# Supplementary Information (SI) for Sensors & Diagnostics.
# 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_NIAD-CNOET
_database_code_depnum_ccdc_archive 'CCDC 2234385'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2024-11-10 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         ?
_chemical_formula_sum            'C20 H15 N O3 S2'
_chemical_formula_weight         381.45
_chemical_oxdiff_usercomment     'Owyong  TC618'

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'
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                   6.7864(3)
_cell_length_b                   8.3598(5)
_cell_length_c                   15.6513(6)
_cell_angle_alpha                92.948(4)
_cell_angle_beta                 93.007(4)
_cell_angle_gamma                92.615(4)
_cell_volume                     884.51(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    3618
_cell_measurement_theta_min      2.8350
_cell_measurement_theta_max      75.8160

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    2.902
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.620
_oxdiff_exptl_absorpt_empirical_full_max 1.675
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9692
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.831
_diffrn_reflns_theta_max         76.812
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3614
_reflns_number_gt                3001
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0897P)²+0.1200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3614
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1354
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
C1 C 0.3578(3) -0.1599(3) 0.17748(14) 0.0275(5) Uani 1 1 d . . . . .
C2 C 0.4148(3) -0.0620(3) 0.25646(14) 0.0273(5) Uani 1 1 d . . . . .
C3 C 0.2811(3) -0.0166(3) 0.31404(14) 0.0277(5) Uani 1 1 d . . . . .
H3 H 0.148926 -0.055577 0.300347 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3098(3) 0.0802(3) 0.39138(14) 0.0277(5) Uani 1 1 d . . . . .
C5 C 0.1606(3) 0.1177(3) 0.44533(15) 0.0295(5) Uani 1 1 d . . . . .
H5 H 0.026636 0.081313 0.433948 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2259(3) 0.2142(3) 0.51820(15) 0.0306(5) Uani 1 1 d . . . . .
H6 H 0.141999 0.247757 0.561737 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4260(3) 0.2553(3) 0.51967(14) 0.0286(5) Uani 1 1 d . . . . .
C8 C 0.5456(3) 0.3566(3) 0.58148(14) 0.0282(5) Uani 1 1 d . . . . .
C9 C 0.7409(3) 0.4059(3) 0.57906(15) 0.0314(5) Uani 1 1 d . . . . .
H9 H 0.821476 0.375065 0.533789 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8096(3) 0.5060(3) 0.64970(15) 0.0317(5) Uani 1 1 d . . . . .
H10 H 0.941770 0.549053 0.656759 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6700(3) 0.5368(3) 0.70802(15) 0.0291(5) Uani 1 1 d . . . . .
C12 C 0.6867(3) 0.6371(3) 0.78747(14) 0.0278(5) Uani 1 1 d . . . . .
C13 C 0.5329(4) 0.6425(3) 0.84349(16) 0.0353(5) Uani 1 1 d . . . . .
H13 H 0.414890 0.578867 0.829600 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5479(4) 0.7381(3) 0.91856(16) 0.0369(6) Uani 1 1 d . . . . .
H14 H 0.441962 0.738752 0.955897 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7196(4) 0.8337(3) 0.93921(15) 0.0309(5) Uani 1 1 d . . . . .
C16 C 0.8740(3) 0.8314(3) 0.88440(14) 0.0288(5) Uani 1 1 d . . . . .
H16 H 0.991411 0.895651 0.898421 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8569(3) 0.7352(3) 0.80916(15) 0.0288(5) Uani 1 1 d . . . . .
H17 H 0.962592 0.735779 0.771662 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6214(3) -0.0160(3) 0.26721(15) 0.0316(5) Uani 1 1 d . . . . .
C19 C 0.1015(4) -0.3122(3) 0.09812(15) 0.0327(5) Uani 1 1 d . . . . .
H19A H 0.195037 -0.395531 0.083518 0.039 Uiso 1 1 calc R U . . .
H19B H 0.087470 -0.241631 0.049466 0.039 Uiso 1 1 calc R U . . .
C20 C -0.0961(4) -0.3882(3) 0.11680(17) 0.0362(5) Uani 1 1 d . . . . .
H20A H -0.079519 -0.457986 0.164812 0.054 Uiso 1 1 calc R U . . .
H20B H -0.150836 -0.451738 0.065995 0.054 Uiso 1 1 calc R U . . .
H20C H -0.186362 -0.304183 0.131738 0.054 Uiso 1 1 calc R U . . .
N1 N 0.7865(3) 0.0188(3) 0.27703(15) 0.0432(6) Uani 1 1 d . . . . .
O1 O 0.4690(2) -0.1857(2) 0.12066(11) 0.0336(4) Uani 1 1 d . . . . .
O2 O 0.1721(2) -0.2193(2) 0.17577(10) 0.0300(4) Uani 1 1 d . . . . .
O3 O 0.7419(3) 0.9315(2) 1.01156(11) 0.0349(4) Uani 1 1 d . . . . .
S1 S 0.53360(7) 0.17112(7) 0.43207(3) 0.02722(18) Uani 1 1 d . . . . .
S2 S 0.44721(8) 0.43668(6) 0.67363(3) 0.02809(18) Uani 1 1 d . . . . .
H3A H 0.663(6) 0.905(5) 1.044(3) 0.051(10) Uiso 1 1 d . . . . .


