# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc2cx9p9
_database_code_depnum_ccdc_archive 'CCDC 2201951'
loop_
_audit_author_name
_audit_author_address
'Maniarasu Meenakshi'
;Bharathidasan University
India
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H23 N O5 S'
_chemical_formula_weight         425.48

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'
S S 0.1246 0.1234 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.7261(9)
_cell_length_b                   26.408(3)
_cell_length_c                   8.5437(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.509(3)
_cell_angle_gamma                90
_cell_volume                     2193.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    7611
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.09

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70221
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.602
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3859
_reflns_number_gt                2802
_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       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/2 (Sheldrick, 2018)'
_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)+(0.0679P)²+3.3812P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3859
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0924
_refine_ls_wR_factor_ref         0.2053
_refine_ls_wR_factor_gt          0.1849
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.153
_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
C1 C 0.8927(5) 0.66563(19) 1.0484(6) 0.0492(12) Uani 1 1 d . . . . .
C2 C 0.7735(5) 0.69071(19) 1.0043(6) 0.0504(13) Uani 1 1 d . . . . .
H2 H 0.737381 0.715362 1.069251 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7077(5) 0.67911(19) 0.8636(6) 0.0522(13) Uani 1 1 d . . . . .
H3 H 0.627564 0.696250 0.834434 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7591(5) 0.64240(17) 0.7652(5) 0.0414(11) Uani 1 1 d . . . . .
C5 C 0.8797(5) 0.61771(19) 0.8109(6) 0.0510(13) Uani 1 1 d . . . . .
H5 H 0.916582 0.593247 0.745936 0.061 Uiso 1 1 calc R U . . .
C6 C 0.9446(5) 0.6290(2) 0.9505(6) 0.0563(14) Uani 1 1 d . . . . .
H6 H 1.024691 0.611802 0.979895 0.068 Uiso 1 1 calc R U . . .
C7 C 0.9093(7) 0.7063(3) 1.2973(7) 0.086(2) Uani 1 1 d . . . . .
H7A H 0.971252 0.708505 1.386444 0.128 Uiso 1 1 calc R U . . .
H7B H 0.896210 0.739429 1.252899 0.128 Uiso 1 1 calc R U . . .
H7C H 0.822468 0.693195 1.329443 0.128 Uiso 1 1 calc R U . . .
C8 C 0.6874(5) 0.62890(18) 0.6179(6) 0.0433(11) Uani 1 1 d . . . . .
C9 C 0.6325(4) 0.58501(16) 0.4050(5) 0.0388(10) Uani 1 1 d . . . . .
C10 C 0.5377(4) 0.62317(16) 0.3854(5) 0.0377(10) Uani 1 1 d . . . . .
C11 C 0.6494(4) 0.54109(16) 0.2984(5) 0.0380(11) Uani 1 1 d . . . . .
C12 C 0.6508(5) 0.49227(18) 0.3601(6) 0.0500(12) Uani 1 1 d . . . . .
H12 H 0.639672 0.487543 0.466895 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6686(6) 0.4510(2) 0.2647(7) 0.0629(15) Uani 1 1 d . . . . .
H13 H 0.668401 0.418597 0.307231 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6867(6) 0.4573(2) 0.1078(7) 0.0673(17) Uani 1 1 d . . . . .
H14 H 0.700662 0.429312 0.044162 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6842(6) 0.5050(2) 0.0444(6) 0.0621(15) Uani 1 1 d . . . . .
H15 H 0.694653 0.509144 -0.062684 0.074 Uiso 1 1 calc R U . . .
C16 C 0.6663(5) 0.5469(2) 0.1384(6) 0.0500(12) Uani 1 1 d . . . . .
H16 H 0.665631 0.579109 0.094472 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4232(4) 0.62696(16) 0.2650(5) 0.0374(10) Uani 1 1 d . . . . .
H17 H 0.432763 0.598808 0.191363 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4232(5) 0.67624(17) 0.1714(5) 0.0441(11) Uani 1 1 d . . . . .
C19 C 0.3166(8) 0.7170(2) -0.0463(7) 0.085(2) Uani 1 1 d D . . . .
