# 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_sp-sr-91(b)_03042024
_database_code_depnum_ccdc_archive 'CCDC 2359254'
loop_
_audit_author_name
_audit_author_address
'Sanchita Das'
;NIT Rourkela
India
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 N3 S'
_chemical_formula_sum            'C30 H21 N3 S'
_chemical_formula_weight         455.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0558(2)
_cell_length_b                   7.6323(2)
_cell_length_c                   21.9703(6)
_cell_angle_alpha                80.759(2)
_cell_angle_beta                 89.241(2)
_cell_angle_gamma                83.931(3)
_cell_volume                     1161.24(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3058
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4850
_cell_measurement_theta_min      2.7100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8770
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.125
_diffrn_reflns_theta_min         1.878
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  98.30   0.38   71.80    --   10.00  82.00 120.00  185
  2  ω    -17.00  18.34   0.38   71.80    --   10.00  82.00 120.00   93
  3  ω    -15.00  24.14   0.38   71.80    --   10.00  77.00  60.00  103
  4  ω    -58.00  39.28   0.38   71.80    --   10.00 -57.00-180.00  256
  5  ω     53.00  99.36   0.38   71.80    --   10.00  77.00  60.00  122
  6  ω    -60.00   5.36   0.38   71.80    --  -10.20 -82.00 -90.00  172
  7  ω    -64.00 -39.68   0.38   71.80    --  -10.20 -77.00  30.00   64
  8  ω    -82.00 -47.80   0.38   71.80    --  -10.20 -77.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0061709000
_diffrn_orient_matrix_UB_12      0.0186947000
_diffrn_orient_matrix_UB_13      -0.0326060000
_diffrn_orient_matrix_UB_21      0.0384904000
_diffrn_orient_matrix_UB_22      0.0809466000
_diffrn_orient_matrix_UB_23      0.0021862000
_diffrn_orient_matrix_UB_31      0.0932764000
_diffrn_orient_matrix_UB_32      -0.0454109000
_diffrn_orient_matrix_UB_33      0.0013900000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2669
_reflns_number_total             4226
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+0.0502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C18(H18), C21(H21), C17(H17), C20(H20), C6(H6), C15(H15), C7(H7),
 C14(H14), C27(H27), C4(H4), C11(H11), C30(H30), C1(H1), C28(H28), C8(H8),
 C3(H3), C2(H2), C9(H9), C10(H10), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.34840(8) 0.63971(7) 0.56735(2) 0.0522(2) Uani 1 1 d . . . . .
N1 N 0.6106(3) 0.1045(2) 0.83731(8) 0.0535(5) Uani 1 1 d . . . . .
C23 C 0.1179(3) 0.8211(2) 0.46738(9) 0.0477(5) Uani 1 1 d . . . . .
H23 H -0.007746 0.847079 0.453811 0.057 Uiso 1 1 calc R U . . .
N2 N 0.6057(3) 0.8515(2) 0.45183(9) 0.0693(6) Uani 1 1 d . . . . .
C24 C 0.2450(3) 0.8969(2) 0.42818(9) 0.0453(5) Uani 1 1 d . . . . .
C16 C 0.3325(3) 0.4185(2) 0.68118(9) 0.0458(5) Uani 1 1 d . . . . .
C25 C 0.4456(4) 0.8707(3) 0.44227(9) 0.0495(6) Uani 1 1 d . . . . .
C12 C 0.7597(3) 0.1707(3) 0.86627(9) 0.0488(5) Uani 1 1 d . . . . .
C18 C 0.6196(3) 0.2747(3) 0.73397(9) 0.0542(6) Uani 1 1 d . . . . .
H18 H 0.751351 0.248174 0.733839 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5252(3) -0.0451(2) 0.86791(9) 0.0491(6) Uani 1 1 d . . . . .
C21 C -0.0101(3) 0.6376(3) 0.55783(9) 0.0546(6) Uani 1 1 d . . . . .
H21 H -0.135012 0.659609 0.543349 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1395(3) 0.7079(2) 0.52607(9) 0.0454(5) Uani 1 1 d . . . . .
C13 C 0.5168(3) 0.2133(3) 0.78527(9) 0.0480(5) Uani 1 1 d . . . . .
C26 C 0.1887(3) 1.0122(3) 0.36903(9) 0.0488(5) Uani 1 1 d . . . . .
