# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1905587'
loop_
_audit_author_name
_audit_author_address
'Krishna Pada Bhabak'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        'Compound 7m'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N2 O4 S'
_chemical_formula_sum            'C14 H12 N2 O4 S'
_chemical_formula_weight         304.32

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   7.5711(4)
_cell_length_b                   14.0965(8)
_cell_length_c                   13.1401(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.629(5)
_cell_angle_gamma                90
_cell_volume                     1402.31(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1298
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      28.8

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.248
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  2.9
_exptl_absorpt_correction_T_max  28.8
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2814
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.890
_diffrn_reflns_theta_max         28.819
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1577
_reflns_number_gt                1298
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0379P)²+1.0518P] 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_number_reflns         1577
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
S1 S 0.000000 0.55467(5) 0.250000 0.0496(2) Uani 1 2 d S T P . .
O2 O 0.2148(2) 0.48906(11) 0.44236(14) 0.0742(5) Uani 1 1 d . . . . .
N1 N 0.3453(2) 0.52359(12) 0.40237(13) 0.0523(4) Uani 1 1 d . . . . .
C1 C 0.1986(2) 0.67914(12) 0.36932(12) 0.0339(4) Uani 1 1 d . . . . .
C2 C 0.3521(2) 0.62702(12) 0.38805(12) 0.0361(4) Uani 1 1 d . . . . .
O1 O 0.4724(3) 0.47716(13) 0.37694(16) 0.0906(6) Uani 1 1 d . . . . .
C7 C 0.0165(2) 0.63659(14) 0.35554(14) 0.0433(4) Uani 1 1 d . . . . .
H7A H -0.067994 0.687455 0.345033 0.052 Uiso 1 1 calc R U . . .
H7B H -0.015200 0.603671 0.417533 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2205(3) 0.77669(13) 0.36021(13) 0.0462(5) Uani 1 1 d . . . . .
H6 H 0.122512 0.814575 0.346609 0.055 Uiso 1 1 calc R U . . .
C3 C 0.5177(2) 0.66819(15) 0.39699(15) 0.0496(5) Uani 1 1 d . . . . .
H3 H 0.617231 0.630761 0.408143 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3854(3) 0.81880(15) 0.37096(15) 0.0587(6) Uani 1 1 d . . . . .
H5 H 0.395701 0.884356 0.365728 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5331(3) 0.76509(17) 0.38917(16) 0.0578(6) Uani 1 1 d . . . . .
H4 H 0.643010 0.793957 0.396199 0.069 Uiso 1 1 calc R U . . .


_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
S1 C7 1.8079(19) . ?
S1 C7 1.8079(19) 2 ?
O2 N1 1.225(2) . ?
N1 O1 1.214(2) . ?
N1 C2 1.471(2) . ?
C1 C6 1.390(2) . ?
C1 C2 1.394(2) . ?
C1 C7 1.513(2) . ?
C2 C3 1.386(2) . ?
C6 C5 1.388(3) . ?
C3 C4 1.375(3) . ?
C5 C4 1.369(3) . ?

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
C7 S1 C7 100.61(13) . 2 ?
O1 N1 O2 123.33(19) . . ?
O1 N1 C2 118.04(19) . . ?
O2 N1 C2 118.58(17) . . ?
C6 C1 C2 115.88(17) . . ?
C6 C1 C7 119.42(17) . . ?
C2 C1 C7 124.67(16) . . ?
C3 C2 C1 123.09(17) . . ?
C3 C2 N1 115.94(16) . . ?
C1 C2 N1 120.96(15) . . ?
C1 C7 S1 113.61(12) . . ?
C5 C6 C1 121.47(19) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C5 C6 120.87(19) . . ?
C5 C4 C3 119.53(19) . . ?

