# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_[Cy-MBT]2
_database_code_depnum_ccdc_archive 'CCDC 2293732'
loop_
_audit_author_name
_audit_author_address
'Aijaz Shaikh'
;Institute of Chemical Technology Indian Oil Odisha Campus Bhubaneswar
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        
2,2'-dicyclohexyl-3,3'-dimethyl-2,2',3,3'-tetrahydro-2,2'-bibenzo[d]thiazole
_chemical_name_common            '[Cy-MBT]2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H36 N2 S2'
_chemical_formula_sum            'C28 H36 N2 S2'
_chemical_formula_weight         464.71

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                   10.587(4)
_cell_length_b                   9.745(3)
_cell_length_c                   12.647(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.621(11)
_cell_angle_gamma                90
_cell_volume                     1186.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4617
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.244
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10637
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.975
_diffrn_reflns_theta_max         27.759
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2795
_reflns_number_gt                2241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+0.4952P] 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         2742
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.48225(5) 0.27931(4) 0.44151(4) 0.03763(14) Uani 1 1 d . . . . .
N1 N 0.43844(14) 0.41083(13) 0.60453(11) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.36659(17) 0.21142(16) 0.49318(13) 0.0345(3) Uani 1 1 d . . . . .
C2 C 0.35469(16) 0.29609(15) 0.57761(13) 0.0319(3) Uani 1 1 d . . . . .
C3 C 0.26272(17) 0.26045(18) 0.62528(15) 0.0391(4) Uani 1 1 d . . . . .
H3 H 0.251243 0.316967 0.679886 0.047 Uiso 1 1 calc R U . . .
C4 C 0.18791(19) 0.1390(2) 0.59029(16) 0.0483(4) Uani 1 1 d . . . . .
H4 H 0.125498 0.115106 0.621552 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2042(2) 0.0536(2) 0.51050(17) 0.0536(5) Uani 1 1 d . . . . .
H5 H 0.155330 -0.028576 0.490032 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2937(2) 0.09005(18) 0.46050(16) 0.0461(4) Uani 1 1 d . . . . .
H6 H 0.304356 0.033353 0.405636 0.055 Uiso 1 1 calc R U . . .
C7 C 0.52396(16) 0.43161(14) 0.53950(12) 0.0302(3) Uani 1 1 d . . . . .
C8 C 0.68246(16) 0.42375(16) 0.62376(14) 0.0352(3) Uani 1 1 d . . . . .
H8 H 0.706870 0.508638 0.669433 0.042 Uiso 1 1 calc R U . . .
C9 C 0.70764(19) 0.30326(19) 0.70919(15) 0.0449(4) Uani 1 1 d . . . . .
H9A H 0.653464 0.318235 0.753941 0.054 Uiso 1 1 calc R U . . .
H9B H 0.674552 0.219348 0.664984 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8594(2) 0.2846(2) 0.79272(16) 0.0538(5) Uani 1 1 d . . . . .
H10A H 0.889376 0.363079 0.844459 0.065 Uiso 1 1 calc R U . . .
H10B H 0.868297 0.203538 0.839832 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9521(2) 0.2699(2) 0.72994(18) 0.0533(5) Uani 1 1 d . . . . .
H11A H 0.929401 0.185980 0.684591 0.064 Uiso 1 1 calc R U . . .
H11B H 1.048280 0.264565 0.785946 0.064 Uiso 1 1 calc R U . . .
C12 C 0.9328(2) 0.3916(2) 0.6506(2) 0.0560(5) Uani 1 1 d . . . . .
H12A H 0.990319 0.379621 0.608346 0.067 Uiso 1 1 calc R U . . .
H12B H 0.963279 0.474203 0.697144 0.067 Uiso 1 1 calc R U . . .
C13 C 0.78193(18) 0.4087(2) 0.56415(17) 0.0458(4) Uani 1 1 d . . . . .
H13A H 0.754351 0.329582 0.512961 0.055 Uiso 1 1 calc R U . . .
H13B H 0.774087 0.489200 0.516737 0.055 Uiso 1 1 calc R U . . .
C14 C 0.45532(19) 0.49138(18) 0.70624(14) 0.0407(4) Uani 1 1 d . . . . .
H14A H 0.536843 0.547603 0.728623 0.061 Uiso 1 1 calc R U . . .
H14B H 0.464972 0.430974 0.769110 0.061 Uiso 1 1 calc R U . . .
H14C H 0.375300 0.548788 0.688171 0.061 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 1.7409(17) . ?
S1 C7 1.8649(15) . ?
N1 C2 1.3787(19) . ?
N1 C14 1.4530(19) . ?
N1 C7 1.4687(19) . ?
C1 C6 1.378(2) . ?
C1 C2 1.396(2) . ?
C2 C3 1.386(2) . ?
C3 C4 1.390(3) . ?
C4 C5 1.373(3) . ?
C5 C6 1.386(3) . ?
C7 C8 1.571(2) . ?
C7 C7 1.616(3) 3_666 ?
C8 C13 1.536(2) . ?
C8 C9 1.542(2) . ?
C9 C10 1.522(3) . ?
C10 C11 1.504(3) . ?
C11 C12 1.511(3) . ?
C12 C13 1.523(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C7 93.54(7) . . ?
C2 N1 C14 119.08(13) . . ?
C2 N1 C7 117.16(12) . . ?
C14 N1 C7 122.96(13) . . ?
C6 C1 C2 121.25(16) . . ?
C6 C1 S1 127.39(14) . . ?
C2 C1 S1 111.36(12) . . ?
N1 C2 C3 126.28(15) . . ?
N1 C2 C1 114.49(14) . . ?
C3 C2 C1 119.22(15) . . ?
C2 C3 C4 119.03(16) . . ?
C5 C4 C3 121.37(17) . . ?
C4 C5 C6 119.92(17) . . ?
C1 C6 C5 119.13(17) . . ?
N1 C7 C8 110.30(12) . . ?
N1 C7 C7 110.62(15) . 3_666 ?
C8 C7 C7 115.54(15) . 3_666 ?
N1 C7 S1 103.41(9) . . ?
C8 C7 S1 107.60(10) . . ?
C7 C7 S1 108.62(13) 3_666 . ?
C13 C8 C9 108.50(14) . . ?
C13 C8 C7 115.39(14) . . ?
C9 C8 C7 109.66(13) . . ?
C10 C9 C8 113.70(16) . . ?
C11 C10 C9 112.15(16) . . ?
C10 C11 C12 109.79(16) . . ?
C11 C12 C13 111.93(16) . . ?
C12 C13 C8 112.74(16) . . ?

_refine_diff_density_max         0.213
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_T_MBT2
_database_code_depnum_ccdc_archive 'CCDC 2293735'
loop_
_audit_author_name
_audit_author_address
'Aijaz Shaikh'
;Institute of Chemical Technology Indian Oil Odisha Campus Bhubaneswar
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H28 N2 S2'
_chemical_formula_weight         480.66

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.7804(15)
_cell_length_b                   9.5679(8)
_cell_length_c                   15.6535(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.559(3)
_cell_angle_gamma                90
_cell_volume                     2552.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3990
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.55

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.230
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22934
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.441
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2939
_reflns_number_gt                1819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4349P] 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         2931
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1994
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_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 0.39719(4) 0.35751(8) 0.62727(5) 0.0483(3) Uani 1 1 d . . . . .
N1 N 0.43440(13) 0.4809(2) 0.78436(14) 0.0418(6) Uani 1 1 d . . . . .
C6 C 0.40638(15) 0.5843(3) 0.72166(18) 0.0404(6) Uani 1 1 d . . . . .
C7 C 0.45523(16) 0.3483(3) 0.74792(18) 0.0408(6) Uani 1 1 d . . . . .
C8 C 0.42699(16) 0.2246(3) 0.79321(17) 0.0410(6) Uani 1 1 d . . . . .
C13 C 0.47557(17) 0.1202(3) 0.83961(18) 0.0428(7) Uani 1 1 d . . . . .
H13 H 0.528390 0.120001 0.841786 0.051 Uiso 1 1 calc R U . . .
C11 C 0.36832(18) 0.0115(3) 0.88119(19) 0.0484(7) Uani 1 1 d . . . . .
C1 C 0.38355(16) 0.5382(3) 0.63353(17) 0.0431(7) Uani 1 1 d . . . . .
C12 C 0.44637(18) 0.0152(3) 0.88318(18) 0.0454(7) Uani 1 1 d . . . . .
H12 H 0.480167 -0.053753 0.914158 0.055 Uiso 1 1 calc R U . . .
C9 C 0.34818(18) 0.2192(3) 0.7909(2) 0.0515(7) Uani 1 1 d . . . . .
H9 H 0.313980 0.287428 0.759792 0.062 Uiso 1 1 calc R U . . .
C10 C 0.31987(18) 0.1145(3) 0.8339(2) 0.0531(8) Uani 1 1 d . . . . .
H10 H 0.266868 0.113385 0.830824 0.064 Uiso 1 1 calc R U . . .
C5 C 0.39851(18) 0.7244(3) 0.7397(2) 0.0507(7) Uani 1 1 d . . . . .
H5 H 0.413423 0.756547 0.798239 0.061 Uiso 1 1 calc R U . . .
C2 C 0.35367(18) 0.6295(3) 0.5642(2) 0.0529(8) Uani 1 1 d . . . . .
H2 H 0.338534 0.597813 0.505581 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4343(2) 0.5011(3) 0.87542(19) 0.0553(8) Uani 1 1 d . . . . .
H15A H 0.471338 0.572756 0.902161 0.083 Uiso 1 1 calc R U . . .
H15B H 0.448630 0.415418 0.907842 0.083 Uiso 1 1 calc R U . . .
H15C H 0.382790 0.528771 0.877008 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3465(2) 0.7709(4) 0.5835(2) 0.0625(9) Uani 1 1 d . . . . .
H3 H 0.326868 0.834215 0.537498 0.075 Uiso 1 1 calc R U . . .
C4 C 0.3683(2) 0.8161(3) 0.6702(3) 0.0600(9) Uani 1 1 d . . . . .
H4 H 0.362749 0.910059 0.682359 0.072 Uiso 1 1 calc R U . . .
C14 C 0.3375(2) -0.1020(4) 0.9295(2) 0.0660(9) Uani 1 1 d . . . . .
H14A H 0.380462 -0.157292 0.964039 0.099 Uiso 1 1 calc R U . . .
H14B H 0.301743 -0.160518 0.886786 0.099 Uiso 1 1 calc R U . . .
H14C H 0.310592 -0.060174 0.968232 0.099 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 1.752(3) . ?
S1 C7 1.878(3) . ?
N1 C6 1.383(3) . ?
N1 C15 1.439(3) . ?
N1 C7 1.480(3) . ?
C6 C5 1.385(4) . ?
C6 C1 1.394(4) . ?
C7 C8 1.536(4) . ?
C7 C7 1.575(5) 2_656 ?
C8 C13 1.383(4) . ?
C8 C9 1.392(4) . ?
C13 C12 1.395(4) . ?
C11 C10 1.378(4) . ?
C11 C12 1.380(4) . ?
C11 C14 1.513(4) . ?
C1 C2 1.376(4) . ?
C9 C10 1.379(4) . ?
C5 C4 1.382(4) . ?
C2 C3 1.400(5) . ?
C3 C4 1.370(5) . ?