H19A H 0.277506 0.744226 0.014558 0.102 Uiso 1 1 calc R U . . .
H19B H 0.404873 0.728261 -0.083676 0.102 Uiso 1 1 calc R U . . .
C20 C 0.2265(8) 0.7051(3) -0.1768(9) 0.118(3) Uani 1 1 d D . . . .
H20A H 0.213996 0.734535 -0.241400 0.177 Uiso 1 1 calc R U . . .
H20B H 0.266078 0.678361 -0.237122 0.177 Uiso 1 1 calc R U . . .
H20C H 0.139069 0.694281 -0.139164 0.177 Uiso 1 1 calc R U . . .
C21 C 0.2840(4) 0.62209(18) 0.3405(5) 0.0387(10) Uani 1 1 d . . . . .
C22 C 0.0889(5) 0.5701(2) 0.3650(7) 0.0599(14) Uani 1 1 d . . . . .
H22A H 0.025386 0.597318 0.338390 0.072 Uiso 1 1 calc R U . . .
H22B H 0.097287 0.567637 0.478097 0.072 Uiso 1 1 calc R U . . .
C23 C 0.0393(6) 0.5213(2) 0.2963(9) 0.088(2) Uani 1 1 d . . . . .
H23A H -0.049185 0.513216 0.336956 0.131 Uiso 1 1 calc R U . . .
H23B H 0.031775 0.524345 0.184475 0.131 Uiso 1 1 calc R U . . .
H23C H 0.103291 0.494823 0.323433 0.131 Uiso 1 1 calc R U . . .
N1 N 0.7164(4) 0.58812(14) 0.5355(4) 0.0437(10) Uani 1 1 d . . . . .
O1 O 0.4917(4) 0.71285(13) 0.2022(4) 0.0633(10) Uani 1 1 d . . . . .
O2 O 0.3354(4) 0.67194(13) 0.0520(4) 0.0615(10) Uani 1 1 d . . . . .
O3 O 0.2390(4) 0.65297(15) 0.4276(4) 0.0631(10) Uani 1 1 d . . . . .
O4 O 0.2225(3) 0.57970(12) 0.2983(4) 0.0523(9) Uani 1 1 d . . . . .
O5 O 0.9654(4) 0.67375(15) 1.1842(4) 0.0682(11) Uani 1 1 d . . . . .
S1 S 0.55608(13) 0.66543(5) 0.53818(15) 0.0477(4) 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
C1 O5 1.359(6) . ?
C1 C2 1.379(7) . ?
C1 C6 1.384(7) . ?
C2 C3 1.381(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(6) . ?
C4 C8 1.466(6) . ?
C5 C6 1.368(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O5 1.414(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.321(6) . ?
C8 S1 1.726(5) . ?
C9 N1 1.367(6) . ?
C9 C10 1.373(6) . ?
C9 C11 1.486(6) . ?
C10 C17 1.499(6) . ?
C10 S1 1.723(4) . ?
C11 C16 1.389(6) . ?
C11 C12 1.393(6) . ?
C12 C13 1.374(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C21 1.520(6) . ?
C17 C18 1.528(6) . ?
C17 H17 0.9800 . ?
C18 O1 1.200(5) . ?
C18 O2 1.318(6) . ?
C19 C20 1.436(8) . ?
C19 O2 1.466(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O3 1.195(5) . ?
C21 O4 1.315(5) . ?
C22 O4 1.454(6) . ?
C22 C23 1.493(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
O5 C1 C2 124.9(5) . . ?
O5 C1 C6 115.9(5) . . ?
C2 C1 C6 119.2(5) . . ?
C1 C2 C3 119.8(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 121.2(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 C8 121.3(4) . . ?
C5 C4 C8 120.4(4) . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.8(5) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
O5 C7 H7A 109.5 . . ?
O5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C4 123.5(4) . . ?
N1 C8 S1 114.3(3) . . ?
C4 C8 S1 122.2(4) . . ?
N1 C9 C10 116.1(4) . . ?
N1 C9 C11 118.3(4) . . ?
C10 C9 C11 125.6(4) . . ?
C9 C10 C17 128.1(4) . . ?
C9 C10 S1 109.1(3) . . ?
C17 C10 S1 122.5(3) . . ?
C16 C11 C12 118.3(4) . . ?
C16 C11 C9 122.3(4) . . ?
C12 C11 C9 119.4(4) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C10 C17 C21 110.9(4) . . ?
C10 C17 C18 113.9(4) . . ?
C21 C17 C18 107.8(4) . . ?
C10 C17 H17 108.0 . . ?
C21 C17 H17 108.0 . . ?
C18 C17 H17 108.0 . . ?
O1 C18 O2 125.7(4) . . ?
O1 C18 C17 125.4(5) . . ?
O2 C18 C17 108.8(4) . . ?
C20 C19 O2 109.3(5) . . ?
C20 C19 H19A 109.8 . . ?
O2 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
O2 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 O4 125.4(4) . . ?
O3 C21 C17 123.5(4) . . ?
O4 C21 C17 111.1(4) . . ?
O4 C22 C23 106.2(5) . . ?
O4 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
O4 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 N1 C9 110.6(4) . . ?
C18 O2 C19 116.2(4) . . ?
C21 O4 C22 116.4(4) . . ?
C1 O5 C7 118.6(5) . . ?
C10 S1 C8 89.9(2) . . ?

