# 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_w
_database_code_depnum_ccdc_archive 'CCDC 2427527'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_audit_creation_date             2025-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H12 Cl N O2 S'
_chemical_formula_sum            'C14 H12 Cl N O2 S'
_chemical_formula_weight         293.76
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x+1/2, -y, z'
4 '-x+1/2, y, z+1/2'

_cell_length_a                   26.6824(9)
_cell_length_b                   7.1838(3)
_cell_length_c                   13.9128(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2666.82(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.93
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1011 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.8972.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.015
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25468
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Photon III detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.9
_diffrn_source_power             0.045
_diffrn_source_type              'micro-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                5575
_reflns_number_total             6628
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0468P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.73(6)
 0.27(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8'(H8'), C3(H3), C3'(H3'), C9'(H9'), C5'(H5'), C11'(H11'),
 C12'(H12'), C11(H11), C8(H8), C9(H9), C12(H12)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C6'(H6'A,H6'B,H6'C), C012(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1' S 0.49117(3) 0.06685(10) 0.27492(5) 0.02054(15) Uani 1 1 d . . .
S1 S 0.52456(3) 0.45670(11) 0.64119(5) 0.02245(16) Uani 1 1 d . . .
Cl1 Cl 0.72681(3) 0.48555(11) 1.29003(6) 0.02888(18) Uani 1 1 d . . .
Cl1' Cl 0.75224(3) -0.02863(11) -0.29027(6) 0.03263(19) Uani 1 1 d . . .
O2 O 0.63920(7) 0.7158(3) 0.62978(14) 0.0231(4) Uani 1 1 d . . .
O2' O 0.61425(8) 0.2317(3) 0.32936(14) 0.0244(5) Uani 1 1 d . . .
O1 O 0.65685(8) 0.4109(3) 0.61713(15) 0.0237(5) Uani 1 1 d . . .
O1' O 0.61120(9) -0.0773(3) 0.35345(15) 0.0276(5) Uani 1 1 d . . .
N1' N 0.51955(9) 0.0362(3) 0.09059(17) 0.0145(5) Uani 1 1 d . . .
N1 N 0.53266(9) 0.4666(3) 0.83398(18) 0.0164(5) Uani 1 1 d . . .
C7' C 0.63999(10) 0.0058(4) -0.0478(2) 0.0144(5) Uani 1 1 d . . .
C4' C 0.60380(11) 0.0223(4) 0.0322(2) 0.0149(5) Uani 1 1 d . . .
C2' C 0.58604(11) 0.0500(4) 0.2017(2) 0.0160(5) Uani 1 1 d . . .
C5 C 0.55816(10) 0.4775(4) 0.9192(2) 0.0158(5) Uani 1 1 d . . .
H5 H 0.5401 0.4635 0.9776 0.019 Uiso 1 1 calc R . .
C8' C 0.68802(11) -0.0678(4) -0.0330(2) 0.0182(6) Uani 1 1 d . . .
H8' H 0.6971 -0.1114 0.0291 0.022 Uiso 1 1 calc R . .
C2 C 0.60823(10) 0.5206(4) 0.7498(2) 0.0154(5) Uani 1 1 d . . .
C7 C 0.63704(11) 0.5047(4) 1.0148(2) 0.0158(5) Uani 1 1 d . . .
C3 C 0.63351(10) 0.5355(4) 0.8347(2) 0.0162(5) Uani 1 1 d . . .
H3 H 0.6682 0.5646 0.8343 0.019 Uiso 1 1 calc R . .
C3' C 0.62005(10) 0.0407(4) 0.1285(2) 0.0159(5) Uani 1 1 d . . .
H3' H 0.6549 0.0467 0.1424 0.019 Uiso 1 1 calc R . .
C1' C 0.53347(11) 0.0494(4) 0.18594(19) 0.0153(6) Uani 1 1 d . . .
C9' C 0.72235(11) -0.0781(4) -0.1067(2) 0.0223(6) Uani 1 1 d . . .
H9' H 0.7548 -0.1278 -0.0954 0.027 Uiso 1 1 calc R . .
C13 C 0.63679(10) 0.5383(4) 0.6576(2) 0.0184(6) Uani 1 1 d . . .
C4 C 0.60876(11) 0.5081(4) 0.9230(2) 0.0168(6) Uani 1 1 d . . .
C5' C 0.55296(11) 0.0207(4) 0.0178(2) 0.0164(6) Uani 1 1 d . . .
