# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1948197'
loop_
_audit_author_name
_audit_author_address
'Anupama Ekbote'
;Indian Institute of Technology, Indore
India
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 N2 S2'
_chemical_formula_weight         450.59

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'
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           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                   8.5948(5)
_cell_length_b                   5.5944(3)
_cell_length_c                   23.1405(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.751(5)
_cell_angle_gamma                90
_cell_volume                     1107.06(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1858
_cell_measurement_theta_min      3.7330
_cell_measurement_theta_max      20.9970

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_T_min  0.57955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            9102
_diffrn_reflns_av_unetI/netI     0.1297
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.384
_diffrn_reflns_theta_max         29.083
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_point_group_measured_fraction_full 0.895
_reflns_number_total             4635
_reflns_number_gt                1936
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.563
_reflns_Friedel_fraction_max     0.623
_reflns_Friedel_fraction_full    0.768

_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97


_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)+(0.2000P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.050(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 399 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4635
_refine_ls_number_parameters     290
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.2379
_refine_ls_R_factor_gt           0.1287
_refine_ls_wR_factor_ref         0.4181
_refine_ls_wR_factor_gt          0.3277
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.114
_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 0.6346(5) 0.7863(7) 0.83454(15) 0.0940(14) Uani 1 1 d . . . . .
S2 S 0.9185(6) 0.7249(11) 0.4390(2) 0.122(2) Uani 1 1 d . . . . .
N1 N 0.4379(14) 0.374(3) 0.8549(5) 0.100(4) Uani 1 1 d . . . . .
N2 N 0.7557(9) 0.258(3) 0.4116(3) 0.121(7) Uani 1 1 d D . . . .
C1 C 0.5667(18) 0.391(3) 0.8985(6) 0.085(4) Uani 1 1 d . . . . .
C2 C 0.582(2) 0.252(4) 0.9485(6) 0.111(5) Uani 1 1 d . . . . .
H2 H 0.5114 0.1300 0.9533 0.133 Uiso 1 1 calc R U . . .
C3 C 0.705(3) 0.297(5) 0.9915(8) 0.130(8) Uani 1 1 d . . . . .
H3 H 0.7209 0.1999 1.0243 0.156 Uiso 1 1 calc R U . . .
C4 C 0.799(3) 0.480(5) 0.9844(8) 0.125(8) Uani 1 1 d . . . . .
H4 H 0.8828 0.5043 1.0125 0.150 Uiso 1 1 calc R U . . .
C5 C 0.7808(18) 0.640(3) 0.9380(6) 0.095(5) Uani 1 1 d . . . . .
H5 H 0.8469 0.7706 0.9365 0.114 Uiso 1 1 calc R U . . .
C6 C 0.6620(18) 0.598(3) 0.8941(5) 0.080(4) Uani 1 1 d . . . . .
C7 C 0.5734(14) 0.570(2) 0.7813(5) 0.062(3) Uani 1 1 d . . . . .
C8 C 0.4748(14) 0.382(2) 0.7975(5) 0.068(3) Uani 1 1 d . . . . .
C9 C 0.4205(16) 0.228(3) 0.7532(6) 0.088(4) Uani 1 1 d . . . . .
H9 H 0.3584 0.0988 0.7616 0.105 Uiso 1 1 calc R U . . .
C10 C 0.4577(14) 0.263(3) 0.6949(6) 0.074(3) Uani 1 1 d . . . . .
H10 H 0.4113 0.1646 0.6656 0.089 Uiso 1 1 calc R U . . .
C11 C 0.5596(13) 0.437(2) 0.6809(5) 0.060(3) Uani 1 1 d . . . . .
C12 C 0.6139(14) 0.593(2) 0.7258(5) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.6800 0.7177 0.7175 0.082 Uiso 1 1 calc R U . . .
C13 C 0.6092(12) 0.451(2) 0.6219(5) 0.056(3) Uani 1 1 d . . . . .
C14 C 0.5790(12) 0.271(3) 0.5809(5) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.5189 0.1406 0.5900 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6335(14) 0.279(3) 0.5291(6) 0.076(3) Uani 1 1 d . . . . .
H15 H 0.6120 0.1528 0.5034 0.091 Uiso 1 1 calc R U . . .
C16 C 0.7249(14) 0.477(3) 0.5118(5) 0.071(3) Uani 1 1 d . . . . .
C17 C 0.7568(15) 0.661(2) 0.5521(5) 0.069(3) Uani 1 1 d . . . . .
H17 H 0.8178 0.7905 0.5428 0.083 Uiso 1 1 calc R U . . .
C18 C 0.6990(14) 0.653(2) 0.6052(5) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.7181 0.7796 0.6309 0.073 Uiso 1 1 calc R U . . .
C19 C 0.7937(13) 0.465(3) 0.4541(5) 0.079(4) Uani 1 1 d D . . . .
C20 C 0.8546(14) 0.366(3) 0.3680(6) 0.080(4) Uani 1 1 d D . . . .
C21 C 0.868(2) 0.245(3) 0.3127(8) 0.108(6) Uani 1 1 d . . . . .
H21 H 0.8107 0.1075 0.3024 0.129 Uiso 1 1 calc R U . . .
C22 C 0.967(3) 0.341(5) 0.2768(6) 0.116(7) Uani 1 1 d . . . . .
H22 H 0.9838 0.2634 0.2425 0.139 Uiso 1 1 calc R U . . .
C23 C 1.044(2) 0.556(5) 0.2908(11) 0.122(7) Uani 1 1 d . . . . .
H23 H 1.1056 0.6241 0.2644 0.146 Uiso 1 1 calc R U . . .
C24 C 1.032(2) 0.661(3) 0.3396(10) 0.101(5) Uani 1 1 d . . . . .
H24 H 1.0876 0.8002 0.3487 0.121 Uiso 1 1 calc R U . . .
C25 C 0.9376(17) 0.568(3) 0.3780(6) 0.078(4) Uani 1 1 d . . . . .
C26 C 0.3053(18) 0.232(3) 0.8686(6) 0.101(5) Uani 1 1 d . . . . .
H26A H 0.3097 0.2107 0.9103 0.121 Uiso 1 1 calc R U . . .
H26B H 0.3110 0.0747 0.8511 0.121 Uiso 1 1 calc R U . . .
C27 C 0.1507(17) 0.349(5) 0.8466(7) 0.137(9) Uani 1 1 d . . . . .
H27A H 0.1501 0.5102 0.8622 0.165 Uiso 1 1 calc R U . . .
H27B H 0.1462 0.3629 0.8047 0.165 Uiso 1 1 calc R U . . .
