# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_KA778_TWIN
_database_code_depnum_ccdc_archive 'CCDC 1970416'
loop_
_audit_author_name
_audit_author_address
'Sridhar Balasubramanian'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 Cl N3 O3 S'
_chemical_formula_sum            'C24 H28 Cl N3 O3 S'
_chemical_formula_weight         474.00

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'
Cl Cl 0.1484 0.1585 '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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, -y, z+1/2'

_cell_length_a                   7.53409(9)
_cell_length_b                   7.53409(9)
_cell_length_c                   42.4001(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2406.74(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8968
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      2.87

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.276
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_process_details   'SADABS, Bruker, 2016'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18924
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.704
_diffrn_reflns_theta_max         26.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18924
_reflns_number_gt                13231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.0826P] 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_abs_structure_details 
;
 Flack x determined using 1158 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         18924
_refine_ls_number_parameters     296
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 0.0549(11) 0.5941(11) 0.46945(16) 0.039(2) Uani 1 1 d . . . . .
H1 H -0.003173 0.680125 0.455528 0.047 Uiso 1 1 calc R U . . .
C2 C -0.1392(12) 0.3991(12) 0.49337(18) 0.047(2) Uani 1 1 d . . . . .
C3 C -0.2623(13) 0.2642(13) 0.4989(2) 0.059(2) Uani 1 1 d . . . . .
H3 H -0.284031 0.178524 0.483572 0.070 Uiso 1 1 calc R U . . .
C4 C -0.3516(14) 0.2593(17) 0.5273(3) 0.078(3) Uani 1 1 d . . . . .
H4 H -0.431533 0.168269 0.531496 0.093 Uiso 1 1 calc R U . . .
C5 C -0.3219(15) 0.3896(19) 0.5495(2) 0.079(3) Uani 1 1 d . . . . .
H5 H -0.384471 0.387436 0.568388 0.095 Uiso 1 1 calc R U . . .
C6 C -0.2003(12) 0.5236(16) 0.54404(19) 0.060(3) Uani 1 1 d . . . . .
H6 H -0.180258 0.609622 0.559361 0.072 Uiso 1 1 calc R U . . .
C7 C -0.1089(12) 0.5297(12) 0.51588(16) 0.047(2) Uani 1 1 d . . . . .
C8 C 0.0387(11) 0.6484(11) 0.50466(15) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.2264(11) 0.5993(10) 0.51955(15) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.3279(10) 0.5061(11) 0.49229(14) 0.041(2) Uani 1 1 d . . . . .
H10A H 0.454304 0.529782 0.493379 0.050 Uiso 1 1 calc R U . . .
H10B H 0.308391 0.378872 0.492515 0.050 Uiso 1 1 calc R U . . .
C11 C 0.2191(11) 0.4902(13) 0.54962(16) 0.042(2) Uani 1 1 d . . . . .
C12 C 0.1507(12) 0.3249(13) 0.55598(16) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.103803 0.255118 0.539920 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1532(12) 0.2647(13) 0.58684(18) 0.053(3) Uani 1 1 d . . . . .
C14 C 0.2319(13) 0.3634(16) 0.61049(19) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.238197 0.317128 0.630799 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3006(11) 0.5276(15) 0.60451(17) 0.053(3) Uani 1 1 d . . . . .
H15 H 0.349429 0.595964 0.620577 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2953(11) 0.5890(13) 0.57383(16) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.3328(12) 0.7621(13) 0.53020(18) 0.050(2) Uani 1 1 d . . . . .
C18 C 0.4552(14) 0.7899(13) 0.4242(2) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.3303(18) 0.9442(15) 0.4285(3) 0.096(4) Uani 1 1 d . . . . .
H19A H 0.391634 1.052991 0.424004 0.144 Uiso 1 1 calc R U . . .
H19B H 0.288097 0.946154 0.449853 0.144 Uiso 1 1 calc R U . . .
H19C H 0.231423 0.931796 0.414369 0.144 Uiso 1 1 calc R U . . .
C20 C 0.6088(16) 0.8008(18) 0.4474(2) 0.094(4) Uani 1 1 d . . . . .
H20A H 0.677391 0.905515 0.443252 0.142 Uiso 1 1 calc R U . . .
H20B H 0.682733 0.697798 0.445207 0.142 Uiso 1 1 calc R U . . .
H20C H 0.562923 0.805895 0.468550 0.142 Uiso 1 1 calc R U . . .
