# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
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data_ups_uk_1163_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2253137'
loop_
_audit_author_name
_audit_author_address
'Dattatraya H. Dethe'
; IIT KANPUR
India
;
_audit_update_record             
;
2023-03-31 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 F3 N O3 S'
_chemical_formula_sum            'C18 H16 F3 N O3 S'
_chemical_formula_weight         383.38
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.274(2)
_cell_length_b                   11.716(4)
_cell_length_c                   14.422(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1736.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9399
_cell_measurement_temperature    124.00
_cell_measurement_theta_max      66.764
_cell_measurement_theta_min      4.88
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.531
_exptl_absorpt_coefficient_mu    2.115
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1639 before and 0.0986 after correction. The Ratio of minimum to maximum transmission is 0.5958. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40412
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.530
_diffrn_reflns_theta_max         66.530
_diffrn_reflns_theta_min         4.863
_diffrn_ambient_temperature      124.00
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                2997
_reflns_number_total             3009
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1257 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.109(5)
_refine_ls_extinction_coef       0.024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+0.2961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C3(H3), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C23(H23), C22(H22), C19(H19), C4(H4), C6(H6), C7(H7), C20(H20),
 C5(H5)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S11 S 0.99126(5) 0.51505(5) 0.52367(4) 0.0233(2) Uani 1 1 d . . . . .
O13 O 1.06662(16) 0.51428(16) 0.44069(12) 0.0310(4) Uani 1 1 d . . . . .
O12 O 1.03897(17) 0.56495(16) 0.60732(12) 0.0326(4) Uani 1 1 d . . . . .
F17 F 1.08980(17) 0.31343(15) 0.55706(14) 0.0472(5) Uani 1 1 d . . . . .
F15 F 0.9166(2) 0.34987(16) 0.63397(13) 0.0541(5) Uani 1 1 d . . . . .
F16 F 0.9048(2) 0.30798(14) 0.48871(14) 0.0540(5) Uani 1 1 d . . . . .
O9 O 0.7066(2) 0.66700(16) 0.76045(12) 0.0434(5) Uani 1 1 d . . . . .
N2 N 0.84968(19) 0.56423(17) 0.50238(12) 0.0221(4) Uani 1 1 d . . . . .
C3A C 0.6415(2) 0.52431(19) 0.44896(15) 0.0226(5) Uani 1 1 d . . . . .
C18 C 0.7998(2) 0.6234(2) 0.33867(14) 0.0218(5) Uani 1 1 d . . . . .
C3 C 0.7797(2) 0.53337(19) 0.41384(14) 0.0217(5) Uani 1 1 d . . . . .
H3 H 0.8101 0.4573 0.3911 0.026 Uiso 1 1 calc R U . . .
C21 C 0.8428(2) 0.7885(2) 0.20181(16) 0.0286(6) Uani 1 1 d . . . . .
H21 H 0.8580 0.8449 0.1557 0.034 Uiso 1 1 calc R U . . .
C23 C 0.8888(2) 0.6035(2) 0.26807(17) 0.0265(5) Uani 1 1 d . . . . .
H23 H 0.9349 0.5333 0.2662 0.032 Uiso 1 1 calc R U . . .
C7A C 0.6294(2) 0.56618(19) 0.53883(15) 0.0221(5) Uani 1 1 d . . . . .
C22 C 0.9108(3) 0.6857(2) 0.19987(17) 0.0306(6) Uani 1 1 d . . . . .
H22 H 0.9724 0.6716 0.1521 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7408(2) 0.7439(2) 0.71001(15) 0.0256(5) Uani 1 1 d . . . . .
C19 C 0.7307(2) 0.7265(2) 0.33940(15) 0.0257(5) Uani 1 1 d . . . . .
H19 H 0.6684 0.7406 0.3867 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5342(2) 0.4838(2) 0.40087(16) 0.0275(5) Uani 1 1 d . . . . .
H4 H 0.5429 0.4547 0.3397 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3997(2) 0.5331(2) 0.53327(18) 0.0305(6) Uani 1 1 d . . . . .
H6 H 0.3160 0.5368 0.5611 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5077(2) 0.5737(2) 0.58128(16) 0.0266(5) Uani 1 1 d . . . . .
