# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_datam
_database_code_depnum_ccdc_archive 'CCDC 2042168'
loop_
_audit_author_name
_audit_author_address
'SUNIL VARUGHESE'
;CHEMICAL SCIENCE AND TECHNOLOGY DIVISION
India
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 Br N3 O2 S'
_chemical_formula_sum            'C26 H18 Br N3 O2 S'
_chemical_formula_weight         516.40
_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 0.0033 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'
Br Br -0.2901 2.4595 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.479(6)
_cell_length_b                   11.171(5)
_cell_length_c                   12.250(6)
_cell_angle_alpha                64.87(5)
_cell_angle_beta                 73.59(6)
_cell_angle_gamma                66.24(5)
_cell_volume                     1177.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_measurement_reflns_used    1309
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Jacobson, Unpublished Results'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9288
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.016
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Saturn 724+ HG'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2055
_reflns_number_total             4280
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Br1A)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 N22(H22), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C17(H17), C19(H19), C20(H20), C27(H27), C28(H28), C30(H30), C31(H31)
3.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S23 S 0.41495(15) 0.38233(13) 0.43787(11) 0.0580(4) Uani 1 1 d . . . . .
O24 O 0.3512(4) 0.2838(3) 0.4516(3) 0.0724(11) Uani 1 1 d . . . . .
O25 O 0.5015(4) 0.3500(3) 0.5262(3) 0.0663(10) Uani 1 1 d . . . . .
N1 N 0.3108(5) 0.9508(4) 0.3506(5) 0.0666(12) Uani 1 1 d . . . . .
N15 N 0.5168(7) 1.1193(6) 0.1015(6) 0.129(2) Uani 1 1 d . . . . .
N22 N 0.2883(4) 0.5301(4) 0.4413(3) 0.0530(11) Uani 1 1 d . . . . .
H22 H 0.287915 0.566271 0.491004 0.064 Uiso 1 1 calc R U . . .
C2 C 0.2238(5) 0.8668(4) 0.3947(5) 0.0549(13) Uani 1 1 d . . . . .
C3 C 0.1529(6) 0.8443(5) 0.5169(5) 0.0565(14) Uani 1 1 d . . . . .
C4 C 0.1840(6) 0.8951(5) 0.5909(5) 0.0681(15) Uani 1 1 d . . . . .
C5 C 0.2801(7) 0.9741(6) 0.5390(7) 0.0834(19) Uani 1 1 d . . . . .
H5 H 0.302086 1.006174 0.587842 0.100 Uiso 1 1 calc R U . . .
C6 C 0.3375(6) 1.0019(5) 0.4250(7) 0.0772(18) Uani 1 1 d . . . . .
H6 H 0.396374 1.056180 0.393325 0.093 Uiso 1 1 calc R U . . .
C7 C 0.0513(6) 0.7772(5) 0.5649(5) 0.0632(15) Uani 1 1 d . . . . .
H7 H 0.027397 0.745884 0.516681 0.076 Uiso 1 1 calc R U . . .
C8 C -0.0130(6) 0.7574(5) 0.6818(5) 0.0782(18) Uani 1 1 d . . . . .
H8 H -0.080518 0.712862 0.711785 0.094 Uiso 1 1 calc R U . . .
C9 C 0.0200(9) 0.8024(7) 0.7574(6) 0.098(2) Uani 1 1 d . . . . .
H9 H -0.022827 0.786030 0.837623 0.117 Uiso 1 1 calc R U . . .
C10 C 0.1168(8) 0.8710(7) 0.7109(7) 0.092(2) Uani 1 1 d . . . . .
H10 H 0.138558 0.902519 0.760261 0.110 Uiso 1 1 calc R U . . .
C11 C 0.3643(6) 0.9636(6) 0.2301(6) 0.0778(17) Uani 1 1 d . . . . .
C12 C 0.3161(6) 0.8885(5) 0.1985(5) 0.0729(17) Uani 1 1 d . . . . .
H12 H 0.337167 0.879568 0.122695 0.087 Uiso 1 1 calc R U . . .
C13 C 0.2299(6) 0.8269(5) 0.2976(5) 0.0567(14) Uani 1 1 d . . . . .
C14 C 0.4495(8) 1.0483(7) 0.1597(7) 0.104(2) Uani 1 1 d . . . . .
C16 C 0.1510(6) 0.7419(5) 0.2971(4) 0.0549(13) Uani 1 1 d . . . . .
C17 C 0.0462(6) 0.8063(6) 0.2233(5) 0.0731(16) Uani 1 1 d . . . . .
H17 H 0.028503 0.900129 0.174362 0.088 Uiso 1 1 calc R U . . .
C18 C -0.0326(6) 0.7340(7) 0.2208(6) 0.0826(18) Uani 1 1 d . . . . .
C19 C -0.0078(6) 0.5949(6) 0.2922(5) 0.0736(16) Uani 1 1 d . . . . .
H19 H -0.061765 0.546504 0.291426 0.088 Uiso 1 1 calc R U . . .
C20 C 0.0975(6) 0.5283(5) 0.3645(4) 0.0609(14) Uani 1 1 d . . . . .
H20 H 0.113713 0.434695 0.413555 0.073 Uiso 1 1 calc R U . . .
