# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_5atkes20w_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2390445'
loop_
_audit_author_name
_audit_author_address
'EMAN ALI SK'
;INDIAN INSTITUTE OF TECHNOLOGY GUWAHATI
India
;
_audit_update_record             
;
2024-11-16 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_audit_creation_date             2024-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H26 O6 S'
_chemical_formula_sum            'C22 H26 O6 S'
_chemical_formula_weight         418.49
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.1757(6)
_cell_length_b                   7.6127(4)
_cell_length_c                   26.4230(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.954(2)
_cell_angle_gamma                90
_cell_volume                     2207.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.9450.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46937
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_temperature      295.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3246
_reflns_number_total             3863
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+1.4036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C6(H6), C11(H11), C2(H2)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C15(H15A,H15B,
 H15C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
S1 S 0.81733(5) 0.41203(9) 0.44236(2) 0.05446(19) Uani 1 1 d . . . . .
O1 O 0.64570(12) 0.39846(19) 0.35968(5) 0.0449(4) Uani 1 1 d . . . . .
O3 O 0.78001(13) 0.72082(19) 0.37150(6) 0.0472(4) Uani 1 1 d . . . . .
O4 O 1.15278(14) 0.1780(2) 0.40899(7) 0.0595(4) Uani 1 1 d . . . . .
O6 O 0.91268(16) 0.6422(2) 0.32140(7) 0.0651(5) Uani 1 1 d . . . . .
O2 O 0.36975(16) 0.5274(3) 0.43435(7) 0.0747(6) Uani 1 1 d . . . . .
O5 O 1.03534(18) 0.2150(3) 0.46873(8) 0.0825(6) Uani 1 1 d . . . . .
C12 C 0.86579(19) 0.6213(3) 0.35826(9) 0.0454(5) Uani 1 1 d . . . . .
C7 C 0.66680(19) 0.4402(3) 0.41055(8) 0.0433(5) Uani 1 1 d . . . . .
C4 C 0.52659(18) 0.3967(3) 0.33337(8) 0.0417(5) Uani 1 1 d . . . . .
C8 C 0.5789(2) 0.4828(3) 0.43665(9) 0.0504(5) Uani 1 1 d . . . . .
H8 H 0.600332 0.510494 0.471476 0.060 Uiso 1 1 calc R U . . .
C5 C 0.42999(19) 0.4375(3) 0.35723(8) 0.0439(5) Uani 1 1 d . . . . .
C9 C 0.4531(2) 0.4867(3) 0.41220(9) 0.0509(6) Uani 1 1 d . . . . .
C10 C 0.90367(19) 0.4734(3) 0.39625(8) 0.0450(5) Uani 1 1 d . . . . .
C13 C 0.7267(2) 0.8720(3) 0.33934(9) 0.0485(5) Uani 1 1 d . . . . .
C14 C 1.0667(2) 0.2562(3) 0.42943(10) 0.0546(6) Uani 1 1 d . . . . .
C3 C 0.5072(2) 0.3472(3) 0.28206(9) 0.0528(6) Uani 1 1 d . . . . .
H3 H 0.572700 0.321742 0.266241 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3123(2) 0.4257(3) 0.32816(10) 0.0548(6) Uani 1 1 d . . . . .
H6 H 0.246695 0.453286 0.343681 0.066 Uiso 1 1 calc R U . . .
C11 C 1.0117(2) 0.4009(3) 0.39564(9) 0.0527(6) Uani 1 1 d . . . . .
H11 H 1.056185 0.444826 0.372047 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3906(2) 0.3363(3) 0.25499(10) 0.0601(6) Uani 1 1 d . . . . .
H2 H 0.377566 0.302406 0.220563 0.072 Uiso 1 1 calc R U . . .
C1 C 0.2901(2) 0.3747(3) 0.27750(10) 0.0581(6) Uani 1 1 d . . . . .
C21 C 0.6756(2) 0.8122(4) 0.28468(10) 0.0659(7) Uani 1 1 d . . . . .
H21A H 0.740915 0.771611 0.268764 0.099 Uiso 1 1 calc R U . . .
H21B H 0.634979 0.908702 0.265241 0.099 Uiso 1 1 calc R U . . .
H21C H 0.618620 0.718317 0.285494 0.099 Uiso 1 1 calc R U . . .
C20 C 0.8231(2) 1.0128(3) 0.34145(11) 0.0671(7) Uani 1 1 d . . . . .
H20A H 0.856744 1.039965 0.376765 0.101 Uiso 1 1 calc R U . . .
H20B H 0.786999 1.116523 0.324311 0.101 Uiso 1 1 calc R U . . .
H20C H 0.886569 0.971269 0.324619 0.101 Uiso 1 1 calc R U . . .
C16 C 1.2207(2) 0.0224(3) 0.43358(11) 0.0596(6) Uani 1 1 d . . . . .
C22 C 0.6247(3) 0.9289(4) 0.36595(12) 0.0724(8) Uani 1 1 d . . . . .
H22A H 0.570098 0.832177 0.366987 0.109 Uiso 1 1 calc R U . . .
H22B H 0.581040 1.024681 0.347291 0.109 Uiso 1 1 calc R U . . .
H22C H 0.658213 0.965907 0.400465 0.109 Uiso 1 1 calc R U . . .
C15 C 0.1616(2) 0.3580(5) 0.24731(13) 0.0847(9) Uani 1 1 d . . . . .
H15A H 0.104861 0.385690 0.269250 0.127 Uiso 1 1 calc R U . . .
H15B H 0.147942 0.239846 0.234839 0.127 Uiso 1 1 calc R U . . .
