# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_p01
_audit_block_doi                 10.5517/ccdc.csd.cc2l7w0r
_database_code_depnum_ccdc_archive 'CCDC 2390844'
loop_
_audit_author_name
_audit_author_address
'Sudam Dawande' 'Indian Institute of Technology Madras'
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C26 H21 N3 O4 S'
_chemical_formula_sum            'C26 H21 N3 O4 S1'
_chemical_formula_weight         471.540
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.7276(11)
_cell_length_b                   30.773(3)
_cell_length_c                   7.4588(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.165(4)
_cell_angle_gamma                90
_cell_volume                     2649.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1894
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      2.65
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0719 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8658.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             985.121
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17560
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        24.9990
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                2641
_reflns_number_total             4650
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.3349
_refine_diff_density_min         -0.3874
_refine_diff_density_rms         0.0781
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.5435
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.8996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      0.8996
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1278
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O3 \\sim O4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
3.a Ternary CH refined with riding coordinates:
 C20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
3.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.6084(2) 0.17188(8) -0.1075(3) 0.0332(6) Uani 1.000000 . .
C2 C 0.7246(2) 0.16617(8) -0.0236(3) 0.0416(7) Uani 1.000000 . .
H2 H 0.7447(2) 0.14451(8) 0.0632(3) 0.0499(8) Uiso 1.000000 R .
C3 C 0.8080(3) 0.19292(9) -0.0712(4) 0.0507(8) Uani 1.000000 . .
H3 H 0.8850(3) 0.18894(9) -0.0167(4) 0.0608(9) Uiso 1.000000 R .
C4 C 0.7800(3) 0.22592(10) -0.1993(4) 0.0572(8) Uani 1.000000 . .
H4 H 0.8383(3) 0.24365(10) -0.2282(4) 0.0687(10) Uiso 1.000000 R .
C5 C 0.6681(3) 0.23263(9) -0.2831(3) 0.0514(8) Uani 1.000000 . .
H5 H 0.6494(3) 0.25482(9) -0.3679(3) 0.0617(9) Uiso 1.000000 R .
C6 C 0.5833(2) 0.20541(8) -0.2383(3) 0.0369(6) Uani 1.000000 . .
C7 C 0.4034(3) 0.23219(10) -0.4452(4) 0.0656(10) Uani 1.000000 . .
H7a H 0.3332(9) 0.2182(3) -0.503(2) 0.0984(14) Uiso 1.000000 GR .
H7b H 0.3848(16) 0.2587(3) -0.3893(6) 0.0984(14) Uiso 1.000000 GR .
H7c H 0.4504(7) 0.2385(5) -0.5350(15) 0.0984(14) Uiso 1.000000 GR .
C8 C 0.4197(2) 0.16986(8) -0.2243(3) 0.0421(7) Uani 1.000000 . .
H8 H 0.3422(2) 0.16173(8) -0.2494(3) 0.0505(8) Uiso 1.000000 R .
C9 C 0.5026(2) 0.14982(8) -0.0997(3) 0.0327(6) Uani 1.000000 . .
C10 C 0.4888(2) 0.10829(8) -0.0017(3) 0.0317(6) Uani 1.000000 . .
C11 C 0.5658(2) 0.10309(8) 0.1823(3) 0.0321(6) Uani 1.000000 . .
C12 C 0.5777(2) 0.12968(9) 0.3343(3) 0.0440(7) Uani 1.000000 . .
H12 H 0.5384(2) 0.15599(9) 0.3316(3) 0.0527(8) Uiso 1.000000 R .
C13 C 0.6498(3) 0.11573(11) 0.4896(3) 0.0585(9) Uani 1.000000 . .
H13 H 0.6587(3) 0.13296(11) 0.5936(3) 0.0702(10) Uiso 1.000000 R .
C14 C 0.7092(3) 0.07697(11) 0.4954(3) 0.0576(9) Uani 1.000000 . .
H14 H 0.7564(3) 0.06844(11) 0.6032(3) 0.0692(10) Uiso 1.000000 R .
C15 C 0.6998(2) 0.05059(9) 0.3439(3) 0.0455(7) Uani 1.000000 . .