C21 C 0.528(2) 0.7837(17) 0.3902(2) 0.112(5) Uani 1 1 d . . . . .
H21A H 0.432245 0.800576 0.375522 0.168 Uiso 1 1 calc R U . . .
H21B H 0.582671 0.670571 0.386428 0.168 Uiso 1 1 calc R U . . .
H21C H 0.614254 0.876167 0.387383 0.168 Uiso 1 1 calc R U . . .
C22 C -0.0696(14) 0.3367(15) 0.4379(2) 0.079(3) Uani 1 1 d . . . . .
H22A H -0.065482 0.210111 0.440365 0.119 Uiso 1 1 calc R U . . .
H22B H 0.016192 0.372822 0.422462 0.119 Uiso 1 1 calc R U . . .
H22C H -0.186037 0.371610 0.431164 0.119 Uiso 1 1 calc R U . . .
C23 C -0.0130(14) 0.8441(12) 0.50866(19) 0.063(3) Uani 1 1 d . . . . .
H23A H -0.128133 0.863744 0.499619 0.094 Uiso 1 1 calc R U . . .
H23B H 0.072657 0.917724 0.498177 0.094 Uiso 1 1 calc R U . . .
H23C H -0.015810 0.873271 0.530697 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4758(13) 0.8737(14) 0.57938(19) 0.066(3) Uani 1 1 d . . . . .
H24A H 0.506598 0.824417 0.599531 0.099 Uiso 1 1 calc R U . . .
H24B H 0.412113 0.982739 0.582392 0.099 Uiso 1 1 calc R U . . .
H24C H 0.581901 0.896346 0.567521 0.099 Uiso 1 1 calc R U . . .
N1 N -0.0294(10) 0.4204(10) 0.46773(15) 0.056(2) Uani 1 1 d . . . . .
N2 N 0.2474(9) 0.5890(9) 0.46431(12) 0.0430(18) Uani 1 1 d . . . . .
N3 N 0.3636(9) 0.7474(11) 0.56209(13) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.4690(9) 0.4429(8) 0.42944(13) 0.0653(17) Uani 1 1 d . . . . .
O2 O 0.2007(9) 0.5827(10) 0.40695(10) 0.079(2) Uani 1 1 d . . . . .
O3 O 0.3865(10) 0.8841(9) 0.51424(12) 0.071(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0551(4) 0.0627(4) 0.59596(6) 0.0810(9) Uani 1 1 d . . . . .
S1 S 0.3406(3) 0.5839(3) 0.42965(4) 0.0491(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
C1 N1 1.456(10) . ?
C1 N2 1.467(10) . ?
C1 C8 1.553(9) . ?
C1 H1 0.9800 . ?
C2 N1 1.375(10) . ?
C2 C7 1.390(11) . ?
C2 C3 1.396(13) . ?
C3 C4 1.381(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.504(12) . ?
C8 C23 1.535(12) . ?
C8 C9 1.592(11) . ?
C9 C11 1.518(11) . ?
C9 C17 1.533(12) . ?
C9 C10 1.554(10) . ?
C10 N2 1.471(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.374(12) . ?
C11 C16 1.392(11) . ?
C12 C13 1.385(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(13) . ?
C13 Cl1 1.736(10) . ?
C14 C15 1.365(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(11) . ?
C15 H15 0.9300 . ?
C16 N3 1.392(11) . ?
C17 O3 1.211(9) . ?
C17 N3 1.376(10) . ?
C18 C19 1.508(14) . ?
C18 C20 1.523(14) . ?
C18 C21 1.543(12) . ?
C18 S1 1.791(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N1 1.444(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N3 1.469(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N2 S1 1.629(6) . ?
O1 S1 1.437(6) . ?
O2 S1 1.427(6) . ?

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
N1 C1 N2 113.6(7) . . ?
N1 C1 C8 104.5(6) . . ?
N2 C1 C8 103.1(6) . . ?
N1 C1 H1 111.7 . . ?
N2 C1 H1 111.7 . . ?
C8 C1 H1 111.7 . . ?
N1 C2 C7 111.2(8) . . ?
N1 C2 C3 128.1(8) . . ?
C7 C2 C3 120.6(8) . . ?
C4 C3 C2 119.3(9) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.8(11) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.9(9) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 120.0(10) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 119.3(9) . . ?
C6 C7 C8 131.5(8) . . ?
C2 C7 C8 109.0(6) . . ?