C17 C 0.5285(3) 0.3755(3) 0.68266(9) 0.0521(6) Uani 1 1 d . . . . .
H17 H 0.600232 0.415278 0.648375 0.063 Uiso 1 1 calc R U . . .
C19 C 0.2318(3) 0.5178(2) 0.62632(9) 0.0456(5) Uani 1 1 d . . . . .
C20 C 0.0410(3) 0.5300(3) 0.61382(10) 0.0550(6) Uani 1 1 d . . . . .
H20 H -0.045726 0.472374 0.640004 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5432(3) -0.0999(3) 0.93109(10) 0.0567(6) Uani 1 1 d . . . . .
H6 H 0.614210 -0.038599 0.954368 0.068 Uiso 1 1 calc R U . . .
C15 C 0.2322(3) 0.3605(3) 0.73398(10) 0.0621(6) Uani 1 1 d . . . . .
H15 H 0.101047 0.390144 0.734883 0.074 Uiso 1 1 calc R U . . .
N3 N 0.0815(4) 1.2339(3) 0.25696(10) 0.0908(7) Uani 1 1 d . . . . .
C7 C 0.9122(3) 0.0536(3) 0.89167(10) 0.0641(7) Uani 1 1 d . . . . .
H7 H 0.921866 -0.064937 0.885714 0.077 Uiso 1 1 calc R U . . .
C14 C 0.3225(3) 0.2601(3) 0.78504(10) 0.0634(7) Uani 1 1 d . . . . .
H14 H 0.251640 0.223160 0.819856 0.076 Uiso 1 1 calc R U . . .
C27 C 0.3115(4) 1.1228(3) 0.33664(10) 0.0611(6) Uani 1 1 d . . . . .
H27 H 0.433828 1.125477 0.351467 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4206(3) -0.1415(3) 0.83454(11) 0.0635(7) Uani 1 1 d . . . . .
H4 H 0.410446 -0.109553 0.791950 0.076 Uiso 1 1 calc R U . . .
C11 C 0.7529(4) 0.3477(3) 0.87189(10) 0.0675(7) Uani 1 1 d . . . . .
H11 H 0.653773 0.428794 0.853948 0.081 Uiso 1 1 calc R U . . .
C30 C 0.0105(4) 1.0157(3) 0.34325(10) 0.0710(7) Uani 1 1 d . . . . .
H30 H -0.078731 0.944345 0.362660 0.085 Uiso 1 1 calc R U . . .
C1 C 0.4562(4) -0.2447(3) 0.95950(12) 0.0744(8) Uani 1 1 d . . . . .
H1 H 0.469934 -0.280864 1.001836 0.089 Uiso 1 1 calc R U . . .
C28 C 0.2506(4) 1.2295(3) 0.28197(11) 0.0766(8) Uani 1 1 d . . . . .
H28 H 0.335474 1.303595 0.261414 0.092 Uiso 1 1 calc R U . . .
C8 C 1.0477(4) 0.1098(4) 0.92520(12) 0.0841(9) Uani 1 1 d . . . . .
H8 H 1.146660 0.028790 0.943279 0.101 Uiso 1 1 calc R U . . .
C3 C 0.3313(4) -0.2843(3) 0.86381(14) 0.0795(8) Uani 1 1 d . . . . .
H3 H 0.258346 -0.345699 0.841145 0.095 Uiso 1 1 calc R U . . .
C2 C 0.3505(4) -0.3355(3) 0.92631(15) 0.0886(9) Uani 1 1 d . . . . .
H2 H 0.291229 -0.432129 0.946064 0.106 Uiso 1 1 calc R U . . .
C9 C 1.0391(4) 0.2820(5) 0.93229(12) 0.0917(9) Uani 1 1 d . . . . .
H9 H 1.130849 0.318682 0.956076 0.110 Uiso 1 1 calc R U . . .
C10 C 0.8962(4) 0.4049(4) 0.90483(12) 0.0886(9) Uani 1 1 d . . . . .
H10 H 0.895136 0.524929 0.908172 0.106 Uiso 1 1 calc R U . . .
C29 C -0.0325(4) 1.1264(4) 0.28840(13) 0.0961(10) Uani 1 1 d . . . . .
