# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_LOH-948
_database_code_depnum_ccdc_archive 'CCDC 2082041'
loop_
_audit_author_name
_audit_author_address
Retailleau
;Institut de Chimie des Substances Naturelles CNRS
France
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H15 F I N O4 S'
_chemical_formula_sum            'C19 H15 F I N O4 S'
_chemical_formula_weight         499.28

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4116(4)
_cell_length_b                   18.7873(10)
_cell_length_c                   12.5260(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.829(5)
_cell_angle_gamma                90
_cell_volume                     1956.04(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6642
_cell_measurement_theta_min      3.9540
_cell_measurement_theta_max      29.0510

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.777
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.24081
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      air
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) mm003 X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'Dectris HPAD Pilatus3R 200K'
_diffrn_reflns_number            24947
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.646
_diffrn_reflns_theta_max         30.056
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5266
_reflns_number_gt                3919
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0321P)²+1.0040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5262
_refine_ls_number_parameters     274
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_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
C1 C 0.4378(3) 0.23417(15) 0.4440(2) 0.0426(6) Uani 1 1 d . . . . .
O2 O 0.3668(2) 0.26953(10) 0.52179(15) 0.0477(4) Uani 1 1 d . . . . .
C3 C 0.3368(3) 0.34114(15) 0.5163(2) 0.0462(6) Uani 1 1 d . . . . .
C4 C 0.3833(3) 0.37903(14) 0.4242(2) 0.0413(5) Uani 1 1 d . . . . .
C5 C 0.4544(3) 0.34301(14) 0.3453(2) 0.0404(5) Uani 1 1 d . . . . .
C6 C 0.4810(3) 0.26705(15) 0.3588(2) 0.0419(5) Uani 1 1 d . . . . .
C7 C 0.3553(4) 0.45142(16) 0.4168(3) 0.0533(7) Uani 1 1 d . . . . .
H7 H 0.308571 0.474991 0.469449 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3973(4) 0.48780(17) 0.3312(3) 0.0593(8) Uani 1 1 d . . . . .
C9 C 0.4666(4) 0.45496(18) 0.2520(3) 0.0619(8) Uani 1 1 d . . . . .
H9 H 0.494972 0.481086 0.194696 0.074 Uiso 1 1 calc R U . . .
N1 N 0.4561(3) 0.16140(12) 0.46729(19) 0.0464(5) Uani 1 1 d D . . . .
C10 C 0.4936(4) 0.38242(17) 0.2587(2) 0.0538(7) Uani 1 1 d . . . . .
H10 H 0.538644 0.359546 0.204674 0.065 Uiso 1 1 calc R U . . .
O11 O 0.2743(3) 0.36732(12) 0.58694(19) 0.0657(6) Uani 1 1 d . . . . .
F12 F 0.3695(3) 0.55899(11) 0.3247(2) 0.0904(7) Uani 1 1 d . . . . .
I13 I 0.59379(2) 0.20963(2) 0.24878(2) 0.05617(10) Uani 1 1 d . . . . .
S14 S 0.60973(8) 0.13521(4) 0.55596(6) 0.04916(17) Uani 1 1 d . . . . .
O15 O 0.6518(3) 0.06561(12) 0.5233(2) 0.0657(6) Uani 1 1 d . . . . .
O16 O 0.7222(3) 0.19234(12) 0.5638(2) 0.0613(6) Uani 1 1 d . . . . .
C17 C 0.5388(3) 0.12681(15) 0.6806(2) 0.0479(6) Uani 1 1 d . . . . .
C18 C 0.4780(4) 0.06234(17) 0.7098(3) 0.0584(7) Uani 1 1 d . . . . .
H18 H 0.476310 0.022876 0.664834 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4197(4) 0.05767(19) 0.8074(3) 0.0641(8) Uani 1 1 d . . . . .
H19 H 0.378269 0.014631 0.827344 0.077 Uiso 1 1 calc R U . . .
C20 C 0.4220(4) 0.11578(19) 0.8755(3) 0.0600(8) Uani 1 1 d . . . . .
C21 C 0.4837(4) 0.17882(19) 0.8440(3) 0.0586(7) Uani 1 1 d . . . . .
H21 H 0.486354 0.218200 0.889234 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5415(4) 0.18534(17) 0.7476(3) 0.0544(7) Uani 1 1 d . . . . .
H22 H 0.581908 0.228624 0.727712 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3572(5) 0.1101(3) 0.9814(3) 0.0843(12) Uani 1 1 d . . . . .
H23A H 0.352119 0.156644 1.012275 0.126 Uiso 1 1 calc R U . . .
H23B H 0.426935 0.080355 1.030288 0.126 Uiso 1 1 calc R U . . .
H23C H 0.251329 0.089671 0.968720 0.126 Uiso 1 1 calc R U . . .
C24 C 0.3228(5) 0.1125(3) 0.4233(4) 0.0512(12) Uani 0.833(8) 1 d D . P A 1
H24A H 0.296218 0.119354 0.345882 0.061 Uiso 0.833(8) 1 calc R U P A 1
H24B H 0.357460 0.063590 0.436227 0.061 Uiso 0.833(8) 1 calc R U P A 1
C25 C 0.1778(6) 0.1258(3) 0.4748(4) 0.0620(13) Uani 0.833(8) 1 d D . P A 1
H25 H 0.188128 0.128891 0.549649 0.074 Uiso 0.833(8) 1 calc R U P A 1
C26 C 0.0326(5) 0.1335(3) 0.4152(6) 0.0862(18) Uani 0.833(8) 1 d D . P A 1
H26A H 0.021323 0.130483 0.340265 0.103 Uiso 0.833(8) 1 calc R U P A 1
H26B H -0.056977 0.141799 0.448597 0.103 Uiso 0.833(8) 1 calc R U P A 1
C24B C 0.318(3) 0.1110(14) 0.472(3) 0.078(10) Uani 0.167(8) 1 d D . P A 2
H24C H 0.350585 0.065506 0.445573 0.093 Uiso 0.167(8) 1 calc R U P A 2
H24D H 0.310580 0.104479 0.547656 0.093 Uiso 0.167(8) 1 calc R U P A 2
C25B C 0.156(3) 0.1242(15) 0.417(3) 0.107(11) Uani 0.167(8) 1 d D . P A 2
H25B H 0.116835 0.152626 0.358227 0.128 Uiso 0.167(8) 1 calc R U P A 2
C26B C 0.079(4) 0.0810(17) 0.482(3) 0.114(11) Uani 0.167(8) 1 d D . P A 2
H26C H 0.138913 0.056048 0.538202 0.137 Uiso 0.167(8) 1 calc R U P A 2
H26D H -0.032039 0.076681 0.468515 0.137 Uiso 0.167(8) 1 calc R U P A 2