H5' H 0.5407 0.0081 -0.0459 0.020 Uiso 1 1 calc R . .
C11' C 0.66185(11) 0.0564(4) -0.2156(2) 0.0192(6) Uani 1 1 d . . .
H11' H 0.6531 0.0976 -0.2783 0.023 Uiso 1 1 calc R . .
C12' C 0.62764(11) 0.0670(4) -0.1406(2) 0.0170(6) Uani 1 1 d . . .
H12' H 0.5952 0.1166 -0.1524 0.020 Uiso 1 1 calc R . .
C11 C 0.64413(11) 0.5660(4) 1.1854(2) 0.0196(6) Uani 1 1 d . . .
H11 H 0.6302 0.6120 1.2435 0.024 Uiso 1 1 calc R . .
C8 C 0.68586(11) 0.4333(4) 1.0160(2) 0.0193(6) Uani 1 1 d . . .
H8 H 0.7001 0.3881 0.9580 0.023 Uiso 1 1 calc R . .
C9 C 0.71371(11) 0.4271(4) 1.0996(2) 0.0200(6) Uani 1 1 d . . .
H9 H 0.7468 0.3779 1.0997 0.024 Uiso 1 1 calc R . .
C00U C 0.60473(11) 0.0579(4) 0.3041(2) 0.0182(6) Uani 1 1 d . . .
C12 C 0.61652(11) 0.5694(4) 1.1008(2) 0.0178(6) Uani 1 1 d . . .
H12 H 0.5832 0.6164 1.1015 0.021 Uiso 1 1 calc R . .
C10' C 0.70910(11) -0.0156(4) -0.1970(2) 0.0198(6) Uani 1 1 d . . .
C10 C 0.69212(12) 0.4948(4) 1.1837(2) 0.0206(6) Uani 1 1 d . . .
C14 C 0.66710(13) 0.7514(5) 0.5426(2) 0.0312(8) Uani 1 1 d . . .
H14A H 0.6486 0.7017 0.4875 0.047 Uiso 1 1 calc R . .
H14B H 0.6999 0.6907 0.5467 0.047 Uiso 1 1 calc R . .
H14C H 0.6717 0.8859 0.5347 0.047 Uiso 1 1 calc R . .
C6 C 0.47823(10) 0.4348(4) 0.8377(2) 0.0216(6) Uani 1 1 d . . .
H6A H 0.4704 0.3141 0.8086 0.032 Uiso 1 1 calc R . .
H6B H 0.4610 0.5337 0.8022 0.032 Uiso 1 1 calc R . .
H6C H 0.4671 0.4354 0.9048 0.032 Uiso 1 1 calc R . .
C1 C 0.55556(11) 0.4831(4) 0.7461(2) 0.0165(6) Uani 1 1 d . . .
C6' C 0.46546(11) 0.0372(4) 0.0672(2) 0.0197(6) Uani 1 1 d . . .
H6'A H 0.4492 -0.0704 0.0973 0.030 Uiso 1 1 calc R . .
H6'B H 0.4611 0.0308 -0.0026 0.030 Uiso 1 1 calc R . .
H6'C H 0.4502 0.1520 0.0916 0.030 Uiso 1 1 calc R . .
C012 C 0.63267(13) 0.2581(5) 0.4270(2) 0.0356(8) Uani 1 1 d . . .
H01A H 0.6400 0.3902 0.4376 0.053 Uiso 1 1 calc R . .
H01B H 0.6633 0.1850 0.4362 0.053 Uiso 1 1 calc R . .
H01C H 0.6071 0.2168 0.4729 0.053 Uiso 1 1 calc R . .


_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' C1' 1.680(3) . ?
S1 C1 1.688(3) . ?
Cl1 C10 1.746(3) . ?
Cl1' C10' 1.738(3) . ?
O2 C13 1.334(3) . ?
O2 C14 1.445(3) . ?
O2' C00U 1.321(3) . ?
O2' C012 1.457(3) . ?
O1 C13 1.200(3) . ?
O1' C00U 1.202(3) . ?
N1' C1' 1.381(3) . ?
N1' C5' 1.353(4) . ?
N1' C6' 1.480(4) . ?
N1 C5 1.369(4) . ?
N1 C6 1.471(3) . ?
N1 C1 1.372(4) . ?
C7' C4' 1.478(4) . ?
C7' C8' 1.401(4) . ?
C7' C12' 1.404(4) . ?