H15C H 0.150174 0.437769 0.218662 0.127 Uiso 1 1 calc R U . . .
C19 C 1.1352(3) -0.1298(4) 0.43246(14) 0.0871(10) Uani 1 1 d . . . . .
H19A H 1.075597 -0.103069 0.453147 0.131 Uiso 1 1 calc R U . . .
H19B H 1.180226 -0.232383 0.445923 0.131 Uiso 1 1 calc R U . . .
H19C H 1.094828 -0.151545 0.397585 0.131 Uiso 1 1 calc R U . . .
C17 C 1.3100(3) -0.0110(5) 0.39878(16) 0.1034(12) Uani 1 1 d . . . . .
H17A H 1.266813 -0.024508 0.363955 0.155 Uiso 1 1 calc R U . . .
H17B H 1.355112 -0.116217 0.409491 0.155 Uiso 1 1 calc R U . . .
H17C H 1.365242 0.086435 0.400638 0.155 Uiso 1 1 calc R U . . .
C18 C 1.2848(3) 0.0667(6) 0.48709(15) 0.1216(15) Uani 1 1 d . . . . .
H18A H 1.331276 0.172418 0.486359 0.182 Uiso 1 1 calc R U . . .
H18B H 1.338399 -0.027768 0.500528 0.182 Uiso 1 1 calc R U . . .
H18C H 1.225755 0.083919 0.508700 0.182 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
S1 C7 1.745(2) . ?
S1 C10 1.755(2) . ?
O1 C7 1.358(2) . ?
O1 C4 1.380(2) . ?
O3 C12 1.320(2) . ?
O3 C13 1.486(2) . ?
O4 C14 1.330(3) . ?
O4 C16 1.488(3) . ?
O6 C12 1.201(3) . ?
O2 C9 1.230(3) . ?
O5 C14 1.199(3) . ?
C12 C10 1.514(3) . ?
C7 C8 1.342(3) . ?
C4 C5 1.385(3) . ?
C4 C3 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.432(3) . ?
C5 C9 1.474(3) . ?
C5 C6 1.394(3) . ?
C10 C11 1.331(3) . ?
C13 C21 1.519(3) . ?
C13 C20 1.513(3) . ?
C13 C22 1.512(3) . ?
C14 C11 1.476(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.365(3) . ?
C6 H6 0.9300 . ?
C6 C1 1.370(3) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.398(3) . ?
C1 C15 1.510(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 C19 1.500(4) . ?
C16 C17 1.501(4) . ?
C16 C18 1.497(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C7 S1 C10 103.87(10) . . ?
C7 O1 C4 118.08(15) . . ?
C12 O3 C13 121.68(16) . . ?
C14 O4 C16 121.85(19) . . ?
O3 C12 C10 112.12(18) . . ?
O6 C12 O3 126.1(2) . . ?
O6 C12 C10 121.71(19) . . ?
O1 C7 S1 114.73(14) . . ?
C8 C7 S1 120.97(17) . . ?
C8 C7 O1 124.0(2) . . ?
O1 C4 C5 121.95(19) . . ?
O1 C4 C3 116.94(18) . . ?
C3 C4 C5 121.1(2) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.7(2) . . ?
C9 C8 H8 119.2 . . ?
C4 C5 C9 119.99(19) . . ?
C4 C5 C6 118.0(2) . . ?
C6 C5 C9 121.96(19) . . ?
O2 C9 C8 123.9(2) . . ?
O2 C9 C5 121.8(2) . . ?
C8 C9 C5 114.32(18) . . ?
C12 C10 S1 122.47(15) . . ?
C11 C10 S1 121.17(17) . . ?
C11 C10 C12 116.15(19) . . ?
O3 C13 C21 110.40(18) . . ?
O3 C13 C20 108.82(18) . . ?
O3 C13 C22 102.22(17) . . ?
C20 C13 C21 112.6(2) . . ?
C22 C13 C21 110.3(2) . . ?
C22 C13 C20 112.0(2) . . ?
O4 C14 C11 109.8(2) . . ?
O5 C14 O4 126.0(2) . . ?
O5 C14 C11 124.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.4 . . ?
C5 C6 H6 118.9 . . ?
C1 C6 C5 122.3(2) . . ?
C1 C6 H6 118.9 . . ?
C10 C11 C14 125.2(2) . . ?
C10 C11 H11 117.4 . . ?
C14 C11 H11 117.4 . . ?
C3 C2 H2 119.0 . . ?
C3 C2 C1 121.9(2) . . ?
C1 C2 H2 119.0 . . ?
C6 C1 C2 117.6(2) . . ?
C6 C1 C15 121.2(2) . . ?
C2 C1 C15 121.2(2) . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C16 C19 109.6(2) . . ?
O4 C16 C17 102.2(2) . . ?
O4 C16 C18 110.2(2) . . ?
C19 C16 C17 110.7(3) . . ?
C18 C16 C19 112.4(3) . . ?
C18 C16 C17 111.3(3) . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
S1 C7 C8 C9 -172.71(18) . . . . ?
S1 C10 C11 C14 4.8(4) . . . . ?
O1 C7 C8 C9 0.3(4) . . . . ?
O1 C4 C5 C9 0.7(3) . . . . ?
O1 C4 C5 C6 -177.55(19) . . . . ?
O1 C4 C3 C2 177.3(2) . . . . ?
O3 C12 C10 S1 14.7(3) . . . . ?
O3 C12 C10 C11 -160.1(2) . . . . ?
O4 C14 C11 C10 160.3(2) . . . . ?