_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
C1 O1 1.213(3) . ?
C1 O2 1.332(3) . ?
C1 C2 1.471(3) . ?
C2 C3 1.364(3) . ?
C2 C18 1.436(3) . ?
C3 C4 1.421(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 S1 1.742(2) . ?
C5 C6 1.403(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.443(3) . ?
C7 S1 1.721(2) . ?
C8 C9 1.373(3) . ?
C8 S2 1.737(2) . ?
C9 C10 1.398(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.460(3) . ?
C11 S2 1.741(2) . ?
C12 C13 1.399(3) . ?
C12 C17 1.402(3) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(3) . ?
C14 H14 0.9500 . ?
C15 O3 1.360(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 N1 1.145(3) . ?
C19 O2 1.455(3) . ?
C19 C20 1.506(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O3 H3A 0.79(4) . ?

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
O1 C1 O2 123.7(2) . . ?
O1 C1 C2 123.6(2) . . ?
O2 C1 C2 112.69(19) . . ?
C3 C2 C18 122.8(2) . . ?
C3 C2 C1 122.5(2) . . ?
C18 C2 C1 114.62(19) . . ?
C2 C3 C4 129.7(2) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 H3 115.1 . . ?
C5 C4 C3 124.4(2) . . ?
C5 C4 S1 109.95(17) . . ?
C3 C4 S1 125.65(17) . . ?
C4 C5 C6 113.8(2) . . ?
C4 C5 H5 123.1 . . ?
C6 C5 H5 123.1 . . ?
C7 C6 C5 112.6(2) . . ?
C7 C6 H6 123.7 . . ?
C5 C6 H6 123.7 . . ?
C6 C7 C8 129.2(2) . . ?
C6 C7 S1 111.49(17) . . ?
C8 C7 S1 119.31(18) . . ?
C9 C8 C7 128.6(2) . . ?
C9 C8 S2 110.17(17) . . ?
C7 C8 S2 121.18(19) . . ?
C8 C9 C10 113.5(2) . . ?
C8 C9 H9 123.3 . . ?
C10 C9 H9 123.3 . . ?
C11 C10 C9 114.4(2) . . ?
C11 C10 H10 122.8 . . ?
C9 C10 H10 122.8 . . ?
C10 C11 C12 129.7(2) . . ?
C10 C11 S2 109.52(18) . . ?
C12 C11 S2 120.79(17) . . ?
C13 C12 C17 117.5(2) . . ?
C13 C12 C11 121.7(2) . . ?
C17 C12 C11 120.7(2) . . ?
C14 C13 C12 121.8(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
O3 C15 C16 118.0(2) . . ?
O3 C15 C14 122.3(2) . . ?
C16 C15 C14 119.7(2) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
N1 C18 C2 178.7(3) . . ?
O2 C19 C20 106.22(19) . . ?
O2 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
O2 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 O2 C19 116.10(18) . . ?
C15 O3 H3A 109(3) . . ?
C7 S1 C4 92.18(11) . . ?
C8 S2 C11 92.47(11) . . ?

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 C3 170.9(2) . . . . ?
O2 C1 C2 C3 -10.1(3) . . . . ?
O1 C1 C2 C18 -8.1(3) . . . . ?
O2 C1 C2 C18 170.9(2) . . . . ?
C18 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C3 C4 -178.1(2) . . . . ?
C2 C3 C4 C5 -179.7(2) . . . . ?
C2 C3 C4 S1 1.2(4) . . . . ?
C3 C4 C5 C6 179.6(2) . . . . ?
S1 C4 C5 C6 -1.2(3) . . . . ?
C4 C5 C6 C7 1.6(3) . . . . ?
C5 C6 C7 C8 177.5(2) . . . . ?
C5 C6 C7 S1 -1.2(3) . . . . ?
C6 C7 C8 C9 -174.7(2) . . . . ?
S1 C7 C8 C9 3.9(4) . . . . ?
C6 C7 C8 S2 4.5(4) . . . . ?
S1 C7 C8 S2 -176.87(12) . . . . ?
C7 C8 C9 C10 179.2(2) . . . . ?
S2 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 -178.7(2) . . . . ?
C9 C10 C11 S2 0.4(3) . . . . ?
C10 C11 C12 C13 -173.8(2) . . . . ?
S2 C11 C12 C13 7.3(3) . . . . ?
C10 C11 C12 C17 7.9(4) . . . . ?
S2 C11 C12 C17 -171.03(17) . . . . ?
C17 C12 C13 C14 -1.3(4) . . . . ?
C11 C12 C13 C14 -179.6(2) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 O3 179.2(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
O3 C15 C16 C17 -179.1(2) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C12 -1.0(3) . . . . ?
C13 C12 C17 C16 1.4(3) . . . . ?
C11 C12 C17 C16 179.8(2) . . . . ?
O1 C1 O2 C19 -3.5(3) . . . . ?
C2 C1 O2 C19 177.52(19) . . . . ?
C20 C19 O2 C1 170.9(2) . . . . ?
C6 C7 S1 C4 0.44(19) . . . . ?
C8 C7 S1 C4 -178.4(2) . . . . ?
C5 C4 S1 C7 0.43(18) . . . . ?
C3 C4 S1 C7 179.7(2) . . . . ?
C9 C8 S2 C11 0.22(19) . . . . ?
C7 C8 S2 C11 -179.1(2) . . . . ?
C10 C11 S2 C8 -0.33(19) . . . . ?
C12 C11 S2 C8 178.81(19) . . . . ?

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.077