H15 H 0.7404(2) 0.02456(9) 0.3467(3) 0.0546(9) Uiso 1.000000 R .
C16 C 0.6269(2) 0.06464(8) 0.1866(3) 0.0333(6) Uani 1.000000 . .
C17 C 0.5989(2) 0.04318(9) 0.0072(3) 0.0326(6) Uani 1.000000 . .
C18 C 0.4372(2) 0.05736(8) -0.2500(3) 0.0382(7) Uani 1.000000 . .
H18a H 0.4388(2) 0.02614(8) -0.2673(3) 0.0459(8) Uiso 1.000000 R .
H18b H 0.4449(2) 0.07166(8) -0.3631(3) 0.0459(8) Uiso 1.000000 R .
C19 C 0.3271(3) 0.07130(8) -0.1862(3) 0.0387(7) Uani 1.000000 . .
C20 C 0.3606(2) 0.09415(8) -0.0023(3) 0.0346(6) Uani 1.000000 . .
H20 H 0.3629(2) 0.07176(8) 0.0917(3) 0.0415(8) Uiso 1.000000 R .
C21 C 0.1190(2) 0.08579(10) 0.1953(3) 0.0450(7) Uani 1.000000 . .
C22 C 0.0163(3) 0.09231(12) 0.0803(4) 0.0662(9) Uani 1.000000 . .
H22 H 0.0038(3) 0.11772(12) 0.0122(4) 0.0794(11) Uiso 1.000000 R .
C23 C -0.0691(3) 0.06084(16) 0.0657(6) 0.0842(11) Uani 1.000000 . .
H23 H -0.1389(3) 0.06503(16) -0.0134(6) 0.1011(14) Uiso 1.000000 R .
C24 C -0.0513(4) 0.02365(15) 0.1667(6) 0.0876(13) Uani 1.000000 . .
H24 H -0.1091(4) 0.00265(15) 0.1571(6) 0.1051(15) Uiso 1.000000 R .
C25 C 0.0510(4) 0.01746(13) 0.2812(5) 0.0832(12) Uani 1.000000 . .
H25 H 0.0630(4) -0.00792(13) 0.3495(5) 0.0998(14) Uiso 1.000000 R .
C26 C 0.1370(3) 0.04827(12) 0.2971(4) 0.0683(10) Uani 1.000000 . .
H26 H 0.2068(3) 0.04383(12) 0.3760(4) 0.0819(12) Uiso 1.000000 R .
N1 N 0.4666(2) 0.20359(7) -0.3071(3) 0.0425(6) Uani 1.000000 . .
N2 N 0.52762(17) 0.07109(6) -0.1022(2) 0.0308(5) Uani 1.000000 . .
N3 N 0.2818(2) 0.12714(8) 0.0368(3) 0.0464(7) Uani 1.000000 . .
O1 O 0.63110(16) 0.00765(6) -0.0391(2) 0.0460(5) Uani 1.000000 . .
O2 O 0.23025(17) 0.06638(7) -0.2649(2) 0.0584(6) Uani 1.000000 . .
O3 O 0.31624(18) 0.11407(8) 0.3671(2) 0.0771(7) Uani 1.000000 . U
O4 O 0.1685(2) 0.16715(7) 0.2241(3) 0.0905(8) Uani 1.000000 . U
S1 S 0.22652(7) 0.12628(3) 0.22048(10) 0.0553(3) Uani 1.000000 . .
H3a H 0.241(2) 0.1372(9) -0.044(3) 0.038(9) Uiso 1.000000 . .


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 C2 1.406(3) . ?
C1 C6 1.415(3) . ?
C1 C9 1.425(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 N1 1.375(3) . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
C7 N1 1.455(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(3) . ?
C8 N1 1.371(3) . ?
C9 C10 1.495(3) . ?
C10 C11 1.512(3) . ?
C10 C20 1.565(3) . ?
C10 N2 1.483(3) . ?
C11 C12 1.385(3) . ?
C11 C16 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(3) . ?
C16 C17 1.477(3) . ?
C17 N2 1.365(3) . ?
C17 O1 1.226(3) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C18 C19 1.515(4) . ?
C18 N2 1.451(3) . ?
