# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_SGK0603
_database_code_depnum_ccdc_archive 'CCDC 1527668'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXTL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H22 Br N O4 S'
_chemical_formula_sum            'C25 H22 Br N O4 S'
_chemical_formula_weight         512.41
_chemical_absolute_configuration ad

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hal   'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_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                   10.3185(9)
_cell_length_b                   14.6660(11)
_cell_length_c                   14.8630(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2249.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.38

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_T_max  0.8286
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92751
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         28.32
_reflns_number_total             5584
_reflns_number_gt                4760
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0213P)²+0.6959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_number_reflns         5584
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.92149(16) 0.89456(11) 0.79243(13) 0.0300(4) Uani 1 1 d . . .
C1 C 0.8472(2) 0.82597(13) 0.84461(14) 0.0274(4) Uani 1 1 d . . .
H1 H 0.7651 0.8120 0.8130 0.033 Uiso 1 1 calc R . .
C2 C 0.93549(17) 0.74062(13) 0.84414(12) 0.0235(4) Uani 1 1 d . . .
H2 H 0.9071 0.7020 0.7932 0.028 Uiso 1 1 calc R . .
C3 C 1.06706(17) 0.77981(13) 0.81900(12) 0.0234(4) Uani 1 1 d . . .
C4 C 1.18737(18) 0.73987(14) 0.82419(13) 0.0261(4) Uani 1 1 d . . .
H4 H 1.1978 0.6817 0.8498 0.031 Uiso 1 1 calc R . .
C5 C 1.29273(18) 0.78749(14) 0.79082(15) 0.0287(4) Uani 1 1 d . . .
C6 C 1.2790(2) 0.87290(15) 0.75227(15) 0.0319(5) Uani 1 1 d . . .
H6 H 1.3517 0.9029 0.7284 0.038 Uiso 1 1 calc R . .
C7 C 1.1581(2) 0.91432(14) 0.74875(14) 0.0318(5) Uani 1 1 d . . .
H7 H 1.1478 0.9729 0.7242 0.038 Uiso 1 1 calc R . .
C8 C 1.05314(19) 0.86645(13) 0.78265(13) 0.0251(4) Uani 1 1 d . . .
C9 C 0.8175(2) 0.86203(15) 0.93874(16) 0.0350(5) Uani 1 1 d . . .
O1 O 0.71525(17) 0.84237(15) 0.97358(14) 0.0576(5) Uani 1 1 d . . .
C10 C 0.9175(3) 0.91782(18) 0.98553(17) 0.0482(7) Uani 1 1 d . . .
H10A H 0.9188 0.9787 0.9601 0.072 Uiso 1 1 calc R . .
H10B H 1.0019 0.8897 0.9778 0.072 Uiso 1 1 calc R . .
H10C H 0.8970 0.9214 1.0491 0.072 Uiso 1 1 calc R . .
C11 C 0.93541(19) 0.68052(13) 0.92773(13) 0.0251(4) Uani 1 1 d . . .
H11A H 1.0163 0.6456 0.9296 0.030 Uiso 1 1 calc R . .
H11B H 0.9328 0.7194 0.9813 0.030 Uiso 1 1 calc R . .
C12 C 0.8226(2) 0.61537(14) 0.93057(15) 0.0284(4) Uani 1 1 d . . .
O2 O 0.73471(16) 0.61990(12) 0.87639(12) 0.0470(5) Uani 1 1 d . . .
C13 C 0.8260(2) 0.54107(13) 1.00012(14) 0.0277(4) Uani 1 1 d . . .
C14 C 0.7280(2) 0.47566(16) 0.99862(17) 0.0402(6) Uani 1 1 d . . .
H14 H 0.6617 0.4792 0.9554 0.048 Uiso 1 1 calc R . .
C15 C 0.7285(3) 0.40558(18) 1.0609(2) 0.0568(8) Uani 1 1 d . . .
H15 H 0.6622 0.3616 1.0598 0.068 Uiso 1 1 calc R . .
C16 C 0.8255(3) 0.39964(16) 1.12461(19) 0.0473(7) Uani 1 1 d . . .
H16 H 0.8245 0.3521 1.1671 0.057 Uiso 1 1 calc R . .
C17 C 0.9236(2) 0.46311(16) 1.12609(16) 0.0395(6) Uani 1 1 d . . .
H17 H 0.9903 0.4586 1.1689 0.047 Uiso 1 1 calc R . .
C18 C 0.9235(2) 0.53394(14) 1.06387(14) 0.0309(5) Uani 1 1 d . . .
H18 H 0.9903 0.5775 1.0651 0.037 Uiso 1 1 calc R . .
