# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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 
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data_tcd504
_database_code_depnum_ccdc_archive 'CCDC 1481218'
_audit_update_record             
;
2016-05-21 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_date             2016-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Br N O5 S'
_chemical_formula_sum            'C18 H16 Br N O5 S'
_chemical_formula_weight         438.29
_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'
Br Br -0.6763 1.2805 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9592(4)
_cell_length_b                   13.9166(6)
_cell_length_c                   14.1101(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.4338(13)
_cell_angle_gamma                90
_cell_volume                     1757.68(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.02
_cell_measurement_theta_min      4.46
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    4.572
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0871 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.092
_diffrn_reflns_theta_min         4.464
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'DUO Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3191
_reflns_number_total             3303
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 3 (Bruker, 2015) '
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'XP (Bruker, 2008-2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+2.2203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0773
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C17(H17), C18(H18), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br1 Br 0.98888(3) 0.66190(2) 0.62544(2) 0.02358(10) Uani 1 1 d . . . . .
C2 C 0.5506(2) 0.50709(15) 0.19189(14) 0.0174(4) Uani 1 1 d . . . . .
C4 C 0.4308(2) 0.56553(15) 0.23312(14) 0.0172(4) Uani 1 1 d . . . . .
C5 C 0.3032(2) 0.51838(16) 0.26255(15) 0.0202(4) Uani 1 1 d . . . . .
H5 H 0.2985 0.4502 0.2615 0.024 Uiso 1 1 calc R . . . .
C6 C 0.1836(2) 0.57120(17) 0.29329(16) 0.0233(5) Uani 1 1 d . . . . .
H6 H 0.0963 0.5393 0.3127 0.028 Uiso 1 1 calc R . . . .
C7 C 0.1913(3) 0.67081(17) 0.29577(16) 0.0234(5) Uani 1 1 d . . . . .
H7 H 0.1089 0.7068 0.3167 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3185(2) 0.71812(16) 0.26784(15) 0.0204(4) Uani 1 1 d . . . . .
H8 H 0.3232 0.7863 0.2701 0.024 Uiso 1 1 calc R . . . .
C9 C 0.4388(2) 0.66589(14) 0.23660(15) 0.0164(4) Uani 1 1 d . . . . .
C10 C 0.5757(2) 0.71579(14) 0.20121(14) 0.0160(4) Uani 1 1 d . . . . .
H10 H 0.5923 0.7762 0.2385 0.019 Uiso 1 1 calc R . . . .
C11 C 0.5428(2) 0.74247(15) 0.09812(15) 0.0179(4) Uani 1 1 d . . . . .
C14 C 0.4322(3) 0.8591(2) -0.00272(19) 0.0398(7) Uani 1 1 d . . . . .
H14A H 0.5128 0.8513 -0.0470 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.4004 0.9264 -0.0022 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.3475 0.8183 -0.0229 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.7153(2) 0.65251(14) 0.21442(15) 0.0156(4) Uani 1 1 d . . . . .
H15 H 0.7947 0.6811 0.1755 0.019 Uiso 1 1 calc R . . . .
C16 C 0.7739(2) 0.65190(14) 0.31726(15) 0.0154(4) Uani 1 1 d . . . . .
C17 C 0.8218(2) 0.73893(15) 0.35789(15) 0.0181(4) Uani 1 1 d . . . . .
H17 H 0.8118 0.7964 0.3218 0.022 Uiso 1 1 calc R . . . .
C18 C 0.8837(2) 0.74318(15) 0.44946(15) 0.0189(4) Uani 1 1 d . . . . .
H18 H 0.9170 0.8025 0.4761 0.023 Uiso 1 1 calc R . . . .
C19 C 0.8957(2) 0.65873(15) 0.50137(15) 0.0178(4) Uani 1 1 d . . . . .
C20 C 0.8450(2) 0.57210(15) 0.46424(16) 0.0204(4) Uani 1 1 d . . . . .
H20 H 0.8512 0.5153 0.5015 0.024 Uiso 1 1 calc R . . . .
