# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_ov_dp_1a
_database_code_depnum_ccdc_archive 'CCDC 2456909'
loop_
_audit_author_name
_audit_author_address
'Naveena S Veeranagaiah'
;Central University of Karnataka
India
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_audit_creation_date             2025-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2012-9
# start Validation Reply Form
_vrf_PLAT213_ov_dp_1a            
;
PROBLEM: Atom C20             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: It is due to the presence of ethoxy moiety.
;
_vrf_PLAT220_ov_dp_1a            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.1 Ratio 
RESPONSE: Chemically it is C atom.
;
_vrf_PLAT242_ov_dp_1a            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C19 Check 
RESPONSE: It is due to the presence of ethoxy moiety.
;
_vrf_PLAT360_ov_dp_1a            
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C19      - C20      .       1.33 Ang.  
RESPONSE: It is due to the presence of ethoxy moiety.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H20 N6 O3 S'
_chemical_formula_sum            'C21 H20 N6 O3 S'
_chemical_formula_weight         436.49
_chemical_melting_point          ?
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'

_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   22.48035(17)
_cell_length_b                   22.48035(17)
_cell_length_c                   17.48441(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8836.03(16)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    12943
_cell_measurement_temperature    299
_cell_measurement_theta_max      73.7590
_cell_measurement_theta_min      2.8350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull brownish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.38
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.293
_diffrn_reflns_theta_min         3.202
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00 105.00   0.50    0.71    --  110.01 -95.00 -60.00  152
  2  ω     29.00 105.00   0.50    0.71    --  110.01 -95.00 -60.00  152
  3  ω     35.00  71.00   0.50    0.71    --  110.01 -61.00 -60.00   72
  4  ω     35.00  71.00   0.50    0.71    --  110.01 -61.00  60.00   72
  5  ω     35.00  71.00   0.50    0.71    --  110.01 -61.00  90.00   72
  6  ω   -114.00 -52.00   0.50    0.18    --  -39.42 -77.00-180.00  124
  7  ω    -51.00 -21.00   0.50    0.71    -- -100.00  45.00-180.00   60
  8  ω    -51.00 -21.00   0.50    0.71    -- -100.00  45.00-150.00   60
  9  ω    -71.00 -24.00   0.50    0.71    -- -100.00  61.00-120.00   94
 10  ω    -51.00 -21.00   0.50    0.71    -- -100.00  45.00 -30.00   60
 11  ω    -51.00 -21.00   0.50    0.71    -- -100.00  45.00  90.00   60
 12  ω    -91.00 -24.00   0.50    0.71    -- -100.00 131.00 104.00  134
 13  ω    -96.00 -25.00   0.50    0.71    -- -100.00 139.00 -80.00  142
 14  ω    -90.00 -16.00   0.50    0.18    --  -39.42 131.00 104.00  148
 15  ω    104.00 178.00   0.50    0.71    --  110.01 108.00  27.00  148
 16  ω     63.00 121.00   0.50    0.18    --   39.42 178.00  90.00  116
 17  ω     63.00 121.00   0.50    0.18    --   39.42 178.00 -30.00  116
 18  ω     63.00 121.00   0.50    0.18    --   39.42 178.00 -60.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3675
_reflns_number_total             4337
_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 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.033
_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)+(0.0864P)²+3.0403P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.69405(2) 0.27821(2) 0.57481(3) 0.07014(18) Uani 1 1 d . . . . .
O1 O 0.59209(12) 0.26982(9) 1.17985(10) 0.1215(8) Uani 1 1 d . . . . .
O2 O 0.70514(11) 0.36483(11) 0.38054(10) 0.1239(8) Uani 1 1 d . . . . .
O3 O 0.69089(13) 0.27030(11) 0.41450(10) 0.1330(9) Uani 1 1 d . . . . .
N1 N 0.65904(6) 0.12853(6) 0.78223(8) 0.0546(3) Uani 1 1 d . . . . .
N2 N 0.64059(8) 0.02431(7) 0.80160(10) 0.0693(4) Uani 1 1 d . . . . .
N3 N 0.63147(6) 0.09793(7) 0.89896(8) 0.0594(3) Uani 1 1 d . . . . .
