# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2426072'
loop_
_audit_author_name
_audit_author_address
'VENKATACHALAM RAJESHKUMAR'
;National Institute of Technology Warangal
India
;
_audit_update_record             
;
2025-02-22 deposited with the CCDC.	2025-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 N2 O S'
_chemical_formula_sum            'C24 H20 N2 O S'
_chemical_formula_weight         384.48

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.1153(13)
_cell_length_b                   13.8051(16)
_cell_length_c                   16.4582(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.766(5)
_cell_angle_gamma                90
_cell_volume                     2002.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4768
_cell_measurement_theta_min      4.677
_cell_measurement_theta_max      51.310

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.178
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15883
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         28.430
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4773
_reflns_number_gt                3221
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.1900P)²+6.6190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4773
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.2175
_refine_ls_wR_factor_gt          0.1678
_refine_ls_goodness_of_fit_ref   0.592
_refine_ls_restrained_S_all      0.592
_refine_ls_shift/su_max          0.001
_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 0.9458(3) 0.2938(2) 0.62991(18) 0.0424(6) Uani 1 1 d . . . . .
H1 H 0.9471 0.2450 0.5911 0.051 Uiso 1 1 calc R U . . .
C2 C 1.0678(4) 0.3565(3) 0.6529(2) 0.0509(8) Uani 1 1 d . . . . .
H2 H 1.1493 0.3507 0.6288 0.061 Uiso 1 1 calc R U . . .
C3 C 1.0678(4) 0.4276(3) 0.7116(2) 0.0604(9) Uani 1 1 d . . . . .
H3 H 1.1486 0.4708 0.7260 0.072 Uiso 1 1 calc R U . . .
C4 C 0.9484(4) 0.4355(2) 0.7494(2) 0.0528(8) Uani 1 1 d . . . . .
H4 H 0.9512 0.4821 0.7905 0.063 Uiso 1 1 calc R U . . .
C5 C 0.8246(3) 0.3734(2) 0.72561(17) 0.0401(6) Uani 1 1 d . . . . .
C6 C 0.8208(3) 0.30236(19) 0.66384(17) 0.0366(6) Uani 1 1 d . . . . .
C7 C 0.4556(3) 0.50136(19) 0.65886(16) 0.0346(5) Uani 1 1 d . . . . .
C8 C 0.4588(3) 0.5914(2) 0.69881(19) 0.0430(6) Uani 1 1 d . . . . .
H8 H 0.5207 0.6015 0.7525 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3682(4) 0.6646(2) 0.6564(2) 0.0530(8) Uani 1 1 d . . . . .
H9 H 0.3685 0.7247 0.6820 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2750(4) 0.6497(2) 0.5750(2) 0.0564(9) Uani 1 1 d . . . . .
H10 H 0.2141 0.7001 0.5481 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2715(4) 0.5618(2) 0.5339(2) 0.0481(7) Uani 1 1 d . . . . .
H11 H 0.2097 0.5524 0.4801 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3639(3) 0.48849(19) 0.57625(17) 0.0354(6) Uani 1 1 d . . . . .
C13 C 0.4929(3) 0.35127(19) 0.61463(16) 0.0329(5) Uani 1 1 d . . . . .
C14 C 0.5332(3) 0.4118(2) 0.68228(17) 0.0357(6) Uani 1 1 d . . . . .
C15 C 0.6968(3) 0.2286(2) 0.63592(18) 0.0399(6) Uani 1 1 d . . . . .
C16 C 0.3300(3) 0.3615(2) 0.46308(18) 0.0434(7) Uani 1 1 d . . . . .
H16A H 0.3936 0.3089 0.4528 0.052 Uiso 1 1 calc R U . . .
H16B H 0.3364 0.4137 0.4247 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1672(4) 0.3263(3) 0.4443(2) 0.0596(9) Uani 1 1 d . . . . .
H17A H 0.1331 0.3092 0.3860 0.089 Uiso 1 1 calc R U . . .
H17B H 0.1040 0.3769 0.4568 0.089 Uiso 1 1 calc R U . . .
H17C H 0.1615 0.2706 0.4782 0.089 Uiso 1 1 calc R U . . .
