# 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_160205a
_database_code_depnum_ccdc_archive 'CCDC 2271511'
loop_
_audit_author_name
_audit_author_address
A
;A
China
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 Cl I N2 O4 S'
_chemical_formula_weight         608.86

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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3871(11)
_cell_length_b                   16.0084(17)
_cell_length_c                   19.7110(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.856(3)
_cell_angle_gamma                90.00
_cell_volume                     2532.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1359
_cell_measurement_theta_min      3.6160
_cell_measurement_theta_max      66.7630

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    11.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3054
_exptl_absorpt_correction_T_max  0.6462
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8718
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         66.05
_reflns_number_total             4410
_reflns_number_gt                2505
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0230P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4410
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.44609(8) 0.22764(4) 0.16636(3) 0.0752(2) Uani 1 1 d . . .
S1 S 0.9073(2) 0.24132(11) 0.30700(10) 0.0450(5) Uani 1 1 d . . .
Cl1 Cl 0.6729(3) 0.48493(16) 0.67689(11) 0.0788(7) Uani 1 1 d . . .
N1 N 0.8447(7) 0.3384(3) 0.3142(3) 0.0398(15) Uani 1 1 d . . .
N2 N 0.8297(7) 0.3544(3) 0.3822(3) 0.0413(15) Uani 1 1 d . . .
O1 O 0.6124(5) 0.4560(3) 0.2429(2) 0.0404(12) Uani 1 1 d . . .
O2 O 0.6411(6) 0.4124(4) 0.1380(3) 0.0698(18) Uani 1 1 d . . .
O3 O 0.9067(6) 0.2344(3) 0.2338(2) 0.0524(13) Uani 1 1 d . . .
O4 O 0.8059(6) 0.1868(3) 0.3349(3) 0.0555(14) Uani 1 1 d . . .
C1 C 0.9009(8) 0.4049(4) 0.2763(3) 0.0411(18) Uani 1 1 d . . .
H1A H 0.8962 0.3863 0.2289 0.049 Uiso 1 1 calc R . .
H1B H 1.0152 0.4197 0.3009 0.049 Uiso 1 1 calc R . .
C2 C 0.7880(8) 0.4805(4) 0.2722(4) 0.0370(17) Uani 1 1 d . . .
C3 C 0.7961(8) 0.5043(4) 0.3484(3) 0.0399(18) Uani 1 1 d . . .
H3A H 0.8923 0.5398 0.3675 0.048 Uiso 1 1 calc R . .
H3B H 0.6976 0.5364 0.3477 0.048 Uiso 1 1 calc R . .
C4 C 0.8072(8) 0.4306(4) 0.3967(3) 0.0345(16) Uani 1 1 d . . .
C5 C 0.8307(9) 0.5530(4) 0.2333(4) 0.057(2) Uani 1 1 d . . .
H5A H 0.8099 0.5387 0.1842 0.085 Uiso 1 1 calc R . .
H5B H 0.9462 0.5668 0.2533 0.085 Uiso 1 1 calc R . .
H5C H 0.7633 0.6001 0.2375 0.085 Uiso 1 1 calc R . .
C6 C 0.7806(8) 0.4458(5) 0.4684(4) 0.0401(17) Uani 1 1 d . . .
C7 C 0.7376(9) 0.5242(5) 0.4875(4) 0.054(2) Uani 1 1 d . . .
H7 H 0.7305 0.5691 0.4568 0.064 Uiso 1 1 calc R . .
C8 C 0.7049(9) 0.5365(5) 0.5519(4) 0.057(2) Uani 1 1 d . . .
H8 H 0.6728 0.5887 0.5641 0.068 Uiso 1 1 calc R . .
C9 C 0.7208(9) 0.4703(6) 0.5970(4) 0.053(2) Uani 1 1 d . . .
C10 C 0.7706(10) 0.3927(5) 0.5812(4) 0.062(2) Uani 1 1 d . . .
H10 H 0.7836 0.3490 0.6134 0.075 Uiso 1 1 calc R . .
C11 C 0.8010(9) 0.3809(5) 0.5164(4) 0.054(2) Uani 1 1 d . . .
H11 H 0.8355 0.3288 0.5051 0.065 Uiso 1 1 calc R . .
C12 C 0.5556(9) 0.4259(4) 0.1767(4) 0.0446(19) Uani 1 1 d . . .
C13 C 0.3718(9) 0.4132(5) 0.1549(3) 0.0425(19) Uani 1 1 d . . .
C14 C 0.2985(9) 0.3364(5) 0.1453(4) 0.0468(19) Uani 1 1 d . . .
C15 C 0.1276(10) 0.3270(6) 0.1220(4) 0.065(3) Uani 1 1 d . . .
H15 H 0.0800 0.2740 0.1161 0.078 Uiso 1 1 calc R . .
C16 C 0.0292(11) 0.3971(7) 0.1078(5) 0.076(3) Uani 1 1 d . . .
H16 H -0.0860 0.3915 0.0918 0.091 Uiso 1 1 calc R . .