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 92.01(12) . . ?
C6 N1 C15 120.3(2) . . ?
C6 N1 C7 114.8(2) . . ?
C15 N1 C7 124.6(2) . . ?
N1 C6 C5 125.8(2) . . ?
N1 C6 C1 114.8(2) . . ?
C5 C6 C1 119.4(3) . . ?
N1 C7 C8 109.4(2) . . ?
N1 C7 C7 110.19(16) . 2_656 ?
C8 C7 C7 116.14(19) . 2_656 ?
N1 C7 S1 102.78(17) . . ?
C8 C7 S1 109.99(18) . . ?
C7 C7 S1 107.5(2) 2_656 . ?
C13 C8 C9 117.4(3) . . ?
C13 C8 C7 124.2(2) . . ?
C9 C8 C7 118.4(2) . . ?
C8 C13 C12 120.9(3) . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 C14 121.4(3) . . ?
C12 C11 C14 120.8(3) . . ?
C2 C1 C6 121.2(3) . . ?
C2 C1 S1 127.6(2) . . ?
C6 C1 S1 111.2(2) . . ?
C11 C12 C13 121.3(3) . . ?
C10 C9 C8 121.3(3) . . ?
C11 C10 C9 121.5(3) . . ?
C4 C5 C6 119.5(3) . . ?
C1 C2 C3 118.7(3) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 C5 121.1(3) . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_Ph_MBT2
_database_code_depnum_ccdc_archive 'CCDC 2293734'
loop_
_audit_author_name
_audit_author_address
'Aijaz Shaikh'
;Institute of Chemical Technology Indian Oil Odisha Campus Bhubaneswar
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 N2 S2'
_chemical_formula_sum            'C28 H24 N2 S2'
_chemical_formula_weight         452.61

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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.2732(7)
_cell_length_b                   15.3186(11)
_cell_length_c                   26.6578(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4603.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.47

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.250
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52197
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_full        25.242
_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             4701
_reflns_number_gt                3188
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.2863P] 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         4699
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_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
S2 S 0.25865(5) 0.31788(4) 0.35050(2) 0.0455(2) Uani 1 1 d . . . . .
S1 S 0.28619(7) 0.57534(4) 0.42956(2) 0.0500(2) Uani 1 1 d . . . . .
N2 N 0.42047(16) 0.39924(13) 0.40361(7) 0.0407(5) Uani 1 1 d . . . . .
N1 N 0.31256(18) 0.51937(14) 0.33700(7) 0.0453(5) Uani 1 1 d . . . . .
C22 C 0.2379(2) 0.36772(16) 0.45051(9) 0.0408(5) Uani 1 1 d . . . . .
C20 C 0.4776(2) 0.36928(16) 0.36116(8) 0.0402(6) Uani 1 1 d . . . . .
C21 C 0.2901(2) 0.39996(15) 0.40084(8) 0.0386(5) Uani 1 1 d . . . . .
C8 C 0.1109(2) 0.49923(16) 0.37065(9) 0.0434(6) Uani 1 1 d . . . . .
C7 C 0.2442(2) 0.49201(16) 0.38127(9) 0.0404(5) Uani 1 1 d . . . . .
C15 C 0.4036(2) 0.32508(16) 0.32745(9) 0.0435(6) Uani 1 1 d . . . . .
C6 C 0.4075(2) 0.57459(16) 0.34637(9) 0.0456(6) Uani 1 1 d . . . . .
C27 C 0.2768(2) 0.28812(17) 0.46863(9) 0.0483(6) Uani 1 1 d . . . . .
H27 H 0.332823 0.256541 0.450552 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4878(2) 0.42513(18) 0.44764(9) 0.0500(6) Uani 1 1 d . . . . .
H28A H 0.543493 0.380023 0.456024 0.075 Uiso 1 1 calc R U . . .
H28B H 0.434618 0.434153 0.475283 0.075 Uiso 1 1 calc R U . . .
H28C H 0.529753 0.478306 0.440699 0.075 Uiso 1 1 calc R U . . .
C9 C 0.0311(2) 0.43068(18) 0.37484(10) 0.0520(7) Uani 1 1 d . . . . .
H9 H 0.057673 0.376161 0.385316 0.062 Uiso 1 1 calc R U . . .
C19 C 0.5979(2) 0.37752(18) 0.35027(10) 0.0506(7) Uani 1 1 d . . . . .
H19 H 0.649028 0.404957 0.372645 0.061 Uiso 1 1 calc R U . . .
C23 C 0.1545(2) 0.41314(18) 0.47888(10) 0.0524(7) Uani 1 1 d . . . . .
H23 H 0.126850 0.466888 0.467628 0.063 Uiso 1 1 calc R U . . .
C1 C 0.4080(2) 0.61070(16) 0.39403(10) 0.0495(6) Uani 1 1 d . . . . .
C13 C 0.0684(2) 0.57971(18) 0.35442(10) 0.0512(7) Uani 1 1 d . . . . .
H13 H 0.120498 0.626360 0.350924 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4468(3) 0.2926(2) 0.28291(10) 0.0575(7) Uani 1 1 d . . . . .
H16 H 0.396395 0.264569 0.260445 0.069 Uiso 1 1 calc R U . . .
C5 C 0.4967(2) 0.5953(2) 0.31230(11) 0.0596(8) Uani 1 1 d . . . . .
H5 H 0.497000 0.571615 0.280170 0.071 Uiso 1 1 calc R U . . .
C26 C 0.2334(3) 0.2546(2) 0.51349(10) 0.0584(7) Uani 1 1 d . . . . .
H26 H 0.260819 0.201071 0.525115 0.070 Uiso 1 1 calc R U . . .
C14 C 0.2741(3) 0.5034(2) 0.28563(9) 0.0575(7) Uani 1 1 d . . . . .
H14A H 0.260725 0.558087 0.269022 0.086 Uiso 1 1 calc R U . . .
H14B H 0.201921 0.470146 0.285938 0.086 Uiso 1 1 calc R U . . .
H14C H 0.334413 0.471314 0.268088 0.086 Uiso 1 1 calc R U . . .
C12 C -0.0508(3) 0.5912(2) 0.34341(11) 0.0604(8) Uani 1 1 d . . . . .
H12 H -0.078129 0.645505 0.332934 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1502(3) 0.2999(2) 0.54086(11) 0.0642(8) Uani 1 1 d . . . . .
H25 H 0.120261 0.277083 0.570593 0.077 Uiso 1 1 calc R U . . .
C17 C 0.5663(3) 0.3021(2) 0.27198(11) 0.0669(8) Uani 1 1 d . . . . .
H17 H 0.596687 0.280117 0.242093 0.080 Uiso 1 1 calc R U . . .
C18 C 0.6399(3) 0.3438(2) 0.30519(11) 0.0646(8) Uani 1 1 d . . . . .
H18 H 0.719855 0.349761 0.297378 0.078 Uiso 1 1 calc R U . . .
C10 C -0.0879(3) 0.4427(2) 0.36355(12) 0.0636(8) Uani 1 1 d . . . . .
H10 H -0.140421 0.396138 0.366610 0.076 Uiso 1 1 calc R U . . .
C2 C 0.4960(3) 0.66787(18) 0.40883(13) 0.0650(8) Uani 1 1 d . . . . .
H2 H 0.495417 0.692155 0.440807 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5859(3) 0.6527(2) 0.32784(14) 0.0725(10) Uani 1 1 d . . . . .
H4 H 0.646811 0.667054 0.305771 0.087 Uiso 1 1 calc R U . . .
C11 C -0.1290(3) 0.5225(2) 0.34791(11) 0.0648(8) Uani 1 1 d . . . . .
H11 H -0.208906 0.530138 0.340425 0.078 Uiso 1 1 calc R U . . .
C24 C 0.1122(3) 0.3794(2) 0.52348(10) 0.0654(8) Uani 1 1 d . . . . .
H24 H 0.057192 0.411090 0.542021 0.079 Uiso 1 1 calc R U . . .
C3 C 0.5852(3) 0.6883(2) 0.37498(14) 0.0749(10) Uani 1 1 d . . . . .
H3 H 0.645182 0.726557 0.384403 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C15 1.750(2) . ?
S2 C21 1.873(2) . ?
S1 C1 1.754(3) . ?
S1 C7 1.874(2) . ?
N2 C20 1.380(3) . ?
N2 C28 1.453(3) . ?
N2 C21 1.472(3) . ?
N1 C6 1.387(3) . ?
N1 C14 1.457(3) . ?
N1 C7 1.471(3) . ?
C22 C27 1.383(4) . ?
C22 C23 1.393(3) . ?
C22 C21 1.531(3) . ?
C20 C19 1.392(3) . ?
C20 C15 1.400(3) . ?
C21 C7 1.590(3) . ?
C8 C9 1.387(4) . ?
C8 C13 1.392(4) . ?
C8 C7 1.533(3) . ?
C15 C16 1.376(3) . ?
C6 C1 1.385(4) . ?
C6 C5 1.392(4) . ?
C27 C26 1.390(4) . ?
C9 C10 1.388(4) . ?
C19 C18 1.391(4) . ?
C23 C24 1.381(4) . ?
C1 C2 1.381(4) . ?
C13 C12 1.386(4) . ?
C16 C17 1.387(4) . ?
C5 C4 1.400(4) . ?
C26 C25 1.376(4) . ?
C12 C11 1.378(4) . ?
C25 C24 1.371(4) . ?
C17 C18 1.371(4) . ?
C10 C11 1.372(4) . ?
C2 C3 1.387(4) . ?
C4 C3 1.369(5) . ?