O6 C12 C10 S1 -166.57(19) . . . . ?
O6 C12 C10 C11 18.7(3) . . . . ?
O5 C14 C11 C10 -18.3(4) . . . . ?
C12 O3 C13 C21 56.0(3) . . . . ?
C12 O3 C13 C20 -68.1(3) . . . . ?
C12 O3 C13 C22 173.3(2) . . . . ?
C12 C10 C11 C14 179.6(2) . . . . ?
C7 S1 C10 C12 36.1(2) . . . . ?
C7 S1 C10 C11 -149.4(2) . . . . ?
C7 O1 C4 C5 0.6(3) . . . . ?
C7 O1 C4 C3 -177.61(19) . . . . ?
C7 C8 C9 O2 -178.9(2) . . . . ?
C7 C8 C9 C5 1.0(3) . . . . ?
C4 O1 C7 S1 172.23(14) . . . . ?
C4 O1 C7 C8 -1.2(3) . . . . ?
C4 C5 C9 O2 178.4(2) . . . . ?
C4 C5 C9 C8 -1.5(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C3 C2 C1 0.4(4) . . . . ?
C5 C4 C3 C2 -1.0(3) . . . . ?
C5 C6 C1 C2 -0.9(4) . . . . ?
C5 C6 C1 C15 178.2(2) . . . . ?
C9 C5 C6 C1 -177.9(2) . . . . ?
C10 S1 C7 O1 36.35(18) . . . . ?
C10 S1 C7 C8 -150.03(19) . . . . ?
C13 O3 C12 O6 2.6(3) . . . . ?
C13 O3 C12 C10 -178.71(17) . . . . ?
C14 O4 C16 C19 65.6(3) . . . . ?
C14 O4 C16 C17 -177.1(3) . . . . ?
C14 O4 C16 C18 -58.7(3) . . . . ?
C3 C4 C5 C9 178.9(2) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C3 C2 C1 C6 0.5(4) . . . . ?
C3 C2 C1 C15 -178.6(3) . . . . ?
C6 C5 C9 O2 -3.4(4) . . . . ?
C6 C5 C9 C8 176.7(2) . . . . ?
C16 O4 C14 O5 1.0(4) . . . . ?
C16 O4 C14 C11 -177.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1atke5f_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2487877'
loop_
_audit_author_name
_audit_author_address
'EMAN ALI SK'
;INDIAN INSTITUTE OF TECHNOLOGY GUWAHATI
India
;
_audit_update_record             
;
2025-09-19 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H9 F O4 S'
_chemical_formula_sum            'C13 H9 F O4 S'
_chemical_formula_weight         280.26
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.802(3)
_cell_length_b                   13.196(3)
_cell_length_c                   25.591(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.479(7)
_cell_angle_gamma                90
_cell_volume                     3647.7(15)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1364 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.8675.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'very faint yellow'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.9854
_exptl_crystal_size_mid          0.7622
_exptl_crystal_size_min          0.5345
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84819
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CMOS-PHOTONII-7
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4794
_reflns_number_total             6410
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+2.2911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1420
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C10(H10), C32(H32), C19(H19), C23(H23), C6(H6), C15(H15), C28(H28),
 C2(H2), C11(H11), C37(H37), C35(H35), C9(H9), C24(H24), C22(H22), C20(H20),
 C7(H7), C33(H33)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C39(H39A,H39B,H39C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
S1 S 0.65323(6) 0.46078(4) 0.65491(2) 0.04580(17) Uani 1 1 d . . . . .
S3 S 0.04378(6) 0.46549(4) 0.39461(2) 0.04910(18) Uani 1 1 d . . . . .
S2 S 0.35379(6) 0.53839(4) 0.70404(2) 0.05171(19) Uani 1 1 d . . . . .
O12 O 0.34211(15) 0.35243(11) 0.68948(6) 0.0487(4) Uani 1 1 d . . . . .
O7 O 0.64206(15) 0.64682(11) 0.64062(6) 0.0462(4) Uani 1 1 d . . . . .
O2 O 0.06183(15) 0.65177(11) 0.40755(6) 0.0486(4) Uani 1 1 d . . . . .
O9 O 0.71313(18) 0.29656(13) 0.71793(7) 0.0621(5) Uani 1 1 d . . . . .
F3 F 0.5643(2) 1.02219(11) 0.55868(7) 0.0886(6) Uani 1 1 d . . . . .
O15 O 0.41860(17) 0.86432(12) 0.73597(6) 0.0594(5) Uani 1 1 d . . . . .
O1 O 0.22978(19) 0.66614(13) 0.55038(7) 0.0653(5) Uani 1 1 d . . . . .
O6 O 0.4985(2) 0.66178(13) 0.49333(7) 0.0675(5) Uani 1 1 d . . . . .
O4 O -0.00972(19) 0.30043(13) 0.33020(7) 0.0659(5) Uani 1 1 d . . . . .
O11 O 0.21048(19) 0.33926(14) 0.54039(7) 0.0684(5) Uani 1 1 d . . . . .
F4 F 0.2851(2) -0.02171(12) 0.60353(8) 0.0963(6) Uani 1 1 d . . . . .
O10 O 0.69304(18) 0.13512(12) 0.69192(7) 0.0603(5) Uani 1 1 d . . . . .
F1 F 0.15783(19) 1.02667(12) 0.48623(8) 0.0914(6) Uani 1 1 d . . . . .
O14 O 0.44035(18) 0.70347(13) 0.76233(7) 0.0645(5) Uani 1 1 d . . . . .
