# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1434459'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;
_chemical_name_systematic        
'methyl (1S,3R,3aS,8bS)-1-(4-methoxyphenyl)-3-methyl-8b-nitro-4-tosyl-1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indole-3-carboxylate'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H28 Br N3 O7 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         618.49
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0065(9)
_cell_length_b                   8.7880(7)
_cell_length_c                   14.4392(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.4240(10)
_cell_angle_gamma                90
_cell_volume                     1377.78(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6977
_cell_measurement_theta_min      2.5380
_cell_measurement_theta_max      27.2914
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636

_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'X-ray tuve'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            18104
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             6360
_reflns_number_gt                5705
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0814
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         6360
_refine_ls_number_parameters     356
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 2411 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(4)

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'

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.42664(3) 0.32927(4) 0.90590(2) 0.03215(11) Uani d . . . 1 . .
S S1 0.16983(8) 0.71404(11) 0.31006(6) 0.0258(2) Uani d . . . 1 . .
C C1 0.1559(4) 0.3234(7) 0.6522(3) 0.0423(9) Uani d . . . 1 . .
H H1A 0.0929 0.358 0.6881 0.063 Uiso calc U . R 1 . .
H H1B 0.2371 0.329 0.6918 0.063 Uiso calc U . R 1 . .
H H1C 0.1388 0.2181 0.6319 0.063 Uiso calc U . R 1 . .
C C2 0.1543(4) 0.4234(5) 0.5676(3) 0.0325(9) Uani d . . . 1 . .
C C3 0.2208(4) 0.5582(5) 0.5733(3) 0.0365(10) Uani d . . . 1 . .
H H3 0.2664 0.5882 0.6322 0.044 Uiso calc U . R 1 . .
C C4 0.2227(4) 0.6496(5) 0.4963(3) 0.0329(9) Uani d . . . 1 . .
H H4 0.268 0.7421 0.5018 0.039 Uiso calc U . R 1 . .
C C5 0.1574(3) 0.6043(5) 0.4104(3) 0.0258(8) Uani d . . . 1 . .
C C6 0.0890(4) 0.4716(5) 0.4029(3) 0.0321(9) Uani d . . . 1 . .
H H6 0.0438 0.4413 0.3441 0.039 Uiso calc U . R 1 . .
C C7 0.0872(4) 0.3841(5) 0.4816(3) 0.0347(9) Uani d . . . 1 . .
H H7 0.0385 0.2943 0.4766 0.042 Uiso calc U . R 1 . .
C C8 0.4129(3) 0.6586(4) 0.3323(2) 0.0228(7) Uani d . . . 1 . .
C C9 0.4602(4) 0.7756(5) 0.3915(3) 0.0315(9) Uani d . . . 1 . .
H H9 0.4186 0.8702 0.3922 0.038 Uiso calc U . R 1 . .
C C10 0.5718(4) 0.7481(5) 0.4501(3) 0.0358(10) Uani d . . . 1 . .
H H10 0.6058 0.825 0.4929 0.043 Uiso calc U . R 1 . .
C C11 0.6344(4) 0.6126(6) 0.4477(3) 0.0386(11) Uani d . . . 1 . .
H H11 0.7089 0.5962 0.49 0.046 Uiso calc U . R 1 . .
C C12 0.5895(4) 0.5007(5) 0.3842(3) 0.0323(9) Uani d . . . 1 . .
H H12 0.6343 0.4091 0.3805 0.039 Uiso calc U . R 1 . .
C C13 0.4780(4) 0.5245(4) 0.3262(3) 0.0236(8) Uani d . . . 1 . .
C C14 0.4071(3) 0.4220(4) 0.2527(2) 0.0217(7) Uani d . . . 1 . .
C C15 0.4675(3) 0.3804(4) 0.1660(2) 0.0224(7) Uani d . . . 1 . .
H H15 0.4285 0.2832 0.1402 0.027 Uiso calc U . R 1 . .
C C16 0.2882(3) 0.5432(4) 0.1093(2) 0.0228(7) Uani d . . . 1 . .
C C17 0.2881(3) 0.5118(4) 0.2165(2) 0.0206(7) Uani d . . . 1 . .
H H17 0.2137 0.452 0.2257 0.025 Uiso calc U . R 1 . .
C C18 0.2578(4) 0.7052(5) 0.0776(3) 0.0307(9) Uani d . . . 1 . .
H H18A 0.3154 0.7753 0.1149 0.046 Uiso calc U . R 1 . .
H H18B 0.1735 0.7295 0.0863 0.046 Uiso calc U . R 1 . .
H H18C 0.2647 0.7154 0.0111 0.046 Uiso calc U . R 1 . .
C C19 0.1980(4) 0.4307(5) 0.0506(3) 0.0280(9) Uani d . . . 1 . .
C C20 0.1482(5) 0.1734(6) 0.0193(4) 0.0505(13) Uani d . . . 1 . .
H H20A 0.0613 0.1859 0.0251 0.076 Uiso calc U . R 1 . .
