# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_TEST789_a
_database_code_depnum_ccdc_archive 'CCDC 2113810'
loop_
_audit_author_name
_audit_author_address
'SUDIP LARU'
;VISVA BHARATI
India
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H19 I N2 O5 S'
_chemical_formula_sum            'C23 H19 I N2 O5 S'
_chemical_formula_weight         562.36

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.5871(6)
_cell_length_b                   22.0393(15)
_cell_length_c                   11.5720(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.532(2)
_cell_angle_gamma                90
_cell_volume                     2190.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    5717
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      24.997

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             1120.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.596
_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      147(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            20347
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3853
_reflns_number_gt                3450
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+2.4664P] 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         3853
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
I001 I 0.70786(2) 0.85540(2) 0.32421(2) 0.02725(7) Uani 1 1 d . . . . .
S002 S 0.64302(8) 0.51865(3) 0.28104(6) 0.02567(15) Uani 1 1 d . . . . .
O003 O 0.6516(2) 0.57112(8) 0.37597(15) 0.0276(4) Uani 1 1 d . . . . .
O004 O 0.0627(2) 0.83492(8) 0.96645(15) 0.0272(4) Uani 1 1 d . . . . .
O005 O 0.0052(2) 0.73794(8) 1.00775(15) 0.0299(4) Uani 1 1 d . . . . .
O006 O 0.7743(2) 0.52264(8) 0.20696(16) 0.0319(4) Uani 1 1 d . . . . .
O007 O 0.6227(2) 0.46567(8) 0.35020(17) 0.0334(5) Uani 1 1 d . . . . .
N008 N 0.4520(2) 0.71665(9) 0.56459(16) 0.0198(4) Uani 1 1 d . . . . .
N009 N 0.5161(2) 0.76325(9) 0.50332(17) 0.0206(4) Uani 1 1 d . . . . .
C00A C 0.3558(3) 0.73088(11) 0.6614(2) 0.0191(5) Uani 1 1 d . . . . .
C00B C 0.1700(3) 0.76049(11) 0.8476(2) 0.0212(5) Uani 1 1 d . . . . .
C00C C 0.5959(3) 0.73504(11) 0.4202(2) 0.0199(5) Uani 1 1 d . . . . .
C00D C 0.1992(3) 0.55936(11) 0.0811(2) 0.0263(6) Uani 1 1 d . . . . .
C00E C 0.5821(3) 0.67090(11) 0.4286(2) 0.0200(5) Uani 1 1 d . . . . .
C00F C 0.6861(3) 0.76087(11) 0.3306(2) 0.0224(5) Uani 1 1 d . . . . .
C00G C 0.3274(3) 0.79117(12) 0.6865(2) 0.0275(6) Uani 1 1 d . . . . .
H00G H 0.371174 0.822284 0.640154 0.033 Uiso 1 1 calc R U . . .
C00H C 0.6617(3) 0.63356(11) 0.3493(2) 0.0230(5) Uani 1 1 d . . . . .
C00I C 0.2929(3) 0.68514(11) 0.7287(2) 0.0248(6) Uani 1 1 d . . . . .
H00I H 0.313285 0.643761 0.711510 0.030 Uiso 1 1 calc R U . . .
C00J C 0.2004(3) 0.70055(12) 0.8210(2) 0.0251(6) Uani 1 1 d . . . . .
H00J H 0.156742 0.669356 0.867214 0.030 Uiso 1 1 calc R U . . .
C00K C 0.7573(3) 0.72355(12) 0.2543(2) 0.0243(6) Uani 1 1 d . . . . .
H00K H 0.815610 0.740726 0.193058 0.029 Uiso 1 1 calc R U . . .
C00L C 0.4883(3) 0.66106(11) 0.5235(2) 0.0210(5) Uani 1 1 d . . . . .
H00L H 0.456046 0.623015 0.553615 0.025 Uiso 1 1 calc R U . . .
C00M C 0.4724(3) 0.53438(11) 0.2028(2) 0.0243(6) Uani 1 1 d . . . . .
C00N C 0.0704(3) 0.77490(12) 0.9487(2) 0.0234(5) Uani 1 1 d . . . . .
C00O C 0.3292(3) 0.52189(12) 0.2536(2) 0.0290(6) Uani 1 1 d . . . . .
