# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 2362085'
loop_
_audit_author_name
_audit_author_address
'Anna Moliterni'
;Institute of Crystallography, CNR, Bari 
Italy
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
#=============================================================================
_audit_creation_method           Expo2014

_vrf_PLAT340_global              
;
PROBLEM: Low Bond Precision on C-C Bonds 
RESPONSE: The structure was solved using powder diffraction data 
          (conventional X-ray source) 
;
# end Validation Reply Form
#
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 N O4 S'
_chemical_formula_sum            'C21 H17 N O4 S'
_chemical_formula_weight         379.434

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S Sulphur 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   11.9830(18)
_cell_length_b                   13.525(2)
_cell_length_c                   11.2863(17)
_cell_angle_alpha                90.000
_cell_angle_beta                 101.538(3)
_cell_angle_gamma                90.000
_cell_volume                     1792.2(5)
_cell_formula_units_Z            4
_exptl_crystal_description       powder
_exptl_crystal_colour            ?
_cell_measurement_temperature    293
_exptl_crystal_F_000             792.0
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    1.840
_symmetry_Int_Tables_number      14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_hall  '-P 2ybc'

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
C C1 0.603(4) 0.702(3) 0.206(4) 0.0384 1.0000 Uiso
C C2 0.691(3) 0.633(2) 0.2389(10) 0.0384 1.0000 Uiso
C C3 0.540(3) 0.706(3) 0.088(3) 0.0384 1.0000 Uiso
C C4 0.716(3) 0.569(3) 0.151(3) 0.0384 1.0000 Uiso
C C5 0.566(3) 0.641(2) 0.0019(12) 0.0384 1.0000 Uiso
C C6 0.656(4) 0.574(3) 0.032(4) 0.0384 1.0000 Uiso
N N1 0.7582(11) 0.6257(6) 0.3591(5) 0.0384 1.0000 Uiso
C C7 0.742(2) 0.5398(15) 0.430(3) 0.0384 1.0000 Uiso
C C8 0.656(4) 0.530(2) 0.497(4) 0.0384 1.0000 Uiso
C C9 0.819(3) 0.461(2) 0.434(4) 0.0384 1.0000 Uiso
C C10 0.642(4) 0.442(2) 0.558(3) 0.0384 1.0000 Uiso
C C11 0.806(4) 0.374(3) 0.496(4) 0.0384 1.0000 Uiso
C C12 0.716(3) 0.3628(13) 0.555(4) 0.0384 1.0000 Uiso
C C13 0.823(3) 0.7118(13) 0.4100(10) 0.0384 1.0000 Uiso
C C14 0.881(3) 0.713(3) 0.533(3) 0.0384 1.0000 Uiso