C21 C 0.1808(5) 0.5990(5) 0.3656(4) 0.0482(12) Uani 1 1 d . . . . .
C26 C 0.5139(6) 0.4202(5) 0.2933(4) 0.0574(14) Uani 1 1 d . . . . .
C27 C 0.5862(6) 0.5138(6) 0.2564(5) 0.0776(18) Uani 1 1 d . . . . .
H27 H 0.578510 0.560113 0.306845 0.093 Uiso 1 1 calc R U . . .
C28 C 0.6691(7) 0.5384(7) 0.1456(6) 0.090(2) Uani 1 1 d . . . . .
H28 H 0.716708 0.602022 0.121601 0.108 Uiso 1 1 calc R U . . .
C29 C 0.6833(7) 0.4710(8) 0.0695(5) 0.0866(19) Uani 1 1 d . . . . .
C30 C 0.6107(7) 0.3790(7) 0.1064(5) 0.0856(19) Uani 1 1 d . . . . .
H30 H 0.618561 0.333181 0.055515 0.103 Uiso 1 1 calc R U . . .
C31 C 0.5265(6) 0.3530(5) 0.2167(5) 0.0732(17) Uani 1 1 d . . . . .
H31 H 0.478128 0.290248 0.239755 0.088 Uiso 1 1 calc R U . . .
C32 C 0.7794(8) 0.4975(8) -0.0516(5) 0.135(3) Uani 1 1 d . . . . .
H32A H 0.787284 0.433523 -0.088209 0.203 Uiso 1 1 calc R U . . .
H32B H 0.870942 0.483822 -0.037999 0.203 Uiso 1 1 calc R U . . .
H32C H 0.740602 0.591734 -0.104933 0.203 Uiso 1 1 calc R U . . .
Br1 Br -0.1703(2) 0.83094(11) 0.1108(3) 0.1300(10) Uani 0.865(6) 1 d . . P A 1
Br1A Br -0.2194(8) 0.8205(8) 0.1873(11) 0.104(3) Uiso 0.135(6) 1 d . . P A 2


_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
S23 O24 1.435(3) . ?
S23 O25 1.443(3) . ?
S23 N22 1.658(4) . ?
S23 C26 1.752(5) . ?
N1 C2 1.408(6) . ?
N1 C6 1.396(6) . ?
N1 C11 1.390(7) . ?
N15 C14 1.149(7) . ?
N22 H22 0.8600 . ?
N22 C21 1.417(6) . ?
C2 C3 1.434(6) . ?
C2 C13 1.415(6) . ?
C3 C4 1.416(7) . ?
C3 C7 1.398(7) . ?
C4 C5 1.441(8) . ?
C4 C10 1.400(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.311(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.363(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(7) . ?
C11 C14 1.410(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(7) . ?
C13 C16 1.492(6) . ?
C16 C17 1.383(7) . ?
C16 C21 1.399(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(7) . ?
C18 C19 1.377(8) . ?
C18 Br1 1.916(6) . ?
C18 Br1A 1.877(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(6) . ?
C26 C27 1.384(7) . ?
C26 C31 1.382(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(8) . ?
C29 C30 1.371(8) . ?
C29 C32 1.526(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(7) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
O24 S23 O25 119.7(2) . . ?
O24 S23 N22 108.5(2) . . ?
O24 S23 C26 108.2(2) . . ?
O25 S23 N22 104.5(2) . . ?
O25 S23 C26 108.3(2) . . ?
N22 S23 C26 106.9(2) . . ?
C6 N1 C2 121.8(5) . . ?
C11 N1 C2 108.5(4) . . ?
C11 N1 C6 129.6(5) . . ?
S23 N22 H22 118.7 . . ?
C21 N22 S23 122.5(3) . . ?
C21 N22 H22 118.7 . . ?
N1 C2 C3 117.8(5) . . ?
N1 C2 C13 105.9(5) . . ?
C13 C2 C3 136.3(5) . . ?
C4 C3 C2 118.9(5) . . ?
C7 C3 C2 122.6(5) . . ?
C7 C3 C4 118.5(5) . . ?
C3 C4 C5 118.9(5) . . ?
C10 C4 C3 119.0(6) . . ?
C10 C4 C5 122.1(6) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(5) . . ?
C6 C5 H5 119.1 . . ?
N1 C6 H6 119.8 . . ?
C5 C6 N1 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C3 C7 H7 119.7 . . ?
C8 C7 C3 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.5(6) . . ?
C10 C9 H9 120.8 . . ?
C4 C10 H10 119.1 . . ?
C9 C10 C4 121.7(6) . . ?
C9 C10 H10 119.1 . . ?
N1 C11 C14 121.4(6) . . ?
C12 C11 N1 108.6(5) . . ?
C12 C11 C14 129.9(7) . . ?
C11 C12 H12 125.5 . . ?
C11 C12 C13 109.0(5) . . ?
C13 C12 H12 125.5 . . ?
C2 C13 C16 126.7(5) . . ?
C12 C13 C2 108.0(5) . . ?
C12 C13 C16 125.2(5) . . ?
N15 C14 C11 178.7(9) . . ?
C17 C16 C13 118.6(5) . . ?
C17 C16 C21 118.6(5) . . ?
C21 C16 C13 122.8(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 Br1 118.0(5) . . ?