C21 C 0.7848(2) 0.56906(15) 0.37197(15) 0.0181(4) Uani 1 1 d . . . . .
H21 H 0.7508 0.5096 0.3460 0.022 Uiso 1 1 calc R . . . .
C24 C 0.7294(2) 0.47085(17) 0.00674(15) 0.0226(4) Uani 1 1 d . . . . .
H24A H 0.8023 0.4439 -0.0358 0.034 Uiso 1 1 calc GR . . . .
H24B H 0.6869 0.5299 -0.0210 0.034 Uiso 1 1 calc GR . . . .
H24C H 0.6494 0.4241 0.0156 0.034 Uiso 1 1 calc GR . . . .
N1 N 0.68478(18) 0.55425(12) 0.17778(12) 0.0150(3) Uani 1 1 d . . . . .
O3 O 0.53134(16) 0.42379(10) 0.16800(11) 0.0206(3) Uani 1 1 d . . . . .
O12 O 0.56059(19) 0.69078(12) 0.03146(11) 0.0268(4) Uani 1 1 d . . . . .
O13 O 0.4856(2) 0.83123(11) 0.09187(12) 0.0277(4) Uani 1 1 d . . . . .
O22 O 0.93107(16) 0.56848(10) 0.10404(10) 0.0195(3) Uani 1 1 d . . . . .
O23 O 0.86075(17) 0.41054(11) 0.16578(11) 0.0220(3) Uani 1 1 d . . . . .
S1 S 0.81858(5) 0.49718(3) 0.11707(3) 0.01570(12) 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
Br1 C19 1.908(2) . ?
C2 C4 1.485(3) . ?
C2 N1 1.391(3) . ?
C2 O3 1.218(3) . ?
C4 C5 1.396(3) . ?
C4 C9 1.399(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 C10 1.513(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.518(3) . ?
C10 C15 1.534(3) . ?
C11 O12 1.200(3) . ?
C11 O13 1.339(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 O13 1.451(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.522(3) . ?
C15 N1 1.483(2) . ?
C16 C17 1.400(3) . ?
C16 C21 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 S1 1.758(2) . ?
N1 S1 1.6996(17) . ?
O22 S1 1.4317(15) . ?
O23 S1 1.4307(16) . ?

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 C2 C4 116.17(17) . . ?
O3 C2 C4 122.25(19) . . ?
O3 C2 N1 121.52(19) . . ?
C5 C4 C2 118.26(19) . . ?
C5 C4 C9 120.00(19) . . ?
C9 C4 C2 121.58(18) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C10 119.17(18) . . ?
C8 C9 C4 119.66(19) . . ?
C8 C9 C10 121.09(18) . . ?
C9 C10 H10 108.5 . . ?
C9 C10 C11 107.51(16) . . ?
C9 C10 C15 111.39(16) . . ?
C11 C10 H10 108.5 . . ?
C11 C10 C15 112.41(16) . . ?
C15 C10 H10 108.5 . . ?
O12 C11 C10 125.26(19) . . ?
O12 C11 O13 124.4(2) . . ?
O13 C11 C10 110.32(18) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
C10 C15 H15 107.5 . . ?
C16 C15 C10 111.44(16) . . ?
C16 C15 H15 107.5 . . ?
N1 C15 C10 110.48(16) . . ?
N1 C15 H15 107.5 . . ?
N1 C15 C16 112.22(16) . . ?
C17 C16 C15 118.24(18) . . ?
C21 C16 C15 123.22(18) . . ?
C21 C16 C17 118.52(19) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.51(19) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.39(19) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 Br1 119.10(15) . . ?
C20 C19 Br1 119.45(16) . . ?
C20 C19 C18 121.4(2) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(2) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.76(19) . . ?
C20 C21 H21 119.6 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
C2 N1 C15 122.17(16) . . ?
C2 N1 S1 118.93(14) . . ?
C15 N1 S1 118.89(13) . . ?
C11 O13 C14 114.66(19) . . ?
N1 S1 C24 103.90(9) . . ?
O22 S1 C24 109.06(10) . . ?