C28 C 0.010(2) 0.228(6) 0.8609(8) 0.154(9) Uani 1 1 d . . . . .
H28A H -0.0804 0.3164 0.8451 0.232 Uiso 1 1 calc R U . . .
H28B H 0.0066 0.0702 0.8446 0.232 Uiso 1 1 calc R U . . .
H28C H 0.0105 0.2179 0.9023 0.232 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 C6 1.732(14) . ?
S1 C7 1.768(12) . ?
S2 C25 1.683(14) . ?
S2 C19 1.860(17) . ?
N1 C8 1.397(15) . ?
N1 C1 1.425(18) . ?
N1 C26 1.450(19) . ?
N2 C20 1.509(15) . ?
N2 C19 1.534(18) . ?
C1 C2 1.39(2) . ?
C1 C6 1.43(2) . ?
C2 C3 1.40(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.32(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(19) . ?
C5 H5 0.9300 . ?
C7 C12 1.370(15) . ?
C7 C8 1.425(16) . ?
C8 C9 1.383(19) . ?
C9 C10 1.432(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.403(16) . ?
C11 C13 1.473(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(16) . ?
C13 C18 1.440(15) . ?
C14 C15 1.330(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.44(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(17) . ?
C16 C19 1.515(16) . ?
C17 C18 1.372(16) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 C25 1.35(2) . ?
C20 C21 1.46(2) . ?
C21 C22 1.36(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.39(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.28(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9300 . ?
C26 C27 1.52(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.45(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C6 S1 C7 98.5(6) . . ?
C25 S2 C19 81.8(8) . . ?
C8 N1 C1 115.9(11) . . ?
C8 N1 C26 119.0(13) . . ?
C1 N1 C26 117.0(12) . . ?
C20 N2 C19 91.6(12) . . ?
C2 C1 N1 123.7(16) . . ?
C2 C1 C6 120.3(15) . . ?
N1 C1 C6 114.6(13) . . ?
C1 C2 C3 120(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 118(2) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 125(2) . . ?
C3 C4 H4 117.6 . . ?
C5 C4 H4 117.6 . . ?
C6 C5 C4 118.4(18) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C1 118.0(14) . . ?
C5 C6 S1 120.9(13) . . ?
C1 C6 S1 121.0(11) . . ?
C12 C7 C8 122.0(11) . . ?
C12 C7 S1 120.2(9) . . ?
C8 C7 S1 117.7(9) . . ?
C9 C8 N1 126.1(13) . . ?
C9 C8 C7 115.6(11) . . ?
N1 C8 C7 118.3(12) . . ?
C8 C9 C10 121.5(14) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 121.9(13) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 116.2(11) . . ?
C10 C11 C13 120.7(11) . . ?
C12 C11 C13 123.1(10) . . ?
C7 C12 C11 122.6(11) . . ?
C7 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C14 C13 C18 116.9(10) . . ?
C14 C13 C11 122.7(11) . . ?
C18 C13 C11 120.3(10) . . ?
C15 C14 C13 122.1(12) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 121.9(13) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 117.2(11) . . ?
C17 C16 C19 123.5(12) . . ?
C15 C16 C19 118.9(12) . . ?
C18 C17 C16 120.5(11) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 121.3(10) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C16 C19 N2 121.4(12) . . ?
C16 C19 S2 114.5(10) . . ?
N2 C19 S2 124.1(9) . . ?
C25 C20 C21 116.9(14) . . ?
C25 C20 N2 123.1(14) . . ?
C21 C20 N2 120.0(14) . . ?
C22 C21 C20 117.3(16) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
C21 C22 C23 120.8(18) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.3(19) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.4(18) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 123.1(14) . . ?
C20 C25 S2 119.1(14) . . ?
C24 C25 S2 117.7(15) . . ?
N1 C26 C27 111.6(15) . . ?
N1 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
N1 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 116(2) . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 C2 -138.0(16) . . . . ?
C26 N1 C1 C2 11(2) . . . . ?
C8 N1 C1 C6 55.4(18) . . . . ?
C26 N1 C1 C6 -155.9(13) . . . . ?
N1 C1 C2 C3 -174.2(16) . . . . ?
C6 C1 C2 C3 -8(3) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C4 C5 C6 C1 -1(2) . . . . ?
C4 C5 C6 S1 -178.9(12) . . . . ?
C2 C1 C6 C5 7(2) . . . . ?
N1 C1 C6 C5 174.2(13) . . . . ?
C2 C1 C6 S1 -175.2(12) . . . . ?
N1 C1 C6 S1 -8.2(17) . . . . ?
C7 S1 C6 C5 145.0(11) . . . . ?
C7 S1 C6 C1 -32.6(12) . . . . ?
C6 S1 C7 C12 -145.3(11) . . . . ?
C6 S1 C7 C8 38.1(10) . . . . ?
C1 N1 C8 C9 132.4(15) . . . . ?
C26 N1 C8 C9 -16(2) . . . . ?
C1 N1 C8 C7 -49.7(18) . . . . ?
C26 N1 C8 C7 162.3(12) . . . . ?
C12 C7 C8 C9 -1.2(17) . . . . ?
S1 C7 C8 C9 175.4(10) . . . . ?
C12 C7 C8 N1 -179.3(12) . . . . ?
S1 C7 C8 N1 -2.7(15) . . . . ?
N1 C8 C9 C10 175.8(12) . . . . ?
C7 C8 C9 C10 -2.1(18) . . . . ?
C8 C9 C10 C11 6(2) . . . . ?
C9 C10 C11 C12 -5.9(17) . . . . ?
C9 C10 C11 C13 173.2(11) . . . . ?
C8 C7 C12 C11 1.0(19) . . . . ?
S1 C7 C12 C11 -175.5(9) . . . . ?
C10 C11 C12 C7 2.6(17) . . . . ?
C13 C11 C12 C7 -176.5(12) . . . . ?
C10 C11 C13 C14 -11.5(17) . . . . ?
C12 C11 C13 C14 167.5(11) . . . . ?
C10 C11 C13 C18 171.5(10) . . . . ?
C12 C11 C13 C18 -9.5(16) . . . . ?
C18 C13 C14 C15 1.8(17) . . . . ?
C11 C13 C14 C15 -175.3(11) . . . . ?
C13 C14 C15 C16 -1.2(19) . . . . ?
C14 C15 C16 C17 1.0(18) . . . . ?
C14 C15 C16 C19 175.2(11) . . . . ?
C15 C16 C17 C18 -1.7(18) . . . . ?
C19 C16 C17 C18 -175.6(12) . . . . ?
C16 C17 C18 C13 2.4(18) . . . . ?
