# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_2t4
_database_code_depnum_ccdc_archive 'CCDC 2263779'
loop_
_audit_author_name
_audit_author_address
'Karthik V'
;University of mysore
India
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 F N O4 S2'
_chemical_formula_sum            'C18 H14 F N O4 S2'
_chemical_formula_weight         391.42

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.087(2)
_cell_length_b                   11.8579(14)
_cell_length_c                   9.1830(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.929(4)
_cell_angle_gamma                90.00
_cell_volume                     1745.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6294
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18748
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         27.54
_reflns_number_total             3984
_reflns_number_gt                3329
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Mercury
_computing_publication_material  PLATON

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0362P)²+6.6162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3984
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.1921
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S12 S -0.00134(7) 0.17664(9) 0.07499(11) 0.0266(3) Uani 1 1 d . . .
S8 S 0.15827(7) 0.12299(10) -0.06245(12) 0.0283(3) Uani 1 1 d . . .
O17 O -0.1108(2) 0.0782(3) 0.4196(3) 0.0362(8) Uani 1 1 d . . .
O18 O -0.1357(2) 0.2211(3) 0.2584(3) 0.0316(7) Uani 1 1 d . . .
O9 O 0.1126(2) 0.1882(3) -0.1733(3) 0.0356(8) Uani 1 1 d . . .
O10 O 0.1934(2) 0.0158(3) -0.0959(3) 0.0362(8) Uani 1 1 d . . .
N15 N 0.1044(2) 0.0290(3) 0.1810(4) 0.0307(8) Uani 1 1 d . . .
F26 F -0.4819(2) 0.3501(3) -0.0606(4) 0.0600(10) Uani 1 1 d . . .
C5 C 0.2368(3) 0.2062(4) 0.0276(5) 0.0274(9) Uani 1 1 d . . .
C4 C 0.2241(3) 0.3214(4) 0.0422(5) 0.0343(10) Uani 1 1 d . . .
H4 H 0.1755 0.3549 0.0003 0.041 Uiso 1 1 calc R . .
C14 C 0.0413(3) 0.0321(4) 0.2715(5) 0.0311(10) Uani 1 1 d . . .
H14 H 0.0409 -0.0134 0.3539 0.037 Uiso 1 1 calc R . .
C20 C -0.2779(3) 0.2848(4) 0.2261(5) 0.0311(10) Uani 1 1 d . . .
C16 C -0.0938(3) 0.1316(4) 0.3140(4) 0.0274(9) Uani 1 1 d . . .
C19 C -0.2057(3) 0.2600(5) 0.3355(5) 0.0365(11) Uani 1 1 d . . .
H19A H -0.1902 0.3275 0.3910 0.044 Uiso 1 1 calc R . .
H19B H -0.2213 0.2023 0.4031 0.044 Uiso 1 1 calc R . .
C13 C -0.0210(3) 0.1072(4) 0.2321(4) 0.0252(9) Uani 1 1 d . . .
C11 C 0.0889(3) 0.1004(4) 0.0736(4) 0.0256(9) Uani 1 1 d . . .
C3 C 0.2844(3) 0.3856(4) 0.1196(5) 0.0386(11) Uani 1 1 d . . .
H3 H 0.2761 0.4626 0.1307 0.046 Uiso 1 1 calc R . .
C2 C 0.3574(3) 0.3360(5) 0.1810(5) 0.0386(11) Uani 1 1 d . . .
C21 C -0.3011(3) 0.3938(4) 0.1917(6) 0.0363(11) Uani 1 1 d . . .
H21 H -0.2696 0.4530 0.2339 0.044 Uiso 1 1 calc R . .
C7 C 0.3692(3) 0.2208(5) 0.1642(6) 0.0401(12) Uani 1 1 d . . .
H7 H 0.4182 0.1873 0.2044 0.048 Uiso 1 1 calc R . .
C25 C -0.3228(3) 0.1971(4) 0.1584(6) 0.0406(12) Uani 1 1 d . . .
H25 H -0.3067 0.1230 0.1783 0.049 Uiso 1 1 calc R . .
C6 C 0.3088(3) 0.1554(4) 0.0883(5) 0.0348(11) Uani 1 1 d . . .
H6 H 0.3167 0.0781 0.0783 0.042 Uiso 1 1 calc R . .
C22 C -0.3700(3) 0.4177(5) 0.0961(6) 0.0426(12) Uani 1 1 d . . .
H22 H -0.3862 0.4917 0.0750 0.051 Uiso 1 1 calc R . .
C1 C 0.4229(4) 0.4062(5) 0.2665(6) 0.0502(14) Uani 1 1 d . . .
H1A H 0.4309 0.4753 0.2151 0.075 Uiso 1 1 calc R . .
H1B H 0.4744 0.3651 0.2775 0.075 Uiso 1 1 calc R . .
H1C H 0.4049 0.4228 0.3611 0.075 Uiso 1 1 calc R . .
C23 C -0.4133(3) 0.3285(5) 0.0339(6) 0.0415(12) Uani 1 1 d . . .
C24 C -0.3919(3) 0.2189(5) 0.0609(6) 0.0428(12) Uani 1 1 d . . .
H24 H -0.4225 0.1603 0.0154 0.051 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S12 C11 1.711(4) . ?
S12 C13 1.714(4) . ?
S8 O9 1.430(3) . ?
S8 O10 1.435(4) . ?
S8 C5 1.753(5) . ?
S8 C11 1.766(4) . ?
O17 C16 1.209(5) . ?
O18 C16 1.335(5) . ?
O18 C19 1.457(5) . ?
N15 C11 1.307(5) . ?
N15 C14 1.366(6) . ?
F26 C23 1.368(6) . ?
C5 C6 1.380(6) . ?
C5 C4 1.390(6) . ?
C4 C3 1.382(7) . ?
C14 C13 1.367(6) . ?
C20 C21 1.374(7) . ?
C20 C25 1.383(7) . ?
C20 C19 1.498(7) . ?
C16 C13 1.473(6) . ?
C3 C2 1.389(7) . ?
C2 C7 1.390(8) . ?
C2 C1 1.509(7) . ?
C21 C22 1.384(7) . ?
C7 C6 1.384(7) . ?
C25 C24 1.389(7) . ?
C22 C23 1.364(8) . ?
C23 C24 1.363(8) . ?