C C15 0.835(3) 0.794(2) 0.339(4) 0.0384 1.0000 Uiso
C C16 0.946(3) 0.794(3) 0.585(4) 0.0384 1.0000 Uiso
C C17 0.899(4) 0.8734(15) 0.393(2) 0.0384 1.0000 Uiso
C C18 0.954(5) 0.8754(18) 0.5137(19) 0.0384 1.0000 Uiso
O O1 0.5004(18) 0.6398(10) -0.1119(11) 0.0384 1.0000 Uiso
C C19 0.516(2) 0.551(2) -0.175(3) 0.0384 1.0000 Uiso
O O2 0.7089(6) 0.2754(12) 0.614(2) 0.0384 1.0000 Uiso
C C20 0.814(3) 0.224(2) 0.644(3) 0.0384 1.0000 Uiso
S S1 0.9188(12) 0.9858(13) 0.3248(13) 0.0384 1.0000 Uiso
C C21 1.001(5) 1.033(3) 0.457(2) 0.0384 1.0000 Uiso
O O3 1.0022(18) 0.983(2) 0.2484(19) 0.0384 1.0000 Uiso
O O4 0.8112(15) 1.0365(18) 0.287(2) 0.0384(11) 1.0000 Uiso
H H1 0.5826 0.7527 0.2739 0.0461 1.0000 Uiso
H H2 0.4730 0.7603 0.0638 0.0461 1.0000 Uiso
H H3 0.7855 0.5158 0.1746 0.0461 1.0000 Uiso
H H4 0.6774 0.5257 -0.0366 0.0461 1.0000 Uiso
H H5 0.5980 0.5904 0.5032 0.0461 1.0000 Uiso
H H6 0.8895 0.4652 0.3868 0.0461 1.0000 Uiso
H H7 0.5735 0.4371 0.6079 0.0461 1.0000 Uiso
H H8 0.8663 0.3134 0.4967 0.0461 1.0000 Uiso
H H9 0.8746 0.6499 0.5910 0.0461 1.0000 Uiso
H H10 0.7977 0.7978 0.2431 0.0461 1.0000 Uiso
H H11 0.9884 0.7914 0.6791 0.0461 1.0000 Uiso
H H12 0.4993 0.4873 -0.1204 0.0461 1.0000 Uiso
H H13 0.4465 0.5512 -0.2541 0.0461 1.0000 Uiso
H H14 0.5941 0.5438 -0.2100 0.0461 1.0000 Uiso
H H15 0.8082 0.1784 0.7228 0.0461 1.0000 Uiso
H H16 0.8271 0.1711 0.5738 0.0461 1.0000 Uiso
H H17 0.8867 0.2731 0.6730 0.0461 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.40(6) .
C1 C3 1.39(5) .
C1 H1 1.085911 .
C2 C4 1.40(5) .
C2 N1 1.438(17) .
C3 C5 1.39(5) .
C3 H2 1.084628 .
C4 C6 1.39(5) .
C4 H3 1.085614 .
C5 C6 1.39(5) .
C5 O1 1.37(2) .
C6 H4 1.085508 .
N1 C7 1.45(3) .
N1 C13 1.45(2) .
C7 C8 1.40(6) .
C7 C9 1.40(4) .
C8 C10 1.40(5) .
C8 H5 1.086170 .
C9 C11 1.40(5) .
C9 H6 1.085660 .
C10 C12 1.39(4) .
C10 H7 1.084859 .
C11 C12 1.39(6) .
C11 H8 1.085213 .
C12 O2 1.37(3) .
C13 C14 1.42(4) .
C13 C15 1.40(4) .
C14 C16 1.40(5) .
C14 H9 1.086496 .
C15 C17 1.38(4) .
C15 H10 1.084537 .
C16 C18 1.38(5) .
C16 H11 1.084251 .
C17 C18 1.39(4) .
C17 S1 1.74(3) .
C18 C21 1.36(5) 3_776
O1 C19 1.43(3) .
C19 H12 1.095868 .
C19 H13 1.095376 .
C19 H14 1.094551 .
O2 C20 1.42(3) .
C20 H15 1.096074 .
C20 H16 1.093732 .
C20 H17 1.096133 .
S1 C21 1.74(4) .
S1 O3 1.44(3) .
S1 O4 1.45(2) .
C21 C18 1.36(5) 3_776
C21 C21 1.33(5) 3_776