Br1 Br 1.46004(2) 0.733902(17) 0.801033(18) 0.04332(7) Uani 1 1 d . . .
S1 S 0.84468(5) 0.97385(3) 0.73745(4) 0.03201(12) Uani 1 1 d . . .
O3 O 0.94011(16) 1.03765(10) 0.70744(12) 0.0446(4) Uani 1 1 d . . .
O4 O 0.74119(16) 1.00214(10) 0.79473(12) 0.0424(4) Uani 1 1 d . . .
C19 C 0.7756(2) 0.92022(14) 0.64322(15) 0.0302(5) Uani 1 1 d . . .
C20 C 0.8475(2) 0.90997(16) 0.56465(16) 0.0397(5) Uani 1 1 d . . .
H20 H 0.9323 0.9331 0.5611 0.048 Uiso 1 1 calc R . .
C21 C 0.7937(2) 0.86585(19) 0.49245(17) 0.0452(6) Uani 1 1 d . . .
H21 H 0.8422 0.8599 0.4392 0.054 Uiso 1 1 calc R . .
C22 C 0.6690(3) 0.82962(16) 0.49592(16) 0.0395(5) Uani 1 1 d . . .
C23 C 0.5994(2) 0.84051(17) 0.57530(17) 0.0394(5) Uani 1 1 d . . .
H23 H 0.5152 0.8164 0.5793 0.047 Uiso 1 1 calc R . .
C24 C 0.6507(2) 0.88582(15) 0.64828(15) 0.0339(5) Uani 1 1 d . . .
H24 H 0.6015 0.8933 0.7010 0.041 Uiso 1 1 calc R . .
C25 C 0.6126(3) 0.7816(2) 0.41651(19) 0.0603(8) Uani 1 1 d . . .
H25A H 0.5325 0.7519 0.4339 0.090 Uiso 1 1 calc R . .
H25B H 0.6735 0.7363 0.3948 0.090 Uiso 1 1 calc R . .
H25C H 0.5951 0.8255 0.3692 0.090 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
N1 C8 1.427(3) . ?
N1 C1 1.484(2) . ?
N1 S1 1.6273(17) . ?
C1 C9 1.527(3) . ?
C1 C2 1.548(3) . ?
C1 H1 0.9900 . ?
C2 C3 1.521(2) . ?
C2 C11 1.523(3) . ?
C2 H2 0.9900 . ?
C3 C4 1.375(3) . ?
C3 C8 1.388(3) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.385(3) . ?
C5 Br1 1.9029(19) . ?
C6 C7 1.388(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.385(3) . ?
C7 H7 0.9400 . ?
C9 O1 1.210(3) . ?
C9 C10 1.489(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.507(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 O2 1.215(3) . ?
C12 C13 1.502(3) . ?
C13 C18 1.386(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.383(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9400 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
S1 O4 1.4274(17) . ?
S1 O3 1.4297(16) . ?
S1 C19 1.757(2) . ?
C19 C24 1.386(3) . ?
C19 C20 1.392(3) . ?
C20 C21 1.371(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.393(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.391(3) . ?
C22 C25 1.492(4) . ?
C23 C24 1.378(3) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?

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
C8 N1 C1 110.45(15) . . ?
C8 N1 S1 128.23(14) . . ?
C1 N1 S1 119.69(13) . . ?
N1 C1 C9 110.36(18) . . ?
N1 C1 C2 103.98(15) . . ?
C9 C1 C2 113.72(16) . . ?
N1 C1 H1 109.5 . . ?
C9 C1 H1 109.5 . . ?
C2 C1 H1 109.5 . . ?
C3 C2 C11 114.80(15) . . ?
C3 C2 C1 102.76(15) . . ?
C11 C2 C1 117.64(16) . . ?
C3 C2 H2 107.0 . . ?
C11 C2 H2 107.0 . . ?
C1 C2 H2 107.0 . . ?
C4 C3 C8 120.35(17) . . ?
C4 C3 C2 129.15(17) . . ?
C8 C3 C2 110.43(16) . . ?
C3 C4 C5 118.31(18) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 121.61(18) . . ?
C4 C5 Br1 118.40(15) . . ?
C6 C5 Br1 119.98(15) . . ?
C5 C6 C7 120.24(19) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 117.83(19) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C3 121.63(18) . . ?
C7 C8 N1 129.40(18) . . ?
C3 C8 N1 108.86(16) . . ?
O1 C9 C10 122.4(2) . . ?
O1 C9 C1 119.0(2) . . ?
C10 C9 C1 118.6(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 112.97(17) . . ?
C12 C11 H11A 109.0 . . ?
C2 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O2 C12 C13 120.88(19) . . ?
O2 C12 C11 121.57(19) . . ?