C17 C18 Br1A 122.8(5) . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 Br1 121.7(5) . . ?
C19 C18 Br1A 111.0(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.1(5) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 N22 119.8(4) . . ?
C20 C21 N22 120.8(4) . . ?
C20 C21 C16 119.3(5) . . ?
C27 C26 S23 120.0(4) . . ?
C31 C26 S23 121.0(4) . . ?
C31 C26 C27 118.9(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C32 120.2(7) . . ?
C30 C29 C28 118.2(6) . . ?
C30 C29 C32 121.6(6) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(5) . . ?
C31 C30 H30 119.2 . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.9(5) . . ?
C30 C31 H31 120.1 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
S23 N22 C21 C16 -129.7(4) . . . . ?
S23 N22 C21 C20 54.6(6) . . . . ?
S23 C26 C27 C28 176.8(5) . . . . ?
S23 C26 C31 C30 -176.6(5) . . . . ?
O24 S23 N22 C21 -52.2(4) . . . . ?
O24 S23 C26 C27 179.7(5) . . . . ?
O24 S23 C26 C31 -3.3(5) . . . . ?
O25 S23 N22 C21 179.1(3) . . . . ?
O25 S23 C26 C27 -49.1(5) . . . . ?
O25 S23 C26 C31 127.8(4) . . . . ?
N1 C2 C3 C4 -6.1(7) . . . . ?
N1 C2 C3 C7 172.1(5) . . . . ?
N1 C2 C13 C12 -1.2(6) . . . . ?
N1 C2 C13 C16 -177.4(5) . . . . ?
N1 C11 C12 C13 0.4(7) . . . . ?
N22 S23 C26 C27 63.0(5) . . . . ?
N22 S23 C26 C31 -120.0(4) . . . . ?
C2 N1 C6 C5 -0.8(8) . . . . ?
C2 N1 C11 C12 -1.2(6) . . . . ?
C2 N1 C11 C14 176.6(6) . . . . ?
C2 C3 C4 C5 3.2(7) . . . . ?
C2 C3 C4 C10 -178.9(5) . . . . ?
C2 C3 C7 C8 179.7(5) . . . . ?
C2 C13 C16 C17 111.3(6) . . . . ?
C2 C13 C16 C21 -70.4(7) . . . . ?
C3 C2 C13 C12 177.7(5) . . . . ?
C3 C2 C13 C16 1.5(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C3 C4 C10 C9 -1.4(9) . . . . ?
C3 C7 C8 C9 -0.2(8) . . . . ?
C4 C3 C7 C8 -2.1(8) . . . . ?
C4 C5 C6 N1 -2.4(9) . . . . ?
C5 C4 C10 C9 176.5(6) . . . . ?
C6 N1 C2 C3 5.1(7) . . . . ?
C6 N1 C2 C13 -175.8(4) . . . . ?
C6 N1 C11 C12 175.8(5) . . . . ?
C6 N1 C11 C14 -6.4(9) . . . . ?
C7 C3 C4 C5 -175.1(5) . . . . ?
C7 C3 C4 C10 2.9(7) . . . . ?
C7 C8 C9 C10 1.7(9) . . . . ?
C8 C9 C10 C4 -0.9(10) . . . . ?
C10 C4 C5 C6 -176.7(6) . . . . ?
C11 N1 C2 C3 -177.7(4) . . . . ?
C11 N1 C2 C13 1.5(6) . . . . ?
C11 N1 C6 C5 -177.4(6) . . . . ?
C11 C12 C13 C2 0.5(6) . . . . ?
C11 C12 C13 C16 176.7(5) . . . . ?
C12 C13 C16 C17 -64.2(7) . . . . ?
C12 C13 C16 C21 114.1(6) . . . . ?
C13 C2 C3 C4 175.1(5) . . . . ?
C13 C2 C3 C7 -6.7(9) . . . . ?
C13 C16 C17 C18 -178.6(5) . . . . ?
C13 C16 C21 N22 1.3(7) . . . . ?
C13 C16 C21 C20 177.0(4) . . . . ?
C14 C11 C12 C13 -177.1(7) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C16 C17 C18 Br1 -177.7(4) . . . . ?
C16 C17 C18 Br1A 150.3(6) . . . . ?
C17 C16 C21 N22 179.5(4) . . . . ?
C17 C16 C21 C20 -4.7(7) . . . . ?
C17 C18 C19 C20 -1.0(9) . . . . ?
C18 C19 C20 C21 -0.8(8) . . . . ?
C19 C20 C21 N22 179.4(4) . . . . ?
C19 C20 C21 C16 3.7(7) . . . . ?
C21 C16 C17 C18 3.1(8) . . . . ?
C26 S23 N22 C21 64.4(4) . . . . ?
C26 C27 C28 C29 -0.4(10) . . . . ?
C27 C26 C31 C30 0.5(8) . . . . ?
C27 C28 C29 C30 0.8(10) . . . . ?
C27 C28 C29 C32 -178.3(6) . . . . ?
C28 C29 C30 C31 -0.5(10) . . . . ?
C29 C30 C31 C26 -0.1(10) . . . . ?
C31 C26 C27 C28 -0.2(9) . . . . ?
C32 C29 C30 C31 178.5(6) . . . . ?