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 S12 C13 88.3(2) . . ?
O9 S8 O10 121.0(2) . . ?
O9 S8 C5 109.7(2) . . ?
O10 S8 C5 108.6(2) . . ?
O9 S8 C11 105.6(2) . . ?
O10 S8 C11 107.5(2) . . ?
C5 S8 C11 103.0(2) . . ?
C16 O18 C19 116.8(3) . . ?
C11 N15 C14 109.7(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 S8 119.4(4) . . ?
C4 C5 S8 119.5(4) . . ?
C3 C4 C5 119.2(5) . . ?
N15 C14 C13 115.0(4) . . ?
C21 C20 C25 118.9(5) . . ?
C21 C20 C19 121.2(5) . . ?
C25 C20 C19 119.9(5) . . ?
O17 C16 O18 125.6(4) . . ?
O17 C16 C13 123.5(4) . . ?
O18 C16 C13 110.9(4) . . ?
O18 C19 C20 108.9(4) . . ?
C14 C13 C16 126.1(4) . . ?
C14 C13 S12 110.6(3) . . ?
C16 C13 S12 123.2(3) . . ?
N15 C11 S12 116.4(3) . . ?
N15 C11 S8 122.7(3) . . ?
S12 C11 S8 120.9(2) . . ?
C4 C3 C2 120.5(5) . . ?
C3 C2 C7 119.4(5) . . ?
C3 C2 C1 120.4(5) . . ?
C7 C2 C1 120.3(5) . . ?
C20 C21 C22 121.7(5) . . ?
C6 C7 C2 120.7(5) . . ?
C20 C25 C24 120.5(5) . . ?
C5 C6 C7 119.1(5) . . ?
C23 C22 C21 117.3(5) . . ?
C24 C23 C22 123.5(5) . . ?
C24 C23 F26 118.1(5) . . ?
C22 C23 F26 118.4(5) . . ?
C23 C24 C25 118.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.091
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_e5
_database_code_depnum_ccdc_archive 'CCDC 2324088'
loop_
_audit_author_name
_audit_author_address
'Chandini Kiraganduru Machaiah'
;University of Mysore
India
;
_audit_update_record             
;
2024-01-08 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Cl N O4 S'
_chemical_formula_sum            'C14 H12 Cl N O4 S'
_chemical_formula_weight         329.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   13.7650(7)
_cell_length_b                   7.5431(4)
_cell_length_c                   15.3707(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.898(2)
_cell_angle_gamma                90
_cell_volume                     1542.30(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3673
_cell_measurement_theta_min      2.743
_cell_measurement_theta_max      27.88

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   0.840
_exptl_transmission_factor_max   0.912
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.232