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
C2 C1 C3 120(4) . .
C2 C1 H1 119.69 . .
C1 C2 C4 119(3) . .
C1 C2 N1 123(3) . .
C3 C1 H1 119.92 . .
C1 C3 C5 120(4) . .
C1 C3 H2 119.62 . .
C4 C2 N1 118(2) . .
C2 C4 C6 120(3) . .
C2 C4 H3 119.98 . .
C2 N1 C7 117.8(17) . .
C2 N1 C13 118.3(15) . .
C5 C3 H2 120.81 . .
C3 C5 C6 121(3) . .
C3 C5 O1 120(3) . .
C6 C4 H3 119.84 . .
C4 C6 C5 120(4) . .
C4 C6 H4 120.13 . .
C6 C5 O1 120(3) . .
C5 C6 H4 119.95 . .
C5 O1 C19 111(2) . .
C7 N1 C13 122.9(16) . .
N1 C7 C8 125(3) . .
N1 C7 C9 118(3) . .
N1 C13 C14 121(2) . .
N1 C13 C15 121(2) . .
C8 C7 C9 117(3) . .
C7 C8 C10 121(3) . .
C7 C8 H5 120.50 . .
C7 C9 C11 121(3) . .
C7 C9 H6 120.87 . .
C10 C8 H5 118.10 . .
C8 C10 C12 120(3) . .
C8 C10 H7 118.77 . .
C11 C9 H6 117.76 . .
C9 C11 C12 120(4) . .
C9 C11 H8 119.86 . .
C12 C10 H7 121.18 . .
C10 C12 C11 119(3) . .
C10 C12 O2 124(3) . .
C12 C11 H8 119.90 . .
C11 C12 O2 117(3) . .
C12 O2 C20 114(2) . .
C14 C13 C15 118(3) . .
C13 C14 C16 123(3) . .
C13 C14 H9 120.17 . .
C13 C15 C17 118(3) . .
C13 C15 H10 122.33 . .
C16 C14 H9 117.22 . .
C14 C16 C18 119(4) . .
C14 C16 H11 119.94 . .
C17 C15 H10 119.31 . .
C15 C17 C18 124(3) . .
C15 C17 S1 126(3) . .
C18 C16 H11 121.50 . .
C16 C18 C17 119(3) . .
C16 C18 C21 131(4) . 3_776
C18 C17 S1 110(3) . .
C17 C18 C21 110(3) . 3_776
C17 S1 C21 92.7(19) . .
C17 S1 O3 114.5(17) . .
C17 S1 O4 110.5(17) . .
O1 C19 H12 109.28 . .
O1 C19 H13 104.53 . .
O1 C19 H14 117.44 . .
H12 C19 H13 105.50 . .
H12 C19 H14 113.53 . .
H13 C19 H14 105.38 . .
O2 C20 H15 105.57 . .
O2 C20 H16 113.33 . .
O2 C20 H17 112.47 . .
H15 C20 H16 105.57 . .
H15 C20 H17 105.69 . .
H16 C20 H17 113.32 . .
C21 S1 O3 100.5(19) . .
C21 S1 O4 113.1(19) . .
S1 C21 C18 132(3) . 3_776
S1 C21 C21 107(3) . 3_776
O3 S1 O4 121.3(17) . .
C18 C21 C21 120(4) 3_776 3_776