C14 C13 C18 C17 -2.4(16) . . . . ?
C11 C13 C18 C17 174.8(11) . . . . ?
C17 C16 C19 N2 179.5(11) . . . . ?
C15 C16 C19 N2 5.7(17) . . . . ?
C17 C16 C19 S2 -2.8(16) . . . . ?
C15 C16 C19 S2 -176.6(9) . . . . ?
C20 N2 C19 C16 178.7(11) . . . . ?
C20 N2 C19 S2 1.3(11) . . . . ?
C25 S2 C19 C16 178.9(10) . . . . ?
C25 S2 C19 N2 -3.5(10) . . . . ?
C19 N2 C20 C25 2.5(13) . . . . ?
C19 N2 C20 C21 -179.6(11) . . . . ?
C25 C20 C21 C22 2.5(19) . . . . ?
N2 C20 C21 C22 -175.6(13) . . . . ?
C20 C21 C22 C23 -4(2) . . . . ?
C21 C22 C23 C24 5(3) . . . . ?
C22 C23 C24 C25 -3(3) . . . . ?
C21 C20 C25 C24 -0.6(19) . . . . ?
N2 C20 C25 C24 177.3(12) . . . . ?
C21 C20 C25 S2 176.2(10) . . . . ?
N2 C20 C25 S2 -5.9(16) . . . . ?
C23 C24 C25 C20 1(2) . . . . ?
C23 C24 C25 S2 -176.2(14) . . . . ?
C19 S2 C25 C20 4.7(10) . . . . ?
C19 S2 C25 C24 -178.3(12) . . . . ?
C8 N1 C26 C27 -73.0(19) . . . . ?
C1 N1 C26 C27 139.4(16) . . . . ?
N1 C26 C27 C28 -176.7(17) . . . . ?

_refine_diff_density_max         0.972
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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 1948216'
loop_
_audit_author_name
_audit_author_address
'Anupama Ekbote'
;Indian Institute of Technology, Indore
India
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 N2 S2'
_chemical_formula_weight         450.59

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   39.769(3)
_cell_length_b                   7.1785(5)
_cell_length_c                   7.7524(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2213.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2701
_cell_measurement_theta_min      3.8120
_cell_measurement_theta_max      26.9580

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_T_min  0.67512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            23519
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.820
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5412
_reflns_number_gt                3982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_max     0.755
_reflns_Friedel_fraction_full    0.995

_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.1424P)²+0.4650P] 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_abs_structure_details 
;
 Flack x determined using 1188 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5412
_refine_ls_number_parameters     289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2487
_refine_ls_wR_factor_gt          0.2056
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.68125(4) 0.35806(19) 0.3556(2) 0.0521(4) Uani 1 1 d . . . . .
S2 S 0.44032(5) 0.7676(2) 0.7287(3) 0.0686(6) Uani 1 1 d . . . . .
N1 N 0.68151(12) 0.0307(6) 0.6041(7) 0.0432(11) Uani 1 1 d . . . . .
N2 N 0.47751(17) 1.0283(11) 0.5521(9) 0.077(2) Uani 1 1 d . . . . .
C1 C 0.69903(15) 0.0008(7) 0.4487(8) 0.0426(13) Uani 1 1 d . . . . .
C2 C 0.71664(16) -0.1635(9) 0.4168(10) 0.0508(15) Uani 1 1 d . . . . .
H2 H 0.7163 -0.2587 0.4982 0.061 Uiso 1 1 calc R U . . .
C3 C 0.73470(17) -0.1867(9) 0.2649(11) 0.0570(16) Uani 1 1 d . . . . .
H3 H 0.7473 -0.2945 0.2489 0.068 Uiso 1 1 calc R U . . .
C4 C 0.73428(17) -0.0541(11) 0.1387(11) 0.0607(17) Uani 1 1 d . . . . .
H4 H 0.7458 -0.0731 0.0358 0.073 Uiso 1 1 calc R U . . .
C5 C 0.71629(15) 0.1104(9) 0.1660(9) 0.0508(14) Uani 1 1 d . . . . .
H5 H 0.7156 0.2012 0.0805 0.061 Uiso 1 1 calc R U . . .
C6 C 0.69944(14) 0.1385(7) 0.3197(8) 0.0417(13) Uani 1 1 d . . . . .
C7 C 0.64842(15) 0.2936(7) 0.4961(8) 0.0410(12) Uani 1 1 d . . . . .
C8 C 0.62024(16) 0.4022(8) 0.4963(9) 0.0439(12) Uani 1 1 d . . . . .
H8 H 0.6182 0.4970 0.4152 0.053 Uiso 1 1 calc R U . . .
C9 C 0.59412(16) 0.3734(7) 0.6171(8) 0.0444(13) Uani 1 1 d . . . . .
C10 C 0.59863(19) 0.2296(8) 0.7338(10) 0.0544(15) Uani 1 1 d . . . . .
H10 H 0.5824 0.2095 0.8180 0.065 Uiso 1 1 calc R U . . .
C11 C 0.62665(19) 0.1145(9) 0.7292(9) 0.0545(16) Uani 1 1 d . . . . .
H11 H 0.6282 0.0155 0.8061 0.065 Uiso 1 1 calc R U . . .
C12 C 0.65257(15) 0.1449(7) 0.6107(8) 0.0422(12) Uani 1 1 d . . . . .
C13 C 0.56382(17) 0.4938(7) 0.6182(9) 0.0458(13) Uani 1 1 d . . . . .
C14 C 0.56528(19) 0.6772(9) 0.5590(10) 0.0553(17) Uani 1 1 d . . . . .
H14 H 0.5855 0.7239 0.5168 0.066 Uiso 1 1 calc R U . . .
C15 C 0.53742(18) 0.7897(9) 0.5618(10) 0.0561(16) Uani 1 1 d . . . . .
H15 H 0.5390 0.9114 0.5213 0.067 Uiso 1 1 calc R U . . .
C16 C 0.50688(16) 0.7240(7) 0.6244(9) 0.0445(12) Uani 1 1 d . . . . .
C17 C 0.50531(16) 0.5407(8) 0.6835(9) 0.0517(15) Uani 1 1 d . . . . .
H17 H 0.4851 0.4934 0.7253 0.062 Uiso 1 1 calc R U . . .
C18 C 0.53363(16) 0.4291(8) 0.6801(9) 0.0516(15) Uani 1 1 d . . . . .
H18 H 0.5322 0.3074 0.7207 0.062 Uiso 1 1 calc R U . . .
C19 C 0.47702(16) 0.8446(7) 0.6251(9) 0.0454(13) Uani 1 1 d . . . . .
