# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_f
_database_code_depnum_ccdc_archive 'CCDC 2221637'
loop_
_audit_author_name
_audit_author_address
'Manasa A. Doddagaddavalli'
;Karnatak University, Dharwad
India
;
_audit_update_record             
;
2022-11-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H16 N4 O S, C2 H6 O'
_chemical_formula_sum            'C27 H22 N4 O2 S'
_chemical_formula_weight         466.54
_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 0.0033 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'
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'

_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                   9.5263(4)
_cell_length_b                   10.9713(6)
_cell_length_c                   11.9081(6)
_cell_angle_alpha                67.572(2)
_cell_angle_beta                 76.947(3)
_cell_angle_gamma                83.014(3)
_cell_volume                     1119.85(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3180
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.974
_cell_measurement_theta_min      2.600
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1009 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.9277.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15443
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.505
_diffrn_reflns_theta_min         1.887
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3185
_reflns_number_total             4153
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+0.4919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1233
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C22(H22), C21(H21), C20(H20), C17(H17), C12(H12), C11(H11), C10(H10),
 C9(H9), C3(H3A), C4(H4), C5(H5), C6(H6), C25(H25), N4(H4A), C23(H23)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.4, Nqual =  -1, Ralpha = 0.088
;
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 0.02345(6) -0.04022(6) 0.28795(5) 0.03890(18) Uani 1 1 d . . . . .
O1 O -0.33584(16) -0.14537(17) 0.51791(14) 0.0453(4) Uani 1 1 d . . . . .
N2 N -0.13639(19) 0.09790(18) 0.11473(17) 0.0396(5) Uani 1 1 d . . . . .
N1 N 0.0042(2) 0.11864(19) 0.04652(17) 0.0403(5) Uani 1 1 d . . . . .
N3 N -0.25416(18) -0.01777(18) 0.31580(16) 0.0361(4) Uani 1 1 d . . . . .
H3 H -0.338794 0.006720 0.299265 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3170(3) -0.4199(3) 0.8579(2) 0.0525(7) Uani 1 1 d . . . . .
H22 H 0.367997 -0.464565 0.920842 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1676(3) -0.4271(3) 0.8835(2) 0.0502(7) Uani 1 1 d . . . . .
H21 H 0.120788 -0.475834 0.963124 0.060 Uiso 1 1 calc R U . . .
C20 C 0.0881(2) -0.3630(2) 0.7927(2) 0.0413(6) Uani 1 1 d . . . . .
H20 H -0.011692 -0.368281 0.810478 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1597(2) -0.2902(2) 0.6739(2) 0.0337(5) Uani 1 1 d . . . . .
C18 C 0.1152(2) -0.2130(2) 0.5579(2) 0.0358(5) Uani 1 1 d . . . . .
C17 C -0.0310(2) -0.1898(2) 0.5395(2) 0.0367(5) Uani 1 1 d . . . . .
H17 H -0.101000 -0.227976 0.609403 0.044 Uiso 1 1 calc R U . . .
C16 C -0.0804(2) -0.1206(2) 0.4349(2) 0.0338(5) Uani 1 1 d . . . . .
C14 C -0.1324(2) 0.0229(2) 0.2275(2) 0.0343(5) Uani 1 1 d . . . . .
C1 C 0.0158(2) 0.2034(2) -0.0651(2) 0.0360(5) Uani 1 1 d . . . . .
C13 C 0.1578(2) 0.2347(2) -0.1479(2) 0.0376(5) Uani 1 1 d . . . . .
C12 C 0.2927(3) 0.1793(3) -0.1310(2) 0.0466(6) Uani 1 1 d . . . . .
H12 H 0.304719 0.109167 -0.058699 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4101(3) 0.2308(3) -0.2246(3) 0.0573(7) Uani 1 1 d . . . . .
H11 H 0.501988 0.194182 -0.215253 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3922(3) 0.3360(3) -0.3317(3) 0.0612(8) Uani 1 1 d . . . . .
H10 H 0.472616 0.370366 -0.392528 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2575(3) 0.3905(3) -0.3496(2) 0.0529(7) Uani 1 1 d . . . . .