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
C15 S2 C21 91.87(10) . . ?
C1 S1 C7 92.12(12) . . ?
C20 N2 C28 120.6(2) . . ?
C20 N2 C21 115.31(18) . . ?
C28 N2 C21 124.06(19) . . ?
C6 N1 C14 120.1(2) . . ?
C6 N1 C7 115.69(19) . . ?
C14 N1 C7 123.4(2) . . ?
C27 C22 C23 117.7(2) . . ?
C27 C22 C21 117.7(2) . . ?
C23 C22 C21 124.6(2) . . ?
N2 C20 C19 126.5(2) . . ?
N2 C20 C15 114.1(2) . . ?
C19 C20 C15 119.3(2) . . ?
N2 C21 C22 109.74(18) . . ?
N2 C21 C7 110.36(19) . . ?
C22 C21 C7 116.43(19) . . ?
N2 C21 S2 102.69(15) . . ?
C22 C21 S2 109.30(16) . . ?
C7 C21 S2 107.39(15) . . ?
C9 C8 C13 118.2(2) . . ?
C9 C8 C7 124.5(2) . . ?
C13 C8 C7 117.3(2) . . ?
N1 C7 C8 110.18(19) . . ?
N1 C7 C21 110.22(19) . . ?
C8 C7 C21 116.31(19) . . ?
N1 C7 S1 103.00(16) . . ?
C8 C7 S1 108.98(16) . . ?
C21 C7 S1 107.26(15) . . ?
C16 C15 C20 121.2(2) . . ?
C16 C15 S2 127.6(2) . . ?
C20 C15 S2 111.19(18) . . ?
C1 C6 N1 114.3(2) . . ?
C1 C6 C5 120.3(3) . . ?
N1 C6 C5 125.4(2) . . ?
C22 C27 C26 120.9(3) . . ?
C8 C9 C10 120.6(3) . . ?
C18 C19 C20 118.5(3) . . ?
C24 C23 C22 120.9(3) . . ?
C2 C1 C6 121.2(3) . . ?
C2 C1 S1 127.1(2) . . ?
C6 C1 S1 111.63(19) . . ?
C12 C13 C8 120.8(3) . . ?
C15 C16 C17 119.1(3) . . ?
C6 C5 C4 118.0(3) . . ?
C25 C26 C27 120.7(3) . . ?
C11 C12 C13 120.3(3) . . ?
C24 C25 C26 118.8(3) . . ?
C18 C17 C16 120.1(3) . . ?
C17 C18 C19 121.7(3) . . ?
C11 C10 C9 120.7(3) . . ?
C1 C2 C3 118.5(3) . . ?
C3 C4 C5 121.1(3) . . ?
C10 C11 C12 119.4(3) . . ?
C25 C24 C23 121.0(3) . . ?
C4 C3 C2 120.8(3) . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_AS_II_07
_database_code_depnum_ccdc_archive 'CCDC 2293733'
loop_
_audit_author_name
_audit_author_address
'Aijaz Shaikh'
;Institute of Chemical Technology Indian Oil Odisha Campus Bhubaneswar
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H36 N2 S2'
_chemical_formula_weight         464.71

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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5558(7)
_cell_length_b                   13.4475(9)
_cell_length_c                   16.2668(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.667(2)
_cell_angle_gamma                90
_cell_volume                     2498.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.44

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1000.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.232
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44253
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.337
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_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             5737
_reflns_number_gt                3662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4225P] 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         5730
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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 0.62330(5) 0.49618(4) 0.63545(5) 0.0483(2) Uani 1 1 d . . . . .
S2 S 0.42259(5) 0.36686(5) 0.57099(5) 0.0518(2) Uani 1 1 d . . . . .
N1 N 0.76881(16) 0.34499(15) 0.66818(13) 0.0425(5) Uani 1 1 d . . . . .
N2 N 0.51735(17) 0.20832(14) 0.65052(14) 0.0453(5) Uani 1 1 d . . . . .
C7 C 0.6440(2) 0.36489(16) 0.67232(16) 0.0396(5) Uani 1 1 d . . . . .
C8 C 0.6215(2) 0.35952(18) 0.76451(17) 0.0452(6) Uani 1 1 d . . . . .
H8 H 0.627940 0.289515 0.781318 0.054 Uiso 1 1 calc R U . . .
C21 C 0.55919(19) 0.29500(17) 0.60799(16) 0.0404(5) Uani 1 1 d . . . . .
C6 C 0.8343(2) 0.42407(19) 0.64657(16) 0.0440(6) Uani 1 1 d . . . . .
C22 C 0.6156(2) 0.26193(18) 0.53106(16) 0.0438(6) Uani 1 1 d . . . . .
H22 H 0.686667 0.224721 0.552651 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3974(2) 0.19966(19) 0.64758(16) 0.0452(6) Uani 1 1 d . . . . .
C15 C 0.3325(2) 0.27719(19) 0.60683(17) 0.0457(6) Uani 1 1 d . . . . .
C1 C 0.7710(2) 0.51103(18) 0.62640(16) 0.0446(6) Uani 1 1 d . . . . .
C2 C 0.8238(3) 0.5952(2) 0.60114(18) 0.0561(7) Uani 1 1 d . . . . .
H2 H 0.780243 0.652664 0.587502 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5008(2) 0.3961(2) 0.77992(19) 0.0544(7) Uani 1 1 d . . . . .
H9A H 0.489937 0.464518 0.761351 0.065 Uiso 1 1 calc R U . . .
H9B H 0.440391 0.356142 0.747711 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6530(2) 0.3448(2) 0.47595(18) 0.0521(7) Uani 1 1 d . . . . .
H23A H 0.584280 0.380951 0.450219 0.063 Uiso 1 1 calc R U . . .
H23B H 0.703688 0.391185 0.509998 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2118(2) 0.2777(2) 0.59866(19) 0.0575(7) Uani 1 1 d . . . . .
H16 H 0.169135 0.330062 0.571817 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7169(3) 0.4170(2) 0.82185(18) 0.0566(7) Uani 1 1 d . . . . .
H13A H 0.793092 0.391120 0.814600 0.068 Uiso 1 1 calc R U . . .
H13B H 0.714146 0.486458 0.805523 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3399(3) 0.1215(2) 0.68061(19) 0.0573(7) Uani 1 1 d . . . . .
H19 H 0.381978 0.069253 0.708213 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8296(2) 0.2589(2) 0.7072(2) 0.0563(7) Uani 1 1 d . . . . .
H14A H 0.851704 0.215848 0.665091 0.084 Uiso 1 1 calc R U . . .
H14B H 0.778871 0.223689 0.738716 0.084 Uiso 1 1 calc R U . . .
H14C H 0.898393 0.280141 0.743490 0.084 Uiso 1 1 calc R U . . .
C28 C 0.5880(2) 0.11966(19) 0.6689(2) 0.0565(7) Uani 1 1 d . . . . .
H28A H 0.599933 0.107832 0.727732 0.085 Uiso 1 1 calc R U . . .
H28B H 0.662315 0.128737 0.650328 0.085 Uiso 1 1 calc R U . . .
H28C H 0.548463 0.063727 0.640664 0.085 Uiso 1 1 calc R U . . .
C5 C 0.9543(2) 0.4237(2) 0.64285(19) 0.0561(7) Uani 1 1 d . . . . .
H5 H 0.998734 0.366969 0.657297 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2180(3) 0.1231(2) 0.6714(2) 0.0697(9) Uani 1 1 d . . . . .
H18 H 0.178835 0.071348 0.693244 0.084 Uiso 1 1 calc R U . . .
C27 C 0.5361(3) 0.1903(2) 0.47481(19) 0.0601(7) Uani 1 1 d . . . . .
H27A H 0.511966 0.136478 0.508149 0.072 Uiso 1 1 calc R U . . .
H27B H 0.466402 0.225345 0.449532 0.072 Uiso 1 1 calc R U . . .
C3 C 0.9426(3) 0.5934(3) 0.5963(2) 0.0685(9) Uani 1 1 d . . . . .
H3 H 0.979042 0.649565 0.578712 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1550(3) 0.1992(3) 0.6310(2) 0.0670(9) Uani 1 1 d . . . . .
H17 H 0.073684 0.198409 0.625084 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4882(3) 0.3898(2) 0.8719(2) 0.0715(10) Uani 1 1 d . . . . .
H10A H 0.412607 0.416426 0.879710 0.086 Uiso 1 1 calc R U . . .
H10B H 0.490709 0.320541 0.888798 0.086 Uiso 1 1 calc R U . . .
C4 C 1.0061(3) 0.5088(3) 0.6174(2) 0.0695(9) Uani 1 1 d . . . . .
H4 H 1.085858 0.508546 0.614535 0.083 Uiso 1 1 calc R U . . .
C24 C 0.7170(3) 0.3026(3) 0.40881(19) 0.0667(8) Uani 1 1 d . . . . .
H24A H 0.737933 0.356614 0.374307 0.080 Uiso 1 1 calc R U . . .
H24B H 0.788892 0.271230 0.434792 0.080 Uiso 1 1 calc R U . . .
C12 C 0.7032(3) 0.4097(3) 0.9127(2) 0.0700(9) Uani 1 1 d . . . . .
H12A H 0.712857 0.341015 0.930717 0.084 Uiso 1 1 calc R U . . .
H12B H 0.763637 0.448856 0.945741 0.084 Uiso 1 1 calc R U . . .
C25 C 0.6441(3) 0.2273(3) 0.3544(2) 0.0810(10) Uani 1 1 d . . . . .
H25A H 0.578541 0.260604 0.321354 0.097 Uiso 1 1 calc R U . . .
H25B H 0.691339 0.197082 0.316608 0.097 Uiso 1 1 calc R U . . .
C11 C 0.5841(3) 0.4466(3) 0.9270(2) 0.0779(10) Uani 1 1 d . . . . .
H11A H 0.577115 0.517082 0.914444 0.093 Uiso 1 1 calc R U . . .
H11B H 0.575460 0.437487 0.984959 0.093 Uiso 1 1 calc R U . . .
C26 C 0.5989(3) 0.1472(3) 0.4066(2) 0.0765(10) Uani 1 1 d . . . . .
H26A H 0.664084 0.106674 0.431995 0.092 Uiso 1 1 calc R U . . .
H26B H 0.545326 0.104600 0.370973 0.092 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 1.746(3) . ?
S1 C7 1.868(2) . ?
S2 C15 1.749(3) . ?
S2 C21 1.871(2) . ?
N1 C6 1.381(3) . ?
N1 C14 1.450(3) . ?
N1 C7 1.478(3) . ?
N2 C20 1.384(3) . ?
N2 C28 1.450(3) . ?
N2 C21 1.474(3) . ?
C7 C8 1.562(4) . ?
C7 C21 1.622(3) . ?
C8 C9 1.535(3) . ?
C8 C13 1.541(4) . ?
C21 C22 1.561(4) . ?
C6 C1 1.392(3) . ?
C6 C5 1.397(3) . ?
C22 C23 1.533(4) . ?
C22 C27 1.535(4) . ?
C20 C15 1.393(4) . ?
C20 C19 1.394(4) . ?
C15 C16 1.381(3) . ?
C1 C2 1.378(3) . ?
C2 C3 1.387(4) . ?
C9 C10 1.528(4) . ?
C23 C24 1.519(4) . ?
C16 C17 1.388(4) . ?
C13 C12 1.514(4) . ?
C19 C18 1.394(4) . ?
C5 C4 1.384(4) . ?
C18 C17 1.366(5) . ?
C27 C26 1.528(5) . ?
C3 C4 1.369(5) . ?
C10 C11 1.522(5) . ?
C24 C25 1.516(4) . ?
C12 C11 1.514(5) . ?
C25 C26 1.512(5) . ?

