# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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
_database_code_depnum_ccdc_archive 'CCDC 2142263'
loop_
_audit_author_name
_audit_author_address
'Edward R.T. Tiekink'
;Sunway University
Malaysia
;
_audit_update_record             
;
2022-01-15 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_vrf_PLAT155_shelx               
;
PROBLEM: The Triclinic Unitcell is NOT Reduced ..........     Please Do !  
RESPONSE: The unit-cell was chosen so as to be consistent with the 
isostructural bromo and iodo analogues.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H10 O4 S2, C7 H5 Cl O2, C3 H7 N O'
_chemical_formula_sum            'C24 H22 Cl N O7 S2'
_chemical_formula_weight         535.99

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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.47300(10)
_cell_length_b                   7.6103(2)
_cell_length_c                   21.7932(4)
_cell_angle_alpha                94.377(2)
_cell_angle_beta                 100.099(2)
_cell_angle_gamma                97.933(2)
_cell_volume                     1202.10(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11220
_cell_measurement_theta_max      76.2580
_cell_measurement_theta_min      4.1430

_exptl_crystal_description       slab
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    3.436
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.699

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2558
_diffrn_reflns_number            17234
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.143
_diffrn_reflns_theta_max         75.295
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4966
_reflns_number_gt                4677
_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 (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    
;
'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_refine_special_details          
;
Owing to poor agreement, one reflection, i.e. (-6 -5 3), was removed from
the final cycles of refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+0.6122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4966
_refine_ls_number_parameters     327
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_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
Cl1 Cl 0.95196(5) 1.24461(5) 0.33259(2) 0.02537(9) Uani 1 1 d . . . . .
O1 O 0.76068(15) 0.56793(13) 0.50230(5) 0.0242(2) Uani 1 1 d . . . . .
O2 O 0.63922(15) 0.78245(14) 0.54888(5) 0.0224(2) Uani 1 1 d D . . . .
H2O H 0.616(3) 0.703(2) 0.5728(8) 0.034 Uiso 1 1 d D U . . .
C1 C 0.72522(18) 0.72018(18) 0.50601(6) 0.0167(3) Uani 1 1 d . . . . .
C2 C 0.77670(17) 0.85073(18) 0.46257(6) 0.0158(3) Uani 1 1 d . . . . .
C3 C 0.85793(19) 0.79510(19) 0.41286(6) 0.0187(3) Uani 1 1 d . . . . .
H3 H 0.877311 0.674718 0.406822 0.022 Uiso 1 1 calc R U . . .
C4 C 0.91016(19) 0.9159(2) 0.37236(6) 0.0200(3) Uani 1 1 d . . . . .
H4 H 0.964612 0.879100 0.338247 0.024 Uiso 1 1 calc R U . . .
C5 C 0.88179(18) 1.09132(19) 0.38236(6) 0.0189(3) Uani 1 1 d . . . . .
C6 C 0.80033(19) 1.14942(19) 0.43102(7) 0.0200(3) Uani 1 1 d . . . . .
H6 H 0.781258 1.269952 0.436841 0.024 Uiso 1 1 calc R U . . .
C7 C 0.74724(19) 1.02722(19) 0.47107(6) 0.0186(3) Uani 1 1 d . . . . .
H7 H 0.690361 1.064143 0.504554 0.022 Uiso 1 1 calc R U . . .
S1 S 0.47361(5) 0.54578(4) 0.74238(2) 0.01727(8) Uani 1 1 d . . . . .
S2 S 0.51241(4) 0.58605(4) 0.83804(2) 0.01537(8) Uani 1 1 d . . . . .
O3 O 0.55709(14) 0.54155(13) 0.62496(5) 0.0201(2) Uani 1 1 d . . . . .
O4 O 0.71427(16) 0.34493(14) 0.58565(5) 0.0250(2) Uani 1 1 d D . . . .
H4O H 0.719(3) 0.417(2) 0.5589(8) 0.038 Uiso 1 1 d D U . . .
O5 O 0.57587(13) 0.68528(14) 0.96036(5) 0.0209(2) Uani 1 1 d . . . . .
O6 O 0.36356(14) 0.76584(15) 1.01341(5) 0.0229(2) Uani 1 1 d D . . . .
H6O H 0.455(2) 0.810(3) 1.0408(8) 0.034 Uiso 1 1 d D U . . .
C8 C 0.61716(18) 0.39936(18) 0.62625(6) 0.0164(3) Uani 1 1 d . . . . .
C9 C 0.58551(17) 0.27383(17) 0.67327(6) 0.0151(2) Uani 1 1 d . . . . .
C10 C 0.62380(18) 0.10014(18) 0.66308(6) 0.0184(3) Uani 1 1 d . . . . .
H10 H 0.671127 0.066907 0.626904 0.022 Uiso 1 1 calc R U . . .
C11 C 0.59384(19) -0.02377(18) 0.70483(7) 0.0203(3) Uani 1 1 d . . . . .