O5 O 0.0174(2) 0.13944(13) 0.35579(7) 0.0677(5) Uani 1 1 d . . . . .
C18 C 0.3268(2) 0.25922(17) 0.66556(9) 0.0438(5) Uani 1 1 d . . . . .
C31 C 0.6207(2) 0.74021(16) 0.61776(9) 0.0430(5) Uani 1 1 d . . . . .
C5 C 0.0884(2) 0.74481(17) 0.42960(9) 0.0460(5) Uani 1 1 d . . . . .
C17 C 0.2838(2) 0.25125(17) 0.61486(9) 0.0442(5) Uani 1 1 d . . . . .
C36 C 0.6171(2) 0.35539(16) 0.61762(9) 0.0447(5) Uani 1 1 d . . . . .
H36 H 0.584367 0.365704 0.584313 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5715(2) 0.74914(16) 0.56813(9) 0.0431(5) Uani 1 1 d . . . . .
C10 C 0.0878(2) 0.36036(17) 0.43040(9) 0.0479(6) Uani 1 1 d . . . . .
H10 H 0.123256 0.370903 0.463191 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1456(2) 0.75351(18) 0.47761(8) 0.0446(5) Uani 1 1 d . . . . .
C32 C 0.6523(2) 0.82415(18) 0.64812(10) 0.0543(6) Uani 1 1 d . . . . .
H32 H 0.685538 0.816376 0.681516 0.065 Uiso 1 1 calc R U . . .
C19 C 0.3568(2) 0.17545(18) 0.69596(10) 0.0549(6) Uani 1 1 d . . . . .
H19 H 0.386090 0.183001 0.730019 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3186(2) 0.64363(17) 0.66683(9) 0.0506(6) Uani 1 1 d . . . . .
H23 H 0.280058 0.633569 0.634615 0.061 Uiso 1 1 calc R U . . .
C6 C 0.0548(3) 0.82864(19) 0.39956(10) 0.0574(6) Uani 1 1 d . . . . .
H6 H 0.017246 0.820823 0.366988 0.069 Uiso 1 1 calc R U . . .
C29 C 0.5410(2) 0.65737(18) 0.53784(9) 0.0489(6) Uani 1 1 d . . . . .
C3 C 0.1800(2) 0.66173(18) 0.50710(9) 0.0488(6) Uani 1 1 d . . . . .
C15 C 0.2799(2) 0.43714(17) 0.61167(9) 0.0491(6) Uani 1 1 d . . . . .
H15 H 0.269210 0.498233 0.594096 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6135(2) 0.56163(16) 0.61303(8) 0.0418(5) Uani 1 1 d . . . . .
C28 C 0.5661(2) 0.56336(17) 0.56479(9) 0.0491(6) Uani 1 1 d . . . . .
H28 H 0.548630 0.502401 0.548049 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3189(2) 0.43784(16) 0.66147(9) 0.0432(5) Uani 1 1 d . . . . .
C16 C 0.2542(2) 0.34292(18) 0.58470(9) 0.0501(6) Uani 1 1 d . . . . .
C2 C 0.1489(2) 0.56775(19) 0.48125(9) 0.0482(6) Uani 1 1 d . . . . .
H2 H 0.168554 0.506655 0.497422 0.058 Uiso 1 1 calc R U . . .
C1 C 0.0924(2) 0.56665(16) 0.43462(8) 0.0428(5) Uani 1 1 d . . . . .
C38 C 0.6834(2) 0.23532(17) 0.68505(9) 0.0467(5) Uani 1 1 d . . . . .
C11 C 0.0743(2) 0.26552(18) 0.41413(9) 0.0507(6) Uani 1 1 d . . . . .
H11 H 0.098356 0.213185 0.436331 0.061 Uiso 1 1 calc R U . . .
C37 C 0.6333(2) 0.26059(18) 0.63373(9) 0.0482(6) Uani 1 1 d . . . . .
H37 H 0.611616 0.208056 0.611221 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0231(2) 0.23986(18) 0.36268(10) 0.0513(6) Uani 1 1 d . . . . .
C25 C 0.4049(2) 0.76364(18) 0.73030(9) 0.0502(6) Uani 1 1 d . . . . .
C35 C 0.5518(2) 0.84603(18) 0.54772(10) 0.0555(6) Uani 1 1 d . . . . .
H35 H 0.518387 0.854939 0.514429 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1703(3) 0.85034(19) 0.49743(10) 0.0574(6) Uani 1 1 d . . . . .
H9 H 0.208989 0.858882 0.529742 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4805(3) 0.8978(2) 0.78302(11) 0.0694(8) Uani 1 1 d . . . . .
H26A H 0.440463 0.868849 0.812859 0.104 Uiso 1 1 calc R U . . .
H26B H 0.476702 0.970405 0.785127 0.104 Uiso 1 1 calc R U . . .
H26C H 0.565442 0.876586 0.782413 0.104 Uiso 1 1 calc R U . . .
C24 C 0.3432(2) 0.73819(19) 0.68139(9) 0.0549(6) Uani 1 1 d . . . . .
H24 H 0.319739 0.790680 0.659164 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2698(2) 0.15432(19) 0.59351(10) 0.0567(6) Uani 1 1 d . . . . .
H22 H 0.241078 0.145699 0.559440 0.068 Uiso 1 1 calc R U . . .
C20 C 0.3421(3) 0.08138(19) 0.67420(11) 0.0620(7) Uani 1 1 d . . . . .
H20 H 0.360899 0.023485 0.693402 0.074 Uiso 1 1 calc R U . . .
C21 C 0.2991(3) 0.07350(19) 0.62362(11) 0.0628(7) Uani 1 1 d . . . . .