H00O H 0.324544 0.505028 0.329047 0.035 Uiso 1 1 calc R U . . .
C00P C 0.4811(3) 0.55838(11) 0.0928(2) 0.0264(6) Uani 1 1 d . . . . .
H00P H 0.579249 0.566389 0.058871 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.7469(3) 0.65899(12) 0.2637(2) 0.0261(6) Uani 1 1 d . . . . .
H00Q H 0.799575 0.633868 0.210037 0.031 Uiso 1 1 calc R U . . .
C00R C 0.2347(3) 0.80584(12) 0.7794(2) 0.0276(6) Uani 1 1 d . . . . .
H00R H 0.215000 0.847232 0.796943 0.033 Uiso 1 1 calc R U . . .
C00S C 0.3443(3) 0.57060(11) 0.0326(2) 0.0275(6) Uani 1 1 d . . . . .
H00S H 0.349564 0.586972 -0.043175 0.033 Uiso 1 1 calc R U . . .
C00T C -0.0350(3) 0.85469(12) 1.0611(2) 0.0276(6) Uani 1 1 d . . . . .
H00A H 0.001282 0.836628 1.134895 0.033 Uiso 1 1 calc R U . . .
H00B H -0.144510 0.842410 1.047277 0.033 Uiso 1 1 calc R U . . .
C00U C 0.1943(3) 0.53449(12) 0.1922(2) 0.0308(6) Uani 1 1 d . . . . .
H00U H 0.096287 0.526090 0.226046 0.037 Uiso 1 1 calc R U . . .
C00V C 0.0525(3) 0.57612(12) 0.0176(3) 0.0331(6) Uani 1 1 d . . . . .
H00C H -0.035570 0.554097 0.050781 0.050 Uiso 1 1 calc R U . . .
H00D H 0.062413 0.565355 -0.064213 0.050 Uiso 1 1 calc R U . . .
H00E H 0.034626 0.619884 0.024559 0.050 Uiso 1 1 calc R U . . .
C00W C -0.0215(4) 0.92273(13) 1.0652(3) 0.0415(7) Uani 1 1 d . . . . .
H00F H 0.087286 0.934105 1.079450 0.062 Uiso 1 1 calc R U . . .
H00H H -0.086516 0.938548 1.127459 0.062 Uiso 1 1 calc R U . . .
H00M H -0.056546 0.939838 0.991194 0.062 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
I001 C00F 2.093(2) . ?
S002 O006 1.4255(19) . ?
S002 O007 1.4273(19) . ?
S002 O003 1.5962(18) . ?
S002 C00M 1.749(3) . ?
O003 C00H 1.413(3) . ?
O004 C00N 1.340(3) . ?
O004 C00T 1.453(3) . ?
O005 C00N 1.205(3) . ?
N008 C00L 1.352(3) . ?
N008 N009 1.367(3) . ?
N008 C00A 1.432(3) . ?
N009 C00C 1.339(3) . ?
C00A C00G 1.382(4) . ?
C00A C00I 1.386(3) . ?
C00B C00J 1.382(4) . ?
C00B C00R 1.392(4) . ?
C00B C00N 1.490(3) . ?
C00C C00F 1.420(3) . ?
C00C C00E 1.422(3) . ?
C00D C00S 1.393(4) . ?
C00D C00U 1.398(4) . ?
C00D C00V 1.499(4) . ?
C00E C00L 1.386(3) . ?
C00E C00H 1.413(4) . ?
C00F C00K 1.356(4) . ?
C00G C00R 1.382(4) . ?
C00G H00G 0.9500 . ?
C00H C00Q 1.358(4) . ?
C00I C00J 1.380(3) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K C00Q 1.430(4) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M C00P 1.382(4) . ?
C00M C00O 1.395(4) . ?
C00O C00U 1.382(4) . ?
C00O H00O 0.9500 . ?
C00P C00S 1.386(4) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00W 1.505(4) . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00U H00U 0.9500 . ?
C00V H00C 0.9800 . ?
C00V H00D 0.9800 . ?
C00V H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00W H00H 0.9800 . ?
C00W H00M 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
O006 S002 O007 119.29(12) . . ?
O006 S002 O003 109.71(11) . . ?
O007 S002 O003 102.24(11) . . ?
O006 S002 C00M 109.88(12) . . ?
O007 S002 C00M 110.24(12) . . ?