H9 H 0.246083 0.460776 -0.422043 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1393(3) 0.3386(2) -0.2576(2) 0.0403(6) Uani 1 1 d . . . . .
C7 C -0.0153(3) 0.3732(2) -0.2501(2) 0.0391(5) Uani 1 1 d . . . . .
C2 C -0.0911(2) 0.2904(2) -0.1356(2) 0.0381(5) Uani 1 1 d . . . . .
C3 C -0.2396(3) 0.3030(3) -0.1069(2) 0.0475(6) Uani 1 1 d . . . . .
H3A H -0.290591 0.248119 -0.031569 0.057 Uiso 1 1 calc R U . . .
C4 C -0.3118(3) 0.3985(3) -0.1917(3) 0.0563(7) Uani 1 1 d . . . . .
H4 H -0.411796 0.407328 -0.173274 0.068 Uiso 1 1 calc R U . . .
C5 C -0.2363(3) 0.4805(3) -0.3033(2) 0.0583(7) Uani 1 1 d . . . . .
H5 H -0.286299 0.544627 -0.358856 0.070 Uiso 1 1 calc R U . . .
C6 C -0.0880(3) 0.4689(3) -0.3337(2) 0.0510(7) Uani 1 1 d . . . . .
H6 H -0.037925 0.524491 -0.409135 0.061 Uiso 1 1 calc R U . . .
C15 C -0.2350(2) -0.0991(2) 0.4316(2) 0.0346(5) Uani 1 1 d . . . . .
C25 C 0.2399(2) -0.1648(2) 0.4737(2) 0.0452(6) Uani 1 1 d . . . . .
H25 H 0.244149 -0.111393 0.390877 0.054 Uiso 1 1 calc R U . . .
N4 N 0.3548(2) -0.2067(2) 0.52965(18) 0.0462(5) Uani 1 1 d . . . . .
H4A H 0.442730 -0.187557 0.494024 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3103(2) -0.2843(2) 0.6518(2) 0.0363(5) Uani 1 1 d . . . . .
C23 C 0.3905(3) -0.3490(2) 0.7425(2) 0.0460(6) Uani 1 1 d . . . . .
H23 H 0.490305 -0.344533 0.725692 0.055 Uiso 1 1 calc R U . . .
O2 O 0.54120(18) -0.05947(18) -0.28211(15) 0.0528(5) Uani 1 1 d . . . . .
H2 H 0.582051 -0.099316 -0.327082 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6686(4) -0.2357(3) -0.1396(3) 0.0851(11) Uani 1 1 d . . . . .
H26A H 0.762511 -0.211537 -0.189616 0.128 Uiso 1 1 calc R U . . .
H26B H 0.633369 -0.302442 -0.158722 0.128 Uiso 1 1 calc R U . . .
H26C H 0.674689 -0.269300 -0.053635 0.128 Uiso 1 1 calc R U . . .
C27 C 0.5729(4) -0.1231(4) -0.1647(3) 0.0877(11) Uani 1 1 d . . . . .
H27A H 0.482117 -0.149018 -0.107163 0.105 Uiso 1 1 calc R U . . .
H27B H 0.611536 -0.058130 -0.144170 0.105 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 C16 1.752(2) . ?
S1 C14 1.748(2) . ?
O1 C15 1.229(2) . ?
N2 N1 1.396(3) . ?
N2 C14 1.286(3) . ?
N1 C1 1.288(3) . ?
N3 H3 0.8600 . ?
N3 C14 1.367(3) . ?
N3 C15 1.366(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.391(3) . ?
C22 C23 1.366(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.377(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.392(3) . ?
C19 C18 1.445(3) . ?
C19 C24 1.405(3) . ?
C18 C17 1.436(3) . ?
C18 C25 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.344(3) . ?
C16 C15 1.471(3) . ?
C1 C13 1.474(3) . ?
C1 C2 1.481(3) . ?
C13 C12 1.376(3) . ?
C13 C8 1.398(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.386(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.374(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.384(3) . ?