C4' C3' 1.414(4) . ?
C4' C5' 1.371(4) . ?
C2' C3' 1.365(4) . ?
C2' C1' 1.420(4) . ?
C2' C00U 1.511(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.369(4) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.376(4) . ?
C2 C3 1.365(4) . ?
C2 C13 1.497(4) . ?
C2 C1 1.432(4) . ?
C7 C4 1.484(4) . ?
C7 C8 1.400(4) . ?
C7 C12 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(4) . ?
C3' H3' 0.9500 . ?
C9' H9' 0.9500 . ?
C9' C10' 1.380(4) . ?
C5' H5' 0.9500 . ?
C11' H11' 0.9500 . ?
C11' C12' 1.388(4) . ?
C11' C10' 1.387(4) . ?
C12' H12' 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.388(4) . ?
C11 C10 1.379(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?

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
C13 O2 C14 115.9(2) . . ?
C00U O2' C012 115.8(2) . . ?
C1' N1' C6' 118.2(2) . . ?
C5' N1' C1' 123.2(2) . . ?
C5' N1' C6' 118.6(2) . . ?
C5 N1 C6 118.0(2) . . ?
C5 N1 C1 123.0(2) . . ?
C1 N1 C6 119.0(2) . . ?
C8' C7' C4' 121.1(2) . . ?
C8' C7' C12' 117.9(3) . . ?
C12' C7' C4' 121.0(2) . . ?
C3' C4' C7' 121.4(2) . . ?
C5' C4' C7' 122.4(3) . . ?
C5' C4' C3' 116.3(3) . . ?
C3' C2' C1' 122.8(3) . . ?
C3' C2' C00U 119.0(3) . . ?
C1' C2' C00U 118.2(2) . . ?
N1 C5 H5 118.9 . . ?
N1 C5 C4 122.3(3) . . ?
C4 C5 H5 118.9 . . ?
C7' C8' H8' 119.3 . . ?
C9' C8' C7' 121.3(3) . . ?
C9' C8' H8' 119.3 . . ?
C3 C2 C13 118.9(2) . . ?
C3 C2 C1 122.1(2) . . ?
C1 C2 C13 119.0(2) . . ?
C8 C7 C4 119.3(2) . . ?
C12 C7 C4 122.2(3) . . ?
C12 C7 C8 118.5(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C4' C3' H3' 119.8 . . ?
C2' C3' C4' 120.5(3) . . ?
C2' C3' H3' 119.8 . . ?
N1' C1' S1' 122.2(2) . . ?
N1' C1' C2' 114.5(2) . . ?
C2' C1' S1' 123.3(2) . . ?
C8' C9' H9' 120.3 . . ?
C8' C9' C10' 119.3(3) . . ?
C10' C9' H9' 120.3 . . ?
O2 C13 C2 110.7(2) . . ?
O1 C13 O2 124.9(3) . . ?
O1 C13 C2 124.3(3) . . ?
C5 C4 C7 122.2(2) . . ?
C5 C4 C3 116.8(3) . . ?
C3 C4 C7 121.0(2) . . ?
N1' C5' C4' 122.8(3) . . ?
N1' C5' H5' 118.6 . . ?
C4' C5' H5' 118.6 . . ?
C12' C11' H11' 120.7 . . ?
C10' C11' H11' 120.7 . . ?
C10' C11' C12' 118.5(3) . . ?
C7' C12' H12' 119.3 . . ?
C11' C12' C7' 121.3(3) . . ?
C11' C12' H12' 119.3 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.3(3) . . ?
C10 C9 H9 120.9 . . ?
O2' C00U C2' 110.5(2) . . ?
O1' C00U O2' 125.8(3) . . ?
O1' C00U C2' 123.7(3) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C9' C10' Cl1' 119.5(2) . . ?
C9' C10' C11' 121.6(3) . . ?
C11' C10' Cl1' 118.9(2) . . ?
C11 C10 Cl1 119.5(2) . . ?
C11 C10 C9 121.9(3) . . ?
C9 C10 Cl1 118.6(2) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C1 S1 122.9(2) . . ?
N1 C1 C2 114.9(2) . . ?
C2 C1 S1 122.2(2) . . ?
N1' C6' H6'A 109.5 . . ?
N1' C6' H6'B 109.5 . . ?
N1' C6' H6'C 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
O2' C012 H01A 109.5 . . ?
O2' C012 H01B 109.5 . . ?
O2' C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 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
N1 C5 C4 C7 -174.9(3) . . . . ?