H11 H 0.620616 -0.141175 0.697535 0.024 Uiso 1 1 calc R U . . .
C12 C 0.52402(18) 0.02539(18) 0.75766(6) 0.0178(3) Uani 1 1 d . . . . .
H12 H 0.501733 -0.059545 0.786271 0.021 Uiso 1 1 calc R U . . .
C13 C 0.48668(17) 0.19704(18) 0.76894(6) 0.0160(3) Uani 1 1 d . . . . .
H13 H 0.439921 0.228951 0.805361 0.019 Uiso 1 1 calc R U . . .
C14 C 0.51714(17) 0.32337(17) 0.72728(6) 0.0142(2) Uani 1 1 d . . . . .
C15 C 0.28899(17) 0.53253(17) 0.85651(6) 0.0150(2) Uani 1 1 d . . . . .
C16 C 0.14196(19) 0.43617(18) 0.81315(7) 0.0190(3) Uani 1 1 d . . . . .
H16 H 0.159667 0.396820 0.772523 0.023 Uiso 1 1 calc R U . . .
C17 C -0.03032(19) 0.3974(2) 0.82905(7) 0.0229(3) Uani 1 1 d . . . . .
H17 H -0.128764 0.329194 0.799523 0.028 Uiso 1 1 calc R U . . .
C18 C -0.05993(19) 0.4574(2) 0.88762(7) 0.0232(3) Uani 1 1 d . . . . .
H18 H -0.178227 0.431582 0.898133 0.028 Uiso 1 1 calc R U . . .
C19 C 0.08491(19) 0.55521(19) 0.93061(7) 0.0202(3) Uani 1 1 d . . . . .
H19 H 0.064430 0.598428 0.970452 0.024 Uiso 1 1 calc R U . . .
C20 C 0.26076(18) 0.59147(17) 0.91635(6) 0.0161(3) Uani 1 1 d . . . . .
C21 C 0.41580(18) 0.68593(18) 0.96522(6) 0.0168(3) Uani 1 1 d . . . . .
O7 O 0.63790(14) 0.91675(14) 1.09826(5) 0.0230(2) Uani 1 1 d . . . . .
N1 N 0.94823(16) 1.00224(15) 1.11548(5) 0.0184(2) Uani 1 1 d . . . . .
C22 C 0.78938(19) 0.92251(18) 1.08144(6) 0.0186(3) Uani 1 1 d . . . . .
H22 H 0.790989 0.865527 1.041248 0.022 Uiso 1 1 calc R U . . .
C23 C 1.1194(2) 1.0040(2) 1.09209(7) 0.0244(3) Uani 1 1 d . . . . .
H23A H 1.207694 0.953157 1.121694 0.037 Uiso 1 1 calc R U . . .
H23B H 1.170304 1.127014 1.087571 0.037 Uiso 1 1 calc R U . . .
H23C H 1.095324 0.932850 1.051261 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9594(2) 1.0885(2) 1.17824(7) 0.0238(3) Uani 1 1 d . . . . .
H24A H 0.835073 1.087932 1.186977 0.036 Uiso 1 1 calc R U . . .
H24B H 1.021330 1.211848 1.181136 0.036 Uiso 1 1 calc R U . . .
H24C H 1.029288 1.023778 1.208894 0.036 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
Cl1 C5 1.7424(14) . ?
O1 C1 1.2236(17) . ?
O2 C1 1.3182(17) . ?
O2 H2O 0.849(9) . ?
C1 C2 1.4822(18) . ?
C2 C7 1.3945(19) . ?
C2 C3 1.3976(19) . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(2) . ?
C6 C7 1.388(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
S1 C14 1.7842(13) . ?
S1 S2 2.0470(4) . ?
S2 C15 1.7857(13) . ?
O3 C8 1.2278(17) . ?
O4 C8 1.3166(17) . ?
O4 H4O 0.834(10) . ?
O5 C21 1.2199(17) . ?
O6 C21 1.3179(17) . ?
O6 H6O 0.838(10) . ?
C8 C9 1.4799(18) . ?
C9 C10 1.4002(19) . ?
C9 C14 1.4090(18) . ?
C10 C11 1.3826(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3858(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.3948(18) . ?
C13 H13 0.9500 . ?
C15 C16 1.3949(19) . ?
C15 C20 1.4071(18) . ?
C16 C17 1.390(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3985(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.4879(19) . ?
O7 C22 1.2458(18) . ?
N1 C22 1.3234(19) . ?
N1 C24 1.4547(17) . ?
N1 C23 1.4564(18) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C1 O2 H2O 109.7(14) . . ?
O1 C1 O2 123.15(12) . . ?
O1 C1 C2 122.55(12) . . ?
O2 C1 C2 114.30(11) . . ?
C7 C2 C3 119.95(12) . . ?
C7 C2 C1 121.09(12) . . ?
C3 C2 C1 118.96(12) . . ?
C4 C3 C2 119.88(13) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.06(12) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 122.15(13) . . ?
C6 C5 Cl1 118.69(11) . . ?