_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
C1 C6 1.331(4) . ?
C1 O2 1.388(3) . ?
C1 N1 1.401(4) . ?
O2 C3 1.369(3) . ?
C3 O11 1.201(3) . ?
C3 C4 1.459(4) . ?
C4 C7 1.381(4) . ?
C4 C5 1.405(4) . ?
C5 C10 1.394(4) . ?
C5 C6 1.450(4) . ?
C6 I13 2.089(3) . ?
C7 C8 1.363(4) . ?
C7 H7 0.9300 . ?
C8 F12 1.358(4) . ?
C8 C9 1.373(5) . ?
C9 C10 1.382(5) . ?
C9 H9 0.9300 . ?
N1 C24 1.488(5) . ?
N1 C24B 1.504(16) . ?
N1 S14 1.645(2) . ?
C10 H10 0.9300 . ?
S14 O16 1.424(2) . ?
S14 O15 1.431(2) . ?
S14 C17 1.762(3) . ?
C17 C22 1.381(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(5) . ?
C20 C23 1.513(5) . ?
C21 C22 1.375(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.486(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.338(7) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9300 . ?
C26 H26B 0.9300 . ?
C24B C25B 1.451(18) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25B C26B 1.37(2) . ?
C25B H25B 0.9300 . ?
C26B H26C 0.9300 . ?
C26B H26D 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
C6 C1 O2 122.7(2) . . ?
C6 C1 N1 125.8(2) . . ?
O2 C1 N1 111.5(2) . . ?
C3 O2 C1 122.1(2) . . ?
O11 C3 O2 117.6(2) . . ?
O11 C3 C4 125.7(3) . . ?
O2 C3 C4 116.7(2) . . ?
C7 C4 C5 120.9(3) . . ?
C7 C4 C3 118.0(2) . . ?
C5 C4 C3 121.1(2) . . ?
C10 C5 C4 118.0(3) . . ?
C10 C5 C6 124.2(2) . . ?
C4 C5 C6 117.8(2) . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 I13 119.8(2) . . ?
C5 C6 I13 120.58(18) . . ?
C8 C7 C4 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C4 C7 H7 120.5 . . ?
F12 C8 C7 118.6(3) . . ?
F12 C8 C9 119.2(3) . . ?
C7 C8 C9 122.3(3) . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C1 N1 C24 118.2(3) . . ?
C1 N1 C24B 124.1(11) . . ?
C1 N1 S14 118.81(18) . . ?
C24 N1 S14 122.3(3) . . ?
C24B N1 S14 108.5(10) . . ?
C9 C10 C5 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
O16 S14 O15 121.15(15) . . ?
O16 S14 N1 105.42(13) . . ?
O15 S14 N1 106.47(13) . . ?
O16 S14 C17 108.58(15) . . ?
O15 S14 C17 107.68(14) . . ?
N1 S14 C17 106.70(13) . . ?
C22 C17 C18 120.5(3) . . ?
C22 C17 S14 119.4(2) . . ?
C18 C17 S14 120.1(2) . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 C23 121.0(3) . . ?
C19 C20 C23 120.8(3) . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 119.2(3) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 110.9(4) . . ?
C25 C24 H24A 109.5 . . ?
N1 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C25B C24B N1 123(2) . . ?
C25B C24B H24C 106.5 . . ?
N1 C24B H24C 106.5 . . ?
C25B C24B H24D 106.5 . . ?
N1 C24B H24D 106.5 . . ?
H24C C24B H24D 106.5 . . ?
C26B C25B C24B 97(2) . . ?
C26B C25B H25B 131.7 . . ?
C24B C25B H25B 131.7 . . ?
C25B C26B H26C 120.0 . . ?
C25B C26B H26D 120.0 . . ?
H26C C26B H26D 120.0 . . ?