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
C3 C1 C2 C4 1(5) . . . .
C3 C1 C2 N1 180(3) . . . .
H1 C1 C2 C4 -179.50 . . . .
H1 C1 C2 N1 -0.87 . . . .
C2 C1 C3 C5 -1(6) . . . .
C2 C1 C3 H2 -179.39 . . . .
H1 C1 C3 C5 -179.92 . . . .
H1 C1 C3 H2 1.20 . . . .
C1 C2 C4 C6 0(5) . . . .
C1 C2 C4 H3 178.64 . . . .
N1 C2 C4 C6 -178(3) . . . .
N1 C2 C4 H3 -0.07 . . . .
C1 C2 N1 C7 110(3) . . . .
C1 C2 N1 C13 -59(4) . . . .
C4 C2 N1 C7 -71(3) . . . .
C4 C2 N1 C13 119(3) . . . .
C1 C3 C5 C6 -2(5) . . . .
C1 C3 C5 O1 176(3) . . . .
H2 C3 C5 C6 177.36 . . . .
H2 C3 C5 O1 -5.45 . . . .
C2 C4 C6 C5 -2(5) . . . .
C2 C4 C6 H4 177.95 . . . .
H3 C4 C6 C5 179.37 . . . .
H3 C4 C6 H4 -0.37 . . . .
C3 C5 C6 C4 3(5) . . . .
C3 C5 C6 H4 -177.34 . . . .
O1 C5 C6 C4 -174(3) . . . .
O1 C5 C6 H4 5.47 . . . .
C3 C5 O1 C19 -162(3) . . . .
C6 C5 O1 C19 16(4) . . . .
C2 N1 C7 C8 -83(3) . . . .
C2 N1 C7 C9 98(3) . . . .
C13 N1 C7 C8 86(3) . . . .
C13 N1 C7 C9 -94(3) . . . .
C2 N1 C13 C14 173(2) . . . .
C2 N1 C13 C15 -11(3) . . . .
C7 N1 C13 C14 5(3) . . . .
C7 N1 C13 C15 -179(3) . . . .
N1 C7 C8 C10 176(3) . . . .
N1 C7 C8 H5 -4.35 . . . .
C9 C7 C8 C10 -4(5) . . . .
C9 C7 C8 H5 175.14 . . . .
N1 C7 C9 C11 -177(3) . . . .
N1 C7 C9 H6 1.26 . . . .
C8 C7 C9 C11 4(5) . . . .
C8 C7 C9 H6 -178.26 . . . .
C7 C8 C10 C12 1(5) . . . .
C7 C8 C10 H7 -179.71 . . . .
H5 C8 C10 C12 -178.38 . . . .
H5 C8 C10 H7 0.69 . . . .
C7 C9 C11 C12 1(5) . . . .
C7 C9 C11 H8 178.92 . . . .
H6 C9 C11 C12 -177.64 . . . .
H6 C9 C11 H8 0.67 . . . .
C8 C10 C12 C11 3(5) . . . .
C8 C10 C12 O2 179(3) . . . .
H7 C10 C12 C11 -175.98 . . . .
H7 C10 C12 O2 -0.24 . . . .
C9 C11 C12 C10 -4(5) . . . .
C9 C11 C12 O2 -180(3) . . . .
H8 C11 C12 C10 177.72 . . . .
H8 C11 C12 O2 1.69 . . . .
C10 C12 O2 C20 -154(3) . . . .
C11 C12 O2 C20 22(4) . . . .
N1 C13 C14 C16 179(3) . . . .
N1 C13 C14 H9 -2.90 . . . .
C15 C13 C14 C16 2(5) . . . .
C15 C13 C14 H9 -179.04 . . . .
N1 C13 C15 C17 -179(2) . . . .
N1 C13 C15 H10 -1.0 . . . .
C14 C13 C15 C17 -3(4) . . . .
C14 C13 C15 H10 176.61 . . . .
C13 C14 C16 C18 0(5) . . . .
C13 C14 C16 H11 179.18 . . . .
H9 C14 C16 C18 -178.44 . . . .
H9 C14 C16 H11 0.58 . . . .
C13 C15 C17 C18 2(5) . . . .
C13 C15 C17 S1 -176(2) . . . .
H10 C15 C17 C18 -178.07 . . . .
H10 C15 C17 S1 4.34 . . . .
C14 C16 C18 C17 -2(5) . . . .
C14 C16 C18 C21 172(4) . . . 3_776
H11 C16 C18 C17 179.26 . . . .
H11 C16 C18 C21 -9.0 . . . 3_776
C15 C17 C18 C16 1(5) . . . .
C15 C17 C18 C21 -174(3) . . . 3_776
S1 C17 C18 C16 179(3) . . . .
S1 C17 C18 C21 4(4) . . . 3_776
C15 C17 S1 C21 178(3) . . . .
C15 C17 S1 O3 -79(3) . . . .
C15 C17 S1 O4 63(3) . . . .
C18 C17 S1 C21 1(3) . . . .
C18 C17 S1 O3 103(3) . . . .
C18 C17 S1 O4 -115(3) . . . .
C16 C18 C21 C21 177(4) . . 3_776 .
C17 C18 C21 C21 -9(5) . . 3_776 .
C5 O1 C19 H12 55.12 . . . .
C5 O1 C19 H13 167.65 . . . .
C5 O1 C19 H14 -76.04 . . . .
C12 O2 C20 H15 153.54 . . . .
C12 O2 C20 H16 -91.39 . . . .
C12 O2 C20 H17 38.76 . . . .
C17 S1 C21 C18 -174(4) . . . 3_776
C17 S1 C21 C21 -5(3) . . . 3_776
O3 S1 C21 C18 70(4) . . . 3_776
O3 S1 C21 C21 -121(3) . . . 3_776
O4 S1 C21 C18 -61(5) . . . 3_776
O4 S1 C21 C21 109(3) . . . 3_776
S1 C21 C21 C18 9(5) . . 3_776 .
C18 C21 C21 C18 180(4) 3_776 . 3_776 .