C4 C5 Cl1 119.17(11) . . ?
C5 C6 C7 118.39(13) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C2 120.56(12) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C14 S1 S2 103.97(4) . . ?
C15 S2 S1 105.27(5) . . ?
C8 O4 H4O 109.2(15) . . ?
C21 O6 H6O 110.5(15) . . ?
O3 C8 O4 122.86(12) . . ?
O3 C8 C9 122.91(12) . . ?
O4 C8 C9 114.23(12) . . ?
C10 C9 C14 119.38(12) . . ?
C10 C9 C8 118.50(12) . . ?
C14 C9 C8 122.12(12) . . ?
C11 C10 C9 121.04(13) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.27(13) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.63(12) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.59(12) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 119.08(12) . . ?
C13 C14 S1 120.76(10) . . ?
C9 C14 S1 120.16(10) . . ?
C16 C15 C20 119.32(12) . . ?
C16 C15 S2 121.90(10) . . ?
C20 C15 S2 118.77(10) . . ?
C17 C16 C15 120.35(13) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.66(14) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.27(13) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 121.13(13) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 119.23(13) . . ?
C19 C20 C21 119.60(12) . . ?
C15 C20 C21 121.14(11) . . ?
O5 C21 O6 124.22(13) . . ?
O5 C21 C20 121.78(12) . . ?
O6 C21 C20 113.99(11) . . ?
C22 N1 C24 121.35(12) . . ?
C22 N1 C23 121.30(12) . . ?
C24 N1 C23 117.34(12) . . ?
O7 C22 N1 124.76(13) . . ?
O7 C22 H22 117.6 . . ?
N1 C22 H22 117.6 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
O1 C1 C2 C7 -174.90(13) . . . . ?
O2 C1 C2 C7 4.79(18) . . . . ?
O1 C1 C2 C3 4.4(2) . . . . ?
O2 C1 C2 C3 -175.94(12) . . . . ?
C7 C2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C4 -178.84(12) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C3 C4 C5 Cl1 178.58(11) . . . . ?
C4 C5 C6 C7 0.5(2) . . . . ?
Cl1 C5 C6 C7 -179.05(11) . . . . ?
C5 C6 C7 C2 0.4(2) . . . . ?
C3 C2 C7 C6 -0.9(2) . . . . ?
C1 C2 C7 C6 178.35(13) . . . . ?
O3 C8 C9 C10 166.28(13) . . . . ?
O4 C8 C9 C10 -13.29(18) . . . . ?
O3 C8 C9 C14 -13.2(2) . . . . ?
O4 C8 C9 C14 167.21(12) . . . . ?
C14 C9 C10 C11 0.7(2) . . . . ?
C8 C9 C10 C11 -178.85(12) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C13 -0.7(2) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C12 C13 C14 C9 0.37(19) . . . . ?
C12 C13 C14 S1 -178.75(10) . . . . ?
C10 C9 C14 C13 -0.92(19) . . . . ?
C8 C9 C14 C13 178.57(12) . . . . ?
C10 C9 C14 S1 178.20(10) . . . . ?
C8 C9 C14 S1 -2.31(17) . . . . ?
S2 S1 C14 C13 28.05(11) . . . . ?
S2 S1 C14 C9 -151.05(9) . . . . ?
S1 S2 C15 C16 16.15(12) . . . . ?
S1 S2 C15 C20 -163.07(9) . . . . ?
C20 C15 C16 C17 -0.6(2) . . . . ?
S2 C15 C16 C17 -179.77(11) . . . . ?
C15 C16 C17 C18 1.5(2) . . . . ?
C16 C17 C18 C19 -0.6(2) . . . . ?
C17 C18 C19 C20 -1.2(2) . . . . ?
C18 C19 C20 C15 2.2(2) . . . . ?
C18 C19 C20 C21 -175.72(12) . . . . ?
C16 C15 C20 C19 -1.28(19) . . . . ?
S2 C15 C20 C19 177.96(10) . . . . ?
C16 C15 C20 C21 176.60(12) . . . . ?
S2 C15 C20 C21 -4.16(17) . . . . ?
C19 C20 C21 O5 163.14(13) . . . . ?
C15 C20 C21 O5 -14.7(2) . . . . ?
C19 C20 C21 O6 -15.91(18) . . . . ?
C15 C20 C21 O6 166.22(12) . . . . ?
C24 N1 C22 O7 1.7(2) . . . . ?