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 93.19(11) . . ?
C15 S2 C21 92.99(11) . . ?
C6 N1 C14 118.6(2) . . ?
C6 N1 C7 116.61(19) . . ?
C14 N1 C7 122.4(2) . . ?
C20 N2 C28 117.9(2) . . ?
C20 N2 C21 116.61(19) . . ?
C28 N2 C21 122.2(2) . . ?
N1 C7 C8 109.9(2) . . ?
N1 C7 C21 111.39(18) . . ?
C8 C7 C21 114.87(19) . . ?
N1 C7 S1 103.60(15) . . ?
C8 C7 S1 108.67(16) . . ?
C21 C7 S1 107.74(15) . . ?
C9 C8 C13 109.0(2) . . ?
C9 C8 C7 115.4(2) . . ?
C13 C8 C7 110.5(2) . . ?
N2 C21 C22 110.94(19) . . ?
N2 C21 C7 111.4(2) . . ?
C22 C21 C7 113.42(18) . . ?
N2 C21 S2 103.83(14) . . ?
C22 C21 S2 108.88(16) . . ?
C7 C21 S2 107.87(15) . . ?
N1 C6 C1 114.7(2) . . ?
N1 C6 C5 126.4(2) . . ?
C1 C6 C5 118.9(2) . . ?
C23 C22 C27 107.7(2) . . ?
C23 C22 C21 116.8(2) . . ?
C27 C22 C21 111.8(2) . . ?
N2 C20 C15 114.7(2) . . ?
N2 C20 C19 125.7(2) . . ?
C15 C20 C19 119.6(2) . . ?
C16 C15 C20 120.9(2) . . ?
C16 C15 S2 127.4(2) . . ?
C20 C15 S2 111.72(18) . . ?
C2 C1 C6 121.3(2) . . ?
C2 C1 S1 127.0(2) . . ?
C6 C1 S1 111.69(18) . . ?
C1 C2 C3 119.3(3) . . ?
C10 C9 C8 111.4(3) . . ?
C24 C23 C22 111.1(2) . . ?
C15 C16 C17 119.2(3) . . ?
C12 C13 C8 112.8(3) . . ?
C18 C19 C20 118.6(3) . . ?
C4 C5 C6 119.1(3) . . ?
C17 C18 C19 121.4(3) . . ?
C26 C27 C22 111.3(2) . . ?
C4 C3 C2 119.8(3) . . ?
C18 C17 C16 120.2(3) . . ?
C11 C10 C9 112.4(3) . . ?
C3 C4 C5 121.5(3) . . ?
C25 C24 C23 112.4(3) . . ?
C11 C12 C13 111.1(3) . . ?
C26 C25 C24 110.9(3) . . ?
C12 C11 C10 110.0(3) . . ?
C25 C26 C27 112.4(3) . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_N_MBT2
_database_code_depnum_ccdc_archive 'CCDC 2293738'
loop_
_audit_author_name
_audit_author_address
'Aijaz Shaikh'
;Institute of Chemical Technology Indian Oil Odisha Campus Bhubaneswar
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H34 N4 S2'
_chemical_formula_weight         538.75

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.0557(11)
_cell_length_b                   11.7243(12)
_cell_length_c                   13.4222(14)
_cell_angle_alpha                99.778(3)
_cell_angle_beta                 108.497(3)
_cell_angle_gamma                113.542(3)
_cell_volume                     1421.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5519
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.58