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 -0.2(2) . . . . ?
C7 C1 C2 C3 177.83(16) . . . . ?
C6 C1 C2 N1 178.07(16) . . . . ?
C7 C1 C2 N1 -3.9(3) . . . . ?
O1 N1 C2 C3 -31.6(3) . . . . ?
O2 N1 C2 C3 145.94(18) . . . . ?
O1 N1 C2 C1 149.99(19) . . . . ?
O2 N1 C2 C1 -32.5(3) . . . . ?
C6 C1 C7 S1 118.12(16) . . . . ?
C2 C1 C7 S1 -59.9(2) . . . . ?
C7 S1 C7 C1 -78.48(13) 2 . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C7 C1 C6 C5 -179.18(16) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
N1 C2 C3 C4 -177.05(17) . . . . ?
C1 C6 C5 C4 1.2(3) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.039


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1905588'
loop_
_audit_author_name
_audit_author_address
'Krishna Pada Bhabak'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        'Compound 5m'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N2 O4 S3'
_chemical_formula_sum            'C14 H12 N2 O4 S3'
_chemical_formula_weight         368.44

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   4.6759(12)
_cell_length_b                   14.355(4)
_cell_length_c                   12.253(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.12(2)
_cell_angle_gamma                90
_cell_volume                     822.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1496
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      26.4

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.470
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  1.7
_exptl_absorpt_correction_T_max  26.4
_exptl_absorpt_process_details   SADABS
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5998
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.662
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.890
_reflns_number_total             2856
_reflns_number_gt                1496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.668
_reflns_Friedel_fraction_max     0.707
_reflns_Friedel_fraction_full    0.770

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_publication_material  'WinGx publication routines'
_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)+(0.0600P)²] 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 x determined using 462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2856
_refine_ls_number_parameters     208
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_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
S2 S 0.3092(3) 0.4579(3) 0.25003(15) 0.0765(5) Uani 1 1 d . . . . .
S3 S 0.0518(5) 0.34483(16) 0.24696(16) 0.0837(8) Uani 1 1 d . . . . .
S1 S 0.0515(5) 0.57105(16) 0.25292(16) 0.0835(7) Uani 1 1 d . . . . .
C6 C 0.1203(14) 0.5942(5) 0.4766(6) 0.0651(19) Uani 1 1 d . . . . .
C13 C 0.1203(14) 0.3225(5) 0.0235(6) 0.0661(19) Uani 1 1 d . . . . .
C1 C 0.2238(15) 0.6818(7) 0.5005(7) 0.070(2) Uani 1 1 d . . . . .
C8 C 0.2243(15) 0.2342(6) 0.0004(6) 0.0648(18) Uani 1 1 d . . . . .
C9 C 0.4197(18) 0.2177(7) -0.0816(8) 0.086(3) Uani 1 1 d . . . . .
H9 H 0.480477 0.157184 -0.095794 0.104 Uiso 1 1 calc R U . . .
C5 C 0.230(2) 0.5218(6) 0.5400(9) 0.092(3) Uani 1 1 d . . . . .
H5 H 0.167452 0.461252 0.527754 0.110 Uiso 1 1 calc R U . . .
C2 C 0.424(2) 0.6964(9) 0.5828(9) 0.097(3) Uani 1 1 d . . . . .
H2 H 0.491654 0.756291 0.596391 0.116 Uiso 1 1 calc R U . . .
N2 N 0.1356(19) 0.1528(6) 0.0611(8) 0.100(2) Uani 1 1 d . . . . .
C12 C 0.231(2) 0.3951(6) -0.0401(8) 0.095(3) Uani 1 1 d . . . . .
H12 H 0.171562 0.456017 -0.027298 0.114 Uiso 1 1 calc R U . . .
C11 C 0.429(3) 0.3770(10) -0.1224(9) 0.126(4) Uani 1 1 d . . . . .
H11 H 0.498443 0.425483 -0.165249 0.151 Uiso 1 1 calc R U . . .
C3 C 0.519(2) 0.6266(14) 0.6409(10) 0.125(4) Uani 1 1 d . . . . .
H3 H 0.648048 0.637746 0.697235 0.150 Uiso 1 1 calc R U . . .
C4 C 0.431(3) 0.5383(10) 0.6206(11) 0.120(4) Uani 1 1 d . . . . .
H4 H 0.506125 0.489038 0.660812 0.144 Uiso 1 1 calc R U . . .
C10 C 0.521(2) 0.2879(13) -0.1399(9) 0.116(4) Uani 1 1 d . . . . .
H10 H 0.656288 0.276380 -0.193724 0.140 Uiso 1 1 calc R U . . .
N1 N 0.135(2) 0.7647(6) 0.4388(8) 0.098(2) Uani 1 1 d . . . . .
O2 O -0.056(3) 0.7607(7) 0.3780(9) 0.175(4) Uani 1 1 d . . . . .
O3 O -0.057(3) 0.1571(7) 0.1227(9) 0.182(4) Uani 1 1 d . . . . .
O1 O 0.257(2) 0.8347(7) 0.4529(11) 0.214(5) Uani 1 1 d . . . . .
O4 O 0.253(2) 0.0822(6) 0.0457(10) 0.208(5) Uani 1 1 d . . . . .
C7 C -0.0931(15) 0.5703(6) 0.3909(6) 0.084(2) Uani 1 1 d . . . . .
H7A H -0.249876 0.614493 0.394622 0.101 Uiso 1 1 calc R U . . .
H7B H -0.170137 0.508975 0.406120 0.101 Uiso 1 1 calc R U . . .
C14 C -0.0911(16) 0.3458(6) 0.1098(6) 0.084(2) Uani 1 1 d . . . . .
H14A H -0.247752 0.301655 0.105796 0.101 Uiso 1 1 calc R U . . .
H14B H -0.168787 0.407214 0.094934 0.101 Uiso 1 1 calc R U . . .