C34 C 0.5831(3) 0.92719(18) 0.57807(11) 0.0615(7) Uani 1 1 d . . . . .
C8 C 0.1359(3) 0.9320(2) 0.46778(11) 0.0644(7) Uani 1 1 d . . . . .
C7 C 0.0791(3) 0.9230(2) 0.41956(11) 0.0659(7) Uani 1 1 d . . . . .
H7 H 0.057267 0.980585 0.400700 0.079 Uiso 1 1 calc R U . . .
C33 C 0.6328(3) 0.91843(19) 0.62725(11) 0.0622(7) Uani 1 1 d . . . . .
H33 H 0.653235 0.976094 0.646355 0.075 Uiso 1 1 calc R U . . .
C39 C 0.7433(3) 0.1030(2) 0.74193(11) 0.0747(9) Uani 1 1 d . . . . .
H39A H 0.824866 0.130711 0.746519 0.112 Uiso 1 1 calc R U . . .
H39B H 0.747602 0.030354 0.742932 0.112 Uiso 1 1 calc R U . . .
H39C H 0.690829 0.126631 0.769446 0.112 Uiso 1 1 calc R U . . .
C13 C -0.0293(3) 0.1057(2) 0.30563(11) 0.0802(9) Uani 1 1 d . . . . .
H13A H -0.111630 0.131365 0.300303 0.120 Uiso 1 1 calc R U . . .
H13B H -0.030915 0.032975 0.304808 0.120 Uiso 1 1 calc R U . . .
H13C H 0.023525 0.130333 0.278463 0.120 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
S1 C36 1.729(2) . ?
S1 C27 1.760(2) . ?
S3 C10 1.727(2) . ?
S3 C1 1.760(2) . ?
S2 C23 1.724(2) . ?
S2 C14 1.756(2) . ?
O12 C18 1.383(3) . ?
O12 C14 1.358(3) . ?
O7 C31 1.383(3) . ?
O7 C27 1.362(3) . ?
O2 C5 1.380(3) . ?
O2 C1 1.359(3) . ?
O9 C38 1.208(3) . ?
F3 C34 1.363(3) . ?
O15 C25 1.345(3) . ?
O15 C26 1.442(3) . ?
O1 C3 1.228(3) . ?
O6 C29 1.226(3) . ?
O4 C12 1.204(3) . ?
O11 C16 1.226(3) . ?
F4 C21 1.365(3) . ?
O10 C38 1.338(3) . ?
O10 C39 1.449(3) . ?
F1 C8 1.356(3) . ?
O14 C25 1.202(3) . ?
O5 C12 1.338(3) . ?
O5 C13 1.446(3) . ?
C18 C17 1.378(3) . ?
C18 C19 1.389(3) . ?
C31 C30 1.378(3) . ?
C31 C32 1.394(3) . ?
C5 C4 1.375(3) . ?
C5 C6 1.393(3) . ?
C17 C16 1.469(3) . ?
C17 C22 1.399(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.328(3) . ?
C30 C29 1.474(3) . ?
C30 C35 1.397(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.327(3) . ?
C4 C3 1.473(3) . ?
C4 C9 1.400(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.328(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(4) . ?
C29 C28 1.444(3) . ?
C3 C2 1.444(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.338(3) . ?
C15 C16 1.448(3) . ?
C27 C28 1.333(3) . ?
C28 H28 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.336(3) . ?
C38 C37 1.455(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.464(3) . ?
C37 H37 0.9300 . ?
C25 C24 1.453(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.364(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.368(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.352(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(4) . ?
C34 C33 1.369(4) . ?
C8 C7 1.379(4) . ?
C7 H7 0.9300 . ?
C33 H33 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
C36 S1 C27 102.67(11) . . ?
C10 S3 C1 102.79(11) . . ?
C23 S2 C14 102.75(11) . . ?
C14 O12 C18 118.91(17) . . ?
C27 O7 C31 118.69(16) . . ?
C1 O2 C5 118.57(17) . . ?
C25 O15 C26 116.3(2) . . ?
C38 O10 C39 115.67(19) . . ?
C12 O5 C13 115.9(2) . . ?
O12 C18 C19 115.7(2) . . ?
C17 C18 O12 121.5(2) . . ?
C17 C18 C19 122.8(2) . . ?
O7 C31 C32 115.68(19) . . ?
C30 C31 O7 121.87(19) . . ?
C30 C31 C32 122.5(2) . . ?
O2 C5 C6 115.4(2) . . ?
C4 C5 O2 122.0(2) . . ?
C4 C5 C6 122.6(2) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 C22 118.2(2) . . ?
C22 C17 C16 121.7(2) . . ?
S1 C36 H36 118.1 . . ?
C37 C36 S1 123.89(18) . . ?
C37 C36 H36 118.1 . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 C35 118.6(2) . . ?
C35 C30 C29 121.5(2) . . ?
S3 C10 H10 117.9 . . ?
C11 C10 S3 124.22(19) . . ?
C11 C10 H10 117.9 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 C9 118.9(2) . . ?
C9 C4 C3 121.2(2) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 117.9(2) . . ?
C33 C32 H32 121.0 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 117.9(2) . . ?
C20 C19 H19 121.0 . . ?
S2 C23 H23 118.0 . . ?
C24 C23 S2 123.99(19) . . ?
C24 C23 H23 118.0 . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 H6 121.1 . . ?
O6 C29 C30 122.0(2) . . ?
O6 C29 C28 123.5(2) . . ?
C28 C29 C30 114.5(2) . . ?