Br1 C18 C19 C20 176.4(4) . . . . ?
Br1A C18 C19 C20 -154.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2042169'
loop_
_audit_author_name
_audit_author_address
'SUNIL VARUGHESE'
;CHEMICAL SCIENCE AND TECHNOLOGY DIVISION
India
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2021-01-22 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         'C50 H32 N2 O2 S2'
_chemical_formula_sum            'C50 H32 N2 O2 S2'
_chemical_formula_weight         756.89

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.230(9)
_cell_length_b                   14.373(8)
_cell_length_c                   18.320(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.462(15)
_cell_angle_gamma                90
_cell_volume                     3846(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1518
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.56

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.306
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.183
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            45854
_diffrn_reflns_av_unetI/netI     0.1817
_diffrn_reflns_av_R_equivalents  0.2127
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4764
_reflns_number_gt                2468
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0607P)²+0.0930P] 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_number_reflns         6764
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2278
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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 0.5188(4) 0.5768(3) 0.2194(3) 0.0528(14) Uani 1 1 d . . . . .
C2 C 0.5600(4) 0.5710(4) 0.1610(3) 0.0698(17) Uani 1 1 d . . . . .
H2 H 0.605437 0.613224 0.158729 0.084 Uiso 1 1 calc R U . . .
C3 C 0.5339(5) 0.5028(5) 0.1065(3) 0.0787(19) Uani 1 1 d . . . . .
H3 H 0.562375 0.498425 0.067998 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4658(5) 0.4412(4) 0.1088(3) 0.0779(19) Uani 1 1 d . . . . .
H4 H 0.447395 0.395590 0.071576 0.093 Uiso 1 1 calc R U . . .
C5 C 0.4244(4) 0.4477(4) 0.1679(3) 0.0652(16) Uani 1 1 d . . . . .
H5 H 0.378418 0.406101 0.169858 0.078 Uiso 1 1 calc R U . . .
C6 C 0.4515(4) 0.5157(4) 0.2234(3) 0.0512(14) Uani 1 1 d . . . . .
C7 C 0.4056(4) 0.5239(3) 0.2850(3) 0.0486(14) Uani 1 1 d . . . . .
C8 C 0.4195(4) 0.4724(3) 0.3520(3) 0.0491(14) Uani 1 1 d . . . . .
C9 C 0.4789(4) 0.3959(3) 0.3848(3) 0.0501(14) Uani 1 1 d . . . . .
C10 C 0.5425(4) 0.3578(4) 0.3508(3) 0.0707(17) Uani 1 1 d . . . . .
H10 H 0.546523 0.380998 0.304490 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5993(4) 0.2856(4) 0.3859(4) 0.090(2) Uani 1 1 d . . . . .
H11 H 0.641476 0.260777 0.363212 0.108 Uiso 1 1 calc R U . . .
C12 C 0.5934(5) 0.2506(4) 0.4547(4) 0.095(2) Uani 1 1 d . . . . .
H12 H 0.631608 0.202068 0.477902 0.114 Uiso 1 1 calc R U . . .
C13 C 0.5321(5) 0.2865(4) 0.4888(4) 0.086(2) Uani 1 1 d . . . . .
H13 H 0.528834 0.261756 0.534924 0.103 Uiso 1 1 calc R U . . .
C14 C 0.4743(4) 0.3595(4) 0.4559(3) 0.0618(16) Uani 1 1 d . . . . .
C15 C 0.4143(4) 0.4021(4) 0.4930(3) 0.0690(17) Uani 1 1 d . . . . .
H15 H 0.411633 0.378776 0.539645 0.083 Uiso 1 1 calc R U . . .
C16 C 0.3614(4) 0.4749(4) 0.4627(3) 0.0609(16) Uani 1 1 d . . . . .
H16 H 0.323173 0.501799 0.488398 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3170(4) 0.5860(3) 0.3538(3) 0.0530(14) Uani 1 1 d . . . . .
C18 C 0.2515(4) 0.6413(4) 0.3788(3) 0.0566(15) Uani 1 1 d . . . . .
C19 C 0.2224(4) 0.7307(4) 0.3375(3) 0.0552(15) Uani 1 1 d . . . . .
C20 C 0.1323(5) 0.7555(5) 0.3165(4) 0.089(2) Uani 1 1 d . . . . .
H20 H 0.089795 0.716077 0.328236 0.107 Uiso 1 1 calc R U . . .
C21 C 0.1025(5) 0.8371(6) 0.2785(4) 0.106(2) Uani 1 1 d . . . . .
H21 H 0.040553 0.852231 0.264102 0.127 Uiso 1 1 calc R U . . .
C22 C 0.1640(6) 0.8952(5) 0.2623(4) 0.096(2) Uani 1 1 d . . . . .
H22 H 0.144180 0.950429 0.236376 0.115 Uiso 1 1 calc R U . . .
C23 C 0.2549(6) 0.8739(4) 0.2833(4) 0.084(2) Uani 1 1 d . . . . .
H23 H 0.296689 0.914816 0.272292 0.101 Uiso 1 1 calc R U . . .
C24 C 0.2851(4) 0.7915(4) 0.3211(3) 0.0695(17) Uani 1 1 d . . . . .
H24 H 0.347107 0.776836 0.335392 0.083 Uiso 1 1 calc R U . . .