_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
S2 S3 2.021(4) . ?
S2 S1 2.023(4) . ?
S3 C14 1.807(8) . ?
S1 C7 1.822(8) . ?
C6 C1 1.379(10) . ?
C6 C5 1.395(12) . ?
C6 C7 1.487(10) . ?
C13 C8 1.388(10) . ?
C13 C12 1.401(11) . ?
C13 C14 1.487(10) . ?
C1 C2 1.391(12) . ?
C1 N1 1.470(12) . ?
C8 C9 1.380(11) . ?
C8 N2 1.446(11) . ?
C9 C10 1.324(15) . ?
C9 H9 0.9300 . ?
C5 C4 1.382(15) . ?
C5 H5 0.9300 . ?
C2 C3 1.306(15) . ?
C2 H2 0.9300 . ?
N2 O4 1.168(10) . ?
N2 O3 1.176(9) . ?
C12 C11 1.396(15) . ?
C12 H12 0.9300 . ?
C11 C10 1.367(17) . ?
C11 H11 0.9300 . ?
C3 C4 1.355(17) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
N1 O2 1.160(10) . ?
N1 O1 1.168(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 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
S3 S2 S1 106.89(9) . . ?
C14 S3 S2 103.3(3) . . ?
C7 S1 S2 103.5(3) . . ?
C1 C6 C5 115.6(8) . . ?
C1 C6 C7 126.5(8) . . ?
C5 C6 C7 117.9(8) . . ?
C8 C13 C12 115.9(8) . . ?
C8 C13 C14 125.8(7) . . ?
C12 C13 C14 118.3(7) . . ?
C6 C1 C2 121.8(10) . . ?
C6 C1 N1 122.0(8) . . ?
C2 C1 N1 116.2(11) . . ?
C9 C8 C13 122.6(9) . . ?
C9 C8 N2 115.3(9) . . ?
C13 C8 N2 122.1(7) . . ?
C10 C9 C8 120.0(10) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C5 C6 121.3(9) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C3 C2 C1 120.4(12) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
O4 N2 O3 120.6(11) . . ?
O4 N2 C8 118.8(10) . . ?
O3 N2 C8 120.5(9) . . ?
C11 C12 C13 120.7(9) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C10 C11 C12 119.8(10) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C2 C3 C4 121.1(13) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.7(11) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C9 C10 C11 121.0(11) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
O2 N1 O1 120.8(11) . . ?
O2 N1 C1 120.4(9) . . ?
O1 N1 C1 118.8(11) . . ?
C6 C7 S1 113.8(5) . . ?
C6 C7 H7A 108.8 . . ?
S1 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
S1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C13 C14 S3 114.5(5) . . ?
C13 C14 H14A 108.6 . . ?
S3 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
S3 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?

