . . . .
H18A H 0.0739 0.1048 0.5453 0.103 Uiso 1 1 calc R U . . .
H18B H 0.0876 0.4052 0.6043 0.103 Uiso 1 1 calc R U . . .
H18C H 0.0524 0.1110 0.6420 0.103 Uiso 1 1 calc R U . . .
C19 C 0.06682(19) 0.5676(7) 0.8045(2) 0.0695(7) Uani 1 1 d . . . . .
H19A H 0.0593 0.6940 0.7499 0.104 Uiso 1 1 calc R U . . .
H19B H 0.0889 0.6874 0.8618 0.104 Uiso 1 1 calc R U . . .
H19C H 0.0043 0.4760 0.7984 0.104 Uiso 1 1 calc R U . . .
C20 C 0.3223(2) 0.8861(8) 1.01628(18) 0.0758(8) Uani 1 1 d . . . . .
H20A H 0.3410 1.0617 0.9885 0.114 Uiso 1 1 calc R U . . .
H20B H 0.3805 0.7735 1.0512 0.114 Uiso 1 1 calc R U . . .
H20C H 0.2884 0.9474 1.0590 0.114 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
F1 C12 1.355(2) . ?
O1 C2 1.220(3) . ?
O2 C5 1.372(3) . ?
O2 C20 1.421(3) . ?
O3 C6 1.364(3) . ?
O3 C19 1.432(3) . ?
O4 C7 1.365(2) . ?
O4 C18 1.430(3) . ?
O5 C13 1.375(3) . ?
O5 C16 1.426(3) . ?
C1 C2 1.504(4) . ?
C1 C9 1.550(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.467(3) . ?
C3 C8 1.387(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.373(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.416(3) . ?
C6 C7 1.391(3) . ?
C7 C8 1.395(3) . ?
C8 C9 1.513(3) . ?
C9 C10 1.519(3) . ?
C9 H9 0.9800 . ?
C10 C15 1.386(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.376(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(3) . ?
C13 C14 1.378(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.505(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C5 O2 C20 117.4(2) . . ?
C6 O3 C19 116.8(2) . . ?
C7 O4 C18 118.21(19) . . ?
C13 O5 C16 116.52(19) . . ?
C2 C1 C9 107.00(18) . . ?
C2 C1 H1A 110.3 . . ?
C9 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
C9 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
O1 C2 C3 126.5(2) . . ?
O1 C2 C1 125.7(2) . . ?
C3 C2 C1 107.78(19) . . ?
C8 C3 C4 122.5(2) . . ?
C8 C3 C2 109.6(2) . . ?
C4 C3 C2 127.9(2) . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
O2 C5 C4 124.8(2) . . ?
O2 C5 C6 114.37(19) . . ?
C4 C5 C6 120.8(2) . . ?
O3 C6 C7 118.86(19) . . ?
O3 C6 C5 120.52(19) . . ?
C7 C6 C5 120.41(19) . . ?
O4 C7 C6 123.32(18) . . ?
O4 C7 C8 117.58(18) . . ?
C6 C7 C8 118.99(19) . . ?
C3 C8 C7 119.46(19) . . ?
C3 C8 C9 112.38(19) . . ?
C7 C8 C9 128.15(19) . . ?
C8 C9 C10 115.84(17) . . ?
C8 C9 C1 102.96(18) . . ?
C10 C9 C1 112.17(18) . . ?
C8 C9 H9 108.5 . . ?
C10 C9 H9 108.5 . . ?
C1 C9 H9 108.5 . . ?
C15 C10 C11 117.90(19) . . ?
C15 C10 C9 119.00(18) . . ?
C11 C10 C9 123.09(19) . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
F1 C12 C11 118.61(19) . . ?
F1 C12 C13 118.36(18) . . ?
C11 C12 C13 123.03(19) . . ?
O5 C13 C14 125.9(2) . . ?
O5 C13 C12 116.90(19) . . ?