C19 C20 1.529(3) . ?
C19 O2 1.193(3) . ?
C20 H20 0.9800 . ?
C20 N3 1.437(3) . ?
C21 C22 1.365(4) . ?
C21 C26 1.378(4) . ?
C21 S1 1.759(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.358(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(5) . ?
C26 H26 0.9300 . ?
N3 S1 1.616(2) . ?
N3 H3a 0.77(2) . ?
O3 S1 1.427(2) . ?
O4 S1 1.433(2) . ?

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
C6 C1 C2 117.8(2) . . ?
C9 C1 C2 134.8(2) . . ?
C9 C1 C6 107.3(2) . . ?
H2 C2 C1 120.36(14) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.36(17) . . ?
H3 C3 C2 119.28(17) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.28(18) . . ?
H4 C4 C3 119.47(18) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.47(17) . . ?
H5 C5 C4 120.96(17) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 H5 120.96(17) . . ?
C5 C6 C1 122.4(3) . . ?
N1 C6 C1 107.5(2) . . ?
N1 C6 C5 130.1(2) . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
N1 C7 H7a 109.5 . . ?
N1 C7 H7b 109.5 . . ?
N1 C7 H7c 109.5 . . ?
C9 C8 H8 124.62(15) . . ?
N1 C8 H8 124.62(15) . . ?
N1 C8 C9 110.8(2) . . ?
C8 C9 C1 106.1(2) . . ?
C10 C9 C1 126.6(2) . . ?
C10 C9 C8 126.4(2) . . ?
C11 C10 C9 115.8(2) . . ?
C20 C10 C9 115.0(2) . . ?
C20 C10 C11 113.11(18) . . ?
N2 C10 C9 110.08(18) . . ?
N2 C10 C11 100.95(19) . . ?
N2 C10 C20 99.45(18) . . ?
C12 C11 C10 129.7(2) . . ?
C16 C11 C10 109.6(2) . . ?
C16 C11 C12 120.7(2) . . ?
H12 C12 C11 121.22(15) . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 H12 121.22(17) . . ?
H13 C13 C12 119.06(17) . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 H13 119.06(15) . . ?
H14 C14 C13 119.43(15) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.43(17) . . ?
H15 C15 C14 121.45(17) . . ?
C16 C15 C14 117.1(3) . . ?
C16 C15 H15 121.45(15) . . ?
C15 C16 C11 121.6(2) . . ?
C17 C16 C11 109.3(2) . . ?
C17 C16 C15 129.0(2) . . ?
N2 C17 C16 106.0(2) . . ?
O1 C17 C16 128.6(2) . . ?
O1 C17 N2 125.5(2) . . ?
H18b C18 H18a 109.1 . . ?
C19 C18 H18a 111.13(14) . . ?
C19 C18 H18b 111.13(13) . . ?
N2 C18 H18a 111.13(12) . . ?
N2 C18 H18b 111.13(12) . . ?
N2 C18 C19 103.19(19) . . ?
C20 C19 C18 108.3(2) . . ?
O2 C19 C18 126.9(2) . . ?
O2 C19 C20 124.8(2) . . ?
C19 C20 C10 103.02(19) . . ?
H20 C20 C10 106.77(12) . . ?
H20 C20 C19 106.77(13) . . ?
N3 C20 C10 117.1(2) . . ?
N3 C20 C19 115.8(2) . . ?
N3 C20 H20 106.77(13) . . ?
C26 C21 C22 120.2(3) . . ?
S1 C21 C22 120.0(2) . . ?
S1 C21 C26 119.8(2) . . ?
H22 C22 C21 120.2(2) . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2(2) . . ?
H23 C23 C22 119.8(2) . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8(3) . . ?
H24 C24 C23 120.1(3) . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1(3) . . ?
H25 C25 C24 119.6(3) . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6(2) . . ?
C25 C26 C21 119.5(3) . . ?
H26 C26 C21 120.3(2) . . ?
H26 C26 C25 120.3(2) . . ?
C7 N1 C6 126.1(2) . . ?
C8 N1 C6 108.3(2) . . ?
C8 N1 C7 125.6(2) . . ?