O003 S002 C00M 104.22(11) . . ?
C00H O003 S002 123.92(15) . . ?
C00N O004 C00T 116.2(2) . . ?
C00L N008 N009 113.8(2) . . ?
C00L N008 C00A 127.6(2) . . ?
N009 N008 C00A 118.61(19) . . ?
C00C N009 N008 103.59(19) . . ?
C00G C00A C00I 120.7(2) . . ?
C00G C00A N008 118.6(2) . . ?
C00I C00A N008 120.7(2) . . ?
C00J C00B C00R 118.9(2) . . ?
C00J C00B C00N 119.3(2) . . ?
C00R C00B C00N 121.8(2) . . ?
N009 C00C C00F 128.7(2) . . ?
N009 C00C C00E 111.7(2) . . ?
C00F C00C C00E 119.7(2) . . ?
C00S C00D C00U 118.3(2) . . ?
C00S C00D C00V 120.6(2) . . ?
C00U C00D C00V 121.0(2) . . ?
C00L C00E C00H 135.4(2) . . ?
C00L C00E C00C 105.0(2) . . ?
C00H C00E C00C 119.6(2) . . ?
C00K C00F C00C 119.0(2) . . ?
C00K C00F I001 122.69(18) . . ?
C00C C00F I001 118.31(18) . . ?
C00A C00G C00R 119.5(2) . . ?
C00A C00G H00G 120.3 . . ?
C00R C00G H00G 120.3 . . ?
C00Q C00H O003 126.6(2) . . ?
C00Q C00H C00E 120.0(2) . . ?
O003 C00H C00E 113.3(2) . . ?
C00J C00I C00A 119.1(2) . . ?
C00J C00I H00I 120.5 . . ?
C00A C00I H00I 120.5 . . ?
C00I C00J C00B 121.3(2) . . ?
C00I C00J H00J 119.4 . . ?
C00B C00J H00J 119.4 . . ?
C00F C00K C00Q 121.7(2) . . ?
C00F C00K H00K 119.2 . . ?
C00Q C00K H00K 119.2 . . ?
N008 C00L C00E 105.9(2) . . ?
N008 C00L H00L 127.0 . . ?
C00E C00L H00L 127.0 . . ?
C00P C00M C00O 121.2(2) . . ?
C00P C00M S002 120.1(2) . . ?
C00O C00M S002 118.7(2) . . ?
O005 C00N O004 123.8(2) . . ?
O005 C00N C00B 125.1(2) . . ?
O004 C00N C00B 111.1(2) . . ?
C00U C00O C00M 118.8(2) . . ?
C00U C00O H00O 120.6 . . ?
C00M C00O H00O 120.6 . . ?
C00M C00P C00S 119.0(2) . . ?
C00M C00P H00P 120.5 . . ?
C00S C00P H00P 120.5 . . ?
C00H C00Q C00K 120.1(2) . . ?
C00H C00Q H00Q 120.0 . . ?
C00K C00Q H00Q 120.0 . . ?
C00G C00R C00B 120.6(2) . . ?
C00G C00R H00R 119.7 . . ?
C00B C00R H00R 119.7 . . ?
C00P C00S C00D 121.3(2) . . ?
C00P C00S H00S 119.3 . . ?
C00D C00S H00S 119.3 . . ?
O004 C00T C00W 106.1(2) . . ?
O004 C00T H00A 110.5 . . ?
C00W C00T H00A 110.5 . . ?
O004 C00T H00B 110.5 . . ?
C00W C00T H00B 110.5 . . ?
H00A C00T H00B 108.7 . . ?
C00O C00U C00D 121.3(3) . . ?
C00O C00U H00U 119.3 . . ?
C00D C00U H00U 119.3 . . ?
C00D C00V H00C 109.5 . . ?
C00D C00V H00D 109.5 . . ?
H00C C00V H00D 109.5 . . ?
C00D C00V H00E 109.5 . . ?
H00C C00V H00E 109.5 . . ?
H00D C00V H00E 109.5 . . ?
C00T C00W H00F 109.5 . . ?
C00T C00W H00H 109.5 . . ?
H00F C00W H00H 109.5 . . ?
C00T C00W H00M 109.5 . . ?
H00F C00W H00M 109.5 . . ?
H00H C00W H00M 109.5 . . ?

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.067