C14 C13 C12 117.2(2) . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 121.8(2) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
O5 C16 C17 107.5(2) . . ?
O5 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
O5 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 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
C9 C1 C2 O1 -174.3(2) . . . . ?
C9 C1 C2 C3 4.9(2) . . . . ?
O1 C2 C3 C8 176.1(2) . . . . ?
C1 C2 C3 C8 -3.1(3) . . . . ?
O1 C2 C3 C4 -4.0(4) . . . . ?
C1 C2 C3 C4 176.8(2) . . . . ?
C8 C3 C4 C5 0.4(3) . . . . ?
C2 C3 C4 C5 -179.5(2) . . . . ?
C20 O2 C5 C4 0.4(4) . . . . ?
C20 O2 C5 C6 178.6(2) . . . . ?
C3 C4 C5 O2 177.2(2) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C19 O3 C6 C7 -119.9(2) . . . . ?
C19 O3 C6 C5 65.3(3) . . . . ?
O2 C5 C6 O3 -2.3(3) . . . . ?
C4 C5 C6 O3 175.9(2) . . . . ?
O2 C5 C6 C7 -177.0(2) . . . . ?
C4 C5 C6 C7 1.2(3) . . . . ?
C18 O4 C7 C6 54.3(3) . . . . ?
C18 O4 C7 C8 -129.7(2) . . . . ?
O3 C6 C7 O4 0.2(3) . . . . ?
C5 C6 C7 O4 175.0(2) . . . . ?
O3 C6 C7 C8 -175.78(19) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
C2 C3 C8 C7 179.68(19) . . . . ?
C4 C3 C8 C9 180.0(2) . . . . ?
C2 C3 C8 C9 -0.1(2) . . . . ?
O4 C7 C8 C3 -175.69(18) . . . . ?
C6 C7 C8 C3 0.5(3) . . . . ?
O4 C7 C8 C9 4.0(3) . . . . ?
C6 C7 C8 C9 -179.75(19) . . . . ?
C3 C8 C9 C10 -119.7(2) . . . . ?
C7 C8 C9 C10 60.5(3) . . . . ?
C3 C8 C9 C1 3.1(2) . . . . ?
C7 C8 C9 C1 -176.7(2) . . . . ?
C2 C1 C9 C8 -4.7(2) . . . . ?
C2 C1 C9 C10 120.5(2) . . . . ?
C8 C9 C10 C15 -168.4(2) . . . . ?
C1 C9 C10 C15 73.8(3) . . . . ?
C8 C9 C10 C11 12.4(3) . . . . ?
C1 C9 C10 C11 -105.4(2) . . . . ?
C15 C10 C11 C12 1.4(3) . . . . ?
C9 C10 C11 C12 -179.4(2) . . . . ?
C10 C11 C12 F1 179.5(2) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C16 O5 C13 C14 6.9(4) . . . . ?
C16 O5 C13 C12 -173.1(2) . . . . ?
F1 C12 C13 O5 -1.4(3) . . . . ?
C11 C12 C13 O5 178.4(2) . . . . ?
F1 C12 C13 C14 178.6(2) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
O5 C13 C14 C15 -177.7(3) . . . . ?
C12 C13 C14 C15 2.3(4) . . . . ?
C13 C14 C15 C10 -1.2(4) . . . . ?
C11 C10 C15 C14 -0.7(4) . . . . ?
C9 C10 C15 C14 -179.9(2) . . . . ?
C13 O5 C16 C17 173.2(2) . . . . ?

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
C19 H19B O2 0.96 2.32 2.876(3) 116.5 .
C11 H11 O4 0.93 2.53 3.410(3) 157.4 1_565
C19 H19B O2 0.96 2.32 2.876(3) 116.5 .
C11 H11 O4 0.93 2.53 3.410(3) 157.4 1_565
C11 H11 O4 0.93 2.53 3.410(3) 157.4 1_565
C19 H19B O2 0.96 2.32 2.876(3) 116.5 .

_refine_diff_density_max         0.115
_refine_diff_density_min         -0.101
_refine_diff_density_rms         0.026

_shelxl_version_number           2013-4