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
C6 C1 O2 C3 -0.3(4) . . . . ?
N1 C1 O2 C3 180.0(2) . . . . ?
C1 O2 C3 O11 179.7(3) . . . . ?
C1 O2 C3 C4 0.0(4) . . . . ?
O11 C3 C4 C7 0.7(5) . . . . ?
O2 C3 C4 C7 -179.6(2) . . . . ?
O11 C3 C4 C5 -179.3(3) . . . . ?
O2 C3 C4 C5 0.3(4) . . . . ?
C7 C4 C5 C10 -0.9(4) . . . . ?
C3 C4 C5 C10 179.1(3) . . . . ?
C7 C4 C5 C6 179.6(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
O2 C1 C6 C5 0.2(4) . . . . ?
N1 C1 C6 C5 180.0(2) . . . . ?
O2 C1 C6 I13 178.07(18) . . . . ?
N1 C1 C6 I13 -2.2(4) . . . . ?
C10 C5 C6 C1 -179.4(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C10 C5 C6 I13 2.8(3) . . . . ?
C4 C5 C6 I13 -177.71(18) . . . . ?
C5 C4 C7 C8 0.2(4) . . . . ?
C3 C4 C7 C8 -179.8(3) . . . . ?
C4 C7 C8 F12 -180.0(3) . . . . ?
C4 C7 C8 C9 0.0(5) . . . . ?
F12 C8 C9 C10 -179.6(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C6 C1 N1 C24 -89.7(4) . . . . ?
O2 C1 N1 C24 90.1(3) . . . . ?
C6 C1 N1 C24B -116.6(18) . . . . ?
O2 C1 N1 C24B 63.1(18) . . . . ?
C6 C1 N1 S14 99.4(3) . . . . ?
O2 C1 N1 S14 -80.9(3) . . . . ?
C8 C9 C10 C5 -1.2(5) . . . . ?
C4 C5 C10 C9 1.4(4) . . . . ?
C6 C5 C10 C9 -179.1(3) . . . . ?
C1 N1 S14 O16 -19.0(2) . . . . ?
C24 N1 S14 O16 170.4(3) . . . . ?
C24B N1 S14 O16 -168.2(17) . . . . ?
C1 N1 S14 O15 -148.9(2) . . . . ?
C24 N1 S14 O15 40.5(3) . . . . ?
C24B N1 S14 O15 61.9(17) . . . . ?
C1 N1 S14 C17 96.3(2) . . . . ?
C24 N1 S14 C17 -74.3(3) . . . . ?
C24B N1 S14 C17 -52.9(17) . . . . ?
O16 S14 C17 C22 25.3(3) . . . . ?
O15 S14 C17 C22 158.2(2) . . . . ?
N1 S14 C17 C22 -87.9(2) . . . . ?
O16 S14 C17 C18 -156.0(2) . . . . ?
O15 S14 C17 C18 -23.1(3) . . . . ?
N1 S14 C17 C18 90.8(3) . . . . ?
C22 C17 C18 C19 0.1(4) . . . . ?
S14 C17 C18 C19 -178.6(2) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C18 C19 C20 C23 179.7(3) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C23 C20 C21 C22 -179.3(3) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C18 C17 C22 C21 0.3(4) . . . . ?
S14 C17 C22 C21 179.0(2) . . . . ?
C1 N1 C24 C25 -67.6(5) . . . . ?
S14 N1 C24 C25 103.1(4) . . . . ?
N1 C24 C25 C26 131.2(5) . . . . ?
C1 N1 C24B C25B 23(5) . . . . ?
S14 N1 C24B C25B 170(3) . . . . ?
N1 C24B C25B C26B -157(3) . . . . ?

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
_geom_hbond_publ_flag
C24^a H24A^a F12 0.97 2.62 3.426(5) 140.3 2_545 yes
C24^a H24B^a O15 0.97 2.48 3.412(6) 160.4 3_656 yes
C24B^b H24C^b O15 0.97 2.49 3.33(3) 143.9 3_656 yes

_refine_diff_density_max         1.057
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.073