C25 C 0.3427(4) 0.5929(3) 0.2878(3) 0.0534(14) Uani 1 1 d . . . . .
H25 H 0.320894 0.637482 0.250213 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7548(4) 0.6477(3) 0.3334(3) 0.0472(14) Uani 1 1 d . . . . .
C27 C 0.7415(4) 0.5632(3) 0.3659(3) 0.0573(15) Uani 1 1 d . . . . .
H27 H 0.682629 0.542547 0.362464 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8166(5) 0.5101(4) 0.4032(3) 0.0742(19) Uani 1 1 d . . . . .
H28 H 0.808177 0.453259 0.424468 0.089 Uiso 1 1 calc R U . . .
C29 C 0.9041(5) 0.5413(4) 0.4090(3) 0.0766(19) Uani 1 1 d . . . . .
H29 H 0.954319 0.506043 0.435179 0.092 Uiso 1 1 calc R U . . .
C30 C 0.9173(4) 0.6244(4) 0.3761(3) 0.0645(16) Uani 1 1 d . . . . .
H30 H 0.976463 0.644292 0.379414 0.077 Uiso 1 1 calc R U . . .
C31 C 0.8428(4) 0.6788(3) 0.3380(3) 0.0504(14) Uani 1 1 d . . . . .
C32 C 0.8568(3) 0.7690(3) 0.3023(3) 0.0511(14) Uani 1 1 d . . . . .
C33 C 0.8799(3) 0.8539(4) 0.3400(3) 0.0577(15) Uani 1 1 d . . . . .
H33 H 0.889923 0.863078 0.391993 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8857(4) 0.9215(4) 0.2888(3) 0.0582(15) Uani 1 1 d . . . . .
C35 C 0.9195(4) 1.0179(4) 0.3006(4) 0.0674(17) Uani 1 1 d . . . . .
C36 C 0.9035(4) 1.0719(4) 0.3637(4) 0.0684(17) Uani 1 1 d . . . . .
C37 C 0.8309(5) 1.0563(4) 0.3928(4) 0.092(2) Uani 1 1 d . . . . .
H37 H 0.792137 1.006095 0.375346 0.110 Uiso 1 1 calc R U . . .
C38 C 0.8147(6) 1.1153(5) 0.4485(5) 0.119(3) Uani 1 1 d . . . . .
H38 H 0.765815 1.103930 0.468316 0.142 Uiso 1 1 calc R U . . .
C39 C 0.8718(7) 1.1902(6) 0.4739(5) 0.130(3) Uani 1 1 d . . . . .
H39 H 0.861770 1.228747 0.511522 0.156 Uiso 1 1 calc R U . . .
C40 C 0.9419(7) 1.2083(6) 0.4446(5) 0.142(3) Uani 1 1 d . . . . .
H40 H 0.979250 1.259799 0.461083 0.171 Uiso 1 1 calc R U . . .
C41 C 0.9581(5) 1.1489(5) 0.3894(4) 0.106(2) Uani 1 1 d . . . . .
H41 H 1.006668 1.161453 0.369429 0.127 Uiso 1 1 calc R U . . .
C42 C 0.8637(4) 0.9180(4) 0.1477(4) 0.0646(17) Uani 1 1 d . . . . .
H42 H 0.877520 0.980692 0.144804 0.077 Uiso 1 1 calc R U . . .
C43 C 0.8408(4) 0.8668(4) 0.0854(4) 0.0755(19) Uani 1 1 d . . . . .
H43 H 0.840088 0.893832 0.039173 0.091 Uiso 1 1 calc R U . . .
C44 C 0.8169(4) 0.7703(4) 0.0872(3) 0.0632(16) Uani 1 1 d . . . . .
C45 C 0.7897(4) 0.7173(5) 0.0198(3) 0.083(2) Uani 1 1 d . . . . .
H45 H 0.784245 0.745473 -0.026992 0.099 Uiso 1 1 calc R U . . .
C46 C 0.7715(5) 0.6252(5) 0.0231(4) 0.093(2) Uani 1 1 d . . . . .
H46 H 0.754003 0.590520 -0.021503 0.112 Uiso 1 1 calc R U . . .
C47 C 0.7788(4) 0.5821(4) 0.0930(4) 0.086(2) Uani 1 1 d . . . . .
H47 H 0.765967 0.519038 0.094665 0.103 Uiso 1 1 calc R U . . .
C48 C 0.8052(4) 0.6333(4) 0.1595(3) 0.0692(17) Uani 1 1 d . . . . .
H48 H 0.810937 0.604267 0.205975 0.083 Uiso 1 1 calc R U . . .
C49 C 0.8233(3) 0.7280(4) 0.1574(3) 0.0558(15) Uani 1 1 d . . . . .
C50 C 0.8481(3) 0.7843(3) 0.2255(3) 0.0508(14) Uani 1 1 d . . . . .
N1 N 0.3642(3) 0.5101(3) 0.3926(2) 0.0514(11) Uani 1 1 d . . . . .
N2 N 0.8670(3) 0.8781(3) 0.2180(3) 0.0546(12) Uani 1 1 d . . . . .
O1 O 0.2182(3) 0.6176(2) 0.4300(2) 0.0783(13) Uani 1 1 d . . . . .