_exptl_absorpt_coefficient_mu    0.396
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE difractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51308
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.743
_diffrn_reflns_theta_max         27.884
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3673
_reflns_number_gt                2873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT/ XPREP (Bruker, 2016)'
_computing_data_reduction        'SAINT/ XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Platon
_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)+(0.0940P)²+1.3544P] 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         3673
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.2114
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.14549(7) 0.51660(16) 0.40211(8) 0.0859(4) Uani 1 1 d . . . . .
C2 C 1.0211(2) 0.4697(4) 0.3485(2) 0.0523(7) Uani 1 1 d . . . . .
C3 C 0.9624(2) 0.3824(4) 0.3955(2) 0.0552(7) Uani 1 1 d . . . . .
H3 H 0.989341 0.348170 0.454961 0.066 Uiso 1 1 calc R U . . .
C4 C 0.8630(2) 0.3467(4) 0.3528(2) 0.0531(7) Uani 1 1 d . . . . .
H4 H 0.822706 0.289678 0.384252 0.064 Uiso 1 1 calc R U . . .
C5 C 0.8228(2) 0.3944(4) 0.2641(2) 0.0483(6) Uani 1 1 d . . . . .
C6 C 0.8829(2) 0.4832(4) 0.2188(2) 0.0557(7) Uani 1 1 d . . . . .
H6 H 0.856357 0.516450 0.159168 0.067 Uiso 1 1 calc R U . . .
C7 C 0.9819(2) 0.5231(5) 0.2609(2) 0.0561(7) Uani 1 1 d . . . . .
H7 H 1.021401 0.585311 0.230496 0.067 Uiso 1 1 calc R U . . .
C8 C 0.7162(2) 0.3445(4) 0.2174(2) 0.0563(7) Uani 1 1 d . . . . .
H8A H 0.714084 0.284146 0.161165 0.068 Uiso 1 1 calc R U . . .
H8B H 0.689186 0.265429 0.255114 0.068 Uiso 1 1 calc R U . . .
O9 O 0.65708(15) 0.5065(3) 0.20002(14) 0.0510(5) Uani 1 1 d . . . . .
C10 C 0.5636(2) 0.4845(4) 0.1487(2) 0.0486(6) Uani 1 1 d . . . . .
O11 O 0.52707(18) 0.3444(3) 0.1225(2) 0.0799(8) Uani 1 1 d . . . . .
C12 C 0.5101(2) 0.6537(4) 0.12676(19) 0.0448(6) Uani 1 1 d . . . . .
C13 C 0.4103(2) 0.6742(4) 0.08546(18) 0.0453(6) Uani 1 1 d . . . . .
N14 N 0.3768(2) 0.8429(4) 0.0686(2) 0.0617(7) Uani 1 1 d . . . . .
C15 C 0.4515(3) 0.9510(5) 0.0953(3) 0.0707(10) Uani 1 1 d . . . . .
H15 H 0.443386 1.073004 0.088401 0.085 Uiso 1 1 calc R U . . .
S16 S 0.56550(6) 0.85835(11) 0.14361(7) 0.0646(3) Uani 1 1 d . . . . .
C17 C 0.3356(2) 0.5264(4) 0.0587(2) 0.0518(7) Uani 1 1 d . . . . .
O18 O 0.2999(3) 0.4862(6) -0.0161(2) 0.1355(19) Uani 1 1 d . . . . .
O19 O 0.3145(2) 0.4538(4) 0.12755(16) 0.0730(7) Uani 1 1 d . . . . .
C20 C 0.2453(3) 0.3018(6) 0.1115(3) 0.0820(12) Uani 1 1 d . . . . .
H20A H 0.243162 0.249548 0.053325 0.098 Uiso 1 1 calc R U . . .
H20B H 0.269133 0.212346 0.157327 0.098 Uiso 1 1 calc R U . . .
C21 C 0.1480(5) 0.3571(7) 0.1134(6) 0.147(3) Uani 1 1 d . . . . .
H21A H 0.149976 0.406241 0.171458 0.221 Uiso 1 1 calc R U . . .
H21B H 0.103202 0.257235 0.102238 0.221 Uiso 1 1 calc R U . . .
H21C H 0.124460 0.445355 0.067879 0.221 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 C2 1.735(3) . ?
C2 C7 1.375(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.383(4) . ?
C5 C8 1.507(4) . ?
C6 C7 1.384(4) . ?
C8 O9 1.454(4) . ?
O9 C10 1.336(3) . ?
C10 O11 1.195(4) . ?
C10 C12 1.468(4) . ?
C12 C13 1.366(4) . ?
C12 S16 1.712(3) . ?
C13 N14 1.355(4) . ?
C13 C17 1.501(4) . ?
N14 C15 1.293(5) . ?
C15 S16 1.704(4) . ?
C17 O18 1.168(4) . ?
C17 O19 1.290(4) . ?
O19 C20 1.470(4) . ?
C20 C21 1.411(7) . ?

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 C2 C3 121.1(3) . . ?
C7 C2 Cl1 119.8(2) . . ?
C3 C2 Cl1 119.1(2) . . ?
C2 C3 C4 119.0(3) . . ?
C5 C4 C3 121.0(3) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 C8 120.0(3) . . ?
C6 C5 C8 121.1(3) . . ?
C7 C6 C5 121.0(3) . . ?
C2 C7 C6 119.0(3) . . ?
O9 C8 C5 107.9(2) . . ?
C10 O9 C8 114.3(2) . . ?
O11 C10 O9 124.5(3) . . ?
O11 C10 C12 123.3(3) . . ?
O9 C10 C12 112.2(2) . . ?
C13 C12 C10 126.2(2) . . ?
C13 C12 S16 108.9(2) . . ?
C10 C12 S16 124.9(2) . . ?
N14 C13 C12 116.6(3) . . ?
N14 C13 C17 118.0(3) . . ?
C12 C13 C17 125.4(3) . . ?
C15 N14 C13 109.1(3) . . ?
N14 C15 S16 116.6(3) . . ?
C15 S16 C12 88.82(16) . . ?
O18 C17 O19 124.8(3) . . ?
O18 C17 C13 123.2(3) . . ?
O19 C17 C13 112.0(3) . . ?
C17 O19 C20 117.8(3) . . ?
C21 C20 O19 110.1(4) . . ?

_refine_diff_density_max         0.460
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.086