C18 C 0.4329(3) 0.17954(19) 0.59213(18) 0.0370(6) Uani 1 1 d . . . . .
C19 C 0.3448(3) 0.1663(2) 0.6480(2) 0.0438(7) Uani 1 1 d . . . . .
H19 H 0.3533 0.2085 0.6930 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2432(4) 0.0893(2) 0.6367(2) 0.0510(8) Uani 1 1 d . . . . .
H20 H 0.1816 0.0816 0.6734 0.061 Uiso 1 1 calc R U . . .
C21 C 0.2323(4) 0.0238(2) 0.5714(2) 0.0542(8) Uani 1 1 d . . . . .
C22 C 0.3160(4) 0.0410(2) 0.5141(2) 0.0544(8) Uani 1 1 d . . . . .
H22 H 0.3050 0.0001 0.4680 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4170(4) 0.1187(2) 0.5238(2) 0.0466(7) Uani 1 1 d . . . . .
H23 H 0.4731 0.1293 0.4846 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1352(5) -0.0662(3) 0.5660(3) 0.0861(15) Uani 1 1 d . . . . .
H24A H 0.1944 -0.1174 0.5979 0.129 Uiso 1 1 calc R U . . .
H24B H 0.0998 -0.0859 0.5084 0.129 Uiso 1 1 calc R U . . .
H24C H 0.0499 -0.0525 0.5884 0.129 Uiso 1 1 calc R U . . .
N1 N 0.3892(2) 0.39580(16) 0.54926(14) 0.0341(5) Uani 1 1 d . . . . .
N2 N 0.5450(2) 0.25651(16) 0.60728(14) 0.0360(5) Uani 1 1 d . . . . .
O1 O 0.7312(3) 0.14360(15) 0.63438(18) 0.0597(7) Uani 1 1 d . . . . .
S1 S 0.67171(9) 0.38306(6) 0.77416(4) 0.0446(2) 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
C1 C2 1.384(4) . ?
C1 C6 1.396(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(4) . ?
C5 S1 1.779(3) . ?
C6 C15 1.503(4) . ?
C7 C8 1.403(4) . ?
C7 C12 1.414(4) . ?
C7 C14 1.428(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C12 N1 1.393(3) . ?
C13 C14 1.365(4) . ?
C13 N1 1.382(3) . ?
C13 N2 1.408(3) . ?
C14 S1 1.751(3) . ?
C15 O1 1.217(3) . ?
C15 N2 1.397(3) . ?
C16 N1 1.462(3) . ?
C16 C17 1.516(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.382(4) . ?
C18 C19 1.379(4) . ?
C18 N2 1.451(3) . ?
C19 C20 1.391(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(5) . ?
C21 C24 1.515(5) . ?
C22 C23 1.396(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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 121.3(3) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 S1 120.0(2) . . ?
C6 C5 S1 119.9(2) . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 C15 116.6(2) . . ?
C5 C6 C15 124.8(3) . . ?
C8 C7 C12 119.9(3) . . ?
C8 C7 C14 133.7(3) . . ?
C12 C7 C14 106.3(2) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
C11 C12 N1 129.8(3) . . ?
C11 C12 C7 121.7(3) . . ?
N1 C12 C7 108.5(2) . . ?
C14 C13 N1 110.5(2) . . ?
C14 C13 N2 127.8(2) . . ?
N1 C13 N2 121.7(2) . . ?
C13 C14 C7 107.3(2) . . ?
C13 C14 S1 123.4(2) . . ?
C7 C14 S1 128.9(2) . . ?
O1 C15 N2 119.8(3) . . ?
O1 C15 C6 118.8(3) . . ?
N2 C15 C6 121.3(2) . . ?
N1 C16 C17 113.7(3) . . ?
N1 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N1 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.3(3) . . ?
C23 C18 N2 120.6(3) . . ?
C19 C18 N2 119.1(2) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 C24 121.3(4) . . ?
C20 C21 C24 120.3(4) . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 119.3(3) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 N1 C12 107.2(2) . . ?
C13 N1 C16 128.4(2) . . ?
C12 N1 C16 123.9(2) . . ?
C15 N2 C13 123.6(2) . . ?
C15 N2 C18 116.7(2) . . ?
