# 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 2021

####################################################################### 
# 
# 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_2_pl
_database_code_depnum_ccdc_archive 'CCDC 2056565'
loop_
_audit_author_name
_audit_author_address
'Alireza Abbasi'
;University Of Tehran
Iran
;
_audit_update_record             
;
2021-02-20 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 N4 O5 S, 0.5(O), 0.5(H2 O)'
_chemical_formula_sum            'C22 H23 N4 O6 S'
_chemical_formula_weight         471.50
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.896(6)
_cell_length_b                   7.6894(15)
_cell_length_c                   22.958(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.39
_cell_angle_gamma                90
_cell_volume                     4924.5(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15170
_cell_measurement_temperature    290
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.7
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.06716
_exptl_absorpt_correction_T_min  0.96891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15163
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_temperature      290
_diffrn_detector                 'image-plate detector'
_diffrn_detector_area_resol_mean 0.81
_diffrn_detector_type            MAR345-dtb
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  MAR345
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3835
_reflns_number_total             4303
_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       'Automar software package (3.3a, 2015)'
_computing_data_collection       'MAR345 dtb Program (1.24-4, 2013)'
_computing_data_reduction        'Automar software package (3.3a, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.126
_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)+(0.0801P)²+5.9839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1776
_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,H) groups
2. Others
 Fixed Sof: O7(0.25) O6(0.5) H6D(0.5) H6E(0.5) O8(0.25)
3.a Free rotating group:
 O6(H6D,H6E)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C22(H22), C9(H9), C11(H11), C20(H20), C21(H21), C19(H19), C14(H14),
 C13(H13), C12(H12), C15(H15)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.03463(3) 0.84863(9) 0.09446(4) 0.0567(3) Uani 1 1 d . . . . .
O1 O 0.03869(9) 0.9582(3) 0.04422(11) 0.0757(7) Uani 1 1 d . . . . .
O3 O 0.19958(8) 0.7667(3) 0.14624(9) 0.0703(6) Uani 1 1 d . . . . .
O2 O 0.02296(9) 0.9351(3) 0.14779(11) 0.0804(7) Uani 1 1 d . . . . .
O4 O 0.19329(13) 1.0251(4) -0.09325(13) 0.1155(11) Uani 1 1 d . . . . .
O5 O 0.15175(14) 1.0692(4) -0.01744(14) 0.1108(11) Uani 1 1 d . . . . .
N1 N 0.08284(7) 0.7348(3) 0.10271(10) 0.0489(5) Uani 1 1 d . . . . .
N2 N 0.11028(7) 0.4544(3) 0.10070(10) 0.0453(5) Uani 1 1 d . . . . .
N3 N 0.15128(9) 0.6112(4) 0.20491(10) 0.0652(7) Uani 1 1 d . . . . .
H3 H 0.131403 0.525808 0.205904 0.078 Uiso 1 1 calc R U . . .
N4 N 0.17542(10) 0.9752(4) -0.04807(13) 0.0695(7) Uani 1 1 d . . . . .
C8 C 0.17824(8) 0.5785(3) 0.04478(11) 0.0448(6) Uani 1 1 d . . . . .
C10 C 0.18451(9) 0.7947(4) -0.02925(12) 0.0524(7) Uani 1 1 d . . . . .
C22 C -0.00020(10) 0.3629(4) 0.07479(14) 0.0593(7) Uani 1 1 d . . . . .
H22 H 0.016771 0.258855 0.076181 0.071 Uiso 1 1 calc R U . . .
C9 C 0.17000(9) 0.7472(4) 0.02583(11) 0.0478(6) Uani 1 1 d . . . . .
H9 H 0.154894 0.827157 0.049926 0.057 Uiso 1 1 calc R U . . .
C1 C 0.07408(9) 0.5672(3) 0.09703(11) 0.0430(6) Uani 1 1 d . . . . .
C11 C 0.20742(10) 0.6839(5) -0.06688(13) 0.0609(8) Uani 1 1 d . . . . .
H11 H 0.217017 0.720502 -0.103597 0.073 Uiso 1 1 calc R U . . .
C3 C 0.17160(10) 0.6468(4) 0.15408(12) 0.0519(7) Uani 1 1 d . . . . .
C2 C 0.16148(9) 0.5131(3) 0.10435(11) 0.0456(6) Uani 1 1 d . . . . .