C8 C7 1.467(3) . ?
C7 C2 1.405(3) . ?
C7 C6 1.383(3) . ?
C2 C3 1.381(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9300 . ?
C25 H25 0.9300 . ?
C25 N4 1.352(3) . ?
N4 H4A 0.8600 . ?
N4 C24 1.373(3) . ?
C24 C23 1.382(3) . ?
C23 H23 0.9300 . ?
O2 H2 0.8200 . ?
O2 C27 1.389(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.419(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
C14 S1 C16 90.89(10) . . ?
C14 N2 N1 109.15(18) . . ?
C1 N1 N2 115.26(19) . . ?
C14 N3 H3 121.6 . . ?
C15 N3 H3 121.6 . . ?
C15 N3 C14 116.82(18) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C23 C22 C21 121.6(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 H21 119.5 . . ?
C21 C20 H20 120.6 . . ?
C21 C20 C19 118.9(2) . . ?
C19 C20 H20 120.6 . . ?
C20 C19 C18 134.7(2) . . ?
C20 C19 C24 118.5(2) . . ?
C24 C19 C18 106.78(19) . . ?
C17 C18 C19 125.4(2) . . ?
C25 C18 C19 105.94(19) . . ?
C25 C18 C17 128.6(2) . . ?
C18 C17 H17 115.6 . . ?
C16 C17 C18 128.8(2) . . ?
C16 C17 H17 115.6 . . ?
C17 C16 S1 126.67(17) . . ?
C17 C16 C15 122.7(2) . . ?
C15 C16 S1 110.64(15) . . ?
N2 C14 S1 125.88(17) . . ?
N2 C14 N3 122.6(2) . . ?
N3 C14 S1 111.50(15) . . ?
N1 C1 C13 121.1(2) . . ?
N1 C1 C2 132.7(2) . . ?
C13 C1 C2 106.10(19) . . ?
C12 C13 C1 130.4(2) . . ?
C12 C13 C8 120.9(2) . . ?
C8 C13 C1 108.7(2) . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C11 118.3(2) . . ?
C11 C12 H12 120.9 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.5 . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C13 C8 C7 108.3(2) . . ?
C9 C8 C13 120.3(2) . . ?
C9 C8 C7 131.4(2) . . ?
C2 C7 C8 108.9(2) . . ?
C6 C7 C8 130.5(2) . . ?
C6 C7 C2 120.5(2) . . ?
C7 C2 C1 107.84(19) . . ?
C3 C2 C1 132.2(2) . . ?
C3 C2 C7 119.9(2) . . ?
C2 C3 H3A 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.8(2) . . ?
C5 C6 H6 120.6 . . ?
O1 C15 N3 123.01(19) . . ?
O1 C15 C16 126.9(2) . . ?
N3 C15 C16 110.10(18) . . ?
C18 C25 H25 125.1 . . ?
N4 C25 C18 109.9(2) . . ?
N4 C25 H25 125.1 . . ?
C25 N4 H4A 125.1 . . ?
C25 N4 C24 109.87(19) . . ?
C24 N4 H4A 125.1 . . ?
N4 C24 C19 107.53(19) . . ?
N4 C24 C23 129.7(2) . . ?
C23 C24 C19 122.7(2) . . ?
C22 C23 C24 117.2(2) . . ?
C22 C23 H23 121.4 . . ?
C24 C23 H23 121.4 . . ?
C27 O2 H2 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
O2 C27 C26 120.5(3) . . ?
O2 C27 H27A 107.2 . . ?
O2 C27 H27B 107.2 . . ?
C26 C27 H27A 107.2 . . ?
C26 C27 H27B 107.2 . . ?
H27A C27 H27B 106.8 . . ?

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 C16 C15 O1 177.5(2) . . . . ?
S1 C16 C15 N3 -2.6(2) . . . . ?
N2 N1 C1 C13 -179.72(19) . . . . ?
N2 N1 C1 C2 3.7(4) . . . . ?
N1 N2 C14 S1 1.6(3) . . . . ?
N1 N2 C14 N3 -178.20(19) . . . . ?