O2 O 0.9576(3) 1.0531(3) 0.2570(3) 0.0981(15) Uani 1 1 d . . . . .
S1 S 0.54799(10) 0.66266(10) 0.29298(8) 0.0645(5) Uani 1 1 d . . . . .
S2 S 0.66471(10) 0.72264(9) 0.28316(8) 0.0630(5) 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 C6 1.367(6) . ?
C1 C2 1.388(7) . ?
C1 S1 1.789(5) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.491(6) . ?
C7 C25 1.391(6) . ?
C7 C8 1.397(6) . ?
C8 N1 1.381(6) . ?
C8 C9 1.443(6) . ?
C9 C10 1.401(7) . ?
C9 C14 1.424(7) . ?
C10 C11 1.387(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.423(7) . ?
C15 C16 1.340(6) . ?
C15 H15 0.9300 . ?
C16 N1 1.393(6) . ?
C16 H16 0.9300 . ?
C17 C25 1.375(6) . ?
C17 N1 1.387(6) . ?
C17 C18 1.449(7) . ?
C18 O1 1.235(6) . ?
C18 C19 1.493(7) . ?
C19 C20 1.364(7) . ?
C19 C24 1.388(7) . ?
C20 C21 1.374(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.350(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.392(6) . ?
C26 C27 1.393(6) . ?
C26 S2 1.781(5) . ?
C27 C28 1.384(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.495(6) . ?
C32 C50 1.391(6) . ?
C32 C33 1.397(6) . ?
C33 C34 1.371(6) . ?
C33 H33 0.9300 . ?
C34 N2 1.395(6) . ?
C34 C35 1.472(7) . ?
C35 O2 1.221(6) . ?
C35 C36 1.469(7) . ?
C36 C37 1.376(7) . ?
C36 C41 1.384(7) . ?
C37 C38 1.401(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.350(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.398(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.319(7) . ?
C42 N2 1.397(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.436(7) . ?
C43 H43 0.9300 . ?
C44 C49 1.401(7) . ?
C44 C45 1.409(7) . ?
C45 C46 1.357(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.397(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.391(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.446(7) . ?
C50 N2 1.393(6) . ?
S1 S2 2.029(2) . ?

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
C6 C1 C2 120.8(5) . . ?
C6 C1 S1 115.7(4) . . ?
C2 C1 S1 123.5(5) . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 119.0(5) . . ?
C1 C6 C7 120.6(5) . . ?
C5 C6 C7 120.4(5) . . ?
C25 C7 C8 106.3(5) . . ?
C25 C7 C6 124.0(5) . . ?
C8 C7 C6 129.6(5) . . ?
N1 C8 C7 107.6(5) . . ?
N1 C8 C9 118.8(5) . . ?
C7 C8 C9 133.6(5) . . ?
C10 C9 C14 118.9(5) . . ?
C10 C9 C8 123.0(5) . . ?
C14 C9 C8 118.2(5) . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.1(7) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 122.0(6) . . ?
C13 C14 C9 118.9(6) . . ?
C15 C14 C9 119.0(5) . . ?
C16 C15 C14 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 N1 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
N1 C16 H16 120.2 . . ?
C25 C17 N1 105.8(5) . . ?
C25 C17 C18 129.1(5) . . ?
N1 C17 C18 125.0(5) . . ?
O1 C18 C17 123.8(5) . . ?
O1 C18 C19 119.8(5) . . ?
C17 C18 C19 116.4(5) . . ?
C20 C19 C24 118.3(5) . . ?
C20 C19 C18 119.9(6) . . ?
C24 C19 C18 121.9(5) . . ?
C19 C20 C21 121.8(6) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 119.3(7) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 120.8(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 119.7(6) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C17 C25 C7 110.5(5) . . ?
C17 C25 H25 124.7 . . ?
C7 C25 H25 124.7 . . ?
C31 C26 C27 120.5(5) . . ?
C31 C26 S2 115.2(4) . . ?
C27 C26 S2 124.3(5) . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.4(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 119.0(5) . . ?
C30 C31 C32 120.6(5) . . ?
C26 C31 C32 120.3(5) . . ?
C50 C32 C33 107.5(4) . . ?
C50 C32 C31 126.5(5) . . ?
C33 C32 C31 126.0(5) . . ?
C34 C33 C32 109.6(5) . . ?
C34 C33 H33 125.2 . . ?
C32 C33 H33 125.2 . . ?
C33 C34 N2 106.5(5) . . ?
C33 C34 C35 130.9(6) . . ?
N2 C34 C35 121.9(5) . . ?
O2 C35 C36 120.7(5) . . ?
O2 C35 C34 120.3(6) . . ?
C36 C35 C34 118.9(5) . . ?
C37 C36 C41 118.0(6) . . ?
C37 C36 C35 123.3(6) . . ?
C41 C36 C35 118.2(6) . . ?
C36 C37 C38 120.7(7) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 119.5(7) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 120.7(8) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.5(8) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C36 C41 C40 121.4(7) . . ?
C36 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C43 C42 N2 119.9(5) . . ?
C43 C42 H42 120.0 . . ?
N2 C42 H42 120.0 . . ?
C42 C43 C44 121.8(6) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C49 C44 C45 119.8(6) . . ?
C49 C44 C43 119.1(6) . . ?