C7 C8 C23 110.4(7) . . ?
C7 C8 C1 101.9(6) . . ?
C23 C8 C1 112.3(6) . . ?
C7 C8 C9 113.1(6) . . ?
C23 C8 C9 113.9(7) . . ?
C1 C8 C9 104.5(6) . . ?
C11 C9 C17 101.8(6) . . ?
C11 C9 C10 113.5(7) . . ?
C17 C9 C10 108.9(7) . . ?
C11 C9 C8 115.3(6) . . ?
C17 C9 C8 113.3(7) . . ?
C10 C9 C8 104.3(5) . . ?
N2 C10 C9 101.8(6) . . ?
N2 C10 H10A 111.4 . . ?
C9 C10 H10A 111.4 . . ?
N2 C10 H10B 111.4 . . ?
C9 C10 H10B 111.4 . . ?
H10A C10 H10B 109.3 . . ?
C12 C11 C16 119.7(7) . . ?
C12 C11 C9 132.0(7) . . ?
C16 C11 C9 108.3(8) . . ?
C11 C12 C13 118.5(8) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 121.0(9) . . ?
C14 C13 Cl1 119.5(7) . . ?
C12 C13 Cl1 119.5(8) . . ?
C15 C14 C13 121.0(8) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 117.9(8) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C11 121.8(9) . . ?
C15 C16 N3 127.8(8) . . ?
C11 C16 N3 110.3(7) . . ?
O3 C17 N3 123.6(8) . . ?
O3 C17 C9 128.1(7) . . ?
N3 C17 C9 108.3(7) . . ?
C19 C18 C20 110.7(9) . . ?
C19 C18 C21 111.0(9) . . ?
C20 C18 C21 109.7(10) . . ?
C19 C18 S1 110.5(7) . . ?
C20 C18 S1 109.2(7) . . ?
C21 C18 S1 105.5(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C23 H23A 109.5 . . ?
C8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 N1 C22 121.0(8) . . ?
C2 N1 C1 109.2(6) . . ?
C22 N1 C1 121.8(7) . . ?
C1 N2 C10 107.4(6) . . ?
C1 N2 S1 124.1(5) . . ?
C10 N2 S1 122.7(5) . . ?
C17 N3 C16 111.0(6) . . ?
C17 N3 C24 122.4(7) . . ?
C16 N3 C24 126.1(6) . . ?
O2 S1 O1 119.2(4) . . ?
O2 S1 N2 106.9(4) . . ?
O1 S1 N2 108.2(3) . . ?
O2 S1 C18 105.9(4) . . ?
O1 S1 C18 108.4(4) . . ?
N2 S1 C18 107.7(4) . . ?

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 C2 C3 C4 175.4(8) . . . . ?
C7 C2 C3 C4 -1.4(12) . . . . ?
C2 C3 C4 C5 1.8(14) . . . . ?
C3 C4 C5 C6 -1.6(15) . . . . ?
C4 C5 C6 C7 1.0(14) . . . . ?
C5 C6 C7 C2 -0.6(13) . . . . ?
C5 C6 C7 C8 -174.4(8) . . . . ?
N1 C2 C7 C6 -176.5(8) . . . . ?
C3 C2 C7 C6 0.8(12) . . . . ?
N1 C2 C7 C8 -1.4(9) . . . . ?
C3 C2 C7 C8 175.9(7) . . . . ?
C6 C7 C8 C23 -53.0(11) . . . . ?
C2 C7 C8 C23 132.7(7) . . . . ?
C6 C7 C8 C1 -172.5(9) . . . . ?
C2 C7 C8 C1 13.2(8) . . . . ?
C6 C7 C8 C9 75.9(11) . . . . ?
C2 C7 C8 C9 -98.4(7) . . . . ?
N1 C1 C8 C7 -19.6(7) . . . . ?
N2 C1 C8 C7 -138.7(6) . . . . ?
N1 C1 C8 C23 -137.7(8) . . . . ?
N2 C1 C8 C23 103.2(8) . . . . ?
N1 C1 C8 C9 98.4(7) . . . . ?
N2 C1 C8 C9 -20.7(8) . . . . ?
C7 C8 C9 C11 -19.8(9) . . . . ?
C23 C8 C9 C11 107.3(8) . . . . ?
C1 C8 C9 C11 -129.8(7) . . . . ?
C7 C8 C9 C17 -136.6(6) . . . . ?
C23 C8 C9 C17 -9.5(9) . . . . ?