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
C5 C6 C1 C2 -0.1(10) . . . . ?
C7 C6 C1 C2 -179.9(6) . . . . ?
C5 C6 C1 N1 178.2(6) . . . . ?
C7 C6 C1 N1 -1.7(10) . . . . ?
C12 C13 C8 C9 -1.4(11) . . . . ?
C14 C13 C8 C9 179.6(7) . . . . ?
C12 C13 C8 N2 178.4(6) . . . . ?
C14 C13 C8 N2 -0.6(11) . . . . ?
C13 C8 C9 C10 1.7(13) . . . . ?
N2 C8 C9 C10 -178.1(8) . . . . ?
C1 C6 C5 C4 -0.4(11) . . . . ?
C7 C6 C5 C4 179.5(7) . . . . ?
C6 C1 C2 C3 -0.7(13) . . . . ?
N1 C1 C2 C3 -179.1(8) . . . . ?
C9 C8 N2 O4 7.9(13) . . . . ?
C13 C8 N2 O4 -171.9(10) . . . . ?
C9 C8 N2 O3 -170.0(11) . . . . ?
C13 C8 N2 O3 10.2(14) . . . . ?
C8 C13 C12 C11 1.2(11) . . . . ?
C14 C13 C12 C11 -179.8(8) . . . . ?
C13 C12 C11 C10 -1.3(15) . . . . ?
C1 C2 C3 C4 2.1(16) . . . . ?
C2 C3 C4 C5 -2.6(17) . . . . ?
C6 C5 C4 C3 1.7(14) . . . . ?
C8 C9 C10 C11 -1.7(16) . . . . ?
C12 C11 C10 C9 1.5(17) . . . . ?
C6 C1 N1 O2 10.8(13) . . . . ?
C2 C1 N1 O2 -170.8(10) . . . . ?
C6 C1 N1 O1 -169.9(10) . . . . ?
C2 C1 N1 O1 8.5(13) . . . . ?
C1 C6 C7 S1 75.9(8) . . . . ?
C5 C6 C7 S1 -103.9(7) . . . . ?
S2 S1 C7 C6 70.6(6) . . . . ?
C8 C13 C14 S3 75.2(9) . . . . ?
C12 C13 C14 S3 -103.7(8) . . . . ?
S2 S3 C14 C13 70.3(6) . . . . ?

_refine_diff_density_max         0.173
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.039


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DIchloromethane and Methanol'
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1905589'
loop_
_audit_author_name
_audit_author_address
'Krishna Pada Bhabak'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        'Compound 6m'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N2 O4 S2'
_chemical_formula_sum            'C14 H12 N2 O4 S2'
_chemical_formula_weight         336.38

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'
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'
H H 0.0000 0.0000 '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                   13.6592(5)
_cell_length_b                   7.8745(3)
_cell_length_c                   14.1331(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.026(2)
_cell_angle_gamma                90
_cell_volume                     1501.32(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2788
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      28.4