N4 N 0.67974(6) 0.25268(6) 0.73492(8) 0.0564(3) Uani 1 1 d . . . . .
N5 N 0.69485(7) 0.31087(6) 0.72213(8) 0.0581(3) Uani 1 1 d . . . . .
H5 H 0.7008 0.3352 0.7594 0.070 Uiso 1 1 calc R U . . .
N6 N 0.70974(7) 0.38389(6) 0.62899(9) 0.0602(4) Uani 1 1 d . . . . .
C1 C 0.65543(7) 0.17883(8) 0.82760(9) 0.0550(4) Uani 1 1 d . . . . .
C2 C 0.67610(8) 0.11946(9) 0.70817(10) 0.0632(4) Uani 1 1 d . . . . .
H2 H 0.6889 0.1508 0.6776 0.076 Uiso 1 1 calc R U . . .
C3 C 0.67370(10) 0.06319(10) 0.68108(12) 0.0745(5) Uani 1 1 d . . . . .
H3 H 0.6845 0.0551 0.6308 0.089 Uiso 1 1 calc R U . . .
C4 C 0.65484(10) 0.01697(10) 0.72936(12) 0.0760(5) Uani 1 1 d . . . . .
H4 H 0.6523 -0.0211 0.7090 0.091 Uiso 1 1 calc R U . . .
C5 C 0.64364(8) 0.08006(8) 0.82822(10) 0.0572(4) Uani 1 1 d . . . . .
C6 C 0.63816(7) 0.15808(8) 0.89895(9) 0.0560(4) Uani 1 1 d . . . . .
C7 C 0.62704(8) 0.19200(8) 0.96956(10) 0.0592(4) Uani 1 1 d . . . . .
C8 C 0.64827(9) 0.16889(9) 1.03872(10) 0.0665(5) Uani 1 1 d . . . . .
H8 H 0.6711 0.1344 1.0383 0.080 Uiso 1 1 calc R U . . .
C9 C 0.63602(11) 0.19599(10) 1.10648(12) 0.0812(6) Uani 1 1 d . . . . .
H9 H 0.6504 0.1800 1.1519 0.097 Uiso 1 1 calc R U . . .
C10 C 0.60238(12) 0.24700(10) 1.10791(12) 0.0834(6) Uani 1 1 d . . . . .
C11 C 0.58072(11) 0.27124(10) 1.04101(13) 0.0816(6) Uani 1 1 d . . . . .
H11 H 0.5579 0.3057 1.0421 0.098 Uiso 1 1 calc R U . . .
C12 C 0.59356(10) 0.24321(9) 0.97148(11) 0.0717(5) Uani 1 1 d . . . . .
H12 H 0.5793 0.2594 0.9261 0.086 Uiso 1 1 calc R U . . .
C13 C 0.5549(2) 0.32005(14) 1.18550(18) 0.1315(13) Uani 1 1 d . . . . .
H13A H 0.5197 0.3138 1.1554 0.197 Uiso 1 1 calc R U . . .
H13B H 0.5756 0.3545 1.1670 0.197 Uiso 1 1 calc R U . . .
H13C H 0.5439 0.3261 1.2380 0.197 Uiso 1 1 calc R U . . .
C14 C 0.66982(8) 0.23848(8) 0.80466(10) 0.0566(4) Uani 1 1 d . . . . .
H14 H 0.6720 0.2679 0.8419 0.068 Uiso 1 1 calc R U . . .
C15 C 0.70003(7) 0.32853(7) 0.64840(9) 0.0547(4) Uani 1 1 d . . . . .
C16 C 0.71072(8) 0.38889(9) 0.55089(11) 0.0660(5) Uani 1 1 d . . . . .
C17 C 0.70274(9) 0.33753(10) 0.51144(11) 0.0708(5) Uani 1 1 d . . . . .
C18 C 0.70007(13) 0.32785(14) 0.42945(13) 0.0939(7) Uani 1 1 d . . . . .
C19 C 0.6870(4) 0.2525(2) 0.3353(2) 0.213(3) Uani 1 1 d . . . . .
H19A H 0.6540 0.2728 0.3108 0.255 Uiso 1 1 calc R U . . .