C45 C44 C43 121.1(6) . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 119.9(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.4(6) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C44 119.1(5) . . ?
C48 C49 C50 121.9(5) . . ?
C44 C49 C50 118.9(5) . . ?
C32 C50 N2 106.9(5) . . ?
C32 C50 C49 135.3(5) . . ?
N2 C50 C49 117.8(5) . . ?
C8 N1 C17 109.8(4) . . ?
C8 N1 C16 122.5(5) . . ?
C17 N1 C16 127.7(5) . . ?
C50 N2 C34 109.5(4) . . ?
C50 N2 C42 122.3(5) . . ?
C34 N2 C42 128.2(5) . . ?
C1 S1 S2 105.3(2) . . ?
C26 S2 S1 105.3(2) . . ?

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 -0.4(9) . . . . ?
S1 C1 C2 C3 179.9(4) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C2 C1 C6 C5 -0.4(8) . . . . ?
S1 C1 C6 C5 179.3(4) . . . . ?
C2 C1 C6 C7 -178.3(5) . . . . ?
S1 C1 C6 C7 1.4(7) . . . . ?
C4 C5 C6 C1 0.5(8) . . . . ?
C4 C5 C6 C7 178.5(5) . . . . ?
C1 C6 C7 C25 73.2(7) . . . . ?
C5 C6 C7 C25 -104.7(6) . . . . ?
C1 C6 C7 C8 -101.7(7) . . . . ?
C5 C6 C7 C8 80.4(7) . . . . ?
C25 C7 C8 N1 0.9(6) . . . . ?
C6 C7 C8 N1 176.5(5) . . . . ?
C25 C7 C8 C9 -176.4(5) . . . . ?
C6 C7 C8 C9 -0.8(10) . . . . ?
N1 C8 C9 C10 -174.9(5) . . . . ?
C7 C8 C9 C10 2.1(9) . . . . ?
N1 C8 C9 C14 3.2(7) . . . . ?
C7 C8 C9 C14 -179.7(5) . . . . ?
C14 C9 C10 C11 0.3(8) . . . . ?
C8 C9 C10 C11 178.4(5) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C10 C11 C12 C13 -0.2(10) . . . . ?
C11 C12 C13 C14 -0.4(11) . . . . ?
C12 C13 C14 C15 -175.6(6) . . . . ?
C12 C13 C14 C9 0.9(9) . . . . ?
C10 C9 C14 C13 -0.9(8) . . . . ?
C8 C9 C14 C13 -179.1(5) . . . . ?
C10 C9 C14 C15 175.8(5) . . . . ?
C8 C9 C14 C15 -2.4(7) . . . . ?
C13 C14 C15 C16 177.2(5) . . . . ?
C9 C14 C15 C16 0.6(8) . . . . ?
C14 C15 C16 N1 0.5(8) . . . . ?
C25 C17 C18 O1 163.3(6) . . . . ?
N1 C17 C18 O1 -13.4(9) . . . . ?
C25 C17 C18 C19 -15.2(8) . . . . ?
N1 C17 C18 C19 168.1(5) . . . . ?
O1 C18 C19 C20 -42.2(8) . . . . ?
C17 C18 C19 C20 136.3(6) . . . . ?
O1 C18 C19 C24 136.2(6) . . . . ?
C17 C18 C19 C24 -45.3(7) . . . . ?
C24 C19 C20 C21 1.5(9) . . . . ?
C18 C19 C20 C21 179.9(6) . . . . ?
C19 C20 C21 C22 -0.9(11) . . . . ?
C20 C21 C22 C23 -0.2(11) . . . . ?
C21 C22 C23 C24 0.7(11) . . . . ?
C22 C23 C24 C19 -0.1(9) . . . . ?
C20 C19 C24 C23 -1.0(8) . . . . ?
C18 C19 C24 C23 -179.4(5) . . . . ?
N1 C17 C25 C7 -0.8(6) . . . . ?
C18 C17 C25 C7 -178.0(5) . . . . ?
C8 C7 C25 C17 -0.1(6) . . . . ?
C6 C7 C25 C17 -176.0(5) . . . . ?
C31 C26 C27 C28 0.3(7) . . . . ?
S2 C26 C27 C28 179.5(4) . . . . ?
C26 C27 C28 C29 0.8(8) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C28 C29 C30 C31 1.3(8) . . . . ?
C29 C30 C31 C26 -0.2(8) . . . . ?
C29 C30 C31 C32 180.0(5) . . . . ?
C27 C26 C31 C30 -0.5(7) . . . . ?
S2 C26 C31 C30 -179.9(4) . . . . ?
C27 C26 C31 C32 179.3(4) . . . . ?
S2 C26 C31 C32 -0.1(6) . . . . ?
C30 C31 C32 C50 100.3(6) . . . . ?
C26 C31 C32 C50 -79.5(7) . . . . ?
C30 C31 C32 C33 -80.6(7) . . . . ?
C26 C31 C32 C33 99.6(6) . . . . ?
C50 C32 C33 C34 0.1(6) . . . . ?
C31 C32 C33 C34 -179.2(5) . . . . ?
C32 C33 C34 N2 -0.8(6) . . . . ?
C32 C33 C34 C35 -170.6(5) . . . . ?