O1 C3 C4 122.0(2) . . ?
O1 C3 C2 123.5(2) . . ?
C2 C3 C4 114.49(19) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
O7 C27 S1 104.81(14) . . ?
C28 C27 S1 131.83(18) . . ?
C28 C27 O7 123.4(2) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.8(2) . . ?
C27 C28 H28 119.1 . . ?
O12 C14 S2 105.18(15) . . ?
C15 C14 S2 131.31(18) . . ?
C15 C14 O12 123.5(2) . . ?
O11 C16 C17 122.3(2) . . ?
O11 C16 C15 123.1(2) . . ?
C15 C16 C17 114.62(19) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 C3 121.4(2) . . ?
C1 C2 H2 119.3 . . ?
O2 C1 S3 105.10(15) . . ?
C2 C1 S3 131.28(18) . . ?
C2 C1 O2 123.6(2) . . ?
O9 C38 O10 123.4(2) . . ?
O9 C38 C37 124.7(2) . . ?
O10 C38 C37 111.9(2) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.7(2) . . ?
C12 C11 H11 118.6 . . ?
C36 C37 C38 122.9(2) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
O4 C12 O5 123.6(2) . . ?
O4 C12 C11 125.0(2) . . ?
O5 C12 C11 111.4(2) . . ?
O15 C25 C24 111.8(2) . . ?
O14 C25 O15 123.0(2) . . ?
O14 C25 C24 125.2(2) . . ?
C30 C35 H35 121.0 . . ?
C34 C35 C30 118.0(2) . . ?
C34 C35 H35 121.0 . . ?
C4 C9 H9 121.1 . . ?
C8 C9 C4 117.9(2) . . ?
C8 C9 H9 121.1 . . ?
O15 C26 H26A 109.5 . . ?
O15 C26 H26B 109.5 . . ?
O15 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24 C25 123.2(2) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C17 C22 H22 120.8 . . ?
C21 C22 C17 118.4(2) . . ?
C21 C22 H22 120.8 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(2) . . ?
C21 C20 H20 120.4 . . ?
F4 C21 C20 117.3(2) . . ?
C22 C21 F4 119.1(2) . . ?
C22 C21 C20 123.5(2) . . ?
F3 C34 C35 118.7(2) . . ?
F3 C34 C33 117.9(2) . . ?
C35 C34 C33 123.4(2) . . ?
F1 C8 C9 119.1(3) . . ?
F1 C8 C7 117.8(3) . . ?
C9 C8 C7 123.0(2) . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 H33 120.2 . . ?
O10 C39 H39A 109.5 . . ?
O10 C39 H39B 109.5 . . ?
O10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
S1 C36 C37 C38 0.1(4) . . . . ?
S1 C27 C28 C29 -179.97(19) . . . . ?
S3 C10 C11 C12 1.8(4) . . . . ?
S2 C23 C24 C25 1.1(4) . . . . ?
O12 C18 C17 C16 0.6(3) . . . . ?
O12 C18 C17 C22 -179.5(2) . . . . ?
O12 C18 C19 C20 179.4(2) . . . . ?
O7 C31 C30 C29 -0.5(4) . . . . ?
O7 C31 C30 C35 179.6(2) . . . . ?
O7 C31 C32 C33 -179.9(2) . . . . ?
O7 C27 C28 C29 0.0(4) . . . . ?
O2 C5 C4 C3 -0.2(3) . . . . ?
O2 C5 C4 C9 179.6(2) . . . . ?
O2 C5 C6 C7 -180.0(2) . . . . ?
O9 C38 C37 C36 1.2(4) . . . . ?
F3 C34 C33 C32 179.6(3) . . . . ?
O15 C25 C24 C23 -179.8(2) . . . . ?
O1 C3 C2 C1 178.6(2) . . . . ?
O6 C29 C28 C27 179.3(3) . . . . ?
O10 C38 C37 C36 -178.9(2) . . . . ?
F1 C8 C7 C6 -179.8(3) . . . . ?
O14 C25 C24 C23 0.3(4) . . . . ?
C18 O12 C14 S2 -177.95(15) . . . . ?
C18 O12 C14 C15 0.9(3) . . . . ?
C18 C17 C16 O11 -176.6(2) . . . . ?
C18 C17 C16 C15 3.0(3) . . . . ?
C18 C17 C22 C21 0.0(4) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C31 O7 C27 S1 -179.88(15) . . . . ?
C31 O7 C27 C28 0.2(3) . . . . ?
C31 C30 C29 O6 -179.1(2) . . . . ?
C31 C30 C29 C28 0.6(3) . . . . ?
C31 C30 C35 C34 0.3(4) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C5 O2 C1 S3 179.63(16) . . . . ?
C5 O2 C1 C2 -1.2(3) . . . . ?
C5 C4 C3 O1 -179.0(2) . . . . ?
C5 C4 C3 C2 0.1(3) . . . . ?
C5 C4 C9 C8 0.1(4) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C17 C22 C21 F4 179.5(2) . . . . ?
C17 C22 C21 C20 -0.1(4) . . . . ?
C36 S1 C27 O7 -179.23(15) . . . . ?
C36 S1 C27 C28 0.7(3) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C30 C29 C28 C27 -0.3(4) . . . . ?
C30 C35 C34 F3 -179.9(2) . . . . ?
C30 C35 C34 C33 0.1(4) . . . . ?
C10 S3 C1 O2 178.84(15) . . . . ?
C10 S3 C1 C2 -0.3(3) . . . . ?
C10 C11 C12 O4 1.1(4) . . . . ?