H19B H 0.7233 0.2633 0.3088 0.255 Uiso 1 1 calc R U . . .
C21 C 0.72045(12) 0.44931(11) 0.51788(15) 0.0895(7) Uani 1 1 d . . . . .
H21A H 0.6899 0.4757 0.5357 0.134 Uiso 1 1 calc R U . . .
H21B H 0.7191 0.4471 0.4631 0.134 Uiso 1 1 calc R U . . .
H21C H 0.7586 0.4640 0.5337 0.134 Uiso 1 1 calc R U . . .
C20 C 0.6789(7) 0.1938(3) 0.3315(3) 0.444(10) Uani 1 1 d . . . . .
H20A H 0.6619 0.1837 0.2829 0.666 Uiso 1 1 calc R U . . .
H20B H 0.6524 0.1815 0.3717 0.666 Uiso 1 1 calc R U . . .
H20C H 0.7164 0.1740 0.3374 0.666 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 C15 1.7185(18) . ?
S1 C17 1.745(2) . ?
O1 C10 1.378(3) . ?
O1 C13 1.409(4) . ?
O2 C18 1.198(3) . ?
O3 C18 1.336(4) . ?
O3 C19 1.443(4) . ?
N1 C1 1.384(2) . ?
N1 C2 1.366(2) . ?
N1 C5 1.398(2) . ?
N2 C4 1.313(3) . ?
N2 C5 1.339(2) . ?
N3 C5 1.329(2) . ?
N3 C6 1.361(2) . ?
N4 N5 1.370(2) . ?
N4 C14 1.280(2) . ?
N5 H5 0.8600 . ?
N5 C15 1.354(2) . ?
N6 C15 1.308(2) . ?
N6 C16 1.370(2) . ?
C1 C6 1.387(2) . ?
C1 C14 1.437(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.352(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(3) . ?
C4 H4 0.9300 . ?
C6 C7 1.472(2) . ?
C7 C8 1.400(3) . ?
C7 C12 1.376(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(3) . ?
C10 C11 1.379(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(3) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C16 C17 1.357(3) . ?
C16 C21 1.492(3) . ?
C17 C18 1.451(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.334(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
C15 S1 C17 87.92(9) . . ?
C10 O1 C13 117.5(2) . . ?
C18 O3 C19 117.7(3) . . ?
C1 N1 C5 107.03(14) . . ?
C2 N1 C1 133.00(15) . . ?
C2 N1 C5 119.90(15) . . ?
C4 N2 C5 116.08(16) . . ?
C5 N3 C6 106.12(14) . . ?
C14 N4 N5 115.90(14) . . ?
N4 N5 H5 121.4 . . ?
C15 N5 N4 117.18(14) . . ?
C15 N5 H5 121.4 . . ?
C15 N6 C16 109.84(16) . . ?
N1 C1 C6 104.90(14) . . ?
N1 C1 C14 126.13(15) . . ?
C6 C1 C14 128.90(16) . . ?
N1 C2 H2 121.3 . . ?
C3 C2 N1 117.43(17) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.59(19) . . ?
C4 C3 H3 120.2 . . ?
N2 C4 C3 123.98(19) . . ?
N2 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
N2 C5 N1 122.85(16) . . ?
N3 C5 N1 110.52(15) . . ?
N3 C5 N2 126.60(16) . . ?
N3 C6 C1 111.42(15) . . ?
N3 C6 C7 119.72(14) . . ?
C1 C6 C7 128.86(16) . . ?
C8 C7 C6 118.29(16) . . ?
C12 C7 C6 123.14(16) . . ?
C12 C7 C8 118.43(17) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.12(19) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.07(19) . . ?
C10 C9 H9 120.0 . . ?
O1 C10 C11 124.6(2) . . ?
C9 C10 O1 114.8(2) . . ?
C9 C10 C11 120.57(19) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(2) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 120.72(18) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 C1 122.54(16) . . ?
N4 C14 H14 118.7 . . ?
C1 C14 H14 118.7 . . ?
N5 C15 S1 120.88(12) . . ?
N6 C15 S1 116.41(13) . . ?
N6 C15 N5 122.71(16) . . ?
N6 C16 C21 117.6(2) . . ?