C20 C 0.44401(16) 1.0918(9) 0.5823(9) 0.0504(14) Uani 1 1 d . . . . .
C21 C 0.4330(2) 1.2642(10) 0.5287(11) 0.063(2) Uani 1 1 d . . . . .
H21 H 0.4475 1.3426 0.4687 0.076 Uiso 1 1 calc R U . . .
C22 C 0.4016(3) 1.3196(10) 0.5628(11) 0.068(2) Uani 1 1 d . . . . .
H22 H 0.3946 1.4371 0.5271 0.082 Uiso 1 1 calc R U . . .
C23 C 0.3791(2) 1.2055(12) 0.6501(11) 0.069(2) Uani 1 1 d . . . . .
H23 H 0.3573 1.2462 0.6722 0.083 Uiso 1 1 calc R U . . .
C24 C 0.3894(2) 1.0302(11) 0.7041(10) 0.0629(18) Uani 1 1 d . . . . .
H24 H 0.3746 0.9513 0.7620 0.075 Uiso 1 1 calc R U . . .
C25 C 0.42223(16) 0.9753(8) 0.6697(9) 0.0489(14) Uani 1 1 d . . . . .
C26 C 0.68716(16) -0.1009(8) 0.7457(9) 0.0461(13) Uani 1 1 d . . . . .
H26A H 0.6809 -0.0403 0.8528 0.055 Uiso 1 1 calc R U . . .
H26B H 0.7110 -0.1274 0.7517 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6684(2) -0.2853(8) 0.7348(11) 0.0567(16) Uani 1 1 d . . . . .
H27A H 0.6448 -0.2648 0.7606 0.068 Uiso 1 1 calc R U . . .
H27B H 0.6700 -0.3334 0.6181 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6825(2) -0.4266(10) 0.8587(13) 0.071(2) Uani 1 1 d . . . . .
H28A H 0.6701 -0.5410 0.8485 0.107 Uiso 1 1 calc R U . . .
H28B H 0.7057 -0.4488 0.8321 0.107 Uiso 1 1 calc R U . . .
H28C H 0.6806 -0.3802 0.9744 0.107 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 C6 1.756(6) . ?
S1 C7 1.762(6) . ?
S2 C25 1.717(6) . ?
S2 C19 1.755(7) . ?
N1 C1 1.408(8) . ?
N1 C12 1.414(7) . ?
N1 C26 1.466(8) . ?
N2 C20 1.427(9) . ?
N2 C19 1.435(10) . ?
C1 C2 1.393(8) . ?
C1 C6 1.407(8) . ?
C2 C3 1.389(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(9) . ?
C5 H5 0.9300 . ?
C7 C8 1.365(8) . ?
C7 C12 1.398(8) . ?
C8 C9 1.414(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(8) . ?
C9 C13 1.483(8) . ?
C10 C11 1.388(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(9) . ?
C11 H11 0.9300 . ?
C13 C18 1.374(9) . ?
C13 C14 1.395(8) . ?
C14 C15 1.371(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(8) . ?
C16 C19 1.470(8) . ?
C17 C18 1.382(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 C21 1.377(10) . ?
C20 C25 1.381(9) . ?
C21 C22 1.340(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(10) . ?
C24 H24 0.9300 . ?
C26 C27 1.521(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.506(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C6 S1 C7 99.6(3) . . ?
C25 S2 C19 87.3(3) . . ?
C1 N1 C12 121.5(5) . . ?
C1 N1 C26 117.8(5) . . ?
C12 N1 C26 118.1(5) . . ?
C20 N2 C19 102.4(7) . . ?
C2 C1 C6 117.6(6) . . ?
C2 C1 N1 122.0(5) . . ?
C6 C1 N1 120.4(5) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 S1 117.9(4) . . ?
C1 C6 S1 120.9(5) . . ?
C8 C7 C12 122.1(6) . . ?
C8 C7 S1 117.3(4) . . ?
C12 C7 S1 120.4(5) . . ?
C7 C8 C9 121.4(6) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 116.5(6) . . ?
C10 C9 C13 122.4(6) . . ?
C8 C9 C13 121.0(5) . . ?
C9 C10 C11 122.1(6) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 116.7(5) . . ?
C11 C12 N1 122.2(5) . . ?
C7 C12 N1 121.0(5) . . ?
C18 C13 C14 118.1(6) . . ?
C18 C13 C9 121.0(5) . . ?
C14 C13 C9 120.9(6) . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 118.3(6) . . ?
C15 C16 C19 120.5(5) . . ?
C17 C16 C19 121.2(5) . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C13 C18 C17 121.5(5) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N2 C19 C16 121.9(6) . . ?
N2 C19 S2 118.8(5) . . ?
C16 C19 S2 119.2(4) . . ?
C21 C20 C25 119.6(7) . . ?
C21 C20 N2 122.2(7) . . ?
C25 C20 N2 118.2(6) . . ?
C22 C21 C20 120.2(8) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.5(7) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 118.4(7) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C20 C25 C24 120.8(6) . . ?
C20 C25 S2 113.2(5) . . ?
C24 C25 S2 126.0(5) . . ?
N1 C26 C27 116.3(5) . . ?
N1 C26 H26A 108.2 . . ?
C27 C26 H26A 108.2 . . ?
N1 C26 H26B 108.2 . . ?
C27 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C26 111.6(7) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C12 N1 C1 C2 -150.5(6) . . . . ?
C26 N1 C1 C2 11.0(8) . . . . ?
C12 N1 C1 C6 29.9(8) . . . . ?
C26 N1 C1 C6 -168.6(5) . . . . ?
C6 C1 C2 C3 1.9(9) . . . . ?
N1 C1 C2 C3 -177.7(6) . . . . ?
C1 C2 C3 C4 -3.5(11) . . . . ?
C2 C3 C4 C5 2.2(11) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C4 C5 C6 C1 -2.2(9) . . . . ?
C4 C5 C6 S1 173.1(5) . . . . ?
C2 C1 C6 C5 1.0(8) . . . . ?
N1 C1 C6 C5 -179.4(5) . . . . ?
C2 C1 C6 S1 -174.2(5) . . . . ?
N1 C1 C6 S1 5.4(7) . . . . ?
C7 S1 C6 C5 152.9(5) . . . . ?
C7 S1 C6 C1 -31.8(5) . . . . ?
C6 S1 C7 C8 -152.1(5) . . . . ?
C6 S1 C7 C12 32.5(5) . . . . ?
C12 C7 C8 C9 2.2(9) . . . . ?
S1 C7 C8 C9 -173.2(5) . . . . ?