C20 C -0.07484(10) 0.5170(5) 0.05982(15) 0.0708(9) Uani 1 1 d . . . . .
H20 H -0.107541 0.513781 0.051763 0.085 Uiso 1 1 calc R U . . .
C21 C -0.04905(11) 0.3640(5) 0.06235(15) 0.0682(9) Uani 1 1 d . . . . .
H21 H -0.064722 0.259101 0.055584 0.082 Uiso 1 1 calc R U . . .
C19 C -0.05240(10) 0.6751(5) 0.06919(15) 0.0657(8) Uani 1 1 d . . . . .
H19 H -0.069246 0.779298 0.066922 0.079 Uiso 1 1 calc R U . . .
C14 C 0.18538(11) 0.3438(4) 0.12098(14) 0.0607(8) Uani 1 1 d . . . . .
H14 H 0.217710 0.334281 0.130588 0.073 Uiso 1 1 calc R U . . .
C13 C 0.20100(9) 0.4642(4) 0.00679(13) 0.0543(7) Uani 1 1 d . . . . .
H13 H 0.206560 0.350071 0.018460 0.065 Uiso 1 1 calc R U . . .
C12 C 0.21555(11) 0.5174(5) -0.04817(14) 0.0647(8) Uani 1 1 d . . . . .
H12 H 0.230990 0.438997 -0.072526 0.078 Uiso 1 1 calc R U . . .
C17 C 0.02272(9) 0.5201(3) 0.08506(12) 0.0468(6) Uani 1 1 d . . . . .
C4 C 0.16007(15) 0.7066(6) 0.25988(14) 0.0834(11) Uani 1 1 d . . . . .
C15 C 0.15560(12) 0.2117(4) 0.12042(15) 0.0665(8) Uani 1 1 d . . . . .
H15 H 0.164510 0.098434 0.129683 0.080 Uiso 1 1 calc R U . . .
C16 C 0.10592(10) 0.2630(4) 0.10329(14) 0.0577(7) Uani 1 1 d . . . . .
H16A H 0.096962 0.214714 0.065739 0.069 Uiso 1 1 calc R U . . .
H16B H 0.082759 0.227127 0.132228 0.069 Uiso 1 1 calc R U . . .
C18 C -0.00394(9) 0.6719(4) 0.08205(13) 0.0526(7) Uani 1 1 d . . . . .
C5 C 0.21214(18) 0.6958(9) 0.2764(2) 0.141(2) Uani 1 1 d . . . . .
H5A H 0.220870 0.576402 0.282420 0.212 Uiso 1 1 calc R U . . .
H5B H 0.217648 0.760319 0.311598 0.212 Uiso 1 1 calc R U . . .
H5C H 0.231195 0.743927 0.245667 0.212 Uiso 1 1 calc R U . . .
C6 C 0.1310(3) 0.6167(10) 0.3073(2) 0.172(3) Uani 1 1 d . . . . .
H6A H 0.097601 0.620875 0.297261 0.258 Uiso 1 1 calc R U . . .
H6B H 0.136206 0.675074 0.343765 0.258 Uiso 1 1 calc R U . . .
H6C H 0.141078 0.497699 0.310664 0.258 Uiso 1 1 calc R U . . .
C7 C 0.1436(3) 0.8941(8) 0.2528(2) 0.151(3) Uani 1 1 d . . . . .
H7A H 0.165635 0.955362 0.228318 0.226 Uiso 1 1 calc R U . . .
H7B H 0.142564 0.949095 0.290357 0.226 Uiso 1 1 calc R U . . .
H7C H 0.112224 0.896103 0.235437 0.226 Uiso 1 1 calc R U . . .
O7 O 0.000000 0.8735(11) -0.250000 0.121(3) Uani 0.5 2 d S T P . .
O6 O 0.0586(2) 1.5829(11) -0.2748(3) 0.112(2) Uani 0.5 1 d G . P . .
H6D H 0.036579 1.507278 -0.270994 0.169 Uiso 0.5 1 d G U P . .
H6E H 0.044698 1.679438 -0.268563 0.169 Uiso 0.5 1 d G U P . .
O8 O 0.000000 1.2792(14) -0.250000 0.113(3) Uani 0.5 2 d S T P . .


_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 O1 1.433(2) . ?
S1 O2 1.433(2) . ?
S1 N1 1.615(2) . ?
S1 C18 1.755(3) . ?
O3 C3 1.222(3) . ?
O4 N4 1.216(4) . ?