C13 N2 C18 117.2(2) . . ?
C14 S1 C5 95.97(13) . . ?

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 1.3(5) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C2 C3 C4 C5 -2.5(6) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C4 C5 S1 179.8(3) . . . . ?
C2 C1 C6 C5 -3.2(4) . . . . ?
C2 C1 C6 C15 -178.5(3) . . . . ?
C4 C5 C6 C1 2.3(4) . . . . ?
S1 C5 C6 C1 -177.0(2) . . . . ?
C4 C5 C6 C15 177.1(3) . . . . ?
S1 C5 C6 C15 -2.2(4) . . . . ?
C12 C7 C8 C9 1.7(4) . . . . ?
C14 C7 C8 C9 179.1(3) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 N1 -176.4(3) . . . . ?
C10 C11 C12 C7 1.6(5) . . . . ?
C8 C7 C12 C11 -2.5(4) . . . . ?
C14 C7 C12 C11 179.5(3) . . . . ?
C8 C7 C12 N1 175.9(2) . . . . ?
C14 C7 C12 N1 -2.2(3) . . . . ?
N1 C13 C14 C7 -2.0(3) . . . . ?
N2 C13 C14 C7 177.6(2) . . . . ?
N1 C13 C14 S1 -175.65(19) . . . . ?
N2 C13 C14 S1 3.9(4) . . . . ?
C8 C7 C14 C13 -175.1(3) . . . . ?
C12 C7 C14 C13 2.5(3) . . . . ?
C8 C7 C14 S1 -1.9(5) . . . . ?
C12 C7 C14 S1 175.7(2) . . . . ?
C1 C6 C15 O1 45.8(4) . . . . ?
C5 C6 C15 O1 -129.1(3) . . . . ?
C1 C6 C15 N2 -130.4(3) . . . . ?
C5 C6 C15 N2 54.7(4) . . . . ?
C23 C18 C19 C20 2.1(4) . . . . ?
N2 C18 C19 C20 -176.4(3) . . . . ?
C18 C19 C20 C21 2.0(5) . . . . ?
C19 C20 C21 C22 -5.0(5) . . . . ?
C19 C20 C21 C24 172.6(3) . . . . ?
C20 C21 C22 C23 4.0(5) . . . . ?
C24 C21 C22 C23 -173.5(3) . . . . ?
C19 C18 C23 C22 -2.9(4) . . . . ?
N2 C18 C23 C22 175.4(3) . . . . ?
C21 C22 C23 C18 -0.2(5) . . . . ?
C14 C13 N1 C12 0.6(3) . . . . ?
N2 C13 N1 C12 -179.0(2) . . . . ?
C14 C13 N1 C16 172.4(3) . . . . ?
N2 C13 N1 C16 -7.2(4) . . . . ?
C11 C12 N1 C13 179.1(3) . . . . ?
C7 C12 N1 C13 1.0(3) . . . . ?
C11 C12 N1 C16 6.9(5) . . . . ?
C7 C12 N1 C16 -171.3(2) . . . . ?
C17 C16 N1 C13 106.8(3) . . . . ?
C17 C16 N1 C12 -82.7(4) . . . . ?
O1 C15 N2 C13 173.2(3) . . . . ?
C6 C15 N2 C13 -10.6(4) . . . . ?
O1 C15 N2 C18 11.5(4) . . . . ?
C6 C15 N2 C18 -172.3(2) . . . . ?
C14 C13 N2 C15 -42.8(4) . . . . ?
N1 C13 N2 C15 136.8(3) . . . . ?
C14 C13 N2 C18 118.9(3) . . . . ?
N1 C13 N2 C18 -61.6(3) . . . . ?
C23 C18 N2 C15 -72.4(3) . . . . ?
C19 C18 N2 C15 106.0(3) . . . . ?
C23 C18 N2 C13 124.6(3) . . . . ?
C19 C18 N2 C13 -57.0(3) . . . . ?
C13 C14 S1 C5 61.9(3) . . . . ?
C7 C14 S1 C5 -110.3(3) . . . . ?
C4 C5 S1 C14 118.1(3) . . . . ?
C6 C5 S1 C14 -62.5(2) . . . . ?

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.067