C7 C8 C9 C10 -0.3(9) . . . . ?
C7 C8 C9 C13 179.0(6) . . . . ?
C8 C9 C10 C11 -2.4(10) . . . . ?
C13 C9 C10 C11 178.3(7) . . . . ?
C9 C10 C11 C12 3.3(11) . . . . ?
C10 C11 C12 C7 -1.3(10) . . . . ?
C10 C11 C12 N1 179.5(6) . . . . ?
C8 C7 C12 C11 -1.3(9) . . . . ?
S1 C7 C12 C11 173.9(5) . . . . ?
C8 C7 C12 N1 177.8(6) . . . . ?
S1 C7 C12 N1 -6.9(7) . . . . ?
C1 N1 C12 C11 150.0(6) . . . . ?
C26 N1 C12 C11 -11.4(8) . . . . ?
C1 N1 C12 C7 -29.2(8) . . . . ?
C26 N1 C12 C7 169.4(5) . . . . ?
C10 C9 C13 C18 -27.2(10) . . . . ?
C8 C9 C13 C18 153.5(6) . . . . ?
C10 C9 C13 C14 151.7(7) . . . . ?
C8 C9 C13 C14 -27.6(10) . . . . ?
C18 C13 C14 C15 -0.2(11) . . . . ?
C9 C13 C14 C15 -179.2(7) . . . . ?
C13 C14 C15 C16 0.2(12) . . . . ?
C14 C15 C16 C17 -0.2(11) . . . . ?
C14 C15 C16 C19 -179.3(7) . . . . ?
C15 C16 C17 C18 0.4(10) . . . . ?
C19 C16 C17 C18 179.4(6) . . . . ?
C14 C13 C18 C17 0.3(11) . . . . ?
C9 C13 C18 C17 179.3(6) . . . . ?
C16 C17 C18 C13 -0.4(11) . . . . ?
C20 N2 C19 C16 -179.7(6) . . . . ?
C20 N2 C19 S2 -3.3(7) . . . . ?
C15 C16 C19 N2 4.1(10) . . . . ?
C17 C16 C19 N2 -174.9(6) . . . . ?
C15 C16 C19 S2 -172.3(5) . . . . ?
C17 C16 C19 S2 8.8(9) . . . . ?
C25 S2 C19 N2 3.1(6) . . . . ?
C25 S2 C19 C16 179.6(5) . . . . ?
C19 N2 C20 C21 -178.7(7) . . . . ?
C19 N2 C20 C25 1.9(8) . . . . ?
C25 C20 C21 C22 0.7(12) . . . . ?
N2 C20 C21 C22 -178.7(7) . . . . ?
C20 C21 C22 C23 -0.9(13) . . . . ?
C21 C22 C23 C24 0.2(13) . . . . ?
C22 C23 C24 C25 0.5(12) . . . . ?
C21 C20 C25 C24 0.0(11) . . . . ?
N2 C20 C25 C24 179.5(6) . . . . ?
C21 C20 C25 S2 -179.3(6) . . . . ?
N2 C20 C25 S2 0.2(9) . . . . ?
C23 C24 C25 C20 -0.6(11) . . . . ?
C23 C24 C25 S2 178.6(6) . . . . ?
C19 S2 C25 C20 -1.7(6) . . . . ?
C19 S2 C25 C24 179.0(7) . . . . ?
C1 N1 C26 C27 -79.5(7) . . . . ?
C12 N1 C26 C27 82.6(7) . . . . ?
N1 C26 C27 C28 165.3(6) . . . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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 1948310'
loop_
_audit_author_name
_audit_author_address
'ANUPAMA VIVEK EKBOTE'
;Indian Institute of Technology, Indore
India
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 N2 S2'
_chemical_formula_weight         450.59

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'
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                   5.7861(2)
_cell_length_b                   23.6600(7)
_cell_length_c                   16.4878(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.684(2)
_cell_angle_gamma                90
_cell_volume                     2254.69(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5789
_cell_measurement_theta_min      5.801
_cell_measurement_theta_max      92.795

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.255
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24538
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.506
_diffrn_reflns_theta_max         28.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5645
_reflns_number_gt                2498
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0687P)²] 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         5645
_refine_ls_number_parameters     299
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.41733(12) 0.40658(3) 0.73102(4) 0.0555(2) Uani 1 1 d . . . . .
S2 S 0.99156(13) 0.27887(3) 0.56262(5) 0.0672(3) Uani 1 1 d . . . . .
N1 N 0.3591(4) 0.50382(9) 0.79842(13) 0.0574(6) Uani 1 1 d . . . . .
N2 N 0.5540(4) 0.28452(8) 0.46263(13) 0.0555(6) Uani 1 1 d . . . . .
C1 C 0.2017(5) 0.46733(12) 0.83091(16) 0.0546(7) Uani 1 1 d . . . . .
C2 C 0.0384(5) 0.48152(13) 0.88699(18) 0.0721(9) Uani 1 1 d . . . . .
H2 H 0.0310 0.5182 0.9070 0.087 Uiso 1 1 calc R U . . .
C3 C -0.1110(6) 0.44101(15) 0.91235(19) 0.0786(9) Uani 1 1 d . . . . .
H3 H -0.2202 0.4503 0.9498 0.094 Uiso 1 1 calc R U . . .
C4 C -0.1014(6) 0.38658(14) 0.88302(19) 0.0734(9) Uani 1 1 d . . . . .
H4 H -0.2032 0.3597 0.9018 0.088 Uiso 1 1 calc R U . . .
C5 C 0.0534(5) 0.37117(13) 0.82723(18) 0.0653(8) Uani 1 1 d . . . . .
H5 H 0.0560 0.3345 0.8070 0.078 Uiso 1 1 calc R U . . .
C6 C 0.2080(5) 0.41196(11) 0.80131(16) 0.0523(7) Uani 1 1 d . . . . .
C7 C 0.4818(4) 0.47835(10) 0.74590(15) 0.0476(6) Uani 1 1 d . . . . .
C8 C 0.6682(4) 0.50819(10) 0.70468(15) 0.0470(6) Uani 1 1 d . . . . .
C9 C 0.7369(5) 0.56068(11) 0.73707(16) 0.0573(7) Uani 1 1 d . . . . .
H9 H 0.6582 0.5758 0.7800 0.069 Uiso 1 1 calc R U . . .
C10 C 0.9171(5) 0.59021(12) 0.70698(18) 0.0621(8) Uani 1 1 d . . . . .
H10 H 0.9570 0.6254 0.7287 0.075 Uiso 1 1 calc R U . . .