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             572.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.215
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31189
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6572
_reflns_number_gt                3659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.5914P] 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         6534
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.1479
_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
S2 S 0.14229(9) 0.09183(8) 0.64264(7) 0.0485(2) Uani 1 1 d . . . . .
S1 S 0.59140(9) 0.38113(9) 0.71148(7) 0.0578(3) Uani 1 1 d . . . . .
N1 N 0.3754(3) 0.3148(2) 0.80916(19) 0.0450(6) Uani 1 1 d . . . . .
N2 N 0.4332(3) 0.1181(3) 0.6758(2) 0.0502(6) Uani 1 1 d . . . . .
C24 C 0.2576(3) 0.3401(3) 0.6310(2) 0.0435(7) Uani 1 1 d . . . . .
N3 N 0.1523(4) 0.5853(3) 0.4636(3) 0.0693(9) Uani 1 1 d . . . . .
C23 C 0.3083(3) 0.2547(3) 0.6870(2) 0.0412(7) Uani 1 1 d . . . . .
C6 C 0.3703(4) 0.0494(3) 0.7363(2) 0.0489(8) Uani 1 1 d . . . . .
C1 C 0.2316(4) 0.0252(3) 0.7264(3) 0.0475(7) Uani 1 1 d . . . . .
C29 C 0.3313(3) 0.4771(3) 0.6808(3) 0.0472(7) Uani 1 1 d . . . . .
H29 H 0.405774 0.515572 0.752689 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4118(3) 0.2241(3) 0.6435(2) 0.0441(7) Uani 1 1 d . . . . .
C22 C 0.5126(3) 0.3379(3) 0.8797(3) 0.0479(7) Uani 1 1 d . . . . .
C32 C 0.2756(4) 0.3161(3) 0.8587(3) 0.0570(8) Uani 1 1 d . . . . .
H32A H 0.234442 0.234884 0.872971 0.085 Uiso 1 1 calc R U . . .
H32B H 0.198826 0.324981 0.808041 0.085 Uiso 1 1 calc R U . . .
H32C H 0.327884 0.389320 0.927649 0.085 Uiso 1 1 calc R U . . .
C8 C 0.3602(4) 0.1919(3) 0.5173(3) 0.0497(8) Uani 1 1 d . . . . .
C27 C 0.1855(4) 0.5052(3) 0.5184(3) 0.0498(8) Uani 1 1 d . . . . .
C25 C 0.1433(4) 0.2877(3) 0.5246(3) 0.0503(8) Uani 1 1 d . . . . .
H25 H 0.089380 0.196322 0.489652 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2971(4) 0.5575(3) 0.6267(3) 0.0516(8) Uani 1 1 d . . . . .
H28 H 0.349402 0.648653 0.662973 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1077(4) 0.3664(3) 0.4697(3) 0.0526(8) Uani 1 1 d . . . . .
H26 H 0.030705 0.327233 0.398890 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4413(4) -0.0030(3) 0.8058(3) 0.0632(9) Uani 1 1 d . . . . .
H5 H 0.535434 0.015229 0.816767 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6269(4) 0.3750(3) 0.8468(3) 0.0544(8) Uani 1 1 d . . . . .
C21 C 0.5444(4) 0.3314(3) 0.9880(3) 0.0566(8) Uani 1 1 d . . . . .
H21 H 0.470540 0.304870 1.011924 0.068 Uiso 1 1 calc R U . . .
C2 C 0.1647(5) -0.0515(3) 0.7814(3) 0.0641(10) Uani 1 1 d . . . . .
H2 H 0.073173 -0.065826 0.775072 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2675(4) 0.0615(4) 0.4460(3) 0.0569(8) Uani 1 1 d . . . . .
H9 H 0.240877 -0.005069 0.476490 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5492(4) 0.1002(4) 0.6579(3) 0.0674(10) Uani 1 1 d . . . . .
H16A H 0.638863 0.152282 0.724357 0.101 Uiso 1 1 calc R U . . .
H16B H 0.561124 0.128151 0.596798 0.101 Uiso 1 1 calc R U . . .
H16C H 0.523852 0.008520 0.640708 0.101 Uiso 1 1 calc R U . . .
C4 C 0.3725(6) -0.0810(4) 0.8576(3) 0.0762(12) Uani 1 1 d . . . . .
H4 H 0.420097 -0.116881 0.901439 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3981(4) 0.2878(4) 0.4683(3) 0.0630(9) Uani 1 1 d . . . . .
H13 H 0.460227 0.375977 0.513648 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6841(5) 0.3639(4) 1.0595(3) 0.0687(11) Uani 1 1 d . . . . .
H20 H 0.703366 0.361480 1.131575 0.082 Uiso 1 1 calc R U . . .
C10 C 0.2136(4) 0.0279(4) 0.3311(3) 0.0680(10) Uani 1 1 d . . . . .
H10 H 0.150627 -0.060178 0.285804 0.082 Uiso 1 1 calc R U . . .
C18 C 0.7656(4) 0.4041(4) 0.9188(3) 0.0741(11) Uani 1 1 d . . . . .
H18 H 0.839733 0.426865 0.895061 0.089 Uiso 1 1 calc R U . . .
N4 N 0.1977(5) 0.0909(6) 0.1656(3) 0.1162(16) Uani 1 1 d . . . . .
C11 C 0.2525(4) 0.1247(5) 0.2825(3) 0.0782(12) Uani 1 1 d . . . . .
C3 C 0.2353(6) -0.1069(4) 0.8458(3) 0.0767(12) Uani 1 1 d . . . . .
H3 H 0.189835 -0.160900 0.880532 0.092 Uiso 1 1 calc R U . . .
C12 C 0.3460(4) 0.2554(5) 0.3540(3) 0.0809(13) Uani 1 1 d . . . . .
H12 H 0.373721 0.322200 0.323848 0.097 Uiso 1 1 calc R U . . .
C19 C 0.7940(5) 0.3994(4) 1.0256(4) 0.0815(12) Uani 1 1 d . . . . .
H19 H 0.887286 0.420312 1.074086 0.098 Uiso 1 1 calc R U . . .
C30 C 0.0514(5) 0.5308(4) 0.3466(3) 0.0786(12) Uani 1 1 d . . . . .
H30A H 0.089939 0.494683 0.302977 0.118 Uiso 1 1 calc R U . . .
H30B H 0.037971 0.599363 0.322966 0.118 Uiso 1 1 calc R U . . .
H30C H -0.040663 0.462061 0.336289 0.118 Uiso 1 1 calc R U . . .
C31 C 0.2363(5) 0.7271(4) 0.5151(4) 0.0801(12) Uani 1 1 d . . . . .
H31A H 0.225375 0.753467 0.582055 0.120 Uiso 1 1 calc R U . . .
H31B H 0.202198 0.767506 0.464259 0.120 Uiso 1 1 calc R U . . .
H31C H 0.337286 0.754875 0.533400 0.120 Uiso 1 1 calc R U . . .
C14 C 0.1236(7) -0.0490(8) 0.0974(4) 0.137(3) Uani 1 1 d . . . . .
H14A H 0.092102 -0.057874 0.019794 0.205 Uiso 1 1 calc R U . . .
H14B H 0.040557 -0.097171 0.110936 0.205 Uiso 1 1 calc R U . . .
H14C H 0.189693 -0.083873 0.116767 0.205 Uiso 1 1 calc R U . . .
C15 C 0.2670(7) 0.1817(9) 0.1202(4) 0.207(5) Uani 1 1 d . . . . .
H15A H 0.240359 0.250223 0.126543 0.311 Uiso 1 1 calc R U . . .
H15B H 0.237382 0.137071 0.042883 0.311 Uiso 1 1 calc R U . . .
H15C H 0.370742 0.219956 0.160094 0.311 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C1 1.749(3) . ?
S2 C23 1.868(3) . ?
S1 C17 1.753(3) . ?
S1 C7 1.877(3) . ?
N1 C22 1.395(4) . ?
N1 C32 1.461(4) . ?
N1 C23 1.467(4) . ?
N2 C6 1.388(4) . ?
N2 C16 1.463(4) . ?
N2 C7 1.464(4) . ?
C24 C29 1.390(4) . ?
C24 C25 1.397(4) . ?
C24 C23 1.523(4) . ?
N3 C27 1.378(4) . ?
N3 C31 1.440(5) . ?
N3 C30 1.448(5) . ?
C23 C7 1.569(4) . ?
C6 C1 1.400(5) . ?
C6 C5 1.406(4) . ?
C1 C2 1.392(5) . ?
C29 C28 1.378(4) . ?
C7 C8 1.529(4) . ?
C22 C17 1.400(5) . ?
C22 C21 1.406(4) . ?
C8 C13 1.387(5) . ?
C8 C9 1.389(5) . ?
C27 C28 1.402(4) . ?
C27 C26 1.406(4) . ?
C25 C26 1.373(4) . ?
C5 C4 1.376(5) . ?
C17 C18 1.390(5) . ?
C21 C20 1.384(5) . ?
C2 C3 1.396(6) . ?
C9 C10 1.383(5) . ?
C4 C3 1.372(6) . ?
C13 C12 1.377(5) . ?
C20 C19 1.367(6) . ?
C10 C11 1.392(6) . ?
C18 C19 1.382(6) . ?
N4 C15 1.398(7) . ?
N4 C11 1.406(5) . ?
N4 C14 1.464(8) . ?
C11 C12 1.394(6) . ?

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 S2 C23 95.57(14) . . ?
C17 S1 C7 94.50(14) . . ?
C22 N1 C32 117.8(3) . . ?
C22 N1 C23 124.6(2) . . ?
C32 N1 C23 115.5(2) . . ?
C6 N2 C16 118.0(3) . . ?
C6 N2 C7 125.7(3) . . ?
C16 N2 C7 115.5(3) . . ?
C29 C24 C25 116.4(3) . . ?
C29 C24 C23 120.9(3) . . ?
C25 C24 C23 122.5(3) . . ?
C27 N3 C31 120.4(3) . . ?
C27 N3 C30 120.6(3) . . ?
C31 N3 C30 118.1(3) . . ?
N1 C23 C24 111.1(2) . . ?
N1 C23 C7 112.1(2) . . ?
C24 C23 C7 111.5(2) . . ?
N1 C23 S2 109.26(19) . . ?
C24 C23 S2 106.7(2) . . ?
C7 C23 S2 105.97(19) . . ?
N2 C6 C1 121.1(3) . . ?
N2 C6 C5 120.9(3) . . ?
C1 C6 C5 118.0(3) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 S2 120.3(3) . . ?
C6 C1 S2 118.9(2) . . ?
C28 C29 C24 122.0(3) . . ?
N2 C7 C8 110.2(2) . . ?
N2 C7 C23 111.9(2) . . ?
C8 C7 C23 112.9(2) . . ?
N2 C7 S1 109.0(2) . . ?
C8 C7 S1 106.9(2) . . ?
C23 C7 S1 105.70(19) . . ?
N1 C22 C17 120.8(3) . . ?
N1 C22 C21 122.0(3) . . ?
C17 C22 C21 117.2(3) . . ?
C13 C8 C9 117.1(3) . . ?
C13 C8 C7 123.1(3) . . ?
C9 C8 C7 119.8(3) . . ?
N3 C27 C28 121.8(3) . . ?
N3 C27 C26 121.9(3) . . ?
C28 C27 C26 116.3(3) . . ?
C26 C25 C24 122.3(3) . . ?
C29 C28 C27 121.6(3) . . ?
C25 C26 C27 121.3(3) . . ?
C4 C5 C6 120.5(4) . . ?
C18 C17 C22 121.0(3) . . ?
C18 C17 S1 120.2(3) . . ?
C22 C17 S1 118.8(2) . . ?
C20 C21 C22 121.0(4) . . ?
C1 C2 C3 119.9(4) . . ?
C10 C9 C8 121.9(4) . . ?
C3 C4 C5 121.4(4) . . ?
C12 C13 C8 121.5(4) . . ?
C19 C20 C21 120.9(4) . . ?
C9 C10 C11 120.7(4) . . ?
C19 C18 C17 120.4(4) . . ?
C15 N4 C11 119.1(5) . . ?
C15 N4 C14 116.2(5) . . ?
C11 N4 C14 118.2(5) . . ?
C10 C11 C12 117.4(3) . . ?
C10 C11 N4 120.8(5) . . ?
C12 C11 N4 121.8(4) . . ?
C4 C3 C2 119.4(4) . . ?
C13 C12 C11 121.4(4) . . ?
C20 C19 C18 119.5(4) . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_4_OMe_MBT2
_database_code_depnum_ccdc_archive 'CCDC 2293737'
loop_
_audit_author_name
_audit_author_address
'Aijaz Shaikh'
;Institute of Chemical Technology Indian Oil Odisha Campus Bhubaneswar
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H28 N2 O2 S2'
_chemical_formula_weight         512.66

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                   8.3117(3)
_cell_length_b                   40.3059(11)
_cell_length_c                   15.5696(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.9870(10)
_cell_angle_gamma                90
_cell_volume                     5215.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.15