H H20B 0.1761 0.0716 0.0409 0.076 Uiso calc U . R 1 . .
H H20C 0.1579 0.1859 -0.0466 0.076 Uiso calc U . R 1 . .
C C21 0.6054(3) 0.3577(4) 0.1767(2) 0.0209(8) Uani d . . . 1 . .
C C22 0.6472(3) 0.2097(5) 0.1738(2) 0.0236(8) Uani d . . . 1 . .
H H22 0.5893 0.1287 0.1653 0.028 Uiso calc U . R 1 . .
C C23 0.7726(3) 0.1767(4) 0.1830(3) 0.0233(8) Uani d . . . 1 . .
H H23 0.7997 0.0742 0.1815 0.028 Uiso calc U . R 1 . .
C C24 0.8565(3) 0.2936(4) 0.1944(2) 0.0232(8) Uani d . . . 1 . .
C C25 1.0273(4) 0.1240(5) 0.2269(3) 0.0372(10) Uani d . . . 1 . .
H H25A 0.9993 0.0905 0.2846 0.056 Uiso calc U . R 1 . .
H H25B 1.1175 0.1248 0.2366 0.056 Uiso calc U . R 1 . .
H H25C 0.9962 0.0539 0.1757 0.056 Uiso calc U . R 1 . .
C C26 0.8159(4) 0.4439(5) 0.1975(3) 0.0273(8) Uani d . . . 1 . .
H H26 0.8739 0.5248 0.2054 0.033 Uiso calc U . R 1 . .
C C27 0.6917(4) 0.4750(5) 0.1891(3) 0.0264(8) Uani d . . . 1 . .
H H27 0.6648 0.5774 0.1918 0.032 Uiso calc U . R 1 . .
N N00 0.4191(3) 0.5038(3) 0.09744(19) 0.0212(6) Uani d . . . 1 . .
H H00A 0.4203 0.4714 0.0377 0.025 Uiso calc U . R 1 . .
H H00B 0.4678 0.5878 0.108 0.025 Uiso calc U . R 1 . .
N N1 0.2965(3) 0.6540(4) 0.2713(2) 0.0228(6) Uani d . . . 1 . .
N N2 0.3796(3) 0.2737(4) 0.3010(2) 0.0304(7) Uani d . . . 1 . .
O O1 0.1932(3) 0.8676(3) 0.3393(2) 0.0354(7) Uani d . . . 1 . .
O O2 0.0714(2) 0.6759(4) 0.23666(19) 0.0343(7) Uani d . . . 1 . .
O O3 0.2876(3) 0.2668(4) 0.3364(2) 0.0422(8) Uani d . . . 1 . .
O O4 0.4591(4) 0.1784(5) 0.3105(3) 0.0874(17) Uani d . . . 1 . .
O O5 0.1167(3) 0.4711(4) -0.0099(2) 0.0457(8) Uani d . . . 1 . .
O O6 0.2217(2) 0.2878(3) 0.07639(19) 0.0321(7) Uani d . . . 1 . .
O O7 0.9818(2) 0.2742(3) 0.20323(19) 0.0313(6) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.425(3) ?
S1 O2 . 1.426(3) ?
S1 N1 . 1.671(3) ?
S1 C5 . 1.764(4) ?
C1 C2 . 1.502(6) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C7 . 1.381(6) ?
C2 C3 . 1.388(6) ?
C3 C4 . 1.375(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.386(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.382(6) ?
C6 C7 . 1.375(6) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.384(5) ?
C8 C13 . 1.390(5) ?
C8 N1 . 1.431(4) ?
C9 C10 . 1.393(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.379(7) ?
C10 H10 . 0.95 ?
C11 C12 . 1.379(6) ?
C11 H11 . 0.95 ?
C12 C13 . 1.384(5) ?
C12 H12 . 0.95 ?
C13 C14 . 1.508(5) ?
C14 N2 . 1.531(5) ?
C14 C17 . 1.545(5) ?
C14 C15 . 1.555(5) ?
C15 N00 . 1.505(4) ?
C15 C21 . 1.514(5) ?
C15 H15 . 1.0 ?
C16 C18 . 1.516(6) ?
C16 N00 . 1.518(4) ?
C16 C19 . 1.552(5) ?
C16 C17 . 1.573(5) ?
C17 N1 . 1.473(5) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 O5 . 1.197(5) ?
C19 O6 . 1.323(5) ?
C20 O6 . 1.458(5) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.383(5) ?
C21 C27 . 1.393(5) ?
C22 C23 . 1.395(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.373(5) ?
C23 H23 . 0.95 ?
C24 O7 . 1.374(4) ?
C24 C26 . 1.398(6) ?
C25 O7 . 1.434(5) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C27 . 1.380(6) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
N00 H00A . 0.91 ?
N00 H00B . 0.91 ?
N2 O4 . 1.203(5) ?
N2 O3 . 1.209(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 O2 . . 121.39(19) ?