C11 C 1.0402(5) 0.56812(12) 0.64456(18) 0.0627(8) Uani 1 1 d . . . . .
H11 H 1.1667 0.5873 0.6253 0.075 Uiso 1 1 calc R U . . .
C12 C 0.9720(4) 0.51738(11) 0.61177(17) 0.0569(7) Uani 1 1 d . . . . .
H12 H 1.0537 0.5028 0.5693 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7856(4) 0.48653(10) 0.63912(16) 0.0472(6) Uani 1 1 d . . . . .
C14 C 0.7184(4) 0.43347(10) 0.59526(14) 0.0455(6) Uani 1 1 d . . . . .
C15 C 0.5200(4) 0.43032(10) 0.54466(15) 0.0484(6) Uani 1 1 d . . . . .
H15 H 0.4242 0.4618 0.5393 0.058 Uiso 1 1 calc R U . . .
C16 C 0.4615(4) 0.38186(10) 0.50231(15) 0.0485(6) Uani 1 1 d . . . . .
H16 H 0.3252 0.3809 0.4701 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6027(4) 0.33444(10) 0.50689(14) 0.0466(6) Uani 1 1 d . . . . .
C18 C 0.8025(4) 0.33720(10) 0.55784(15) 0.0470(6) Uani 1 1 d . . . . .
C19 C 0.8581(4) 0.38552(10) 0.60107(15) 0.0510(7) Uani 1 1 d . . . . .
H19 H 0.9914 0.3862 0.6348 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5856(5) 0.23281(11) 0.50467(16) 0.0536(7) Uani 1 1 d . . . . .
C21 C 0.7818(5) 0.22528(11) 0.55510(17) 0.0577(7) Uani 1 1 d . . . . .
C22 C 0.8148(6) 0.17469(13) 0.59732(18) 0.0713(9) Uani 1 1 d . . . . .
H22 H 0.9466 0.1698 0.6311 0.086 Uiso 1 1 calc R U . . .
C23 C 0.6553(7) 0.13205(14) 0.5896(2) 0.0836(11) Uani 1 1 d . . . . .
H23 H 0.6782 0.0984 0.6181 0.100 Uiso 1 1 calc R U . . .
C24 C 0.4609(7) 0.13936(13) 0.5395(2) 0.0812(10) Uani 1 1 d . . . . .
H24 H 0.3531 0.1103 0.5338 0.097 Uiso 1 1 calc R U . . .
C25 C 0.4233(5) 0.18934(12) 0.49742(19) 0.0661(8) Uani 1 1 d . . . . .
H25 H 0.2900 0.1939 0.4643 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4082(6) 0.28708(12) 0.38828(17) 0.0700(9) Uani 1 1 d . . . . .
H26A H 0.3937 0.3262 0.3712 0.084 Uiso 1 1 calc R U . . .
H26B H 0.2548 0.2735 0.3996 0.084 Uiso 1 1 calc R U . . .
C27 C 0.4994(9) 0.25289(16) 0.3198(2) 0.1065(13) Uani 1 1 d D . . . .
H27A H 0.6636 0.2607 0.3178 0.128 Uiso 1 1 calc R U . A 1
H27B H 0.4841 0.2133 0.3338 0.128 Uiso 1 1 calc R U . A 1
C28A C 0.3999(13) 0.2602(3) 0.2403(3) 0.090(3) Uani 0.511(7) 1 d D . P B 1
H28A H 0.4756 0.2357 0.2034 0.135 Uiso 0.511(7) 1 calc R U P B 1
H28B H 0.2381 0.2511 0.2398 0.135 Uiso 0.511(7) 1 calc R U P B 1
H28C H 0.4185 0.2988 0.2237 0.135 Uiso 0.511(7) 1 calc R U P B 1
C28B C 0.7049(15) 0.2697(3) 0.2932(5) 0.105(3) Uani 0.489(7) 1 d D . P B 2
H28D H 0.7485 0.2455 0.2498 0.158 Uiso 0.489(7) 1 calc R U P B 2
H28E H 0.6926 0.3080 0.2740 0.158 Uiso 0.489(7) 1 calc R U P B 2
H28F H 0.8201 0.2677 0.3370 0.158 Uiso 0.489(7) 1 calc R U P B 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
S1 C6 1.720(3) . ?
S1 C7 1.753(2) . ?
S2 C21 1.756(3) . ?
S2 C18 1.761(2) . ?
N1 C7 1.294(3) . ?
N1 C1 1.381(3) . ?
N2 C17 1.410(3) . ?
N2 C20 1.414(3) . ?
N2 C26 1.457(3) . ?
C1 C2 1.394(4) . ?
C1 C6 1.399(4) . ?
C2 C3 1.369(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.481(4) . ?
C8 C13 1.400(3) . ?
C8 C9 1.402(3) . ?
C9 C10 1.367(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.491(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.393(3) . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(3) . ?
C18 C19 1.377(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(4) . ?
C20 C25 1.394(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.369(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.505(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28B 1.347(7) . ?
C27 C28A 1.417(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 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
C6 S1 C7 89.19(13) . . ?
C21 S2 C18 97.87(12) . . ?
C7 N1 C1 111.1(2) . . ?
C17 N2 C20 116.9(2) . . ?
C17 N2 C26 119.6(2) . . ?
C20 N2 C26 120.3(2) . . ?
N1 C1 C2 125.9(3) . . ?
N1 C1 C6 114.9(2) . . ?
C2 C1 C6 119.1(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 S1 129.5(2) . . ?
C1 C6 S1 109.57(19) . . ?
N1 C7 C8 121.3(2) . . ?
N1 C7 S1 115.2(2) . . ?
C8 C7 S1 123.5(2) . . ?
C13 C8 C9 118.6(2) . . ?
C13 C8 C7 124.7(2) . . ?
C9 C8 C7 116.6(2) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 123.0(3) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C8 117.9(2) . . ?
C12 C13 C14 118.2(2) . . ?
C8 C13 C14 123.9(2) . . ?
C15 C14 C19 117.3(2) . . ?
C15 C14 C13 121.7(2) . . ?
C19 C14 C13 121.0(2) . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 117.6(2) . . ?
C16 C17 N2 123.1(2) . . ?
C18 C17 N2 119.3(2) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 S2 119.87(19) . . ?
C17 C18 S2 119.00(19) . . ?
C18 C19 C14 121.3(2) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C25 119.1(3) . . ?
C21 C20 N2 119.2(2) . . ?
C25 C20 N2 121.7(3) . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 S2 119.6(2) . . ?
C22 C21 S2 120.4(2) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
N2 C26 C27 113.6(3) . . ?
N2 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
N2 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28B C27 C26 115.5(5) . . ?