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
O5 C1 C2 C3 -179.6(5) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C2 C3 C4 C8 178.1(5) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C8 C4 C5 C6 -177.9(5) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
O5 C1 C6 C5 179.9(5) . . . . ?
C2 C1 C6 C5 0.4(8) . . . . ?
C3 C4 C8 N1 -166.5(5) . . . . ?
C5 C4 C8 N1 12.2(7) . . . . ?
C3 C4 C8 S1 13.2(7) . . . . ?
C5 C4 C8 S1 -168.1(4) . . . . ?
N1 C9 C10 C17 -172.6(4) . . . . ?
C11 C9 C10 C17 6.5(8) . . . . ?
N1 C9 C10 S1 0.6(5) . . . . ?
C11 C9 C10 S1 179.7(4) . . . . ?
N1 C9 C11 C16 -128.1(5) . . . . ?
C10 C9 C11 C16 52.8(7) . . . . ?
N1 C9 C11 C12 50.7(6) . . . . ?
C10 C9 C11 C12 -128.4(5) . . . . ?
C16 C11 C12 C13 0.0(7) . . . . ?
C9 C11 C12 C13 -178.9(5) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C12 C13 C14 C15 -1.4(9) . . . . ?
C13 C14 C15 C16 1.3(9) . . . . ?
C14 C15 C16 C11 -0.6(8) . . . . ?
C12 C11 C16 C15 -0.1(7) . . . . ?
C9 C11 C16 C15 178.8(4) . . . . ?
C9 C10 C17 C21 111.4(5) . . . . ?
S1 C10 C17 C21 -61.0(5) . . . . ?
C9 C10 C17 C18 -126.7(5) . . . . ?
S1 C10 C17 C18 61.0(5) . . . . ?
C10 C17 C18 O1 -11.4(7) . . . . ?
C21 C17 C18 O1 112.2(5) . . . . ?
C10 C17 C18 O2 168.9(4) . . . . ?
C21 C17 C18 O2 -67.5(5) . . . . ?
C10 C17 C21 O3 67.3(6) . . . . ?
C18 C17 C21 O3 -58.1(6) . . . . ?
C10 C17 C21 O4 -112.0(4) . . . . ?
C18 C17 C21 O4 122.5(4) . . . . ?
C4 C8 N1 C9 179.5(4) . . . . ?
S1 C8 N1 C9 -0.3(5) . . . . ?
C10 C9 N1 C8 -0.2(6) . . . . ?
C11 C9 N1 C8 -179.4(4) . . . . ?
O1 C18 O2 C19 -2.9(8) . . . . ?
C17 C18 O2 C19 176.8(5) . . . . ?
C20 C19 O2 C18 175.7(6) . . . . ?
O3 C21 O4 C22 -0.3(7) . . . . ?
C17 C21 O4 C22 179.0(4) . . . . ?
C23 C22 O4 C21 178.3(5) . . . . ?
C2 C1 O5 C7 6.8(8) . . . . ?
C6 C1 O5 C7 -172.7(5) . . . . ?
C9 C10 S1 C8 -0.6(4) . . . . ?
C17 C10 S1 C8 173.1(4) . . . . ?
N1 C8 S1 C10 0.5(4) . . . . ?
C4 C8 S1 C10 -179.2(4) . . . . ?

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
C19 H19B O1 0.97 2.56 3.338(8) 137.1 4_575 yes
C22 H22A O5 0.97 2.47 3.349(7) 150.3 1_454 yes

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.054