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             2160.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.235
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47816
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.451
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11983
_reflns_number_gt                7412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+1.8445P] 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         11941
_refine_ls_number_parameters     657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
S4 S 0.28048(7) 0.53206(2) 0.78736(4) 0.04478(15) Uani 1 1 d . . . . .
S2 S 0.33659(7) 0.71817(2) 0.28433(4) 0.04763(16) Uani 1 1 d . . . . .
S3 S -0.22762(7) 0.54971(2) 0.71337(4) 0.05283(17) Uani 1 1 d . . . . .
S1 S 0.84259(8) 0.70243(2) 0.20984(4) 0.05491(18) Uani 1 1 d . . . . .
O4 O 0.0003(2) 0.67837(4) 0.93138(13) 0.0675(5) Uani 1 1 d . . . . .
O2 O 0.6632(2) 0.57769(4) 0.45130(13) 0.0687(5) Uani 1 1 d . . . . .
O1 O 0.3705(2) 0.58021(4) 0.06689(13) 0.0701(5) Uani 1 1 d . . . . .
N3 N 0.0702(2) 0.51692(4) 0.65599(12) 0.0429(4) Uani 1 1 d . . . . .
N1 N 0.5357(2) 0.73173(4) 0.15081(12) 0.0441(5) Uani 1 1 d . . . . .
N2 N 0.6723(2) 0.72962(4) 0.34168(12) 0.0453(5) Uani 1 1 d . . . . .
N4 N -0.0509(2) 0.52430(4) 0.84698(12) 0.0440(5) Uani 1 1 d . . . . .
O3 O 0.2456(3) 0.66440(5) 0.54437(15) 0.0895(7) Uani 1 1 d . . . . .
C37 C 0.1029(3) 0.54351(5) 0.71738(14) 0.0398(5) Uani 1 1 d . . . . .
C60 C -0.0397(3) 0.54975(5) 0.78049(14) 0.0398(5) Uani 1 1 d . . . . .
C6 C 0.6639(3) 0.75416(6) 0.15120(14) 0.0440(5) Uani 1 1 d . . . . .
C52 C -0.0295(3) 0.58416(5) 0.82199(14) 0.0416(5) Uani 1 1 d . . . . .
C21 C 0.5785(3) 0.75849(5) 0.33851(14) 0.0432(5) Uani 1 1 d . . . . .
C55 C -0.0044(3) 0.64674(6) 0.89946(16) 0.0487(6) Uani 1 1 d . . . . .
C51 C 0.0355(3) 0.49447(5) 0.84639(14) 0.0427(5) Uani 1 1 d . . . . .
C7 C 0.5111(3) 0.70636(5) 0.21645(14) 0.0408(5) Uani 1 1 d . . . . .
C38 C 0.1475(3) 0.57521(5) 0.66871(14) 0.0438(5) Uani 1 1 d . . . . .
C8 C 0.4682(3) 0.67321(5) 0.17369(15) 0.0437(5) Uani 1 1 d . . . . .
C23 C 0.6624(3) 0.66924(5) 0.32622(15) 0.0440(5) Uani 1 1 d . . . . .
C57 C 0.0438(3) 0.58816(6) 0.90174(15) 0.0467(6) Uani 1 1 d . . . . .
H57 H 0.085365 0.569683 0.930215 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6601(3) 0.70256(5) 0.27891(14) 0.0411(5) Uani 1 1 d . . . . .
C56 C 0.0568(3) 0.61916(6) 0.94026(16) 0.0516(6) Uani 1 1 d . . . . .
H56 H 0.107115 0.621241 0.993816 0.062 Uiso 1 1 calc R U . . .
C36 C -0.0628(3) 0.49559(6) 0.65932(14) 0.0433(5) Uani 1 1 d . . . . .
C53 C -0.0905(3) 0.61245(6) 0.78154(15) 0.0507(6) Uani 1 1 d . . . . .
H53 H -0.140402 0.610512 0.727859 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3658(3) 0.65023(6) 0.21155(16) 0.0504(6) Uani 1 1 d . . . . .
H13 H 0.316988 0.655577 0.263047 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2604(3) 0.59788(6) 0.70020(16) 0.0532(6) Uani 1 1 d . . . . .
H39 H 0.316164 0.593287 0.751109 0.064 Uiso 1 1 calc R U . . .
C46 C 0.1974(3) 0.49473(5) 0.82299(14) 0.0434(5) Uani 1 1 d . . . . .
C28 C 0.5874(3) 0.66598(6) 0.40421(15) 0.0493(6) Uani 1 1 d . . . . .
H28 H 0.538093 0.684432 0.428164 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4152(3) 0.75671(6) 0.31569(15) 0.0465(6) Uani 1 1 d . . . . .
C1 C 0.8185(3) 0.74330(6) 0.17504(15) 0.0489(6) Uani 1 1 d . . . . .
C54 C -0.0782(3) 0.64320(6) 0.81955(16) 0.0533(6) Uani 1 1 d . . . . .
H54 H -0.119839 0.661734 0.791373 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4064(3) 0.61130(6) 0.09799(16) 0.0527(6) Uani 1 1 d . . . . .
C26 C 0.6582(3) 0.60847(6) 0.41393(16) 0.0522(6) Uani 1 1 d . . . . .
C5 C 0.6461(3) 0.78700(6) 0.12339(16) 0.0546(6) Uani 1 1 d . . . . .
H5 H 0.544822 0.794902 0.107360 0.065 Uiso 1 1 calc R U . . .
C9 C 0.5355(3) 0.66434(6) 0.09624(15) 0.0510(6) Uani 1 1 d . . . . .
H9 H 0.601631 0.679381 0.068496 0.061 Uiso 1 1 calc R U . . .
C45 C 0.2062(3) 0.50633(6) 0.60410(16) 0.0541(6) Uani 1 1 d . . . . .
H45A H 0.262346 0.488611 0.632880 0.081 Uiso 1 1 calc R U . . .
H45B H 0.278072 0.524678 0.596287 0.081 Uiso 1 1 calc R U . . .
H45C H 0.167210 0.498747 0.549114 0.081 Uiso 1 1 calc R U . . .
C27 C 0.5833(3) 0.63593(6) 0.44800(16) 0.0544(6) Uani 1 1 d . . . . .
H27 H 0.530387 0.634340 0.499987 0.065 Uiso 1 1 calc R U . . .
C10 C 0.5067(3) 0.63360(6) 0.05898(16) 0.0569(7) Uani 1 1 d . . . . .
H10 H 0.555315 0.628071 0.007557 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6417(3) 0.78926(6) 0.36248(16) 0.0528(6) Uani 1 1 d . . . . .
H20 H 0.750116 0.791127 0.377366 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7371(3) 0.64106(6) 0.29317(17) 0.0561(7) Uani 1 1 d . . . . .
H24 H 0.788748 0.642389 0.240780 0.067 Uiso 1 1 calc R U . . .
C31 C -0.2124(3) 0.50804(6) 0.68361(15) 0.0477(6) Uani 1 1 d . . . . .
C15 C 0.3944(3) 0.74042(7) 0.09835(17) 0.0599(7) Uani 1 1 d . . . . .
H15A H 0.341486 0.759201 0.123163 0.090 Uiso 1 1 calc R U . . .
H15B H 0.321597 0.721933 0.096196 0.090 Uiso 1 1 calc R U . . .
H15C H 0.427259 0.745831 0.041223 0.090 Uiso 1 1 calc R U . . .
C42 C 0.0973(4) 0.61230(7) 0.54874(17) 0.0658(8) Uani 1 1 d . . . . .
H42 H 0.041807 0.617043 0.497824 0.079 Uiso 1 1 calc R U . . .
C12 C 0.3353(3) 0.61986(6) 0.17449(16) 0.0554(6) Uani 1 1 d . . . . .
H12 H 0.266532 0.604993 0.201026 0.066 Uiso 1 1 calc R U . . .
C41 C 0.2080(4) 0.63442(7) 0.5819(2) 0.0651(8) Uani 1 1 d . . . . .
C43 C 0.0691(3) 0.58276(6) 0.59214(15) 0.0543(6) Uani 1 1 d . . . . .
H43 H -0.004456 0.567677 0.569038 0.065 Uiso 1 1 calc R U . . .
C35 C -0.0533(3) 0.46229(6) 0.63546(16) 0.0539(6) Uani 1 1 d . . . . .
H35 H 0.044466 0.453481 0.618333 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3192(3) 0.78484(6) 0.31789(18) 0.0605(7) Uani 1 1 d . . . . .
H17 H 0.210922 0.783365 0.302371 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7355(3) 0.61140(6) 0.33670(18) 0.0611(7) Uani 1 1 d . . . . .
H25 H 0.787371 0.593063 0.313734 0.073 Uiso 1 1 calc R U . . .
C47 C 0.2878(3) 0.46577(6) 0.82712(16) 0.0561(6) Uani 1 1 d . . . . .
H47 H 0.395098 0.466075 0.811167 0.067 Uiso 1 1 calc R U . . .
C50 C -0.0323(3) 0.46453(6) 0.87216(16) 0.0545(6) Uani 1 1 d . . . . .
H50 H -0.140277 0.463722 0.886739 0.065 Uiso 1 1 calc R U . . .
C59 C -0.1966(3) 0.52519(7) 0.89841(18) 0.0616(7) Uani 1 1 d . . . . .
H59A H -0.279176 0.512192 0.870726 0.092 Uiso 1 1 calc R U . . .
H59B H -0.232598 0.547710 0.903801 0.092 Uiso 1 1 calc R U . . .
H59C H -0.173443 0.516248 0.954419 0.092 Uiso 1 1 calc R U . . .
C30 C 0.8221(3) 0.73096(7) 0.39191(18) 0.0625(7) Uani 1 1 d . . . . .
H30A H 0.900177 0.743744 0.361520 0.094 Uiso 1 1 calc R U . . .
H30B H 0.862126 0.708861 0.400805 0.094 Uiso 1 1 calc R U . . .
H30C H 0.802396 0.741149 0.446464 0.094 Uiso 1 1 calc R U . . .
C2 C 0.9490(3) 0.76454(7) 0.17120(17) 0.0624(7) Uani 1 1 d . . . . .
H2 H 1.050678 0.757048 0.187818 0.075 Uiso 1 1 calc R U . . .
C40 C 0.2908(4) 0.62714(6) 0.65685(19) 0.0645(8) Uani 1 1 d . . . . .
H40 H 0.367396 0.641915 0.678415 0.077 Uiso 1 1 calc R U . . .
C19 C 0.5440(4) 0.81697(7) 0.36421(18) 0.0643(7) Uani 1 1 d . . . . .
H19 H 0.587847 0.837339 0.380090 0.077 Uiso 1 1 calc R U . . .
C49 C 0.0598(4) 0.43613(6) 0.87614(17) 0.0635(7) Uani 1 1 d . . . . .
H49 H 0.012918 0.416353 0.893620 0.076 Uiso 1 1 calc R U . . .
C4 C 0.7785(4) 0.80779(7) 0.11962(18) 0.0682(8) Uani 1 1 d . . . . .
H4 H 0.765190 0.829563 0.101055 0.082 Uiso 1 1 calc R U . . .
C32 C -0.3458(3) 0.48743(7) 0.68548(18) 0.0643(7) Uani 1 1 d . . . . .
H32 H -0.444003 0.495869 0.703043 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3830(4) 0.81497(7) 0.34288(19) 0.0688(8) Uani 1 1 d . . . . .
H18 H 0.318039 0.833718 0.345288 0.083 Uiso 1 1 calc R U . . .
C48 C 0.2191(4) 0.43645(6) 0.85484(18) 0.0647(8) Uani 1 1 d . . . . .
H48 H 0.280317 0.417192 0.858965 0.078 Uiso 1 1 calc R U . . .
C34 C -0.1879(4) 0.44241(7) 0.63715(19) 0.0702(8) Uani 1 1 d . . . . .
H34 H -0.179506 0.420226 0.621384 0.084 Uiso 1 1 calc R U . . .
C3 C 0.9294(4) 0.79664(8) 0.14300(19) 0.0721(8) Uani 1 1 d . . . . .
H3 H 1.017734 0.810730 0.139746 0.086 Uiso 1 1 calc R U . . .
C29 C 0.5651(4) 0.57232(7) 0.5240(2) 0.0818(10) Uani 1 1 d . . . . .
H29A H 0.601165 0.586319 0.570353 0.123 Uiso 1 1 calc R U . . .
H29B H 0.572716 0.549511 0.541318 0.123 Uiso 1 1 calc R U . . .
H29C H 0.455315 0.577521 0.509356 0.123 Uiso 1 1 calc R U . . .
C33 C -0.3347(4) 0.45471(8) 0.6617(2) 0.0756(9) Uani 1 1 d . . . . .
H33 H -0.424959 0.441070 0.662213 0.091 Uiso 1 1 calc R U . . .
C58 C 0.0669(4) 0.68292(8) 1.0150(2) 0.0885(10) Uani 1 1 d . . . . .
H58A H 0.009755 0.669416 1.055091 0.133 Uiso 1 1 calc R U . . .
H58B H 0.057865 0.705826 1.031150 0.133 Uiso 1 1 calc R U . . .
H58C H 0.178306 0.676605 1.015435 0.133 Uiso 1 1 calc R U . . .
C14 C 0.4448(4) 0.56986(8) -0.0103(2) 0.0845(10) Uani 1 1 d . . . . .
H14A H 0.414812 0.584699 -0.056047 0.127 Uiso 1 1 calc R U . . .
H14B H 0.410015 0.547783 -0.024489 0.127 Uiso 1 1 calc R U . . .
H14C H 0.559553 0.570097 -0.002367 0.127 Uiso 1 1 calc R U . . .
C44 C 0.1616(5) 0.67271(9) 0.4666(2) 0.1169(16) Uani 1 1 d . . . . .
H44A H 0.185160 0.656542 0.423351 0.175 Uiso 1 1 calc R U . . .
H44B H 0.195167 0.694242 0.447614 0.175 Uiso 1 1 calc R U . . .
H44C H 0.047945 0.672937 0.476609 0.175 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
S4 C46 1.750(2) . ?
S4 C37 1.877(2) . ?
S2 C16 1.752(2) . ?
S2 C7 1.871(2) . ?
S3 C31 1.747(2) . ?
S3 C60 1.864(2) . ?
S1 C1 1.744(3) . ?
S1 C22 1.874(2) . ?
O4 C55 1.369(3) . ?
O4 C58 1.418(3) . ?
O2 C26 1.371(3) . ?
O2 C29 1.422(4) . ?
O1 C11 1.375(3) . ?
O1 C14 1.423(3) . ?
N3 C36 1.403(3) . ?
N3 C37 1.458(3) . ?
N3 C45 1.464(3) . ?
N1 C6 1.397(3) . ?
N1 C15 1.462(3) . ?
N1 C7 1.462(3) . ?
N2 C21 1.401(3) . ?
N2 C30 1.459(3) . ?
N2 C22 1.467(3) . ?
N4 C51 1.401(3) . ?
N4 C60 1.461(3) . ?
N4 C59 1.464(3) . ?
O3 C41 1.380(3) . ?
O3 C44 1.427(4) . ?
C37 C38 1.534(3) . ?
C37 C60 1.573(3) . ?
C60 C52 1.532(3) . ?
C6 C5 1.400(3) . ?
C6 C1 1.401(3) . ?
C52 C57 1.383(3) . ?
C52 C53 1.394(3) . ?
C21 C20 1.395(3) . ?
C21 C16 1.399(3) . ?
C55 C56 1.374(3) . ?
C55 C54 1.385(3) . ?
C51 C50 1.393(3) . ?
C51 C46 1.401(3) . ?
C7 C8 1.532(3) . ?
C7 C22 1.569(3) . ?
C38 C43 1.382(3) . ?
C38 C39 1.393(3) . ?
C8 C9 1.385(3) . ?
C8 C13 1.395(3) . ?
C23 C28 1.381(3) . ?
C23 C24 1.397(3) . ?
C23 C22 1.532(3) . ?
C57 C56 1.389(3) . ?
C36 C35 1.395(3) . ?
C36 C31 1.398(3) . ?
C53 C54 1.377(3) . ?
C13 C12 1.375(3) . ?
C39 C40 1.384(3) . ?
C46 C47 1.389(3) . ?
C28 C27 1.391(3) . ?
C16 C17 1.387(3) . ?
C1 C2 1.384(3) . ?
C11 C10 1.374(3) . ?
C11 C12 1.382(3) . ?
C26 C25 1.378(4) . ?
C26 C27 1.380(3) . ?
C5 C4 1.385(4) . ?
C9 C10 1.387(3) . ?
C20 C19 1.381(3) . ?
C24 C25 1.374(3) . ?
C31 C32 1.386(3) . ?
C42 C41 1.376(4) . ?
C42 C43 1.391(4) . ?
C41 C40 1.376(4) . ?
C35 C34 1.377(4) . ?
C17 C18 1.378(4) . ?
C47 C48 1.385(4) . ?
C50 C49 1.378(4) . ?
C2 C3 1.375(4) . ?
C19 C18 1.375(4) . ?
C49 C48 1.370(4) . ?
C4 C3 1.376(4) . ?
C32 C33 1.373(4) . ?
C34 C33 1.378(4) . ?