H7 H 0.4987 0.6058 0.6414 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7525(2) 0.8080(2) 0.27151(16) 0.0277(5) Uani 1 1 d . . . . .
H20 H 0.7053 0.8777 0.2728 0.033 Uiso 1 1 calc R U . . .
C1 C 0.7600(2) 0.5965(2) 0.58009(15) 0.0226(5) Uani 1 1 d . . . . .
H1 H 0.7774 0.5462 0.6347 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7770(2) 0.7217(2) 0.60880(15) 0.0254(5) Uani 1 1 d . . . . .
H8A H 0.8688 0.7443 0.5988 0.031 Uiso 1 1 calc R U . . .
H8B H 0.7220 0.7702 0.5685 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4131(2) 0.4870(2) 0.44459(18) 0.0304(5) Uani 1 1 d . . . . .
H5 H 0.3389 0.4574 0.4136 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7507(3) 0.8652(2) 0.74297(17) 0.0314(6) Uani 1 1 d . . . . .
H10A H 0.6934 0.9137 0.7056 0.047 Uiso 1 1 calc R U . . .
H10B H 0.8408 0.8917 0.7366 0.047 Uiso 1 1 calc R U . . .
H10C H 0.7245 0.8695 0.8082 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9728(2) 0.3620(2) 0.55281(18) 0.0308(6) Uani 1 1 d . . . . .


_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
S11 O13 1.4254(17) . ?
S11 O12 1.4274(18) . ?
S11 N2 1.594(2) . ?
S11 C14 1.851(3) . ?
F17 C14 1.331(3) . ?
F15 C14 1.313(3) . ?
F16 C14 1.321(3) . ?
O9 C9 1.210(3) . ?
N2 C3 1.510(3) . ?
N2 C1 1.499(3) . ?
C3A C3 1.511(3) . ?
C3A C7A 1.391(3) . ?
C3A C4 1.386(3) . ?
C18 C3 1.527(3) . ?
C18 C23 1.388(3) . ?
C18 C19 1.401(3) . ?
C3 H3 1.0000 . ?
C21 H21 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C20 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.396(4) . ?
C7A C7 1.395(3) . ?
C7A C1 1.510(3) . ?
C22 H22 0.9500 . ?
C9 C8 1.528(3) . ?
C9 C10 1.502(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C6 C5 1.395(4) . ?
C7 H7 0.9500 . ?
C20 H20 0.9500 . ?
C1 H1 1.0000 . ?
C1 C8 1.535(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C5 H5 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
O13 S11 O12 121.71(11) . . ?
O13 S11 N2 109.64(10) . . ?
O13 S11 C14 103.89(11) . . ?
O12 S11 N2 109.15(10) . . ?
O12 S11 C14 103.89(12) . . ?
N2 S11 C14 107.48(11) . . ?
C3 N2 S11 120.73(15) . . ?
C1 N2 S11 120.51(15) . . ?
C1 N2 C3 113.58(17) . . ?
C7A C3A C3 111.8(2) . . ?
C4 C3A C3 127.1(2) . . ?
C4 C3A C7A 121.1(2) . . ?
C23 C18 C3 119.6(2) . . ?
C23 C18 C19 119.0(2) . . ?
C19 C18 C3 121.4(2) . . ?
N2 C3 C3A 100.43(16) . . ?
N2 C3 C18 111.74(18) . . ?
N2 C3 H3 110.0 . . ?
C3A C3 C18 114.45(19) . . ?
C3A C3 H3 110.0 . . ?
C18 C3 H3 110.0 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(2) . . ?
C18 C23 H23 119.7 . . ?
C18 C23 C22 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C3A C7A C7 120.7(2) . . ?
C3A C7A C1 111.8(2) . . ?
C7 C7A C1 127.49(19) . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
O9 C9 C8 121.2(2) . . ?
O9 C9 C10 122.3(2) . . ?
C10 C9 C8 116.5(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C3A C4 H4 120.9 . . ?
C3A C4 C5 118.3(2) . . ?
C5 C4 H4 120.9 . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7A C7 H7 120.8 . . ?
C6 C7 C7A 118.3(2) . . ?
C6 C7 H7 120.8 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
N2 C1 C7A 101.07(17) . . ?