H29 H -0.153043 1.125583 0.271914 0.115 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
S1 C22 1.729(2) . ?
S1 C19 1.723(2) . ?
N1 C12 1.414(2) . ?
N1 C5 1.417(2) . ?
N1 C13 1.426(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.345(3) . ?
C23 C22 1.432(3) . ?
N2 C25 1.142(2) . ?
C24 C25 1.439(3) . ?
C24 C26 1.481(3) . ?
C16 C17 1.386(3) . ?
C16 C19 1.466(2) . ?
C16 C15 1.386(3) . ?
C12 C7 1.386(3) . ?
C12 C11 1.372(3) . ?
C18 H18 0.9300 . ?
C18 C13 1.377(3) . ?
C18 C17 1.383(2) . ?
C5 C6 1.387(3) . ?
C5 C4 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.367(3) . ?
C21 C20 1.394(3) . ?
C13 C14 1.379(3) . ?
C26 C27 1.384(3) . ?
C26 C30 1.382(3) . ?
C17 H17 0.9300 . ?
C19 C20 1.368(3) . ?
C20 H20 0.9300 . ?
C6 H6 0.9300 . ?
C6 C1 1.378(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.375(3) . ?
N3 C28 1.315(3) . ?
N3 C29 1.319(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.359(3) . ?
C14 H14 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.384(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.397(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.374(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(3) . ?
C28 H28 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.343(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.370(4) . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9300 . ?
C29 H29 0.9300 . ?

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
C19 S1 C22 92.26(10) . . ?
C12 N1 C5 119.95(15) . . ?
C12 N1 C13 118.97(15) . . ?
C5 N1 C13 119.29(16) . . ?
C24 C23 H23 113.9 . . ?
C24 C23 C22 132.2(2) . . ?
C22 C23 H23 113.9 . . ?
C23 C24 C25 121.06(18) . . ?
C23 C24 C26 122.7(2) . . ?
C25 C24 C26 116.19(19) . . ?
C17 C16 C19 122.46(19) . . ?
C15 C16 C17 117.19(18) . . ?
C15 C16 C19 120.3(2) . . ?
N2 C25 C24 178.2(2) . . ?
C7 C12 N1 119.46(19) . . ?
C11 C12 N1 121.27(19) . . ?
C11 C12 C7 119.2(2) . . ?
C13 C18 H18 119.8 . . ?
C13 C18 C17 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C6 C5 N1 121.79(19) . . ?
C6 C5 C4 118.2(2) . . ?
C4 C5 N1 119.98(19) . . ?
C22 C21 H21 123.0 . . ?
C22 C21 C20 114.09(19) . . ?
C20 C21 H21 123.0 . . ?
C23 C22 S1 127.10(17) . . ?
C21 C22 S1 109.92(15) . . ?
C21 C22 C23 122.98(19) . . ?
C18 C13 N1 120.3(2) . . ?
C18 C13 C14 118.52(18) . . ?
C14 C13 N1 121.18(19) . . ?
C27 C26 C24 121.8(2) . . ?
C30 C26 C24 121.9(2) . . ?
C30 C26 C27 116.3(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C19 S1 122.02(16) . . ?
C20 C19 S1 110.63(14) . . ?
C20 C19 C16 127.35(19) . . ?
C21 C20 H20 123.5 . . ?
C19 C20 C21 113.10(19) . . ?
C19 C20 H20 123.5 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 H6 119.9 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C14 C15 H15 119.3 . . ?
C28 N3 C29 114.7(2) . . ?
C12 C7 H7 119.6 . . ?
C8 C7 C12 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(2) . . ?
C28 C27 H27 120.3 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C26 C30 H30 120.6 . . ?
C29 C30 C26 118.8(2) . . ?
C29 C30 H30 120.6 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.8(2) . . ?
C2 C1 H1 119.6 . . ?
N3 C28 C27 124.8(3) . . ?
N3 C28 H28 117.6 . . ?
C27 C28 H28 117.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.1 . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
N3 C29 C30 126.0(3) . . ?
N3 C29 H29 117.0 . . ?
C30 C29 H29 117.0 . . ?

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
S1 C19 C20 C21 -0.6(2) . . . . ?
N1 C12 C7 C8 -173.3(2) . . . . ?
N1 C12 C11 C10 175.3(2) . . . . ?