C33 C34 C35 O2 146.6(6) . . . . ?
N2 C34 C35 O2 -22.0(9) . . . . ?
C33 C34 C35 C36 -35.7(9) . . . . ?
N2 C34 C35 C36 155.8(5) . . . . ?
O2 C35 C36 C37 150.2(7) . . . . ?
C34 C35 C36 C37 -27.5(9) . . . . ?
O2 C35 C36 C41 -22.3(9) . . . . ?
C34 C35 C36 C41 160.0(6) . . . . ?
C41 C36 C37 C38 -1.9(10) . . . . ?
C35 C36 C37 C38 -174.4(6) . . . . ?
C36 C37 C38 C39 0.6(11) . . . . ?
C37 C38 C39 C40 1.2(14) . . . . ?
C38 C39 C40 C41 -1.6(15) . . . . ?
C37 C36 C41 C40 1.5(11) . . . . ?
C35 C36 C41 C40 174.4(7) . . . . ?
C39 C40 C41 C36 0.2(14) . . . . ?
N2 C42 C43 C44 1.4(9) . . . . ?
C42 C43 C44 C49 -3.9(9) . . . . ?
C42 C43 C44 C45 177.9(6) . . . . ?
C49 C44 C45 C46 -1.2(9) . . . . ?
C43 C44 C45 C46 176.9(6) . . . . ?
C44 C45 C46 C47 0.4(10) . . . . ?
C45 C46 C47 C48 -0.3(10) . . . . ?
C46 C47 C48 C49 1.0(9) . . . . ?
C47 C48 C49 C44 -1.8(8) . . . . ?
C47 C48 C49 C50 177.9(5) . . . . ?
C45 C44 C49 C48 1.9(8) . . . . ?
C43 C44 C49 C48 -176.3(5) . . . . ?
C45 C44 C49 C50 -177.8(5) . . . . ?
C43 C44 C49 C50 3.9(8) . . . . ?
C33 C32 C50 N2 0.6(6) . . . . ?
C31 C32 C50 N2 179.9(5) . . . . ?
C33 C32 C50 C49 -177.7(5) . . . . ?
C31 C32 C50 C49 1.6(10) . . . . ?
C48 C49 C50 C32 -3.4(10) . . . . ?
C44 C49 C50 C32 176.4(6) . . . . ?
C48 C49 C50 N2 178.5(5) . . . . ?
C44 C49 C50 N2 -1.8(7) . . . . ?
C7 C8 N1 C17 -1.5(6) . . . . ?
C9 C8 N1 C17 176.3(4) . . . . ?
C7 C8 N1 C16 -180.0(4) . . . . ?
C9 C8 N1 C16 -2.2(7) . . . . ?
C25 C17 N1 C8 1.4(5) . . . . ?
C18 C17 N1 C8 178.7(5) . . . . ?
C25 C17 N1 C16 179.8(5) . . . . ?
C18 C17 N1 C16 -2.9(8) . . . . ?
C15 C16 N1 C8 0.3(7) . . . . ?
C15 C16 N1 C17 -177.9(5) . . . . ?
C32 C50 N2 C34 -1.1(6) . . . . ?
C49 C50 N2 C34 177.5(4) . . . . ?
C32 C50 N2 C42 -179.3(4) . . . . ?
C49 C50 N2 C42 -0.7(7) . . . . ?
C33 C34 N2 C50 1.2(6) . . . . ?
C35 C34 N2 C50 172.2(5) . . . . ?
C33 C34 N2 C42 179.2(5) . . . . ?
C35 C34 N2 C42 -9.8(8) . . . . ?
C43 C42 N2 C50 0.9(8) . . . . ?
C43 C42 N2 C34 -177.0(5) . . . . ?
C6 C1 S1 S2 168.6(4) . . . . ?
C2 C1 S1 S2 -11.7(5) . . . . ?
C31 C26 S2 S1 -176.3(3) . . . . ?
C27 C26 S2 S1 4.4(4) . . . . ?

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
_geom_hbond_publ_flag
C2 H2 S2 0.93 2.71 3.206(6) 114.6 . yes
C15 H15 S1 0.93 3.01 3.911(6) 163.4 3_666 yes
C16 H16 O1 0.93 2.35 2.929(7) 120.5 . yes
C27 H27 S1 0.93 2.71 3.207(6) 114.6 . yes
C42 H42 O1 0.93 2.60 3.287(6) 131.4 2_655 yes
C42 H42 O2 0.93 2.32 2.864(8) 117.1 . yes
C2 H2 S2 0.93 2.71 3.206(6) 114.6 . yes
C15 H15 S1 0.93 3.01 3.911(6) 163.4 3_666 yes
C16 H16 O1 0.93 2.35 2.929(7) 120.5 . yes
C27 H27 S1 0.93 2.71 3.207(6) 114.6 . yes
C42 H42 O1 0.93 2.60 3.287(6) 131.4 2_655 yes
C42 H42 O2 0.93 2.32 2.864(8) 117.1 . yes

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.055


# start Validation Reply Form
_vrf_RINTA01_shelx               
;
PROBLEM:  The value of Rint is greater than 0.18         
RESPONSE: The diffraction peak intensity was very weak and the 
quality of crystal was  not so good, even re-crystalisation 
also situation did not improved much.
;