C17 N2 C10 113.20(17) . . ?
C18 N2 C10 111.13(18) . . ?
C18 N2 C17 124.0(2) . . ?
S1 N3 C20 121.97(19) . . ?
H3a N3 C20 117(2) . . ?
H3a N3 S1 113(2) . . ?
N3 S1 C21 107.96(12) . . ?
O3 S1 C21 108.23(14) . . ?
O3 S1 N3 107.56(14) . . ?
O4 S1 C21 106.85(14) . . ?
O4 S1 N3 105.37(14) . . ?
O4 S1 O3 120.33(15) . . ?

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
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C6 C5 C4 1.2(3) . . . . ?
C1 C6 N1 C7 179.9(2) . . . . ?
C1 C6 N1 C8 -0.6(2) . . . . ?
C1 C9 C8 N1 -1.1(2) . . . . ?
C1 C9 C10 C11 39.5(3) . . . . ?
C1 C9 C10 C20 174.5(2) . . . . ?
C1 C9 C10 N2 -74.2(2) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 N1 -176.6(2) . . . . ?
C5 C6 N1 C7 -2.0(3) . . . . ?
C5 C6 N1 C8 177.5(3) . . . . ?
C6 N1 C8 C9 1.1(2) . . . . ?
C7 N1 C8 C9 -179.4(3) . . . . ?
C8 C9 C10 C11 -152.8(2) . . . . ?
C8 C9 C10 C20 -17.8(3) . . . . ?
C8 C9 C10 N2 93.5(2) . . . . ?
C9 C10 C11 C12 56.1(3) . . . . ?
C9 C10 C11 C16 -125.9(2) . . . . ?
C9 C10 C20 C19 83.0(2) . . . . ?
C9 C10 C20 N3 -45.3(2) . . . . ?
C9 C10 N2 C17 132.9(2) . . . . ?
C9 C10 N2 C18 -82.2(2) . . . . ?
C10 C11 C12 C13 176.1(3) . . . . ?
C10 C11 C16 C15 -176.4(2) . . . . ?
C10 C11 C16 C17 2.3(2) . . . . ?
C10 C20 C19 C18 21.1(2) . . . . ?
C10 C20 C19 O2 -157.61(19) . . . . ?
C10 C20 N3 S1 -112.62(18) . . . . ?
C10 N2 C17 C16 -9.0(2) . . . . ?
C10 N2 C17 O1 170.84(19) . . . . ?
C10 N2 C18 C19 -26.30(18) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C11 C16 C15 C14 -0.6(3) . . . . ?
C11 C16 C17 N2 4.0(2) . . . . ?
C11 C16 C17 O1 -175.87(19) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 -179.0(2) . . . . ?
C15 C16 C17 N2 -177.4(3) . . . . ?
C15 C16 C17 O1 2.8(3) . . . . ?
C16 C17 N2 C18 -148.67(17) . . . . ?
C17 N2 C18 C19 114.1(2) . . . . ?
C18 C19 C20 N3 150.18(19) . . . . ?
C19 C20 N3 S1 125.56(17) . . . . ?
C20 N3 S1 C21 -74.8(2) . . . . ?
C20 N3 S1 O3 41.8(2) . . . . ?
C20 N3 S1 O4 171.3(2) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C21 C26 C25 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.021 0.250 -0.359 272.7 5.9 ?
2 -0.021 0.750 -0.276 272.7 5.9 ?
3 0.500 0.000 0.500 21.7 0.0 ?
4 0.500 0.500 0.000 21.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3N12
_audit_block_doi                 10.5517/ccdc.csd.cc2l7w1s
_database_code_depnum_ccdc_archive 'CCDC 2390845'
loop_
_audit_author_name
_audit_author_address
'Sudam Dawande' 'Indian Institute of Technology Madras'
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cl N3 O4 S'
_chemical_formula_sum            'C26 H20 Cl N3 O4 S'
_chemical_formula_weight         505.96

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8644(17)
_cell_length_b                   26.090(4)
_cell_length_c                   7.1684(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.191(3)
_cell_angle_gamma                90
_cell_volume                     2404.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    7531
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      25.01
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.285
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'omega and phi scans'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30492
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.245
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4237
_reflns_number_gt                2898
_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       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'

_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)+(0.0591P)²+2.2909P] 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         4237
_refine_ls_number_parameters     319
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.1763
_refine_ls_wR_factor_gt          0.1594
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_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 0.3330(4) 0.64829(19) 0.7668(8) 0.0533(14) Uani 1 1 d . . . . .