C23 N1 C22 O7 -179.53(14) . . . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2142265'
loop_
_audit_author_name
_audit_author_address
'Edward R.T. Tiekink'
;Sunway University
Malaysia
;
_audit_update_record             
;
2022-01-15 deposited with the CCDC.	2022-07-11 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         'C14 H10 O4 S2, C7 H5 I O2, C3 H7 N O'
_chemical_formula_sum            'C24 H22 I N O7 S2'
_chemical_formula_weight         627.44

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'
I I -0.3257 6.8362 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.45400(10)
_cell_length_b                   7.67710(10)
_cell_length_c                   22.1343(2)
_cell_angle_alpha                93.9320(10)
_cell_angle_beta                 98.3930(10)
_cell_angle_gamma                97.7150(10)
_cell_volume                     1236.70(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36536
_cell_measurement_theta_max      76.0130
_cell_measurement_theta_min      4.0470

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    12.147
_shelx_estimated_absorpt_T_min   0.192
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.331

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2558
_diffrn_reflns_number            60109
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.054
_diffrn_reflns_theta_max         76.172
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5159
_reflns_number_gt                5039
_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 (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    
;
'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_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)+(0.0435P)²+1.3483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5159
_refine_ls_number_parameters     327
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_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
I1 I 0.95803(2) 1.27107(2) 0.32683(2) 0.02346(6) Uani 1 1 d . . . . .
O1 O 0.7500(3) 0.5568(2) 0.50270(8) 0.0269(4) Uani 1 1 d . . . . .
O2 O 0.6319(3) 0.7696(2) 0.55091(8) 0.0244(4) Uani 1 1 d D . . . .
H2O H 0.601(5) 0.690(3) 0.5732(14) 0.037 Uiso 1 1 d D U . . .
C1 C 0.7180(3) 0.7093(3) 0.50788(11) 0.0195(5) Uani 1 1 d . . . . .
C2 C 0.7726(3) 0.8410(3) 0.46567(11) 0.0187(4) Uani 1 1 d . . . . .
C3 C 0.8556(3) 0.7886(3) 0.41615(11) 0.0214(5) Uani 1 1 d . . . . .
H3 H 0.875772 0.669659 0.409745 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9086(3) 0.9108(3) 0.37620(11) 0.0223(5) Uani 1 1 d . . . . .
H4 H 0.964046 0.875996 0.342175 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8793(3) 1.0848(3) 0.38674(11) 0.0196(5) Uani 1 1 d . . . . .
C6 C 0.7972(3) 1.1391(3) 0.43577(11) 0.0221(5) Uani 1 1 d . . . . .
H6 H 0.778058 1.258381 0.442276 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7436(3) 1.0158(3) 0.47509(11) 0.0213(5) Uani 1 1 d . . . . .
H7 H 0.686593 1.050859 0.508726 0.026 Uiso 1 1 calc R U . . .
S1 S 0.48794(8) 0.53762(7) 0.74501(2) 0.01812(12) Uani 1 1 d . . . . .
S2 S 0.52431(7) 0.57594(7) 0.83872(2) 0.01637(11) Uani 1 1 d . . . . .
O3 O 0.5476(2) 0.5279(2) 0.62638(7) 0.0201(3) Uani 1 1 d . . . . .
O4 O 0.6965(3) 0.3295(2) 0.58349(8) 0.0254(4) Uani 1 1 d D . . . .
H4O H 0.713(5) 0.404(4) 0.5583(13) 0.038 Uiso 1 1 d D U . . .
O5 O 0.5850(2) 0.6760(2) 0.95881(8) 0.0214(3) Uani 1 1 d . . . . .
O6 O 0.3723(2) 0.7606(3) 1.01190(8) 0.0243(4) Uani 1 1 d D . . . .
H6O H 0.460(3) 0.805(4) 1.0383(12) 0.036 Uiso 1 1 d D U . . .
C8 C 0.6061(3) 0.3854(3) 0.62614(10) 0.0174(4) Uani 1 1 d . . . . .
C9 C 0.5805(3) 0.2624(3) 0.67375(10) 0.0165(4) Uani 1 1 d . . . . .
C10 C 0.6133(3) 0.0885(3) 0.66298(11) 0.0206(5) Uani 1 1 d . . . . .
H10 H 0.654540 0.053666 0.625987 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5868(3) -0.0329(3) 0.70498(12) 0.0231(5) Uani 1 1 d . . . . .
H11 H 0.609733 -0.150452 0.697057 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5262(3) 0.0180(3) 0.75903(11) 0.0200(5) Uani 1 1 d . . . . .
H12 H 0.506015 -0.065837 0.787863 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4949(3) 0.1908(3) 0.77139(11) 0.0173(4) Uani 1 1 d . . . . .
H13 H 0.454669 0.224471 0.808707 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5223(3) 0.3143(3) 0.72923(10) 0.0159(4) Uani 1 1 d . . . . .
C15 C 0.3000(3) 0.5317(3) 0.85855(11) 0.0163(4) Uani 1 1 d . . . . .
C16 C 0.1529(3) 0.4417(3) 0.81705(11) 0.0199(5) Uani 1 1 d . . . . .
H16 H 0.171167 0.402107 0.777093 0.024 Uiso 1 1 calc R U . . .
C17 C -0.0213(3) 0.4093(3) 0.83380(12) 0.0242(5) Uani 1 1 d . . . . .
H17 H -0.120330 0.346105 0.805379 0.029 Uiso 1 1 calc R U . . .
C18 C -0.0505(3) 0.4687(4) 0.89161(13) 0.0255(5) Uani 1 1 d . . . . .