C17 C 0.0986(12) 0.4751(7) 0.1171(4) 0.082(3) Uani 1 1 d . . .
H17 H 0.0306 0.5221 0.1067 0.099 Uiso 1 1 calc R . .
C18 C 0.2695(11) 0.4842(5) 0.1417(4) 0.062(2) Uani 1 1 d . . .
H18 H 0.3165 0.5372 0.1494 0.075 Uiso 1 1 calc R . .
C19 C 1.1143(8) 0.2317(4) 0.3605(3) 0.0381(16) Uani 1 1 d . . .
C20 C 1.2446(9) 0.2566(4) 0.3349(4) 0.0476(19) Uani 1 1 d . . .
H20 H 1.2225 0.2840 0.2915 0.057 Uiso 1 1 calc R . .
C21 C 1.4064(10) 0.2407(5) 0.3739(4) 0.056(2) Uani 1 1 d . . .
H21 H 1.4933 0.2594 0.3573 0.067 Uiso 1 1 calc R . .
C22 C 1.4425(11) 0.1974(5) 0.4370(4) 0.058(2) Uani 1 1 d . . .
C23 C 1.3149(11) 0.1745(5) 0.4627(4) 0.063(2) Uani 1 1 d . . .
H23 H 1.3383 0.1471 0.5061 0.075 Uiso 1 1 calc R . .
C24 C 1.1505(10) 0.1914(5) 0.4255(4) 0.059(2) Uani 1 1 d . . .
H24 H 1.0649 0.1758 0.4441 0.070 Uiso 1 1 calc R . .
C25 C 1.6189(10) 0.1746(6) 0.4771(4) 0.079(3) Uani 1 1 d . . .
H25A H 1.6501 0.2028 0.5220 0.118 Uiso 1 1 calc R . .
H25B H 1.6923 0.1912 0.4501 0.118 Uiso 1 1 calc R . .
H25C H 1.6267 0.1153 0.4846 0.118 Uiso 1 1 calc R . .


_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
I1 C14 2.107(8) . ?
S1 O4 1.435(5) . ?
S1 O3 1.445(5) . ?
S1 N1 1.660(5) . ?
S1 C19 1.757(7) . ?
Cl1 C9 1.750(7) . ?
N1 N2 1.405(6) . ?
N1 C1 1.456(7) . ?
N2 C4 1.279(8) . ?
O1 C12 1.341(8) . ?
O1 C2 1.471(7) . ?
O2 C12 1.208(7) . ?
C1 C2 1.524(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C5 1.490(8) . ?
C2 C3 1.531(8) . ?
C3 C4 1.503(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C6 1.513(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.383(9) . ?
C6 C7 1.388(9) . ?
C7 C8 1.388(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(10) . ?
C10 C11 1.387(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.489(9) . ?
C13 C14 1.362(9) . ?
C13 C18 1.402(9) . ?
C14 C15 1.380(9) . ?
C15 C16 1.373(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.387(9) . ?
C19 C20 1.389(9) . ?
C20 C21 1.376(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(10) . ?
C22 C25 1.506(10) . ?
C23 C24 1.388(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O4 S1 O3 120.3(3) . . ?
O4 S1 N1 107.4(3) . . ?
O3 S1 N1 104.4(3) . . ?
O4 S1 C19 108.0(3) . . ?
O3 S1 C19 108.0(3) . . ?
N1 S1 C19 108.2(3) . . ?
N2 N1 C1 119.2(5) . . ?
N2 N1 S1 111.8(4) . . ?
C1 N1 S1 118.9(4) . . ?
C4 N2 N1 116.5(6) . . ?
C12 O1 C2 120.7(5) . . ?
N1 C1 C2 108.6(5) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
O1 C2 C5 111.6(6) . . ?
O1 C2 C1 110.2(5) . . ?
C5 C2 C1 114.0(6) . . ?
O1 C2 C3 101.9(5) . . ?
C5 C2 C3 111.2(6) . . ?
C1 C2 C3 107.2(5) . . ?
C4 C3 C2 113.8(5) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N2 C4 C3 126.4(6) . . ?
N2 C4 C6 115.7(6) . . ?
C3 C4 C6 117.8(6) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 119.0(7) . . ?
C11 C6 C4 119.7(6) . . ?
C7 C6 C4 121.3(7) . . ?
C6 C7 C8 120.8(7) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 118.5(7) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 122.2(7) . . ?
C8 C9 Cl1 118.5(7) . . ?
C10 C9 Cl1 119.2(7) . . ?
C9 C10 C11 118.8(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C6 C11 C10 120.5(7) . . ?
C6 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
O2 C12 O1 124.7(7) . . ?
O2 C12 C13 123.3(7) . . ?
O1 C12 C13 112.0(6) . . ?
C14 C13 C18 118.5(7) . . ?
C14 C13 C12 123.4(7) . . ?
C18 C13 C12 118.0(7) . . ?
C13 C14 C15 121.9(8) . . ?
C13 C14 I1 120.1(6) . . ?