H1 H 0.365669 0.617410 0.796649 0.064 Uiso 1 1 calc R U . . .
C2 C 0.2265(4) 0.6508(2) 0.7419(9) 0.0678(17) Uani 1 1 d . . . . .
H2 H 0.186833 0.621162 0.751788 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1784(4) 0.6969(2) 0.7022(8) 0.0535(14) Uani 1 1 d . . . . .
C4 C 0.2362(4) 0.7408(2) 0.6879(8) 0.0555(15) Uani 1 1 d . . . . .
H4 H 0.203162 0.771964 0.664051 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3423(4) 0.73899(19) 0.7085(7) 0.0459(13) Uani 1 1 d . . . . .
H5 H 0.381535 0.768678 0.696850 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3906(3) 0.69275(17) 0.7467(6) 0.0332(10) Uani 1 1 d . . . . .
C7 C 0.5692(3) 0.62064(14) 0.5075(6) 0.0273(10) Uani 1 1 d . . . . .
H7 H 0.534711 0.601001 0.603981 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5051(3) 0.61223(15) 0.3265(6) 0.0287(10) Uani 1 1 d . . . . .
C9 C 0.5489(3) 0.56538(16) 0.2294(6) 0.0360(11) Uani 1 1 d . . . . .
H9A H 0.496865 0.538622 0.214632 0.043 Uiso 1 1 calc R U . . .
H9B H 0.574236 0.574238 0.107851 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6744(3) 0.59293(14) 0.4753(6) 0.0268(9) Uani 1 1 d . . . . .
C11 C 0.7174(3) 0.56463(16) 0.6453(6) 0.0307(10) Uani 1 1 d . . . . .
C12 C 0.7722(4) 0.58302(18) 0.8007(7) 0.0441(12) Uani 1 1 d . . . . .
H12 H 0.788970 0.617583 0.812178 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8014(4) 0.5482(2) 0.9389(7) 0.0567(15) Uani 1 1 d . . . . .
H13 H 0.838184 0.559660 1.045082 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7771(4) 0.4967(2) 0.9224(8) 0.0588(15) Uani 1 1 d . . . . .
H14 H 0.797449 0.474262 1.017657 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7234(4) 0.47845(18) 0.7677(7) 0.0466(13) Uani 1 1 d . . . . .
H15 H 0.707068 0.443844 0.756570 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6942(3) 0.51289(16) 0.6283(6) 0.0337(11) Uani 1 1 d . . . . .
C17 C 0.6338(3) 0.50384(16) 0.4505(6) 0.0331(11) Uani 1 1 d . . . . .
C18 C 0.7510(3) 0.62512(15) 0.3727(6) 0.0269(10) Uani 1 1 d . . . . .
C19 C 0.7277(3) 0.66491(15) 0.2562(6) 0.0295(10) Uani 1 1 d . . . . .
H19 H 0.661362 0.678603 0.236882 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8971(3) 0.65221(17) 0.2318(6) 0.0368(11) Uani 1 1 d . . . . .
C21 C 0.8613(3) 0.61573(16) 0.3589(6) 0.0339(11) Uani 1 1 d . . . . .
C22 C 0.9320(4) 0.57915(19) 0.4317(8) 0.0499(13) Uani 1 1 d . . . . .
H22 H 0.910860 0.554233 0.514903 0.060 Uiso 1 1 calc R U . . .
C23 C 1.0330(4) 0.5810(2) 0.3772(9) 0.0701(18) Uani 1 1 d . . . . .
H23 H 1.080323 0.557123 0.425533 0.084 Uiso 1 1 calc R U . . .
C24 C 1.0669(4) 0.6176(2) 0.2516(10) 0.0735(19) Uani 1 1 d . . . . .
H24 H 1.135926 0.617456 0.217359 0.088 Uiso 1 1 calc R U . . .