C10 C11 C12 O5 -179.2(2) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C4 C3 C2 C1 -0.6(3) . . . . ?
C4 C9 C8 F1 179.5(2) . . . . ?
C4 C9 C8 C7 -0.4(4) . . . . ?
C32 C31 C30 C29 179.5(2) . . . . ?
C32 C31 C30 C35 -0.4(4) . . . . ?
C19 C18 C17 C16 -179.7(2) . . . . ?
C19 C18 C17 C22 0.2(4) . . . . ?
C19 C20 C21 F4 -179.7(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C23 S2 C14 O12 -178.49(15) . . . . ?
C23 S2 C14 C15 2.7(3) . . . . ?
C6 C5 C4 C3 -179.2(2) . . . . ?
C6 C5 C4 C9 0.6(4) . . . . ?
C29 C30 C35 C34 -179.6(2) . . . . ?
C3 C4 C9 C8 179.9(2) . . . . ?
C3 C2 C1 S3 -179.88(19) . . . . ?
C3 C2 C1 O2 1.2(4) . . . . ?
C27 S1 C36 C37 179.4(2) . . . . ?
C27 O7 C31 C30 0.1(3) . . . . ?
C27 O7 C31 C32 -179.9(2) . . . . ?
C14 S2 C23 C24 -172.5(2) . . . . ?
C14 O12 C18 C17 -2.7(3) . . . . ?
C14 O12 C18 C19 177.6(2) . . . . ?
C14 C15 C16 O11 174.9(3) . . . . ?
C14 C15 C16 C17 -4.7(3) . . . . ?
C16 C17 C22 C21 179.9(2) . . . . ?
C16 C15 C14 S2 -178.53(19) . . . . ?
C16 C15 C14 O12 2.9(4) . . . . ?
C1 S3 C10 C11 -176.9(2) . . . . ?
C1 O2 C5 C4 0.7(3) . . . . ?
C1 O2 C5 C6 179.8(2) . . . . ?
C35 C30 C29 O6 0.8(4) . . . . ?
C35 C30 C29 C28 -179.5(2) . . . . ?
C35 C34 C33 C32 -0.5(5) . . . . ?
C9 C4 C3 O1 1.1(4) . . . . ?
C9 C4 C3 C2 -179.7(2) . . . . ?
C9 C8 C7 C6 0.1(5) . . . . ?
C26 O15 C25 O14 0.7(4) . . . . ?
C26 O15 C25 C24 -179.2(2) . . . . ?
C22 C17 C16 O11 3.4(4) . . . . ?
C22 C17 C16 C15 -177.0(2) . . . . ?
C39 O10 C38 O9 -0.6(4) . . . . ?
C39 O10 C38 C37 179.5(2) . . . . ?
C13 O5 C12 O4 1.1(4) . . . . ?
C13 O5 C12 C11 -178.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1ATKES5P_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2390500'
loop_
_audit_author_name
_audit_author_address
'EMAN ALI SK'
;INDIAN INSTITUTE OF TECHNOLOGY GUWAHATI
India
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 O6 S'
_chemical_formula_sum            'C18 H18 O6 S'
_chemical_formula_weight         362.38

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'
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                   9.2431(5)
_cell_length_b                   7.5910(4)
_cell_length_c                   26.1848(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.560(2)
_cell_angle_gamma                90
_cell_volume                     1821.27(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9289
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            40579
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.547
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3178
_reflns_number_gt                2709
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.1000P)²+0.3003P] 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         3178
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1720
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_restrained_S_all      1.322
_refine_ls_shift/su_max          0.012
_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
S1 S 0.30031(7) 0.12972(10) 0.34703(2) 0.0613(3) Uani 1 1 d . . . . .
O1 O 0.45679(19) 0.4040(2) 0.37681(6) 0.0526(5) Uani 1 1 d . . . . .
O3 O 0.60975(19) 0.1281(3) 0.32192(7) 0.0693(6) Uani 1 1 d . . . . .
O5 O 0.0620(2) 0.1811(3) 0.18904(7) 0.0672(5) Uani 1 1 d . . . . .
O6 O 0.0514(2) 0.0909(4) 0.26971(8) 0.0824(7) Uani 1 1 d . . . . .
O2 O 0.6397(3) 0.1999(3) 0.51405(7) 0.0829(7) Uani 1 1 d . . . . .
O4 O 0.5652(2) 0.2808(4) 0.24953(10) 0.1019(9) Uani 1 1 d . . . . .
C11 C 0.3642(3) 0.1807(3) 0.28845(9) 0.0483(6) Uani 1 1 d . . . . .
C5 C 0.5559(3) 0.5022(3) 0.40883(9) 0.0496(6) Uani 1 1 d . . . . .
C4 C 0.6224(3) 0.4381(3) 0.45565(9) 0.0494(6) Uani 1 1 d . . . . .
C15 C 0.2770(3) 0.1820(4) 0.24399(9) 0.0546(6) Uani 1 1 d . . . . .
H15 H 0.319233 0.207505 0.214514 0.066 Uiso 1 1 calc R U . . .
C12 C 0.5242(3) 0.2049(4) 0.28472(10) 0.0578(6) Uani 1 1 d . . . . .
C16 C 0.1182(3) 0.1465(4) 0.23726(10) 0.0561(6) Uani 1 1 d . . . . .
C3 C 0.5844(3) 0.2621(3) 0.47299(9) 0.0559(6) Uani 1 1 d . . . . .
C2 C 0.4824(3) 0.1663(3) 0.43676(9) 0.0525(6) Uani 1 1 d . . . . .