C28A C27 C26 119.1(4) . . ?
C28A C27 H27A 107.5 . . ?
C26 C27 H27A 107.5 . . ?
C28A C27 H27B 107.5 . . ?
C26 C27 H27B 107.5 . . ?
H27A C27 H27B 107.0 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 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
C7 N1 C1 C2 -177.7(3) . . . . ?
C7 N1 C1 C6 0.2(3) . . . . ?
N1 C1 C2 C3 178.3(3) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 S1 -178.5(2) . . . . ?
N1 C1 C6 C5 -178.1(2) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
N1 C1 C6 S1 -0.1(3) . . . . ?
C2 C1 C6 S1 178.0(2) . . . . ?
C7 S1 C6 C5 177.7(3) . . . . ?
C7 S1 C6 C1 0.0(2) . . . . ?
C1 N1 C7 C8 -177.9(2) . . . . ?
C1 N1 C7 S1 -0.2(3) . . . . ?
C6 S1 C7 N1 0.1(2) . . . . ?
C6 S1 C7 C8 177.8(2) . . . . ?
N1 C7 C8 C13 -170.3(2) . . . . ?
S1 C7 C8 C13 12.2(4) . . . . ?
N1 C7 C8 C9 12.9(4) . . . . ?
S1 C7 C8 C9 -164.6(2) . . . . ?
C13 C8 C9 C10 -1.2(4) . . . . ?
C7 C8 C9 C10 175.9(2) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C9 C10 C11 C12 2.5(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C12 C13 C8 -1.8(4) . . . . ?
C11 C12 C13 C14 176.3(2) . . . . ?
C9 C8 C13 C12 2.8(4) . . . . ?
C7 C8 C13 C12 -174.0(2) . . . . ?
C9 C8 C13 C14 -175.2(2) . . . . ?
C7 C8 C13 C14 8.0(4) . . . . ?
C12 C13 C14 C15 -106.7(3) . . . . ?
C8 C13 C14 C15 71.3(3) . . . . ?
C12 C13 C14 C19 70.7(3) . . . . ?
C8 C13 C14 C19 -111.3(3) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
C13 C14 C15 C16 178.1(2) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C15 C16 C17 N2 -177.9(2) . . . . ?
C20 N2 C17 C16 -136.4(3) . . . . ?
C26 N2 C17 C16 23.8(4) . . . . ?
C20 N2 C17 C18 43.9(3) . . . . ?
C26 N2 C17 C18 -155.9(3) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
N2 C17 C18 C19 178.9(2) . . . . ?
C16 C17 C18 S2 -177.78(19) . . . . ?
N2 C17 C18 S2 1.9(3) . . . . ?
C21 S2 C18 C19 145.9(2) . . . . ?
C21 S2 C18 C17 -37.0(2) . . . . ?
C17 C18 C19 C14 -0.4(4) . . . . ?
S2 C18 C19 C14 176.57(19) . . . . ?
C15 C14 C19 C18 0.5(4) . . . . ?
C13 C14 C19 C18 -177.0(2) . . . . ?
C17 N2 C20 C21 -43.7(3) . . . . ?
C26 N2 C20 C21 156.2(3) . . . . ?
C17 N2 C20 C25 135.6(3) . . . . ?
C26 N2 C20 C25 -24.5(4) . . . . ?
C25 C20 C21 C22 0.3(4) . . . . ?
N2 C20 C21 C22 179.6(2) . . . . ?
C25 C20 C21 S2 178.2(2) . . . . ?
N2 C20 C21 S2 -2.5(3) . . . . ?
C18 S2 C21 C20 37.4(2) . . . . ?
C18 S2 C21 C22 -144.7(2) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
S2 C21 C22 C23 -177.9(2) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C24 C25 C20 0.9(5) . . . . ?
C21 C20 C25 C24 -0.8(4) . . . . ?
N2 C20 C25 C24 179.9(2) . . . . ?
C17 N2 C26 C27 135.9(3) . . . . ?
C20 N2 C26 C27 -64.5(4) . . . . ?
N2 C26 C27 C28B -63.3(6) . . . . ?
N2 C26 C27 C28A -167.9(5) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1948223'
loop_
_audit_author_name
_audit_author_address
'Anupama Ekbote'
;Indian Institute of Technology, Indore
India
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 N2 S2'
_chemical_formula_weight         450.59

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'
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                   9.5843(3)
_cell_length_b                   8.1855(4)
_cell_length_c                   28.7754(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.432(4)
_cell_angle_gamma                90
_cell_volume                     2255.46(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3019
_cell_measurement_theta_min      3.3230
_cell_measurement_theta_max      24.3600

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.255
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_T_min  0.98855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.963
_oxdiff_exptl_absorpt_empirical_full_max 1.059
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1702
_diffrn_reflns_number            25562
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.273
_diffrn_reflns_theta_max         29.132
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5521
_reflns_number_gt                3289
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0451P)²+0.6551P] 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         5521
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.82617(7) 0.41043(9) 0.49270(3) 0.0559(2) Uani 1 1 d . . . . .
S2 S -0.17334(7) 0.43528(9) 0.36113(2) 0.0487(2) Uani 1 1 d . . . . .
N1 N 0.6337(2) 0.1935(3) 0.47669(8) 0.0473(6) Uani 1 1 d . . . . .
N2 N -0.0950(2) 0.1881(2) 0.29148(7) 0.0420(5) Uani 1 1 d . . . . .
C1 C 0.8507(3) 0.2190(3) 0.51751(9) 0.0466(7) Uani 1 1 d . . . . .
C2 C 0.9606(3) 0.1606(4) 0.54605(10) 0.0577(8) Uani 1 1 d . . . . .
H2 H 1.0372 0.2260 0.5541 0.069 Uiso 1 1 calc R U . . .
C3 C 0.9516(3) 0.0026(4) 0.56185(11) 0.0655(9) Uani 1 1 d . . . . .
H3 H 1.0244 -0.0397 0.5806 0.079 Uiso 1 1 calc R U . . .
C4 C 0.8369(3) -0.0957(4) 0.55059(11) 0.0641(8) Uani 1 1 d . . . . .
H4 H 0.8338 -0.2017 0.5622 0.077 Uiso 1 1 calc R U . . .
C5 C 0.7285(3) -0.0387(4) 0.52271(11) 0.0566(8) Uani 1 1 d . . . . .
H5 H 0.6512 -0.1042 0.5156 0.068 Uiso 1 1 calc R U . . .
C6 C 0.7361(2) 0.1193(3) 0.50513(9) 0.0459(7) Uani 1 1 d . . . . .