O5 N4 1.208(4) . ?
N1 C1 1.318(3) . ?
N2 C1 1.333(3) . ?
N2 C2 1.500(3) . ?
N2 C16 1.478(3) . ?
N3 H3 0.8600 . ?
N3 C3 1.329(4) . ?
N3 C4 1.479(4) . ?
N4 C10 1.475(4) . ?
C8 C9 1.387(4) . ?
C8 C2 1.533(4) . ?
C8 C13 1.395(4) . ?
C10 C9 1.380(4) . ?
C10 C11 1.374(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.391(4) . ?
C22 C17 1.387(4) . ?
C9 H9 0.9300 . ?
C1 C17 1.501(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(5) . ?
C3 C2 1.561(4) . ?
C2 C14 1.510(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(5) . ?
C20 C19 1.384(5) . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.382(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.312(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(4) . ?
C12 H12 0.9300 . ?
C17 C18 1.385(4) . ?
C4 C5 1.501(6) . ?
C4 C6 1.526(6) . ?
C4 C7 1.521(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.491(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O6 H6D 0.8500 . ?
O6 H6E 0.8498 . ?

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 S1 N1 110.04(14) . . ?
O1 S1 C18 112.11(14) . . ?
O2 S1 O1 115.75(15) . . ?
O2 S1 N1 110.19(14) . . ?
O2 S1 C18 110.80(14) . . ?
N1 S1 C18 96.23(12) . . ?
C1 N1 S1 111.39(17) . . ?
C1 N2 C2 121.9(2) . . ?
C1 N2 C16 126.0(2) . . ?
C16 N2 C2 112.1(2) . . ?
C3 N3 H3 117.3 . . ?
C3 N3 C4 125.3(3) . . ?
C4 N3 H3 117.3 . . ?
O4 N4 C10 118.4(3) . . ?
O5 N4 O4 122.5(3) . . ?
O5 N4 C10 119.1(3) . . ?
C9 C8 C2 122.4(2) . . ?
C9 C8 C13 118.0(2) . . ?
C13 C8 C2 119.6(2) . . ?
C9 C10 N4 117.8(3) . . ?
C11 C10 N4 118.6(3) . . ?
C11 C10 C9 123.5(3) . . ?
C21 C22 H22 120.7 . . ?
C17 C22 H22 120.7 . . ?
C17 C22 C21 118.7(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
N1 C1 N2 119.3(2) . . ?
N1 C1 C17 115.5(2) . . ?
N2 C1 C17 125.2(2) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.4(3) . . ?
C12 C11 H11 121.3 . . ?
O3 C3 N3 124.1(3) . . ?
O3 C3 C2 120.1(2) . . ?
N3 C3 C2 115.5(2) . . ?
N2 C2 C8 110.2(2) . . ?
N2 C2 C3 114.0(2) . . ?
N2 C2 C14 100.0(2) . . ?
C8 C2 C3 112.4(2) . . ?
C14 C2 C8 111.8(2) . . ?
C14 C2 C3 107.8(2) . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 H21 119.2 . . ?
C20 C21 C22 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C20 C19 H19 121.4 . . ?
C18 C19 C20 117.3(3) . . ?
C18 C19 H19 121.4 . . ?
C2 C14 H14 123.6 . . ?
C15 C14 C2 112.7(3) . . ?
C15 C14 H14 123.6 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C22 C17 C1 132.8(3) . . ?
C18 C17 C22 118.6(2) . . ?
C18 C17 C1 108.5(2) . . ?
N3 C4 C5 110.0(3) . . ?
N3 C4 C6 107.4(4) . . ?
N3 C4 C7 109.3(3) . . ?
C5 C4 C6 108.2(4) . . ?
C5 C4 C7 111.7(5) . . ?
C7 C4 C6 110.1(5) . . ?
C14 C15 H15 123.7 . . ?
C14 C15 C16 112.6(3) . . ?
C16 C15 H15 123.7 . . ?
N2 C16 C15 101.4(2) . . ?
N2 C16 H16A 111.5 . . ?
N2 C16 H16B 111.5 . . ?
C15 C16 H16A 111.5 . . ?
C15 C16 H16B 111.5 . . ?
H16A C16 H16B 109.3 . . ?
C19 C18 S1 128.2(2) . . ?
C19 C18 C17 123.3(3) . . ?
C17 C18 S1 108.42(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H6D O6 H6E 104.5 . . ?