C1 C8 C9 C17 113.4(7) . . . . ?
C7 C8 C9 C10 105.2(6) . . . . ?
C23 C8 C9 C10 -127.7(7) . . . . ?
C1 C8 C9 C10 -4.8(8) . . . . ?
C11 C9 C10 N2 154.5(7) . . . . ?
C17 C9 C10 N2 -92.9(7) . . . . ?
C8 C9 C10 N2 28.3(7) . . . . ?
C17 C9 C11 C12 -176.4(9) . . . . ?
C10 C9 C11 C12 -59.6(12) . . . . ?
C8 C9 C11 C12 60.6(12) . . . . ?
C17 C9 C11 C16 5.3(9) . . . . ?
C10 C9 C11 C16 122.0(7) . . . . ?
C8 C9 C11 C16 -117.8(7) . . . . ?
C16 C11 C12 C13 2.7(12) . . . . ?
C9 C11 C12 C13 -175.5(8) . . . . ?
C11 C12 C13 C14 -3.8(12) . . . . ?
C11 C12 C13 Cl1 175.9(7) . . . . ?
C12 C13 C14 C15 3.8(13) . . . . ?
Cl1 C13 C14 C15 -176.0(7) . . . . ?
C13 C14 C15 C16 -2.5(13) . . . . ?
C14 C15 C16 C11 1.5(12) . . . . ?
C14 C15 C16 N3 -177.0(8) . . . . ?
C12 C11 C16 C15 -1.6(12) . . . . ?
C9 C11 C16 C15 177.0(7) . . . . ?
C12 C11 C16 N3 177.1(8) . . . . ?
C9 C11 C16 N3 -4.3(9) . . . . ?
C11 C9 C17 O3 174.2(10) . . . . ?
C10 C9 C17 O3 54.1(12) . . . . ?
C8 C9 C17 O3 -61.4(12) . . . . ?
C11 C9 C17 N3 -4.5(9) . . . . ?
C10 C9 C17 N3 -124.6(7) . . . . ?
C8 C9 C17 N3 119.8(7) . . . . ?
C7 C2 N1 C22 -161.6(8) . . . . ?
C3 C2 N1 C22 21.4(14) . . . . ?
C7 C2 N1 C1 -12.3(9) . . . . ?
C3 C2 N1 C1 170.6(8) . . . . ?
N2 C1 N1 C2 131.8(7) . . . . ?
C8 C1 N1 C2 20.1(8) . . . . ?
N2 C1 N1 C22 -79.2(9) . . . . ?
C8 C1 N1 C22 169.1(8) . . . . ?
N1 C1 N2 C10 -71.3(7) . . . . ?
C8 C1 N2 C10 41.2(7) . . . . ?
N1 C1 N2 S1 82.2(8) . . . . ?
C8 C1 N2 S1 -165.3(5) . . . . ?
C9 C10 N2 C1 -44.2(7) . . . . ?
C9 C10 N2 S1 161.9(5) . . . . ?
O3 C17 N3 C16 -176.5(10) . . . . ?
C9 C17 N3 C16 2.3(9) . . . . ?
O3 C17 N3 C24 -4.3(14) . . . . ?
C9 C17 N3 C24 174.5(8) . . . . ?
C15 C16 N3 C17 179.9(8) . . . . ?
C11 C16 N3 C17 1.2(9) . . . . ?
C15 C16 N3 C24 8.1(14) . . . . ?
C11 C16 N3 C24 -170.6(8) . . . . ?
C1 N2 S1 O2 -0.8(8) . . . . ?
C10 N2 S1 O2 148.7(6) . . . . ?
C1 N2 S1 O1 -130.4(7) . . . . ?
C10 N2 S1 O1 19.1(7) . . . . ?
C1 N2 S1 C18 112.6(7) . . . . ?
C10 N2 S1 C18 -97.8(7) . . . . ?
C19 C18 S1 O2 58.5(8) . . . . ?
C20 C18 S1 O2 -179.4(7) . . . . ?
C21 C18 S1 O2 -61.6(8) . . . . ?
C19 C18 S1 O1 -172.5(7) . . . . ?
C20 C18 S1 O1 -50.4(8) . . . . ?
C21 C18 S1 O1 67.4(8) . . . . ?
C19 C18 S1 N2 -55.6(8) . . . . ?
C20 C18 S1 N2 66.5(8) . . . . ?
C21 C18 S1 N2 -175.7(8) . . . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.049