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.373
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  1.9
_exptl_absorpt_correction_T_max  28.4
_exptl_absorpt_process_details   SADABS
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18795
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.928
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3722
_reflns_number_gt                2788
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_publication_material  'WinGx publication routines'
_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)+(0.0548P)²+0.3326P] 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_number_reflns         3722
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
S1 S 0.29610(4) 0.10506(6) 0.11823(4) 0.04989(15) Uani 1 1 d . . . . .
S2 S 0.23030(4) 0.25323(7) 0.20654(3) 0.05263(16) Uani 1 1 d . . . . .
C8 C 0.07390(13) 0.3252(2) 0.06028(13) 0.0419(4) Uani 1 1 d . . . . .
C14 C 0.15533(14) 0.4044(2) 0.12880(15) 0.0501(4) Uani 1 1 d . . . . .
H14A H 0.126598 0.485229 0.168388 0.060 Uiso 1 1 calc R U . . .
H14B H 0.198208 0.466994 0.092652 0.060 Uiso 1 1 calc R U . . .
C1 C 0.38622(13) 0.3699(2) 0.03578(14) 0.0444(4) Uani 1 1 d . . . . .
C2 C 0.34847(13) 0.3581(2) -0.06073(13) 0.0432(4) Uani 1 1 d . . . . .
C3 C 0.32309(15) 0.4972(3) -0.11801(16) 0.0561(5) Uani 1 1 d . . . . .
H3 H 0.296994 0.483493 -0.182389 0.067 Uiso 1 1 calc R U . . .
C7 C 0.40727(15) 0.2222(3) 0.10252(16) 0.0565(5) Uani 1 1 d . . . . .
H7A H 0.439355 0.263047 0.164432 0.068 Uiso 1 1 calc R U . . .
H7B H 0.452922 0.145828 0.077799 0.068 Uiso 1 1 calc R U . . .
C6 C 0.39784(16) 0.5338(3) 0.07196(17) 0.0611(6) Uani 1 1 d . . . . .
H6 H 0.422370 0.549075 0.136587 0.073 Uiso 1 1 calc R U . . .
C9 C -0.01155(14) 0.2533(2) 0.08398(15) 0.0495(5) Uani 1 1 d . . . . .
C5 C 0.37426(19) 0.6740(3) 0.0154(2) 0.0744(8) Uani 1 1 d . . . . .
H5 H 0.384045 0.781942 0.041868 0.089 Uiso 1 1 calc R U . . .
C4 C 0.33673(18) 0.6567(3) -0.0790(2) 0.0716(7) Uani 1 1 d . . . . .
H4 H 0.320419 0.752190 -0.116945 0.086 Uiso 1 1 calc R U . . .
C10 C -0.08267(16) 0.1770(3) 0.0173(2) 0.0679(6) Uani 1 1 d . . . . .
H10 H -0.138912 0.129225 0.035960 0.081 Uiso 1 1 calc R U . . .
C11 C -0.06938(19) 0.1726(3) -0.0762(2) 0.0754(7) Uani 1 1 d . . . . .
H11 H -0.117198 0.123102 -0.122010 0.090 Uiso 1 1 calc R U . . .
C13 C 0.08474(16) 0.3160(3) -0.03513(15) 0.0548(5) Uani 1 1 d . . . . .
H13 H 0.141196 0.361705 -0.054429 0.066 Uiso 1 1 calc R U . . .
C12 C 0.0140(2) 0.2406(3) -0.10254(18) 0.0723(7) Uani 1 1 d . . . . .
H12 H 0.023321 0.236322 -0.166291 0.087 Uiso 1 1 calc R U . . .
N1 N 0.33272(15) 0.1915(2) -0.10692(14) 0.0600(5) Uani 1 1 d . . . . .
N2 N -0.02973(17) 0.2532(3) 0.18333(19) 0.0773(6) Uani 1 1 d . . . . .
O1 O 0.38964(16) 0.0768(2) -0.07998(14) 0.0881(6) Uani 1 1 d . . . . .
O2 O 0.26274(16) 0.1773(3) -0.17084(15) 0.0992(7) Uani 1 1 d . . . . .
O4 O 0.0028(2) 0.3622(4) 0.23728(17) 0.1246(9) Uani 1 1 d . . . . .
O3 O -0.0740(3) 0.1366(4) 0.2099(2) 0.1640(13) 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
S1 C7 1.820(2) . ?
S1 S2 2.0196(7) . ?
S2 C14 1.8222(19) . ?
C8 C13 1.381(3) . ?
C8 C9 1.385(3) . ?
C8 C14 1.492(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.388(3) . ?
C1 C7 1.497(3) . ?
C2 C3 1.374(3) . ?
C2 N1 1.466(2) . ?
C3 C4 1.372(3) . ?
C6 C5 1.371(4) . ?
C9 C10 1.381(3) . ?
C9 N2 1.464(3) . ?
C5 C4 1.359(4) . ?
C10 C11 1.362(4) . ?
C11 C12 1.363(4) . ?
C13 C12 1.380(3) . ?
N1 O2 1.213(3) . ?
N1 O1 1.213(3) . ?
N2 O4 1.187(3) . ?
N2 O3 1.191(3) . ?