N2 C1 H1 109.3 . . ?
N2 C1 C8 111.90(19) . . ?
C7A C1 H1 109.3 . . ?
C7A C1 C8 115.6(2) . . ?
C8 C1 H1 109.3 . . ?
C9 C8 C1 113.11(19) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C1 C8 H8A 109.0 . . ?
C1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F17 C14 S11 109.40(18) . . ?
F15 C14 S11 110.62(18) . . ?
F15 C14 F17 108.1(2) . . ?
F15 C14 F16 109.8(2) . . ?
F16 C14 S11 111.07(17) . . ?
F16 C14 F17 107.8(2) . . ?

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
S11 N2 C3 C3A 142.96(16) . . . . ?
S11 N2 C3 C18 -95.3(2) . . . . ?
S11 N2 C1 C7A -146.37(16) . . . . ?
S11 N2 C1 C8 90.0(2) . . . . ?
O13 S11 N2 C3 39.5(2) . . . . ?
O13 S11 N2 C1 -167.55(17) . . . . ?
O13 S11 C14 F17 54.3(2) . . . . ?
O13 S11 C14 F15 173.24(17) . . . . ?
O13 S11 C14 F16 -64.5(2) . . . . ?
O12 S11 N2 C3 175.11(16) . . . . ?
O12 S11 N2 C1 -31.9(2) . . . . ?
O12 S11 C14 F17 -73.9(2) . . . . ?
O12 S11 C14 F15 45.0(2) . . . . ?
O12 S11 C14 F16 167.23(19) . . . . ?
O9 C9 C8 C1 2.1(3) . . . . ?
N2 S11 C14 F17 170.48(17) . . . . ?
N2 S11 C14 F15 -70.60(19) . . . . ?
N2 S11 C14 F16 51.6(2) . . . . ?
N2 C1 C8 C9 -152.93(19) . . . . ?
C3A C7A C7 C6 3.2(3) . . . . ?
C3A C7A C1 N2 -1.1(2) . . . . ?
C3A C7A C1 C8 119.9(2) . . . . ?
C3A C4 C5 C6 2.0(4) . . . . ?
C18 C23 C22 C21 -0.5(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C3 N2 C1 C7A 8.4(2) . . . . ?
C3 N2 C1 C8 -115.2(2) . . . . ?
C3 C3A C7A C7 175.0(2) . . . . ?
C3 C3A C7A C1 -6.5(3) . . . . ?
C3 C3A C4 C5 -177.3(2) . . . . ?
C3 C18 C23 C22 -178.5(2) . . . . ?
C3 C18 C19 C20 178.7(2) . . . . ?
C23 C18 C3 N2 101.7(2) . . . . ?
C23 C18 C3 C3A -145.0(2) . . . . ?
C23 C18 C19 C20 -1.1(3) . . . . ?
C7A C3A C3 N2 10.8(2) . . . . ?
C7A C3A C3 C18 -109.1(2) . . . . ?
C7A C3A C4 C5 0.6(4) . . . . ?
C7A C1 C8 C9 92.1(2) . . . . ?
C22 C21 C20 C19 0.6(4) . . . . ?
C19 C18 C3 N2 -78.0(3) . . . . ?
C19 C18 C3 C3A 35.3(3) . . . . ?
C19 C18 C23 C22 1.3(3) . . . . ?
C4 C3A C3 N2 -171.2(2) . . . . ?
C4 C3A C3 C18 69.0(3) . . . . ?
C4 C3A C7A C7 -3.2(3) . . . . ?
C4 C3A C7A C1 175.4(2) . . . . ?
C7 C7A C1 N2 177.4(2) . . . . ?
C7 C7A C1 C8 -61.6(3) . . . . ?
C7 C6 C5 C4 -2.0(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C1 N2 C3 C3A -11.7(2) . . . . ?
C1 N2 C3 C18 110.0(2) . . . . ?
C1 C7A C7 C6 -175.2(2) . . . . ?
C5 C6 C7 C7A -0.6(3) . . . . ?
C10 C9 C8 C1 -178.2(2) . . . . ?
C14 S11 N2 C3 -72.82(19) . . . . ?
C14 S11 N2 C1 80.14(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