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 N1 C1 N2 177.87(19) . . . . ?
S1 N1 C1 C17 -0.5(3) . . . . ?
O1 S1 N1 C1 -116.2(2) . . . . ?
O1 S1 C18 C19 -62.8(3) . . . . ?
O1 S1 C18 C17 115.0(2) . . . . ?
O3 C3 C2 N2 -142.1(3) . . . . ?
O3 C3 C2 C8 -15.8(4) . . . . ?
O3 C3 C2 C14 107.9(3) . . . . ?
O2 S1 N1 C1 115.0(2) . . . . ?
O2 S1 C18 C19 68.2(3) . . . . ?
O2 S1 C18 C17 -114.0(2) . . . . ?
O4 N4 C10 C9 170.8(3) . . . . ?
O4 N4 C10 C11 -8.3(4) . . . . ?
O5 N4 C10 C9 -7.2(4) . . . . ?
O5 N4 C10 C11 173.7(3) . . . . ?
N1 S1 C18 C19 -177.4(3) . . . . ?
N1 S1 C18 C17 0.4(2) . . . . ?
N1 C1 C17 C22 177.7(3) . . . . ?
N1 C1 C17 C18 0.8(3) . . . . ?
N2 C1 C17 C22 -0.6(5) . . . . ?
N2 C1 C17 C18 -177.5(2) . . . . ?
N2 C2 C14 C15 6.2(3) . . . . ?
N3 C3 C2 N2 43.4(3) . . . . ?
N3 C3 C2 C8 169.7(2) . . . . ?
N3 C3 C2 C14 -66.7(3) . . . . ?
N4 C10 C9 C8 -179.8(2) . . . . ?
N4 C10 C11 C12 179.7(3) . . . . ?
C8 C2 C14 C15 -110.4(3) . . . . ?
C8 C13 C12 C11 -0.7(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C22 C17 C18 S1 -178.0(2) . . . . ?
C22 C17 C18 C19 -0.1(4) . . . . ?
C9 C8 C2 N2 84.4(3) . . . . ?
C9 C8 C2 C3 -43.9(3) . . . . ?
C9 C8 C2 C14 -165.3(2) . . . . ?
C9 C8 C13 C12 0.7(4) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C1 N2 C2 C8 -74.2(3) . . . . ?
C1 N2 C2 C3 53.3(3) . . . . ?
C1 N2 C2 C14 168.0(2) . . . . ?
C1 N2 C16 C15 -167.7(2) . . . . ?
C1 C17 C18 S1 -0.7(3) . . . . ?
C1 C17 C18 C19 177.3(3) . . . . ?
C11 C10 C9 C8 -0.7(4) . . . . ?
C3 N3 C4 C5 -60.0(5) . . . . ?
C3 N3 C4 C6 -177.6(4) . . . . ?
C3 N3 C4 C7 63.0(5) . . . . ?
C3 C2 C14 C15 125.5(3) . . . . ?
C2 N2 C1 N1 -7.1(4) . . . . ?
C2 N2 C1 C17 171.2(2) . . . . ?
C2 N2 C16 C15 10.7(3) . . . . ?
C2 C8 C9 C10 -177.5(2) . . . . ?
C2 C8 C13 C12 178.3(3) . . . . ?
C2 C14 C15 C16 0.2(4) . . . . ?
C20 C19 C18 S1 178.4(3) . . . . ?
C20 C19 C18 C17 1.0(5) . . . . ?
C21 C22 C17 C1 -177.1(3) . . . . ?
C21 C22 C17 C18 -0.5(4) . . . . ?
C21 C20 C19 C18 -1.2(5) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C14 C15 C16 N2 -6.6(4) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C13 C8 C2 N2 -93.0(3) . . . . ?
C13 C8 C2 C3 138.7(2) . . . . ?
C13 C8 C2 C14 17.3(3) . . . . ?
C17 C22 C21 C20 0.3(5) . . . . ?
C4 N3 C3 O3 -1.7(5) . . . . ?
C4 N3 C3 C2 172.5(3) . . . . ?
C16 N2 C1 N1 171.2(3) . . . . ?
C16 N2 C1 C17 -10.6(4) . . . . ?
C16 N2 C2 C8 107.3(2) . . . . ?
C16 N2 C2 C3 -125.2(2) . . . . ?
C16 N2 C2 C14 -10.5(3) . . . . ?
C18 S1 N1 C1 0.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