N1 C1 C13 C12 5.7(4) . . . . ?
N1 C1 C13 C8 -174.0(2) . . . . ?
N1 C1 C2 C7 173.7(2) . . . . ?
N1 C1 C2 C3 -4.6(5) . . . . ?
C22 C21 C20 C19 -0.1(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C21 C20 C19 C18 179.4(2) . . . . ?
C21 C20 C19 C24 -0.5(3) . . . . ?
C20 C19 C18 C17 1.8(4) . . . . ?
C20 C19 C18 C25 179.7(3) . . . . ?
C20 C19 C24 N4 -179.5(2) . . . . ?
C20 C19 C24 C23 0.9(4) . . . . ?
C19 C18 C17 C16 -179.4(2) . . . . ?
C19 C18 C25 N4 0.0(3) . . . . ?
C19 C24 C23 C22 -0.6(4) . . . . ?
C18 C19 C24 N4 0.6(3) . . . . ?
C18 C19 C24 C23 -179.0(2) . . . . ?
C18 C17 C16 S1 1.4(4) . . . . ?
C18 C17 C16 C15 -176.5(2) . . . . ?
C18 C25 N4 C24 0.4(3) . . . . ?
C17 C18 C25 N4 177.9(2) . . . . ?
C17 C16 C15 O1 -4.3(4) . . . . ?
C17 C16 C15 N3 175.6(2) . . . . ?
C16 S1 C14 N2 179.6(2) . . . . ?
C16 S1 C14 N3 -0.63(17) . . . . ?
C14 S1 C16 C17 -176.3(2) . . . . ?
C14 S1 C16 C15 1.82(17) . . . . ?
C14 N2 N1 C1 -173.1(2) . . . . ?
C14 N3 C15 O1 -177.8(2) . . . . ?
C14 N3 C15 C16 2.2(3) . . . . ?
C1 C13 C12 C11 -178.5(2) . . . . ?
C1 C13 C8 C9 177.6(2) . . . . ?
C1 C13 C8 C7 -2.2(3) . . . . ?
C1 C2 C3 C4 177.6(2) . . . . ?
C13 C1 C2 C7 -3.3(2) . . . . ?
C13 C1 C2 C3 178.4(3) . . . . ?
C13 C12 C11 C10 0.6(4) . . . . ?
C13 C8 C7 C2 0.1(3) . . . . ?
C13 C8 C7 C6 179.6(2) . . . . ?
C12 C13 C8 C9 -2.2(4) . . . . ?
C12 C13 C8 C7 178.1(2) . . . . ?
C12 C11 C10 C9 -1.5(4) . . . . ?
C11 C10 C9 C8 0.5(4) . . . . ?
C10 C9 C8 C13 1.3(4) . . . . ?
C10 C9 C8 C7 -179.0(2) . . . . ?
C9 C8 C7 C2 -179.7(2) . . . . ?
C9 C8 C7 C6 -0.2(5) . . . . ?
C8 C13 C12 C11 1.2(4) . . . . ?
C8 C7 C2 C1 2.1(3) . . . . ?
C8 C7 C2 C3 -179.4(2) . . . . ?
C8 C7 C6 C5 179.8(2) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
C2 C1 C13 C12 -176.9(2) . . . . ?
C2 C1 C13 C8 3.4(2) . . . . ?
C2 C7 C6 C5 -0.7(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C6 C7 C2 C1 -177.5(2) . . . . ?
C6 C7 C2 C3 1.0(4) . . . . ?
C15 N3 C14 S1 -0.9(2) . . . . ?
C15 N3 C14 N2 178.9(2) . . . . ?
C25 C18 C17 C16 3.2(4) . . . . ?
C25 N4 C24 C19 -0.6(3) . . . . ?
C25 N4 C24 C23 179.0(3) . . . . ?
N4 C24 C23 C22 179.8(2) . . . . ?
C24 C19 C18 C17 -178.3(2) . . . . ?
C24 C19 C18 C25 -0.4(3) . . . . ?
C23 C22 C21 C20 0.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