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
C46 S4 C37 94.87(10) . . ?
C16 S2 C7 95.38(10) . . ?
C31 S3 C60 94.91(10) . . ?
C1 S1 C22 94.92(10) . . ?
C55 O4 C58 117.5(2) . . ?
C26 O2 C29 117.5(2) . . ?
C11 O1 C14 118.0(2) . . ?
C36 N3 C37 124.35(18) . . ?
C36 N3 C45 117.27(18) . . ?
C37 N3 C45 116.05(18) . . ?
C6 N1 C15 116.92(19) . . ?
C6 N1 C7 124.42(18) . . ?
C15 N1 C7 115.93(18) . . ?
C21 N2 C30 117.19(19) . . ?
C21 N2 C22 124.18(18) . . ?
C30 N2 C22 115.69(19) . . ?
C51 N4 C60 124.00(18) . . ?
C51 N4 C59 116.96(19) . . ?
C60 N4 C59 115.70(18) . . ?
C41 O3 C44 117.0(3) . . ?
N3 C37 C38 109.40(17) . . ?
N3 C37 C60 113.15(18) . . ?
C38 C37 C60 111.47(17) . . ?
N3 C37 S4 109.61(14) . . ?
C38 C37 S4 107.30(15) . . ?
C60 C37 S4 105.67(14) . . ?
N4 C60 C52 109.89(17) . . ?
N4 C60 C37 112.83(17) . . ?
C52 C60 C37 111.82(18) . . ?
N4 C60 S3 109.49(15) . . ?
C52 C60 S3 106.09(14) . . ?
C37 C60 S3 106.43(14) . . ?
N1 C6 C5 122.3(2) . . ?
N1 C6 C1 119.6(2) . . ?
C5 C6 C1 118.0(2) . . ?
C57 C52 C53 117.5(2) . . ?
C57 C52 C60 120.31(19) . . ?
C53 C52 C60 122.2(2) . . ?
C20 C21 C16 118.2(2) . . ?
C20 C21 N2 121.5(2) . . ?
C16 C21 N2 120.2(2) . . ?
O4 C55 C56 125.3(2) . . ?
O4 C55 C54 115.6(2) . . ?
C56 C55 C54 119.1(2) . . ?
C50 C51 N4 122.1(2) . . ?
C50 C51 C46 118.5(2) . . ?
N4 C51 C46 119.3(2) . . ?
N1 C7 C8 109.90(18) . . ?
N1 C7 C22 112.52(17) . . ?
C8 C7 C22 111.08(18) . . ?
N1 C7 S2 109.64(15) . . ?
C8 C7 S2 106.87(15) . . ?
C22 C7 S2 106.62(15) . . ?
C43 C38 C39 117.6(2) . . ?
C43 C38 C37 119.7(2) . . ?
C39 C38 C37 122.6(2) . . ?
C9 C8 C13 117.1(2) . . ?
C9 C8 C7 120.6(2) . . ?
C13 C8 C7 122.3(2) . . ?
C28 C23 C24 117.2(2) . . ?
C28 C23 C22 120.3(2) . . ?
C24 C23 C22 122.5(2) . . ?
C52 C57 C56 121.5(2) . . ?
N2 C22 C23 109.35(18) . . ?
N2 C22 C7 112.68(17) . . ?
C23 C22 C7 112.75(18) . . ?
N2 C22 S1 109.68(15) . . ?
C23 C22 S1 105.66(15) . . ?
C7 C22 S1 106.41(14) . . ?
C55 C56 C57 120.2(2) . . ?
C35 C36 C31 118.2(2) . . ?
C35 C36 N3 122.1(2) . . ?
C31 C36 N3 119.7(2) . . ?
C54 C53 C52 121.3(2) . . ?
C12 C13 C8 121.5(2) . . ?
C40 C39 C38 121.0(3) . . ?
C47 C46 C51 120.2(2) . . ?
C47 C46 S4 121.42(19) . . ?
C51 C46 S4 118.37(17) . . ?
C23 C28 C27 121.9(2) . . ?
C17 C16 C21 120.5(2) . . ?
C17 C16 S2 121.31(19) . . ?
C21 C16 S2 118.17(18) . . ?
C2 C1 C6 120.7(2) . . ?
C2 C1 S1 120.8(2) . . ?
C6 C1 S1 118.51(17) . . ?
C53 C54 C55 120.5(2) . . ?
O1 C11 C10 124.8(2) . . ?
O1 C11 C12 115.9(2) . . ?
C10 C11 C12 119.3(2) . . ?
O2 C26 C25 115.9(2) . . ?
O2 C26 C27 125.0(2) . . ?
C25 C26 C27 119.1(2) . . ?
C4 C5 C6 120.3(3) . . ?
C8 C9 C10 121.7(2) . . ?
C26 C27 C28 119.7(2) . . ?
C11 C10 C9 120.0(2) . . ?
C19 C20 C21 120.4(2) . . ?
C25 C24 C23 121.2(2) . . ?
C32 C31 C36 120.4(2) . . ?
C32 C31 S3 120.57(19) . . ?
C36 C31 S3 119.05(18) . . ?
C41 C42 C43 119.3(3) . . ?
C13 C12 C11 120.4(2) . . ?
C42 C41 C40 120.1(2) . . ?
C42 C41 O3 124.3(3) . . ?
C40 C41 O3 115.6(3) . . ?
C38 C43 C42 121.8(3) . . ?
C34 C35 C36 120.3(3) . . ?
C18 C17 C16 120.6(3) . . ?
C24 C25 C26 120.9(2) . . ?
C48 C47 C46 120.4(3) . . ?
C49 C50 C51 120.3(3) . . ?
C3 C2 C1 120.5(3) . . ?
C41 C40 C39 120.1(3) . . ?
C18 C19 C20 121.2(3) . . ?
C48 C49 C50 121.3(2) . . ?
C3 C4 C5 120.8(3) . . ?
C33 C32 C31 120.8(3) . . ?
C19 C18 C17 119.2(3) . . ?
C49 C48 C47 119.3(2) . . ?
C35 C34 C33 121.3(3) . . ?
C2 C3 C4 119.6(3) . . ?
C32 C33 C34 119.0(3) . . ?