H2 H 0.453998 0.053237 0.444798 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7235(3) 0.5437(4) 0.48496(10) 0.0647(7) Uani 1 1 d . . . . .
H9 H 0.769860 0.501516 0.516250 0.078 Uiso 1 1 calc R U . . .
C1 C 0.4285(3) 0.2387(3) 0.39176(8) 0.0477(6) Uani 1 1 d . . . . .
C6 C 0.5851(3) 0.6696(4) 0.39241(11) 0.0667(8) Uani 1 1 d . . . . .
H6 H 0.537714 0.712997 0.361432 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6844(4) 0.7700(4) 0.42228(14) 0.0807(9) Uani 1 1 d . . . . .
H7 H 0.704381 0.882726 0.411204 0.097 Uiso 1 1 calc R U . . .
C8 C 0.7570(4) 0.7097(4) 0.46890(14) 0.0793(9) Uani 1 1 d . . . . .
C17 C -0.0937(3) 0.1537(5) 0.17541(12) 0.0778(9) Uani 1 1 d . . . . .
H17A H -0.148162 0.235894 0.193881 0.093 Uiso 1 1 calc R U . . .
H17B H -0.120149 0.034748 0.184053 0.093 Uiso 1 1 calc R U . . .
C10 C 0.8687(5) 0.8241(6) 0.50159(19) 0.1212(16) Uani 1 1 d . . . . .
H10A H 0.954446 0.835674 0.484762 0.182 Uiso 1 1 calc R U . . .
H10B H 0.894308 0.770322 0.534720 0.182 Uiso 1 1 calc R U . . .
H10C H 0.827751 0.938567 0.505880 0.182 Uiso 1 1 calc R U . . .
C13 C 0.7664(3) 0.1352(6) 0.31921(13) 0.0965(13) Uani 1 1 d . . . . .
H13A H 0.804837 0.016172 0.319701 0.116 Uiso 1 1 calc R U . . .
H13B H 0.782997 0.189426 0.286950 0.116 Uiso 1 1 calc R U . . .
C18 C -0.1259(4) 0.1831(7) 0.11938(13) 0.1067(13) Uani 1 1 d . . . . .
H18A H -0.095714 0.299579 0.111241 0.160 Uiso 1 1 calc R U . . .
H18B H -0.228915 0.170638 0.108871 0.160 Uiso 1 1 calc R U . . .
H18C H -0.074191 0.098039 0.101564 0.160 Uiso 1 1 calc R U . . .
C14 C 0.8413(4) 0.2307(7) 0.36020(17) 0.1137(15) Uani 1 1 d . . . . .
H14A H 0.816168 0.353116 0.356395 0.171 Uiso 1 1 calc R U . . .
H14B H 0.944498 0.216738 0.360183 0.171 Uiso 1 1 calc R U . . .
H14C H 0.814479 0.187648 0.392135 0.171 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
S1 C11 1.758(2) . ?
S1 C1 1.759(2) . ?
O1 C1 1.350(3) . ?
O1 C5 1.377(3) . ?
O3 C12 1.308(3) . ?
O3 C13 1.460(3) . ?
O5 C16 1.327(3) . ?
O5 C17 1.451(3) . ?
O6 C16 1.192(3) . ?
O2 C3 1.223(3) . ?
O4 C12 1.191(3) . ?
C11 C15 1.326(3) . ?
C11 C12 1.506(3) . ?
C5 C6 1.380(3) . ?
C5 C4 1.385(3) . ?
C4 C9 1.384(3) . ?
C4 C3 1.468(3) . ?
C15 C16 1.480(4) . ?
C3 C2 1.443(3) . ?
C2 C1 1.336(3) . ?
C9 C8 1.377(4) . ?
C6 C7 1.358(5) . ?
C7 C8 1.391(5) . ?
C8 C10 1.523(5) . ?
C17 C18 1.475(4) . ?
C13 C14 1.400(5) . ?

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
C11 S1 C1 101.73(11) . . ?
C1 O1 C5 117.72(17) . . ?
C12 O3 C13 117.0(2) . . ?
C16 O5 C17 117.2(2) . . ?
C15 C11 C12 115.5(2) . . ?
C15 C11 S1 122.18(19) . . ?
C12 C11 S1 121.94(17) . . ?
O1 C5 C6 116.8(2) . . ?
O1 C5 C4 122.1(2) . . ?
C6 C5 C4 121.1(2) . . ?
C9 C4 C5 118.4(2) . . ?
C9 C4 C3 121.8(2) . . ?
C5 C4 C3 119.8(2) . . ?
C11 C15 C16 125.6(2) . . ?
O4 C12 O3 124.7(3) . . ?
O4 C12 C11 121.7(2) . . ?
O3 C12 C11 113.6(2) . . ?
O6 C16 O5 125.0(2) . . ?
O6 C16 C15 125.4(2) . . ?
O5 C16 C15 109.6(2) . . ?
O2 C3 C2 123.0(2) . . ?
O2 C3 C4 122.2(2) . . ?
C2 C3 C4 114.7(2) . . ?
C1 C2 C3 120.6(2) . . ?
C8 C9 C4 121.6(3) . . ?
C2 C1 O1 125.0(2) . . ?
C2 C1 S1 122.30(19) . . ?
O1 C1 S1 112.53(16) . . ?
C7 C6 C5 118.8(3) . . ?
C6 C7 C8 122.2(3) . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 C10 120.9(3) . . ?
C7 C8 C10 121.3(3) . . ?
O5 C17 C18 106.7(3) . . ?
C14 C13 O3 112.0(3) . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.038