C13 C12 C11 117.48(18) . . ?
C18 C13 C14 119.0(2) . . ?
C18 C13 C12 122.82(19) . . ?
C14 C13 C12 118.1(2) . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.8(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
O4 S1 O3 120.73(10) . . ?
O4 S1 N1 105.82(10) . . ?
O3 S1 N1 106.79(9) . . ?
O4 S1 C19 107.57(11) . . ?
O3 S1 C19 108.89(10) . . ?
N1 S1 C19 106.14(10) . . ?
C24 C19 C20 120.1(2) . . ?
C24 C19 S1 119.80(17) . . ?
C20 C19 S1 120.03(18) . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 117.7(2) . . ?
C23 C22 C25 121.6(2) . . ?
C21 C22 C25 120.7(2) . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C19 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C8 N1 C1 C9 107.41(19) . . . . ?
S1 N1 C1 C9 -86.0(2) . . . . ?
C8 N1 C1 C2 -14.9(2) . . . . ?
S1 N1 C1 C2 151.72(14) . . . . ?
N1 C1 C2 C3 18.14(19) . . . . ?
C9 C1 C2 C3 -101.93(19) . . . . ?
N1 C1 C2 C11 145.31(17) . . . . ?
C9 C1 C2 C11 25.2(3) . . . . ?
C11 C2 C3 C4 37.8(3) . . . . ?
C1 C2 C3 C4 166.70(19) . . . . ?
C11 C2 C3 C8 -145.44(17) . . . . ?
C1 C2 C3 C8 -16.5(2) . . . . ?
C8 C3 C4 C5 -1.2(3) . . . . ?
C2 C3 C4 C5 175.31(19) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C3 C4 C5 Br1 178.23(14) . . . . ?
C4 C5 C6 C7 2.0(3) . . . . ?
Br1 C5 C6 C7 -176.73(17) . . . . ?
C5 C6 C7 C8 -1.7(3) . . . . ?
C6 C7 C8 C3 -0.1(3) . . . . ?
C6 C7 C8 N1 175.7(2) . . . . ?
C4 C3 C8 C7 1.6(3) . . . . ?
C2 C3 C8 C7 -175.57(18) . . . . ?
C4 C3 C8 N1 -175.04(17) . . . . ?
C2 C3 C8 N1 7.8(2) . . . . ?
C1 N1 C8 C7 -171.4(2) . . . . ?
S1 N1 C8 C7 23.4(3) . . . . ?
C1 N1 C8 C3 4.9(2) . . . . ?
S1 N1 C8 C3 -160.31(15) . . . . ?
N1 C1 C9 O1 144.4(2) . . . . ?
C2 C1 C9 O1 -99.2(2) . . . . ?
N1 C1 C9 C10 -37.5(3) . . . . ?
C2 C1 C9 C10 78.9(2) . . . . ?
C3 C2 C11 C12 -157.57(17) . . . . ?
C1 C2 C11 C12 81.3(2) . . . . ?
C2 C11 C12 O2 -8.2(3) . . . . ?
C2 C11 C12 C13 168.61(17) . . . . ?
O2 C12 C13 C18 -179.2(2) . . . . ?
C11 C12 C13 C18 3.9(3) . . . . ?
O2 C12 C13 C14 2.3(3) . . . . ?
C11 C12 C13 C14 -174.6(2) . . . . ?
C18 C13 C14 C15 0.7(4) . . . . ?
C12 C13 C14 C15 179.3(2) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C14 C13 C18 C17 -0.5(3) . . . . ?
C12 C13 C18 C17 -179.0(2) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C8 N1 S1 O4 -155.60(18) . . . . ?
C1 N1 S1 O4 40.42(19) . . . . ?
C8 N1 S1 O3 -25.8(2) . . . . ?
C1 N1 S1 O3 170.24(16) . . . . ?
C8 N1 S1 C19 90.29(19) . . . . ?
C1 N1 S1 C19 -73.70(18) . . . . ?
O4 S1 C19 C24 -21.0(2) . . . . ?
O3 S1 C19 C24 -153.49(17) . . . . ?
N1 S1 C19 C24 91.87(19) . . . . ?
O4 S1 C19 C20 160.87(18) . . . . ?
O3 S1 C19 C20 28.4(2) . . . . ?
N1 S1 C19 C20 -86.22(19) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
S1 C19 C20 C21 178.26(19) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C20 C21 C22 C25 -179.8(3) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C25 C22 C23 C24 -179.1(2) . . . . ?
C22 C23 C24 C19 -1.1(4) . . . . ?
C20 C19 C24 C23 0.8(3) . . . . ?
S1 C19 C24 C23 -177.28(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.050