C15 C14 I1 117.9(6) . . ?
C16 C15 C14 118.9(9) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C16 C15 120.8(9) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.1(9) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 119.8(8) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C24 C19 C20 119.0(7) . . ?
C24 C19 S1 120.6(6) . . ?
C20 C19 S1 120.0(6) . . ?
C21 C20 C19 119.7(7) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.4(8) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 118.7(8) . . ?
C23 C22 C25 119.9(8) . . ?
C21 C22 C25 121.3(8) . . ?
C22 C23 C24 121.3(8) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.8(7) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O4 S1 N1 N2 48.1(5) . . . . ?
O3 S1 N1 N2 176.9(4) . . . . ?
C19 S1 N1 N2 -68.2(5) . . . . ?
O4 S1 N1 C1 -166.8(5) . . . . ?
O3 S1 N1 C1 -38.1(6) . . . . ?
C19 S1 N1 C1 76.9(6) . . . . ?
C1 N1 N2 C4 24.6(9) . . . . ?
S1 N1 N2 C4 169.6(5) . . . . ?
N2 N1 C1 C2 -54.9(8) . . . . ?
S1 N1 C1 C2 162.6(5) . . . . ?
C12 O1 C2 C5 65.0(8) . . . . ?
C12 O1 C2 C1 -62.7(7) . . . . ?
C12 O1 C2 C3 -176.2(5) . . . . ?
N1 C1 C2 O1 -52.7(7) . . . . ?
N1 C1 C2 C5 -179.0(6) . . . . ?
N1 C1 C2 C3 57.5(7) . . . . ?
O1 C2 C3 C4 78.9(6) . . . . ?
C5 C2 C3 C4 -162.1(6) . . . . ?
C1 C2 C3 C4 -36.8(7) . . . . ?
N1 N2 C4 C3 -0.3(10) . . . . ?
N1 N2 C4 C6 176.3(5) . . . . ?
C2 C3 C4 N2 8.8(10) . . . . ?
C2 C3 C4 C6 -167.8(6) . . . . ?
N2 C4 C6 C11 7.5(10) . . . . ?
C3 C4 C6 C11 -175.6(6) . . . . ?
N2 C4 C6 C7 -173.2(7) . . . . ?
C3 C4 C6 C7 3.8(10) . . . . ?
C11 C6 C7 C8 -4.1(11) . . . . ?
C4 C6 C7 C8 176.5(6) . . . . ?
C6 C7 C8 C9 1.9(12) . . . . ?
C7 C8 C9 C10 1.1(12) . . . . ?
C7 C8 C9 Cl1 -177.9(5) . . . . ?
C8 C9 C10 C11 -1.8(13) . . . . ?
Cl1 C9 C10 C11 177.1(6) . . . . ?
C7 C6 C11 C10 3.3(12) . . . . ?
C4 C6 C11 C10 -177.3(7) . . . . ?
C9 C10 C11 C6 -0.4(12) . . . . ?
C2 O1 C12 O2 4.0(11) . . . . ?
C2 O1 C12 C13 -174.1(5) . . . . ?
O2 C12 C13 C14 71.3(10) . . . . ?
O1 C12 C13 C14 -110.6(8) . . . . ?
O2 C12 C13 C18 -106.7(9) . . . . ?
O1 C12 C13 C18 71.4(8) . . . . ?
C18 C13 C14 C15 1.0(11) . . . . ?
C12 C13 C14 C15 -177.0(7) . . . . ?
C18 C13 C14 I1 -178.8(5) . . . . ?
C12 C13 C14 I1 3.2(9) . . . . ?
C13 C14 C15 C16 0.4(12) . . . . ?
I1 C14 C15 C16 -179.8(6) . . . . ?
C14 C15 C16 C17 -0.5(13) . . . . ?
C15 C16 C17 C18 -0.7(14) . . . . ?
C16 C17 C18 C13 2.1(13) . . . . ?
C14 C13 C18 C17 -2.2(11) . . . . ?
C12 C13 C18 C17 175.9(7) . . . . ?
O4 S1 C19 C24 -12.8(7) . . . . ?
O3 S1 C19 C24 -144.4(6) . . . . ?
N1 S1 C19 C24 103.2(6) . . . . ?
O4 S1 C19 C20 160.5(5) . . . . ?
O3 S1 C19 C20 28.9(6) . . . . ?
N1 S1 C19 C20 -83.5(6) . . . . ?
C24 C19 C20 C21 0.4(11) . . . . ?
S1 C19 C20 C21 -173.0(5) . . . . ?
C19 C20 C21 C22 2.4(11) . . . . ?
C20 C21 C22 C23 -3.8(12) . . . . ?
C20 C21 C22 C25 175.6(7) . . . . ?
C21 C22 C23 C24 2.2(13) . . . . ?
C25 C22 C23 C24 -177.1(8) . . . . ?
C20 C19 C24 C23 -1.9(11) . . . . ?
S1 C19 C24 C23 171.4(6) . . . . ?
C22 C23 C24 C19 0.6(13) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.090