C7 C 0.6661(2) 0.3433(3) 0.46797(9) 0.0435(6) Uani 1 1 d . . . . .
C8 C 0.5737(2) 0.4541(3) 0.44077(9) 0.0415(6) Uani 1 1 d . . . . .
C9 C 0.5895(3) 0.6218(3) 0.44256(10) 0.0503(7) Uani 1 1 d . . . . .
H9 H 0.6652 0.6669 0.4593 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4938(3) 0.7232(3) 0.41974(10) 0.0523(7) Uani 1 1 d . . . . .
H10 H 0.5050 0.8360 0.4212 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3817(3) 0.6570(3) 0.39478(9) 0.0482(7) Uani 1 1 d . . . . .
H11 H 0.3159 0.7259 0.3804 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3658(2) 0.4889(3) 0.39077(9) 0.0407(6) Uani 1 1 d . . . . .
C13 C 0.4629(2) 0.3891(3) 0.41384(9) 0.0437(6) Uani 1 1 d . . . . .
H13 H 0.4539 0.2763 0.4113 0.052 Uiso 1 1 calc R U . . .
C14 C 0.2468(2) 0.4131(3) 0.36370(9) 0.0403(6) Uani 1 1 d . . . . .
C15 C 0.1103(2) 0.4659(3) 0.36906(9) 0.0404(6) Uani 1 1 d . . . . .
H15 H 0.0939 0.5558 0.3878 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0012(2) 0.3866(3) 0.34689(8) 0.0368(6) Uani 1 1 d . . . . .
C17 C 0.0201(2) 0.2582(3) 0.31597(9) 0.0364(6) Uani 1 1 d . . . . .
C18 C 0.1570(3) 0.2074(3) 0.31013(9) 0.0439(6) Uani 1 1 d . . . . .
H18 H 0.1744 0.1221 0.2898 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2670(3) 0.2822(3) 0.33409(9) 0.0452(6) Uani 1 1 d . . . . .
H19 H 0.3571 0.2438 0.3303 0.054 Uiso 1 1 calc R U . . .
C20 C -0.2073(2) 0.2886(3) 0.27624(9) 0.0368(6) Uani 1 1 d . . . . .
C21 C -0.2545(2) 0.4106(3) 0.30553(9) 0.0397(6) Uani 1 1 d . . . . .
C22 C -0.3680(3) 0.5076(3) 0.29151(10) 0.0492(7) Uani 1 1 d . . . . .
H22 H -0.3984 0.5893 0.3111 0.059 Uiso 1 1 calc R U . . .
C23 C -0.4354(3) 0.4837(3) 0.24894(11) 0.0541(8) Uani 1 1 d . . . . .
H23 H -0.5130 0.5465 0.2402 0.065 Uiso 1 1 calc R U . . .
C24 C -0.3876(3) 0.3667(3) 0.21951(10) 0.0500(7) Uani 1 1 d . . . . .
H24 H -0.4323 0.3513 0.1905 0.060 Uiso 1 1 calc R U . . .
C25 C -0.2737(2) 0.2713(3) 0.23248(10) 0.0435(6) Uani 1 1 d . . . . .
H25 H -0.2408 0.1946 0.2118 0.052 Uiso 1 1 calc R U . . .
C26 C -0.0851(3) 0.0200(3) 0.27402(10) 0.0513(7) Uani 1 1 d . . . . .
H26A H -0.0006 0.0087 0.2569 0.062 Uiso 1 1 calc R U . . .
H26B H -0.1641 -0.0022 0.2528 0.062 Uiso 1 1 calc R U . . .
C27 C -0.0829(3) -0.1015(3) 0.31288(12) 0.0679(9) Uani 1 1 d . . . . .
H27A H -0.0022 -0.0809 0.3335 0.082 Uiso 1 1 calc R U . . .
H27B H -0.0734 -0.2105 0.3001 0.082 Uiso 1 1 calc R U . . .
C28 C -0.2141(3) -0.0946(4) 0.34070(14) 0.0857(12) Uani 1 1 d . . . . .
H28A H -0.2079 -0.1744 0.3651 0.128 Uiso 1 1 calc R U . . .
H28B H -0.2230 0.0123 0.3540 0.128 Uiso 1 1 calc R U . . .
H28C H -0.2942 -0.1172 0.3206 0.128 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 C1 1.734(3) . ?
S1 C7 1.752(2) . ?
S2 C21 1.761(3) . ?
S2 C16 1.762(2) . ?
N1 C7 1.292(3) . ?
N1 C6 1.390(3) . ?
N2 C17 1.406(3) . ?
N2 C20 1.410(3) . ?
N2 C26 1.469(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.402(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.470(4) . ?
C8 C9 1.382(4) . ?
C8 C13 1.393(3) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(3) . ?
C12 C14 1.489(3) . ?
C13 H13 0.9300 . ?
C14 C19 1.388(3) . ?
C14 C15 1.393(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.378(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.394(3) . ?
C20 C21 1.395(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.375(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.496(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.519(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C1 S1 C7 89.13(13) . . ?
C21 S2 C16 98.33(11) . . ?
C7 N1 C6 111.1(2) . . ?
C17 N2 C20 119.38(18) . . ?
C17 N2 C26 119.51(19) . . ?
C20 N2 C26 120.0(2) . . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 S1 129.7(2) . . ?
C6 C1 S1 109.28(19) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 125.0(2) . . ?
N1 C6 C1 114.9(2) . . ?
C5 C6 C1 120.0(3) . . ?
N1 C7 C8 123.0(2) . . ?
N1 C7 S1 115.6(2) . . ?
C8 C7 S1 121.3(2) . . ?
C9 C8 C13 118.7(2) . . ?
C9 C8 C7 122.0(2) . . ?
C13 C8 C7 119.2(2) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 118.4(2) . . ?
C13 C12 C14 119.2(2) . . ?
C11 C12 C14 122.4(2) . . ?
C12 C13 C8 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C19 C14 C15 117.6(2) . . ?
C19 C14 C12 121.3(2) . . ?
C15 C14 C12 121.0(2) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 121.0(2) . . ?
C15 C16 S2 119.96(19) . . ?
C17 C16 S2 118.78(18) . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 N2 122.7(2) . . ?
C16 C17 N2 119.5(2) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C14 121.8(2) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
C25 C20 C21 118.1(2) . . ?
C25 C20 N2 122.4(2) . . ?
C21 C20 N2 119.5(2) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 S2 120.5(2) . . ?
C20 C21 S2 119.27(19) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 120.8(2) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
N2 C26 C27 111.5(2) . . ?
N2 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
N2 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 112.5(3) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.047