N1 C5 C6 C1 179.2(2) . . . . ?
N1 C5 C4 C3 -177.9(2) . . . . ?
N1 C13 C14 C15 -178.02(19) . . . . ?
C23 C24 C26 C27 164.0(2) . . . . ?
C23 C24 C26 C30 -15.8(3) . . . . ?
C24 C23 C22 S1 3.1(3) . . . . ?
C24 C23 C22 C21 -177.0(2) . . . . ?
C24 C26 C27 C28 -179.16(19) . . . . ?
C24 C26 C30 C29 179.7(2) . . . . ?
C16 C19 C20 C21 179.11(18) . . . . ?
C16 C15 C14 C13 -0.1(4) . . . . ?
C25 C24 C26 C27 -15.4(3) . . . . ?
C25 C24 C26 C30 164.8(2) . . . . ?
C12 N1 C5 C6 18.3(3) . . . . ?
C12 N1 C5 C4 -161.6(2) . . . . ?
C12 N1 C13 C18 57.2(3) . . . . ?
C12 N1 C13 C14 -122.5(2) . . . . ?
C12 C7 C8 C9 -2.4(4) . . . . ?
C12 C11 C10 C9 -1.6(4) . . . . ?
C18 C13 C14 C15 2.2(3) . . . . ?
C5 N1 C12 C7 49.4(3) . . . . ?
C5 N1 C12 C11 -128.0(2) . . . . ?
C5 N1 C13 C18 -138.0(2) . . . . ?
C5 N1 C13 C14 42.2(3) . . . . ?
C5 C6 C1 C2 -0.5(4) . . . . ?
C5 C4 C3 C2 -2.0(4) . . . . ?
C22 S1 C19 C16 -179.47(17) . . . . ?
C22 S1 C19 C20 0.28(17) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C22 C23 C24 C26 -179.61(19) . . . . ?
C22 C21 C20 C19 0.8(3) . . . . ?
C13 N1 C12 C7 -146.0(2) . . . . ?
C13 N1 C12 C11 36.7(3) . . . . ?
C13 N1 C5 C6 -146.3(2) . . . . ?
C13 N1 C5 C4 33.8(3) . . . . ?
C13 C18 C17 C16 0.3(3) . . . . ?
C26 C27 C28 N3 -0.7(4) . . . . ?
C26 C30 C29 N3 -0.4(5) . . . . ?
C17 C16 C19 S1 -17.8(3) . . . . ?
C17 C16 C19 C20 162.5(2) . . . . ?
C17 C16 C15 C14 -1.9(3) . . . . ?
C17 C18 C13 N1 177.94(17) . . . . ?
C17 C18 C13 C14 -2.3(3) . . . . ?
C19 S1 C22 C23 180.00(18) . . . . ?
C19 S1 C22 C21 0.14(17) . . . . ?
C19 C16 C17 C18 -177.03(18) . . . . ?
C19 C16 C15 C14 176.97(19) . . . . ?
C20 C21 C22 S1 -0.5(2) . . . . ?
C20 C21 C22 C23 179.60(18) . . . . ?
C6 C5 C4 C3 2.2(3) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C15 C16 C17 C18 1.8(3) . . . . ?
C15 C16 C19 S1 163.46(17) . . . . ?
C15 C16 C19 C20 -16.2(3) . . . . ?
C7 C12 C11 C10 -2.1(3) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C27 C26 C30 C29 -0.1(3) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C4 C3 C2 C1 0.5(4) . . . . ?
C11 C12 C7 C8 4.2(3) . . . . ?
C30 C26 C27 C28 0.6(3) . . . . ?
C28 N3 C29 C30 0.4(5) . . . . ?
C8 C9 C10 C11 3.4(4) . . . . ?
C29 N3 C28 C27 0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.180
_oxdiff_exptl_absorpt_empirical_full_min 0.684
# start Validation Reply Form
_vrf_PLAT029_sp-sr-91b_03042024  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.903 Why?  
RESPONSE: This may occur with area detector data. The higher angle (less well determined) may not be
complete but this alone is not sufficient reason to ignore the data. If we impose a more rigid (lower)
high angle cutoff we will achieve 100% coverage. Merging of the Freidel pairs would also push this
number well above the arbitrary 0.90 level that triggers this alert.
;
# end Validation Reply Form