N1 C5 C4 C3 2.4(4) . . . . ?
C7' C4' C3' C2' -178.0(3) . . . . ?
C7' C4' C5' N1' -179.8(3) . . . . ?
C7' C8' C9' C10' -0.3(4) . . . . ?
C4' C7' C8' C9' -178.0(3) . . . . ?
C4' C7' C12' C11' 178.3(3) . . . . ?
C5 N1 C1 S1 176.2(2) . . . . ?
C5 N1 C1 C2 -2.5(4) . . . . ?
C8' C7' C4' C3' 26.6(4) . . . . ?
C8' C7' C4' C5' -153.3(3) . . . . ?
C8' C7' C12' C11' -0.4(4) . . . . ?
C8' C9' C10' Cl1' -179.9(2) . . . . ?
C8' C9' C10' C11' -0.4(5) . . . . ?
C2 C3 C4 C5 -3.8(4) . . . . ?
C2 C3 C4 C7 173.6(3) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C3 C2 C13 O2 -88.7(3) . . . . ?
C3 C2 C13 O1 87.8(4) . . . . ?
C3 C2 C1 S1 -177.7(2) . . . . ?
C3 C2 C1 N1 1.0(4) . . . . ?
C3' C4' C5' N1' 0.2(4) . . . . ?
C3' C2' C1' S1' -178.2(2) . . . . ?
C3' C2' C1' N1' 0.8(4) . . . . ?
C3' C2' C00U O2' 86.3(3) . . . . ?
C3' C2' C00U O1' -91.7(4) . . . . ?
C1' N1' C5' C4' -2.0(4) . . . . ?
C1' C2' C3' C4' -2.6(4) . . . . ?
C1' C2' C00U O2' -94.8(3) . . . . ?
C1' C2' C00U O1' 87.3(4) . . . . ?
C13 C2 C3 C4 -176.0(3) . . . . ?
C13 C2 C1 S1 0.4(4) . . . . ?
C13 C2 C1 N1 179.1(2) . . . . ?
C4 C7 C8 C9 180.0(3) . . . . ?
C4 C7 C12 C11 -179.4(3) . . . . ?
C5' N1' C1' S1' -179.5(2) . . . . ?
C5' N1' C1' C2' 1.4(4) . . . . ?
C5' C4' C3' C2' 2.0(4) . . . . ?
C12' C7' C4' C3' -152.0(3) . . . . ?
C12' C7' C4' C5' 28.0(4) . . . . ?
C12' C7' C8' C9' 0.7(4) . . . . ?
C12' C11' C10' Cl1' -179.8(2) . . . . ?
C12' C11' C10' C9' 0.8(4) . . . . ?
C8 C7 C4 C5 144.2(3) . . . . ?
C8 C7 C4 C3 -33.0(4) . . . . ?
C8 C7 C12 C11 1.0(4) . . . . ?
C8 C9 C10 Cl1 179.4(2) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C00U C2' C3' C4' 176.3(2) . . . . ?
C00U C2' C1' S1' 2.9(4) . . . . ?
C00U C2' C1' N1' -178.1(2) . . . . ?
C12 C7 C4 C5 -35.4(4) . . . . ?
C12 C7 C4 C3 147.4(3) . . . . ?
C12 C7 C8 C9 -0.4(4) . . . . ?
C12 C11 C10 Cl1 -178.8(2) . . . . ?
C12 C11 C10 C9 0.3(5) . . . . ?
C10' C11' C12' C7' -0.3(4) . . . . ?
C10 C11 C12 C7 -1.0(4) . . . . ?
C14 O2 C13 O1 1.9(4) . . . . ?
C14 O2 C13 C2 178.4(2) . . . . ?
C6 N1 C5 C4 -179.5(3) . . . . ?
C6 N1 C1 S1 -3.5(4) . . . . ?
C6 N1 C1 C2 177.8(2) . . . . ?
C1 N1 C5 C4 0.7(4) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C1 C2 C13 O2 93.2(3) . . . . ?
C1 C2 C13 O1 -90.3(4) . . . . ?
C6' N1' C1' S1' -0.1(4) . . . . ?
C6' N1' C1' C2' -179.2(2) . . . . ?
C6' N1' C5' C4' 178.6(3) . . . . ?
C012 O2' C00U O1' -2.1(4) . . . . ?
C012 O2' C00U C2' -179.9(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.73(6)
2 0.27(6)