H18 H -0.169081 0.446542 0.902898 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0945(3) 0.5606(3) 0.93276(12) 0.0220(5) Uani 1 1 d . . . . .
H19 H 0.074057 0.603490 0.972088 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2708(3) 0.5912(3) 0.91735(11) 0.0171(4) Uani 1 1 d . . . . .
C21 C 0.4251(3) 0.6804(3) 0.96433(11) 0.0177(4) Uani 1 1 d . . . . .
O7 O 0.6409(2) 0.9057(2) 1.09387(8) 0.0246(4) Uani 1 1 d . . . . .
N1 N 0.9498(3) 0.9894(3) 1.11032(9) 0.0204(4) Uani 1 1 d . . . . .
C22 C 0.7942(3) 0.9100(3) 1.07742(11) 0.0210(5) Uani 1 1 d . . . . .
H22 H 0.799742 0.852254 1.038528 0.025 Uiso 1 1 calc R U . . .
C23 C 1.1244(4) 0.9883(4) 1.08794(12) 0.0267(5) Uani 1 1 d . . . . .
H23A H 1.207482 0.933569 1.116837 0.040 Uiso 1 1 calc R U . . .
H23B H 1.179020 1.109744 1.084240 0.040 Uiso 1 1 calc R U . . .
H23C H 1.103835 0.920763 1.047718 0.040 Uiso 1 1 calc R U . . .
C24 C 0.9545(4) 1.0766(4) 1.17096(11) 0.0260(5) Uani 1 1 d . . . . .
H24A H 0.828984 1.079791 1.178857 0.039 Uiso 1 1 calc R U . . .
H24B H 1.019003 1.197388 1.173190 0.039 Uiso 1 1 calc R U . . .
H24C H 1.018825 1.011459 1.201765 0.039 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
I1 C5 2.100(2) . ?
O1 C1 1.227(3) . ?
O2 C1 1.315(3) . ?
O2 H2O 0.838(10) . ?
C1 C2 1.481(3) . ?
C2 C7 1.394(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
S1 C14 1.786(2) . ?
S1 S2 2.0477(8) . ?
S2 C15 1.785(2) . ?
O3 C8 1.230(3) . ?
O4 C8 1.318(3) . ?
O4 H4O 0.838(10) . ?
O5 C21 1.220(3) . ?
O6 C21 1.319(3) . ?
O6 H6O 0.828(10) . ?
C8 C9 1.478(3) . ?
C9 C10 1.400(3) . ?
C9 C14 1.411(3) . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.392(3) . ?
C15 C20 1.406(3) . ?
C16 C17 1.397(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.488(3) . ?
O7 C22 1.246(3) . ?
N1 C22 1.323(3) . ?
N1 C24 1.452(3) . ?
N1 C23 1.459(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C1 O2 H2O 111(3) . . ?
O1 C1 O2 123.2(2) . . ?
O1 C1 C2 122.5(2) . . ?
O2 C1 C2 114.3(2) . . ?
C7 C2 C3 120.0(2) . . ?
C7 C2 C1 120.9(2) . . ?
C3 C2 C1 119.2(2) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 I1 118.65(18) . . ?
C4 C5 I1 119.65(17) . . ?
C7 C6 C5 118.7(2) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C14 S1 S2 104.57(8) . . ?
C15 S2 S1 105.29(8) . . ?
C8 O4 H4O 112(3) . . ?
C21 O6 H6O 112(3) . . ?
O3 C8 O4 123.0(2) . . ?
O3 C8 C9 122.7(2) . . ?
O4 C8 C9 114.4(2) . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 C8 118.8(2) . . ?
C14 C9 C8 122.1(2) . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 119.4(2) . . ?
C13 C14 S1 120.84(17) . . ?
C9 C14 S1 119.77(17) . . ?
C16 C15 C20 119.2(2) . . ?
C16 C15 S2 121.67(18) . . ?
C20 C15 S2 119.10(17) . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 119.4(2) . . ?
C19 C20 C21 119.3(2) . . ?
C15 C20 C21 121.3(2) . . ?
O5 C21 O6 124.1(2) . . ?
O5 C21 C20 122.1(2) . . ?
O6 C21 C20 113.9(2) . . ?
C22 N1 C24 121.3(2) . . ?
C22 N1 C23 121.4(2) . . ?
C24 N1 C23 117.3(2) . . ?
O7 C22 N1 124.6(2) . . ?
O7 C22 H22 117.7 . . ?
N1 C22 H22 117.7 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
O1 C1 C2 C7 -176.2(2) . . . . ?
O2 C1 C2 C7 4.1(3) . . . . ?
O1 C1 C2 C3 3.3(4) . . . . ?
O2 C1 C2 C3 -176.4(2) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 I1 -179.88(18) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
I1 C5 C6 C7 179.42(18) . . . . ?
C5 C6 C7 C2 0.3(4) . . . . ?
C3 C2 C7 C6 -0.3(4) . . . . ?