C17 C16 N6 115.76(17) . . ?
C17 C16 C21 126.7(2) . . ?
C16 C17 S1 110.02(14) . . ?
C16 C17 C18 129.4(2) . . ?
C18 C17 S1 120.54(18) . . ?
O2 C18 O3 123.2(2) . . ?
O2 C18 C17 126.7(3) . . ?
O3 C18 C17 110.2(2) . . ?
O3 C19 H19A 109.8 . . ?
O3 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 O3 109.3(4) . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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 C17 C18 O2 179.7(3) . . . . ?
S1 C17 C18 O3 -0.3(3) . . . . ?
O1 C10 C11 C12 -179.0(3) . . . . ?
N1 C1 C6 N3 0.29(19) . . . . ?
N1 C1 C6 C7 -179.61(17) . . . . ?
N1 C1 C14 N4 10.4(3) . . . . ?
N1 C2 C3 C4 -0.8(3) . . . . ?
N3 C6 C7 C8 42.2(2) . . . . ?
N3 C6 C7 C12 -133.46(19) . . . . ?
N4 N5 C15 S1 -5.4(2) . . . . ?
N4 N5 C15 N6 174.63(15) . . . . ?
N5 N4 C14 C1 -177.92(15) . . . . ?
N6 C16 C17 S1 -0.6(2) . . . . ?
N6 C16 C17 C18 178.5(2) . . . . ?
C1 N1 C2 C3 -179.45(19) . . . . ?
C1 N1 C5 N2 177.73(17) . . . . ?
C1 N1 C5 N3 -0.61(19) . . . . ?
C1 C6 C7 C8 -137.89(19) . . . . ?
C1 C6 C7 C12 46.4(3) . . . . ?
C2 N1 C1 C6 -176.67(18) . . . . ?
C2 N1 C1 C14 0.5(3) . . . . ?
C2 N1 C5 N2 -4.9(3) . . . . ?
C2 N1 C5 N3 176.73(15) . . . . ?
C2 C3 C4 N2 -2.1(4) . . . . ?
C4 N2 C5 N1 2.1(3) . . . . ?
C4 N2 C5 N3 -179.86(19) . . . . ?
C5 N1 C1 C6 0.18(18) . . . . ?
C5 N1 C1 C14 177.32(16) . . . . ?
C5 N1 C2 C3 4.0(3) . . . . ?
C5 N2 C4 C3 1.4(3) . . . . ?
C5 N3 C6 C1 -0.7(2) . . . . ?
C5 N3 C6 C7 179.25(16) . . . . ?
C6 N3 C5 N1 0.77(19) . . . . ?
C6 N3 C5 N2 -177.49(18) . . . . ?
C6 C1 C14 N4 -173.19(17) . . . . ?
C6 C7 C8 C9 -175.53(19) . . . . ?
C6 C7 C12 C11 175.21(19) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C8 C9 C10 O1 179.0(2) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C13 O1 C10 C9 -176.2(3) . . . . ?
C13 O1 C10 C11 2.7(5) . . . . ?
C14 N4 N5 C15 -173.85(15) . . . . ?
C14 C1 C6 N3 -176.74(17) . . . . ?
C14 C1 C6 C7 3.4(3) . . . . ?
C15 S1 C17 C16 1.48(16) . . . . ?
C15 S1 C17 C18 -177.7(2) . . . . ?
C15 N6 C16 C17 -1.0(2) . . . . ?
C15 N6 C16 C21 179.16(18) . . . . ?
C16 N6 C15 S1 2.24(19) . . . . ?
C16 N6 C15 N5 -177.77(16) . . . . ?
C16 C17 C18 O2 0.7(5) . . . . ?
C16 C17 C18 O3 -179.3(3) . . . . ?
C17 S1 C15 N5 177.80(15) . . . . ?
C17 S1 C15 N6 -2.21(15) . . . . ?
C18 O3 C19 C20 178.9(8) . . . . ?
C19 O3 C18 O2 0.0(6) . . . . ?
C19 O3 C18 C17 -180.0(4) . . . . ?
C21 C16 C17 S1 179.22(18) . . . . ?
C21 C16 C17 C18 -1.7(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
;