_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     1.540560
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  'Rigaku RINT2500 Powder X Ray Diffractometer'

# POWDER PROFILE

_pd_meas_2theta_range_min        6.000
_pd_meas_2theta_range_max        84.240
_pd_proc_number_of_points        3913

_pd_proc_ls_prof_R_factor        0.06467
_pd_proc_ls_prof_wR_factor       0.09611
_pd_proc_ls_prof_wR_expected     0.03312

_refine_ls_number_reflns         1244
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.16768
_refine_ls_goodness_of_fit_all   2.90164
_refine_ls_restrained_S_all      2.87581

loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc

6.000000 2811.830078 6.030919 7.735410 2910.586914
6.020000 2805.000000 6.050924 7.927442 2890.084229
6.040000 2779.000000 6.070929 8.126958 2870.090576
6.060000 2780.170166 6.090933 8.334361 2850.593994
6.080000 2751.330078 6.110938 8.550082 2831.582275
6.100000 2785.500000 6.130943 8.774578 2813.044678
6.120000 2752.000000 6.150948 9.008340 2794.968018
6.140000 2744.500000 6.170953 9.251897 2777.342041
6.160000 2750.170166 6.190958 9.505803 2760.156494
6.180000 2722.000000 6.210962 9.770669 2743.400146
6.200000 2732.830078 6.230967 10.047145 2727.059814
6.220000 2724.830078 6.250972 10.335938 2711.125732
6.240000 2706.170166 6.270977 10.637792 2695.589600
6.260000 2722.000000 6.290982 10.953529 2680.440186
6.280000 2665.500000 6.310987 11.284015 2665.667969
6.300000 2681.170166 6.330993 11.630223 2651.260254
6.320000 2654.170166 6.350997 11.993151 2637.213135
6.340000 2654.830078 6.371002 12.373926 2623.515381
6.360000 2655.500000 6.391007 12.773767 2610.154541
6.380000 2666.330078 6.411012 13.193972 2597.125732
6.400000 2622.330078 6.431018 13.636003 2584.417236
6.420000 2608.330078 6.451023 14.101376 2572.021729
6.440000 2625.500000 6.471028 14.591830 2559.931152
6.460000 2633.170166 6.491033 15.109204 2548.136963
6.480000 2608.670166 6.511038 15.655563 2536.632568
6.500000 2586.670166 6.531043 16.233141 2525.406982
6.520000 2591.500000 6.551048 16.844397 2514.453857
6.540000 2601.000000 6.571054 17.492048 2503.765869
6.560000 2581.830078 6.591059 18.179090 2493.336182
6.580000 2592.500000 6.611064 18.908838 2483.156738
6.600000 2543.670166 6.631069 19.684944 2473.220459
6.620000 2544.670166 6.651074 20.511534 2463.520264
6.640000 2539.830078 6.671079 21.393124 2454.049561
6.660000 2511.000000 6.691085 22.334814 2444.800537
6.680000 2545.000000 6.711090 23.342239 2435.769287
6.700000 2498.830078 6.731095 24.421795 2426.947998
6.720000 2501.330078 6.751101 25.580641 2418.330322
6.740000 2523.330078 6.771106 26.826874 2409.909912
6.760000 2480.170166 6.791111 28.169651 2401.682129
6.780000 2503.830078 6.811117 29.619413 2393.638916
6.800000 2498.500000 6.831122 31.187984 2385.774658
6.820000 2482.670166 6.851128 32.888889 2378.087158
6.840000 2460.830078 6.871133 34.737774 2370.568604
6.860000 2460.500000 6.891139 36.752510 2363.213379
6.880000 2468.500000 6.911144 38.953918 2356.016357
6.900000 2465.330078 6.931150 41.366302 2348.972412
6.920000 2450.670166 6.951155 44.017681 2342.077881
6.940000 2429.000000 6.971160 46.941357 2335.326904
6.960000 2436.670166 6.991166 50.176552 2328.714844
6.980000 2445.000000 7.011171 53.769936 2322.237061
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