C1 C2 C7 C6 179.2(2) . . . . ?
O3 C8 C9 C10 165.6(2) . . . . ?
O4 C8 C9 C10 -14.3(3) . . . . ?
O3 C8 C9 C14 -13.6(4) . . . . ?
O4 C8 C9 C14 166.4(2) . . . . ?
C14 C9 C10 C11 1.1(4) . . . . ?
C8 C9 C10 C11 -178.2(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C9 0.5(3) . . . . ?
C12 C13 C14 S1 -178.54(18) . . . . ?
C10 C9 C14 C13 -1.4(3) . . . . ?
C8 C9 C14 C13 177.9(2) . . . . ?
C10 C9 C14 S1 177.70(18) . . . . ?
C8 C9 C14 S1 -3.0(3) . . . . ?
S2 S1 C14 C13 24.6(2) . . . . ?
S2 S1 C14 C9 -154.46(17) . . . . ?
S1 S2 C15 C16 16.3(2) . . . . ?
S1 S2 C15 C20 -162.97(16) . . . . ?
C20 C15 C16 C17 -0.6(3) . . . . ?
S2 C15 C16 C17 -179.87(18) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C18 C19 C20 C15 1.7(4) . . . . ?
C18 C19 C20 C21 -176.1(2) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
S2 C15 C20 C19 178.56(18) . . . . ?
C16 C15 C20 C21 177.0(2) . . . . ?
S2 C15 C20 C21 -3.7(3) . . . . ?
C19 C20 C21 O5 163.3(2) . . . . ?
C15 C20 C21 O5 -14.4(3) . . . . ?
C19 C20 C21 O6 -15.8(3) . . . . ?
C15 C20 C21 O6 166.5(2) . . . . ?
C24 N1 C22 O7 1.7(4) . . . . ?
C23 N1 C22 O7 179.8(2) . . . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.083



####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2142264'
loop_
_audit_author_name
_audit_author_address
'Edward R.T. Tiekink'
;Sunway University
Malaysia
;
_audit_update_record             
;
2022-01-15 deposited with the CCDC.	2022-07-11 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         'C14 H10 O4 S2, C7 H5 Br O2, C3 H7 N O'
_chemical_formula_sum            'C24 H22 Br N O7 S2'
_chemical_formula_weight         580.45

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'
Br Br -0.6763 1.2805 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.46320(10)
_cell_length_b                   7.62430(10)
_cell_length_c                   21.9289(4)
_cell_angle_alpha                94.3040(10)
_cell_angle_beta                 99.6680(10)
_cell_angle_gamma                97.8600(10)
_cell_volume                     1212.36(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20795
_cell_measurement_theta_min      5.8750
_cell_measurement_theta_max      76.3280

_exptl_crystal_description       slab
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    4.324
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2558
_diffrn_reflns_number            30664
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.111
_diffrn_reflns_theta_max         76.577
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5088
_reflns_number_gt                4918
_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 (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    
;
'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_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)+(0.0289P)²+1.3142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5088
_refine_ls_number_parameters     327
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Br1 Br 0.95582(3) 1.25511(3) 0.33047(2) 0.02267(7) Uani 1 1 d . . . . .
O1 O 0.7573(2) 0.56226(17) 0.50290(6) 0.0220(3) Uani 1 1 d . . . . .
O2 O 0.63546(19) 0.77647(17) 0.54947(6) 0.0208(3) Uani 1 1 d D . . . .
H2O H 0.606(4) 0.698(3) 0.5722(10) 0.031 Uiso 1 1 d D U . . .
C1 C 0.7224(2) 0.7147(2) 0.50688(8) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.7748(2) 0.8459(2) 0.46388(8) 0.0142(3) Uani 1 1 d . . . . .
C3 C 0.8567(2) 0.7911(2) 0.41436(8) 0.0171(3) Uani 1 1 d . . . . .
H3 H 0.876267 0.671010 0.408220 0.020 Uiso 1 1 calc R U . . .
C4 C 0.9094(2) 0.9123(2) 0.37415(8) 0.0179(3) Uani 1 1 d . . . . .
H4 H 0.964341 0.876162 0.340154 0.021 Uiso 1 1 calc R U . . .
C5 C 0.8805(2) 1.0876(2) 0.38447(8) 0.0167(3) Uani 1 1 d . . . . .
C6 C 0.7988(2) 1.1446(2) 0.43307(8) 0.0179(3) Uani 1 1 d . . . . .
H6 H 0.779845 1.264898 0.439102 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7452(2) 1.0220(2) 0.47280(8) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.688123 1.058338 0.506234 0.020 Uiso 1 1 calc R U . . .
S1 S 0.47514(6) 0.54166(5) 0.74293(2) 0.01594(9) Uani 1 1 d . . . . .
S2 S 0.51396(5) 0.58202(5) 0.83790(2) 0.01396(9) Uani 1 1 d . . . . .
O3 O 0.55318(18) 0.53539(16) 0.62535(6) 0.0178(3) Uani 1 1 d . . . . .