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
C7 S1 S2 104.08(8) . . ?
C14 S2 S1 105.50(7) . . ?
C13 C8 C9 115.99(18) . . ?
C13 C8 C14 118.19(17) . . ?
C9 C8 C14 125.78(18) . . ?
C8 C14 S2 114.17(13) . . ?
C2 C1 C6 115.42(18) . . ?
C2 C1 C7 125.01(17) . . ?
C6 C1 C7 119.41(19) . . ?
C3 C2 C1 123.19(17) . . ?
C3 C2 N1 116.45(18) . . ?
C1 C2 N1 120.35(16) . . ?
C4 C3 C2 119.2(2) . . ?
C1 C7 S1 112.91(13) . . ?
C5 C6 C1 122.1(2) . . ?
C10 C9 C8 122.8(2) . . ?
C10 C9 N2 116.6(2) . . ?
C8 C9 N2 120.58(19) . . ?
C4 C5 C6 120.6(2) . . ?
C5 C4 C3 119.5(2) . . ?
C11 C10 C9 119.1(2) . . ?
C10 C11 C12 120.0(2) . . ?
C12 C13 C8 121.7(2) . . ?
C11 C12 C13 120.3(2) . . ?
O2 N1 O1 123.8(2) . . ?
O2 N1 C2 117.2(2) . . ?
O1 N1 C2 119.0(2) . . ?
O4 N2 O3 120.8(3) . . ?
O4 N2 C9 120.8(2) . . ?
O3 N2 C9 118.3(3) . . ?

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
C13 C8 C14 S2 -106.22(18) . . . . ?
C9 C8 C14 S2 71.3(2) . . . . ?
S1 S2 C14 C8 63.42(15) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C7 C1 C2 C3 174.87(17) . . . . ?
C6 C1 C2 N1 -179.85(17) . . . . ?
C7 C1 C2 N1 -4.6(3) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
N1 C2 C3 C4 -179.57(18) . . . . ?
C2 C1 C7 S1 -64.4(2) . . . . ?
C6 C1 C7 S1 110.76(19) . . . . ?
S2 S1 C7 C1 -76.12(15) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C7 C1 C6 C5 -176.17(19) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
C14 C8 C9 C10 -177.81(18) . . . . ?
C13 C8 C9 N2 178.86(18) . . . . ?
C14 C8 C9 N2 1.3(3) . . . . ?
C1 C6 C5 C4 1.1(3) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
N2 C9 C10 C11 -179.6(2) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C9 C8 C13 C12 0.5(3) . . . . ?
C14 C8 C13 C12 178.27(19) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C8 C13 C12 C11 0.0(3) . . . . ?
C3 C2 N1 O2 -33.3(3) . . . . ?
C1 C2 N1 O2 146.2(2) . . . . ?
C3 C2 N1 O1 146.4(2) . . . . ?
C1 C2 N1 O1 -34.1(3) . . . . ?
C10 C9 N2 O4 -151.7(3) . . . . ?
C8 C9 N2 O4 29.1(3) . . . . ?
C10 C9 N2 O3 31.8(4) . . . . ?
C8 C9 N2 O3 -147.4(3) . . . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