C25 C 1.0001(4) 0.6540(2) 0.1778(8) 0.0557(15) Uani 1 1 d . . . . .
H25 H 1.022457 0.678714 0.095035 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8158(4) 0.72302(18) 0.0360(7) 0.0455(13) Uani 1 1 d . . . . .
H26A H 0.885842 0.727798 -0.002525 0.068 Uiso 1 1 calc R U . . .
H26B H 0.771836 0.714318 -0.070529 0.068 Uiso 1 1 calc R U . . .
H26C H 0.791408 0.754136 0.090792 0.068 Uiso 1 1 calc R U . . .
N2 N 0.6338(3) 0.54953(12) 0.3569(5) 0.0291(8) Uani 1 1 d . . . . .
N3 N 0.8135(3) 0.68209(13) 0.1717(5) 0.0350(9) Uani 1 1 d . . . . .
O1 O 0.5638(2) 0.74144(12) 0.8012(5) 0.0470(9) Uani 1 1 d . . . . .
O2 O 0.5554(3) 0.65039(12) 0.8998(4) 0.0461(9) Uani 1 1 d . . . . .
O3 O 0.4334(3) 0.63834(12) 0.2712(5) 0.0454(9) Uani 1 1 d . . . . .
O4 O 0.5921(3) 0.46434(11) 0.3954(5) 0.0464(9) Uani 1 1 d . . . . .
S1 S 0.52770(8) 0.68982(4) 0.77023(15) 0.0309(3) Uani 1 1 d . . . . .
Cl1 Cl 0.04391(11) 0.69922(8) 0.6745(3) 0.0880(6) Uani 1 1 d . . . . .
N1 N 0.5732(3) 0.67328(13) 0.5723(5) 0.0314(9) Uani 1 1 d D . . . .
H1N H 0.564(3) 0.6956(13) 0.488(5) 0.038 Uiso 1 1 d D 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
C1 C2 1.376(7) . ?
C1 C6 1.387(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(8) . ?
C3 Cl1 1.735(5) . ?
C4 C5 1.368(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9300 . ?
C6 S1 1.767(4) . ?
C7 N1 1.450(5) . ?
C7 C8 1.527(6) . ?
C7 C10 1.559(6) . ?
C7 H7 0.9800 . ?
C8 O3 1.202(5) . ?
C8 C9 1.525(6) . ?
C9 N2 1.457(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.497(5) . ?
C10 C18 1.507(6) . ?
C10 C11 1.511(6) . ?
C11 C12 1.382(6) . ?
C11 C16 1.387(6) . ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.487(6) . ?
C17 O4 1.221(5) . ?
C17 N2 1.368(5) . ?
C18 C19 1.359(6) . ?
C18 C21 1.448(6) . ?
C19 N3 1.356(5) . ?
C19 H19 0.9300 . ?
C20 N3 1.385(5) . ?
C20 C25 1.394(6) . ?
C20 C21 1.407(6) . ?
C21 C22 1.405(6) . ?
C22 C23 1.371(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 N3 1.446(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O1 S1 1.439(3) . ?
O2 S1 1.422(3) . ?
S1 N1 1.614(4) . ?
N1 H1N 0.842(19) . ?

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
C2 C1 C6 118.7(5) . . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 Cl1 120.2(4) . . ?
C2 C3 Cl1 119.4(5) . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 S1 119.8(4) . . ?
C1 C6 S1 119.3(4) . . ?
N1 C7 C8 114.8(3) . . ?
N1 C7 C10 117.8(3) . . ?
C8 C7 C10 104.5(3) . . ?
N1 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
C10 C7 H7 106.3 . . ?
O3 C8 C9 126.6(4) . . ?
O3 C8 C7 125.5(4) . . ?
C9 C8 C7 107.8(3) . . ?
N2 C9 C8 102.8(3) . . ?
N2 C9 H9A 111.2 . . ?
C8 C9 H9A 111.2 . . ?
N2 C9 H9B 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
N2 C10 C18 111.4(3) . . ?
N2 C10 C11 101.3(3) . . ?
C18 C10 C11 116.1(3) . . ?