O4 O 0.7092(2) 0.33807(17) 0.58547(6) 0.0224(3) Uani 1 1 d D . . . .
H4O H 0.720(4) 0.413(3) 0.5596(10) 0.034 Uiso 1 1 d D U . . .
O5 O 0.57822(17) 0.68165(17) 0.95948(6) 0.0192(3) Uani 1 1 d . . . . .
O6 O 0.36640(18) 0.76372(18) 1.01265(6) 0.0214(3) Uani 1 1 d D . . . .
H6O H 0.458(2) 0.812(3) 1.0384(10) 0.032 Uiso 1 1 d D U . . .
C8 C 0.6129(2) 0.3935(2) 0.62648(8) 0.0145(3) Uani 1 1 d . . . . .
C9 C 0.5834(2) 0.2684(2) 0.67367(8) 0.0138(3) Uani 1 1 d . . . . .
C10 C 0.6208(2) 0.0951(2) 0.66343(8) 0.0172(3) Uani 1 1 d . . . . .
H10 H 0.667022 0.061425 0.627195 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5914(3) -0.0282(2) 0.70531(9) 0.0190(4) Uani 1 1 d . . . . .
H11 H 0.617374 -0.145693 0.697912 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5237(2) 0.0214(2) 0.75821(8) 0.0168(3) Uani 1 1 d . . . . .
H12 H 0.502282 -0.063123 0.786881 0.020 Uiso 1 1 calc R U . . .
C13 C 0.4871(2) 0.1936(2) 0.76962(8) 0.0142(3) Uani 1 1 d . . . . .
H13 H 0.441562 0.226093 0.806133 0.017 Uiso 1 1 calc R U . . .
C14 C 0.5167(2) 0.3190(2) 0.72777(8) 0.0129(3) Uani 1 1 d . . . . .
C15 C 0.2904(2) 0.5316(2) 0.85683(8) 0.0137(3) Uani 1 1 d . . . . .
C16 C 0.1425(2) 0.4376(2) 0.81416(9) 0.0176(3) Uani 1 1 d . . . . .
H16 H 0.159771 0.398281 0.773705 0.021 Uiso 1 1 calc R U . . .
C17 C -0.0299(2) 0.4010(2) 0.83041(9) 0.0214(4) Uani 1 1 d . . . . .
H17 H -0.129019 0.334532 0.801254 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0587(2) 0.4606(3) 0.88878(10) 0.0221(4) Uani 1 1 d . . . . .
H18 H -0.176960 0.435870 0.899645 0.026 Uiso 1 1 calc R U . . .
C19 C 0.0870(2) 0.5566(2) 0.93108(9) 0.0186(3) Uani 1 1 d . . . . .
H19 H 0.067001 0.599953 0.970767 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2626(2) 0.5909(2) 0.91645(8) 0.0146(3) Uani 1 1 d . . . . .
C21 C 0.4181(2) 0.6832(2) 0.96455(8) 0.0156(3) Uani 1 1 d . . . . .
O7 O 0.63969(18) 0.91239(18) 1.09652(6) 0.0220(3) Uani 1 1 d . . . . .
N1 N 0.9498(2) 0.99753(19) 1.11346(7) 0.0172(3) Uani 1 1 d . . . . .
C22 C 0.7915(3) 0.9180(2) 1.07983(8) 0.0178(3) Uani 1 1 d . . . . .
H22 H 0.794038 0.861059 1.040001 0.021 Uiso 1 1 calc R U . . .
C23 C 1.1218(3) 0.9987(3) 1.09056(9) 0.0236(4) Uani 1 1 d . . . . .
H23A H 1.208467 0.946174 1.119809 0.035 Uiso 1 1 calc R U . . .
H23B H 1.174050 1.121503 1.086582 0.035 Uiso 1 1 calc R U . . .
H23C H 1.098730 0.929153 1.049835 0.035 Uiso 1 1 calc R U . . .
C24 C 0.9593(3) 1.0842(3) 1.17552(9) 0.0228(4) Uani 1 1 d . . . . .
H24A H 0.834462 1.087662 1.183558 0.034 Uiso 1 1 calc R U . . .
H24B H 1.024947 1.205837 1.178594 0.034 Uiso 1 1 calc R U . . .
H24C H 1.024730 1.017450 1.206244 0.034 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
Br1 C5 1.8983(18) . ?
O1 C1 1.225(2) . ?
O2 C1 1.318(2) . ?
O2 H2O 0.839(10) . ?
C1 C2 1.484(2) . ?
C2 C7 1.395(2) . ?
C2 C3 1.397(2) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(2) . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
S1 C14 1.7841(17) . ?
S1 S2 2.0476(6) . ?
S2 C15 1.7849(17) . ?
O3 C8 1.225(2) . ?
O4 C8 1.322(2) . ?
O4 H4O 0.839(10) . ?
O5 C21 1.220(2) . ?
O6 C21 1.320(2) . ?
O6 H6O 0.833(10) . ?