O1 S1 N1 . . 106.18(16) ?
O2 S1 N1 . . 104.51(16) ?
O1 S1 C5 . . 108.02(18) ?
O2 S1 C5 . . 109.28(18) ?
N1 S1 C5 . . 106.49(16) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C7 C2 C3 . . 117.8(4) ?
C7 C2 C1 . . 121.2(4) ?
C3 C2 C1 . . 121.0(4) ?
C4 C3 C2 . . 121.9(4) ?
C4 C3 H3 . . 119.1 ?
C2 C3 H3 . . 119.1 ?
C3 C4 C5 . . 118.8(4) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
C6 C5 C4 . . 120.5(4) ?
C6 C5 S1 . . 120.8(3) ?
C4 C5 S1 . . 118.6(3) ?
C7 C6 C5 . . 119.3(4) ?
C7 C6 H6 . . 120.4 ?
C5 C6 H6 . . 120.4 ?
C6 C7 C2 . . 121.7(4) ?
C6 C7 H7 . . 119.1 ?
C2 C7 H7 . . 119.1 ?
C9 C8 C13 . . 121.5(3) ?
C9 C8 N1 . . 127.6(4) ?
C13 C8 N1 . . 110.8(3) ?
C8 C9 C10 . . 116.9(4) ?
C8 C9 H9 . . 121.6 ?
C10 C9 H9 . . 121.6 ?
C11 C10 C9 . . 121.9(4) ?
C11 C10 H10 . . 119.0 ?
C9 C10 H10 . . 119.0 ?
C10 C11 C12 . . 120.4(4) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C11 C12 C13 . . 118.7(4) ?
C11 C12 H12 . . 120.7 ?
C13 C12 H12 . . 120.7 ?
C12 C13 C8 . . 120.4(4) ?
C12 C13 C14 . . 129.9(4) ?
C8 C13 C14 . . 109.8(3) ?
C13 C14 N2 . . 107.9(3) ?
C13 C14 C17 . . 104.2(3) ?
N2 C14 C17 . . 111.6(3) ?
C13 C14 C15 . . 117.9(3) ?
N2 C14 C15 . . 108.0(3) ?
C17 C14 C15 . . 107.3(3) ?
N00 C15 C21 . . 113.8(3) ?
N00 C15 C14 . . 102.0(3) ?
C21 C15 C14 . . 120.1(3) ?
N00 C15 H15 . . 106.7 ?
C21 C15 H15 . . 106.7 ?
C14 C15 H15 . . 106.7 ?
C18 C16 N00 . . 110.3(3) ?
C18 C16 C19 . . 110.1(3) ?
N00 C16 C19 . . 109.1(3) ?
C18 C16 C17 . . 115.3(3) ?
N00 C16 C17 . . 103.0(3) ?
C19 C16 C17 . . 108.8(3) ?
N1 C17 C14 . . 106.0(3) ?
N1 C17 C16 . . 111.7(3) ?
C14 C17 C16 . . 106.6(3) ?
N1 C17 H17 . . 110.8 ?
C14 C17 H17 . . 110.8 ?
C16 C17 H17 . . 110.8 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O5 C19 O6 . . 125.2(4) ?
O5 C19 C16 . . 123.0(4) ?
O6 C19 C16 . . 111.8(3) ?
O6 C20 H20A . . 109.5 ?
O6 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
O6 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C27 . . 118.5(3) ?
C22 C21 C15 . . 117.0(3) ?
C27 C21 C15 . . 124.5(3) ?
C21 C22 C23 . . 121.4(4) ?
C21 C22 H22 . . 119.3 ?
C23 C22 H22 . . 119.3 ?
C24 C23 C22 . . 119.5(4) ?
C24 C23 H23 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
C23 C24 O7 . . 124.3(3) ?
C23 C24 C26 . . 119.9(3) ?
O7 C24 C26 . . 115.8(3) ?
O7 C25 H25A . . 109.5 ?
O7 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
O7 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C27 C26 C24 . . 120.1(4) ?
C27 C26 H26 . . 119.9 ?
C24 C26 H26 . . 119.9 ?
C26 C27 C21 . . 120.6(4) ?
C26 C27 H27 . . 119.7 ?
C21 C27 H27 . . 119.7 ?
C15 N00 C16 . . 109.3(3) ?
C15 N00 H00A . . 109.8 ?
C16 N00 H00A . . 109.8 ?
C15 N00 H00B . . 109.8 ?
C16 N00 H00B . . 109.8 ?
H00A N00 H00B . . 108.3 ?
C8 N1 C17 . . 109.0(3) ?
C8 N1 S1 . . 119.8(2) ?
C17 N1 S1 . . 117.8(2) ?
O4 N2 O3 . . 124.1(3) ?
O4 N2 C14 . . 116.8(3) ?
O3 N2 C14 . . 118.5(3) ?
C19 O6 C20 . . 115.4(3) ?
C24 O7 C25 . . 116.2(3) ?




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and dichloromethane'