N2 C10 C7 98.5(3) . . ?
C18 C10 C7 113.7(3) . . ?
C11 C10 C7 113.6(3) . . ?
C12 C11 C16 120.6(4) . . ?
C12 C11 C10 129.8(4) . . ?
C16 C11 C10 109.5(4) . . ?
C11 C12 C13 117.7(5) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C14 C13 C12 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 118.2(5) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 C17 129.4(4) . . ?
C11 C16 C17 109.5(4) . . ?
O4 C17 N2 125.8(4) . . ?
O4 C17 C16 128.4(4) . . ?
N2 C17 C16 105.8(4) . . ?
C19 C18 C21 106.3(4) . . ?
C19 C18 C10 126.3(4) . . ?
C21 C18 C10 126.9(4) . . ?
N3 C19 C18 111.3(4) . . ?
N3 C19 H19 124.4 . . ?
C18 C19 H19 124.4 . . ?
N3 C20 C25 129.1(4) . . ?
N3 C20 C21 108.2(4) . . ?
C25 C20 C21 122.7(4) . . ?
C22 C21 C20 118.5(4) . . ?
C22 C21 C18 135.4(4) . . ?
C20 C21 C18 106.0(4) . . ?
C23 C22 C21 118.4(5) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 122.2(5) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 121.0(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 117.3(5) . . ?
C24 C25 H25 121.4 . . ?
C20 C25 H25 121.4 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 N2 C9 122.8(4) . . ?
C17 N2 C10 112.8(3) . . ?
C9 N2 C10 112.2(3) . . ?
C19 N3 C20 108.1(3) . . ?
C19 N3 C26 125.7(4) . . ?
C20 N3 C26 126.1(4) . . ?
O2 S1 O1 120.3(2) . . ?
O2 S1 N1 106.89(19) . . ?
O1 S1 N1 105.07(19) . . ?
O2 S1 C6 108.5(2) . . ?
O1 S1 C6 106.8(2) . . ?
N1 S1 C6 108.8(2) . . ?
C7 N1 S1 121.7(3) . . ?
C7 N1 H1N 115(3) . . ?
S1 N1 H1N 113(3) . . ?

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
C6 C1 C2 C3 -1.6(9) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C1 C2 C3 Cl1 -179.1(5) . . . . ?
C2 C3 C4 C5 1.5(9) . . . . ?
Cl1 C3 C4 C5 -179.6(4) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C4 C5 C6 S1 179.1(4) . . . . ?
C2 C1 C6 C5 2.1(8) . . . . ?
C2 C1 C6 S1 -177.8(4) . . . . ?
N1 C7 C8 O3 -27.0(6) . . . . ?
C10 C7 C8 O3 -157.6(4) . . . . ?
N1 C7 C8 C9 152.7(3) . . . . ?
C10 C7 C8 C9 22.1(4) . . . . ?
O3 C8 C9 N2 179.8(4) . . . . ?
C7 C8 C9 N2 0.1(4) . . . . ?
N1 C7 C10 N2 -162.8(3) . . . . ?
C8 C7 C10 N2 -34.0(4) . . . . ?
N1 C7 C10 C18 -44.9(5) . . . . ?
C8 C7 C10 C18 83.9(4) . . . . ?
N1 C7 C10 C11 90.7(4) . . . . ?
C8 C7 C10 C11 -140.4(3) . . . . ?
N2 C10 C11 C12 175.0(4) . . . . ?
C18 C10 C11 C12 54.1(6) . . . . ?
C7 C10 C11 C12 -80.4(6) . . . . ?
N2 C10 C11 C16 -4.9(4) . . . . ?
C18 C10 C11 C16 -125.8(4) . . . . ?
C7 C10 C11 C16 99.7(4) . . . . ?
C16 C11 C12 C13 -1.0(7) . . . . ?
C10 C11 C12 C13 179.1(4) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C14 C15 C16 C11 -0.8(7) . . . . ?
C14 C15 C16 C17 -178.2(5) . . . . ?
C12 C11 C16 C15 1.3(7) . . . . ?
C10 C11 C16 C15 -178.8(4) . . . . ?
C12 C11 C16 C17 179.2(4) . . . . ?