O22 S1 N1 104.84(8) . . ?
O23 S1 C24 110.52(10) . . ?
O23 S1 N1 109.22(9) . . ?
O23 S1 O22 118.21(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 Br1 1.00 2.90 3.810(2) 151.9 4_575
C15 H15 O22 1.00 2.25 2.790(2) 112.4 .
C18 H18 O22 0.95 2.55 3.425(3) 154.0 4_576
C24 H24A O22 0.98 2.62 3.521(3) 153.1 3_765
C24 H24B O12 0.98 2.63 3.438(3) 140.0 .
C24 H24C O3 0.98 2.44 3.017(3) 117.4 .
C24 H24C O12 0.98 2.54 3.462(3) 157.5 3_665

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
Br1 C19 C20 C21 -176.41(16) . . . . ?
C2 C4 C5 C6 -174.15(19) . . . . ?
C2 C4 C9 C8 174.23(19) . . . . ?
C2 C4 C9 C10 -2.6(3) . . . . ?
C2 N1 S1 C24 57.97(17) . . . . ?
C2 N1 S1 O22 172.40(15) . . . . ?
C2 N1 S1 O23 -59.98(17) . . . . ?
C4 C2 N1 C15 8.7(3) . . . . ?
C4 C2 N1 S1 -171.59(14) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C4 C9 C10 C11 93.9(2) . . . . ?
C4 C9 C10 C15 -29.7(3) . . . . ?
C5 C4 C9 C8 -1.1(3) . . . . ?
C5 C4 C9 C10 -177.90(18) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 C4 0.2(3) . . . . ?
C7 C8 C9 C10 176.98(19) . . . . ?
C8 C9 C10 C11 -82.9(2) . . . . ?
C8 C9 C10 C15 153.56(19) . . . . ?
C9 C4 C5 C6 1.3(3) . . . . ?
C9 C10 C11 O12 -86.1(2) . . . . ?
C9 C10 C11 O13 91.8(2) . . . . ?
C9 C10 C15 C16 -76.8(2) . . . . ?
C9 C10 C15 N1 48.7(2) . . . . ?
C10 C11 O13 C14 -172.4(2) . . . . ?
C10 C15 C16 C17 -62.0(2) . . . . ?
C10 C15 C16 C21 119.4(2) . . . . ?
C10 C15 N1 C2 -40.5(2) . . . . ?
C10 C15 N1 S1 139.81(14) . . . . ?
C11 C10 C15 C16 162.50(16) . . . . ?
C11 C10 C15 N1 -72.0(2) . . . . ?
C15 C10 C11 O12 36.9(3) . . . . ?
C15 C10 C11 O13 -145.30(17) . . . . ?
C15 C16 C17 C18 -176.63(18) . . . . ?
C15 C16 C21 C20 177.31(19) . . . . ?
C15 N1 S1 C24 -122.36(16) . . . . ?
C15 N1 S1 O22 -7.92(17) . . . . ?
C15 N1 S1 O23 119.70(15) . . . . ?
C16 C15 N1 C2 84.5(2) . . . . ?
C16 C15 N1 S1 -95.16(18) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C16 C21 C20 -1.4(3) . . . . ?
C17 C18 C19 Br1 177.14(15) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C18 C19 C20 C21 2.0(3) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
C21 C16 C17 C18 2.1(3) . . . . ?
N1 C2 C4 C5 -170.01(18) . . . . ?
N1 C2 C4 C9 14.6(3) . . . . ?
N1 C15 C16 C17 173.54(17) . . . . ?
N1 C15 C16 C21 -5.1(3) . . . . ?
O3 C2 C4 C5 12.9(3) . . . . ?
O3 C2 C4 C9 -162.5(2) . . . . ?
O3 C2 N1 C15 -174.17(19) . . . . ?
O3 C2 N1 S1 5.5(3) . . . . ?
O12 C11 O13 C14 5.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'Mitegen holder in oil'
_olex2_submission_original_sample_id AGC-8-56
_olex2_submission_special_instructions 'No special instructions were received'