C8 C9 1.482(2) . ?
C9 C10 1.396(2) . ?
C9 C14 1.409(2) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C15 C16 1.394(2) . ?
C15 C20 1.409(2) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.486(2) . ?
O7 C22 1.244(2) . ?
N1 C22 1.323(2) . ?
N1 C24 1.454(2) . ?
N1 C23 1.454(2) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C1 O2 H2O 111.2(18) . . ?
O1 C1 O2 123.18(16) . . ?
O1 C1 C2 122.65(15) . . ?
O2 C1 C2 114.17(15) . . ?
C7 C2 C3 120.12(16) . . ?
C7 C2 C1 120.93(15) . . ?
C3 C2 C1 118.95(15) . . ?
C4 C3 C2 119.91(16) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 118.88(16) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 122.18(16) . . ?
C4 C5 Br1 119.15(13) . . ?
C6 C5 Br1 118.67(13) . . ?
C7 C6 C5 118.54(16) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C2 C7 C6 120.37(16) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C14 S1 S2 104.10(6) . . ?
C15 S2 S1 105.27(6) . . ?
C8 O4 H4O 110.1(19) . . ?
C21 O6 H6O 110.3(19) . . ?
O3 C8 O4 122.88(16) . . ?
O3 C8 C9 123.21(15) . . ?
O4 C8 C9 113.91(14) . . ?
C10 C9 C14 119.52(15) . . ?
C10 C9 C8 118.67(15) . . ?
C14 C9 C8 121.80(15) . . ?
C11 C10 C9 120.98(16) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.39(16) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.61(16) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.41(16) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 119.08(15) . . ?
C13 C14 S1 120.71(13) . . ?
C9 C14 S1 120.20(13) . . ?
C16 C15 C20 119.23(16) . . ?
C16 C15 S2 121.94(13) . . ?
C20 C15 S2 118.82(13) . . ?
C15 C16 C17 120.44(17) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.63(17) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.21(17) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 121.21(17) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 119.23(16) . . ?
C15 C20 C21 121.11(15) . . ?
C19 C20 C21 119.62(16) . . ?
O5 C21 O6 123.96(17) . . ?
O5 C21 C20 122.15(16) . . ?
O6 C21 C20 113.89(15) . . ?
C22 N1 C24 121.24(16) . . ?
C22 N1 C23 121.53(15) . . ?
C24 N1 C23 117.22(15) . . ?
O7 C22 N1 124.83(17) . . ?
O7 C22 H22 117.6 . . ?
N1 C22 H22 117.6 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
O1 C1 C2 C7 -175.04(17) . . . . ?
O2 C1 C2 C7 5.0(2) . . . . ?
O1 C1 C2 C3 4.2(3) . . . . ?
O2 C1 C2 C3 -175.77(16) . . . . ?
C7 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C4 -178.97(16) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 Br1 179.01(13) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
Br1 C5 C6 C7 -179.49(13) . . . . ?
C3 C2 C7 C6 -0.8(3) . . . . ?
C1 C2 C7 C6 178.46(16) . . . . ?
C5 C6 C7 C2 0.5(3) . . . . ?
O3 C8 C9 C10 166.13(17) . . . . ?
O4 C8 C9 C10 -13.7(2) . . . . ?
O3 C8 C9 C14 -13.0(3) . . . . ?
O4 C8 C9 C14 167.19(16) . . . . ?
C14 C9 C10 C11 0.7(3) . . . . ?
C8 C9 C10 C11 -178.45(16) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C9 0.3(2) . . . . ?
C12 C13 C14 S1 -178.53(13) . . . . ?
C10 C9 C14 C13 -0.9(2) . . . . ?
C8 C9 C14 C13 178.25(15) . . . . ?
C10 C9 C14 S1 177.99(13) . . . . ?
C8 C9 C14 S1 -2.9(2) . . . . ?
S2 S1 C14 C13 27.33(15) . . . . ?
S2 S1 C14 C9 -151.50(12) . . . . ?
S1 S2 C15 C16 15.93(15) . . . . ?
S1 S2 C15 C20 -163.23(12) . . . . ?
C20 C15 C16 C17 -0.7(2) . . . . ?
S2 C15 C16 C17 -179.85(13) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C16 C15 C20 C19 -1.0(2) . . . . ?
S2 C15 C20 C19 178.16(13) . . . . ?
C16 C15 C20 C21 176.72(15) . . . . ?
S2 C15 C20 C21 -4.1(2) . . . . ?
C18 C19 C20 C15 2.1(3) . . . . ?
C18 C19 C20 C21 -175.68(16) . . . . ?
C15 C20 C21 O5 -14.4(3) . . . . ?
C19 C20 C21 O5 163.29(17) . . . . ?
C15 C20 C21 O6 166.26(15) . . . . ?
C19 C20 C21 O6 -16.0(2) . . . . ?
C24 N1 C22 O7 1.5(3) . . . . ?
C23 N1 C22 O7 -179.83(18) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.067