C10 C11 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 O4 4.6(8) . . . . ?
C11 C16 C17 O4 -173.0(4) . . . . ?
C15 C16 C17 N2 -175.3(4) . . . . ?
C11 C16 C17 N2 7.1(5) . . . . ?
N2 C10 C18 C19 86.1(5) . . . . ?
C11 C10 C18 C19 -158.6(4) . . . . ?
C7 C10 C18 C19 -24.2(6) . . . . ?
N2 C10 C18 C21 -85.1(5) . . . . ?
C11 C10 C18 C21 30.2(6) . . . . ?
C7 C10 C18 C21 164.7(4) . . . . ?
C21 C18 C19 N3 -0.9(5) . . . . ?
C10 C18 C19 N3 -173.5(4) . . . . ?
N3 C20 C21 C22 176.7(4) . . . . ?
C25 C20 C21 C22 -1.0(7) . . . . ?
N3 C20 C21 C18 0.0(5) . . . . ?
C25 C20 C21 C18 -177.8(5) . . . . ?
C19 C18 C21 C22 -175.4(5) . . . . ?
C10 C18 C21 C22 -2.8(8) . . . . ?
C19 C18 C21 C20 0.5(5) . . . . ?
C10 C18 C21 C20 173.1(4) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C18 C21 C22 C23 176.3(5) . . . . ?
C21 C22 C23 C24 -0.5(10) . . . . ?
C22 C23 C24 C25 0.5(11) . . . . ?
C23 C24 C25 C20 -0.7(10) . . . . ?
N3 C20 C25 C24 -176.2(5) . . . . ?
C21 C20 C25 C24 1.0(8) . . . . ?
O4 C17 N2 C9 30.1(6) . . . . ?
C16 C17 N2 C9 -150.0(4) . . . . ?
O4 C17 N2 C10 169.4(4) . . . . ?
C16 C17 N2 C10 -10.6(4) . . . . ?
C8 C9 N2 C17 115.1(4) . . . . ?
C8 C9 N2 C10 -24.4(4) . . . . ?
C18 C10 N2 C17 133.9(4) . . . . ?
C11 C10 N2 C17 9.8(4) . . . . ?
C7 C10 N2 C17 -106.4(4) . . . . ?
C18 C10 N2 C9 -82.4(4) . . . . ?
C11 C10 N2 C9 153.5(3) . . . . ?
C7 C10 N2 C9 37.3(4) . . . . ?
C18 C19 N3 C20 0.9(5) . . . . ?
C18 C19 N3 C26 178.3(4) . . . . ?
C25 C20 N3 C19 177.0(5) . . . . ?
C21 C20 N3 C19 -0.5(5) . . . . ?
C25 C20 N3 C26 -0.4(8) . . . . ?
C21 C20 N3 C26 -177.9(4) . . . . ?
C5 C6 S1 O2 148.8(4) . . . . ?
C1 C6 S1 O2 -31.2(4) . . . . ?
C5 C6 S1 O1 17.7(4) . . . . ?
C1 C6 S1 O1 -162.4(4) . . . . ?
C5 C6 S1 N1 -95.3(4) . . . . ?
C1 C6 S1 N1 84.7(4) . . . . ?
C8 C7 N1 S1 118.1(4) . . . . ?
C10 C7 N1 S1 -118.2(4) . . . . ?
O2 S1 N1 C7 40.0(4) . . . . ?
O1 S1 N1 C7 168.9(3) . . . . ?
C6 S1 N1 C7 -77.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O4 0.93 2.61 3.317(6) 133.5 3_666 yes
C5 H5 O3 0.93 2.57 3.432(6) 155.0 4_576 yes
C7 H7 O4 0.98 2.36 3.133(5) 135.3 3_666 yes
C9 H9B O2 0.97 2.49 3.244(5) 134.4 1_554 yes
C19 H19 O1 0.93 2.49 3.251(5) 139.5 4_575 yes
C26 H26A Cl1 0.96 3.03 3.672(5) 125.7 4_675 yes
N1 H1N O1 0.842(19) 2.12(2) 2.954(4) 170(4) 4_575 yes

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.064