_refine_diff_density_max         0.211
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_[Ph_MBTiazine]2
_database_code_depnum_ccdc_archive 'CCDC 2301252'
loop_
_audit_author_name
_audit_author_address
'Aijaz Shaikh'
;Institute of Chemical Technology Indian Oil Odisha Campus Bhubaneswar
India
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2024-01-24 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         ?
_chemical_formula_sum            'C28 H24 N2 S2'
_chemical_formula_weight         452.61

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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.936(2)
_cell_length_b                   7.9150(11)
_cell_length_c                   20.365(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.947(4)
_cell_angle_gamma                90
_cell_volume                     2263.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4232
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             952.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.255
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5592
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29482
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.785
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5213
_reflns_number_gt                2569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4089P] 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         5196
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2531
_refine_ls_wR_factor_gt          0.1883
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_restrained_S_all      1.223
_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 0.33025(8) 0.11686(13) 0.69501(5) 0.0548(3) Uani 1 1 d . . . . .
S2 S 0.40904(8) 0.40670(17) 0.53744(6) 0.0710(4) Uani 1 1 d . . . . .
N1 N 0.2652(2) 0.3872(4) 0.60811(17) 0.0532(8) Uani 1 1 d . . . . .
N2 N 0.3463(2) 0.0895(5) 0.55310(18) 0.0588(9) Uani 1 1 d . . . . .
C8 C 0.4208(3) 0.4143(5) 0.7026(2) 0.0503(10) Uani 1 1 d . . . . .
C7 C 0.3548(3) 0.3004(5) 0.64646(19) 0.0490(9) Uani 1 1 d . . . . .
C6 C 0.2264(3) 0.4040(5) 0.5362(2) 0.0524(10) Uani 1 1 d . . . . .
C28 C 0.4024(3) 0.2253(5) 0.5950(2) 0.0527(10) Uani 1 1 d . . . . .
C14 C 0.2461(3) 0.0242(5) 0.6228(2) 0.0533(10) Uani 1 1 d . . . . .
C20 C 0.5052(3) 0.1676(6) 0.6309(2) 0.0552(10) Uani 1 1 d . . . . .
C19 C 0.2629(3) 0.0213(5) 0.5587(2) 0.0533(10) Uani 1 1 d . . . . .
C5 C 0.1292(3) 0.4145(5) 0.5016(2) 0.0607(11) Uani 1 1 d . . . . .
H5 H 0.087948 0.401434 0.526575 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4918(3) 0.3477(5) 0.7611(2) 0.0577(11) Uani 1 1 d . . . . .
H13 H 0.499578 0.231194 0.765206 0.069 Uiso 1 1 calc R U . . .
C1 C 0.2854(3) 0.4204(5) 0.4952(2) 0.0584(11) Uani 1 1 d . . . . .
C4 C 0.0921(3) 0.4442(5) 0.4300(3) 0.0670(12) Uani 1 1 d . . . . .
H4 H 0.026491 0.453295 0.408343 0.080 Uiso 1 1 calc R U . . .
C9 C 0.4109(3) 0.5906(5) 0.6988(2) 0.0633(12) Uani 1 1 d . . . . .
H9 H 0.365043 0.639800 0.660447 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5505(3) 0.4497(6) 0.8127(2) 0.0639(12) Uani 1 1 d . . . . .
H12 H 0.598110 0.402144 0.850439 0.077 Uiso 1 1 calc R U . . .
C21 C 0.5238(3) -0.0016(6) 0.6477(2) 0.0636(12) Uani 1 1 d . . . . .
H21 H 0.473367 -0.077574 0.637648 0.076 Uiso 1 1 calc R U . . .
C18 C 0.1951(3) -0.0581(5) 0.5021(2) 0.0636(12) Uani 1 1 d . . . . .
H18 H 0.205218 -0.065506 0.459566 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2036(3) 0.4260(6) 0.6486(2) 0.0709(13) Uani 1 1 d . . . . .
H26A H 0.173368 0.533355 0.634108 0.106 Uiso 1 1 calc R U . . .
H26B H 0.241013 0.430196 0.697328 0.106 Uiso 1 1 calc R U . . .
H26C H 0.155795 0.339845 0.640781 0.106 Uiso 1 1 calc R U . . .
C3 C 0.1504(4) 0.4605(6) 0.3907(3) 0.0737(13) Uani 1 1 d . . . . .
H3 H 0.125349 0.481274 0.342946 0.088 Uiso 1 1 calc R U . . .
C15 C 0.1625(3) -0.0420(6) 0.6276(3) 0.0657(12) Uani 1 1 d . . . . .
H15 H 0.150794 -0.034672 0.669586 0.079 Uiso 1 1 calc R U . . .
C25 C 0.5829(3) 0.2770(6) 0.6453(2) 0.0683(12) Uani 1 1 d . . . . .
H25 H 0.572581 0.391035 0.634355 0.082 Uiso 1 1 calc R U . . .
C2 C 0.2475(4) 0.4449(6) 0.4244(3) 0.0724(13) Uani 1 1 d . . . . .
H2 H 0.288002 0.451164 0.398540 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5385(4) 0.6230(6) 0.8083(3) 0.0729(13) Uani 1 1 d . . . . .
H11 H 0.577401 0.692080 0.843435 0.087 Uiso 1 1 calc R U . . .
C10 C 0.4694(4) 0.6928(6) 0.7522(3) 0.0729(13) Uani 1 1 d . . . . .
H10 H 0.461269 0.809424 0.749649 0.088 Uiso 1 1 calc R U . . .
C17 C 0.1131(4) -0.1260(6) 0.5086(3) 0.0750(14) Uani 1 1 d . . . . .
H17 H 0.068356 -0.177529 0.470364 0.090 Uiso 1 1 calc R U . . .
C16 C 0.0971(4) -0.1180(6) 0.5711(3) 0.0741(14) Uani 1 1 d . . . . .
H16 H 0.041921 -0.164256 0.575034 0.089 Uiso 1 1 calc R U . . .
C24 C 0.6748(3) 0.2178(8) 0.6757(2) 0.0770(14) Uani 1 1 d . . . . .
H24 H 0.725737 0.292329 0.684441 0.092 Uiso 1 1 calc R U . . .
C22 C 0.6164(4) -0.0595(6) 0.6795(2) 0.0721(13) Uani 1 1 d . . . . .
H22 H 0.627562 -0.172872 0.691596 0.087 Uiso 1 1 calc R U . . .
C23 C 0.6919(4) 0.0517(8) 0.6931(3) 0.0806(15) Uani 1 1 d . . . . .
H23 H 0.754063 0.013361 0.714019 0.097 Uiso 1 1 calc R U . . .
C27 C 0.3712(4) 0.0359(7) 0.4925(2) 0.0812(15) Uani 1 1 d . . . . .
H27A H 0.364626 -0.084440 0.487270 0.122 Uiso 1 1 calc R U . . .
H27B H 0.435873 0.067343 0.499352 0.122 Uiso 1 1 calc R U . . .
H27C H 0.329454 0.089893 0.451140 0.122 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 C14 1.738(4) . ?
S1 C7 1.863(4) . ?
S2 C1 1.755(5) . ?
S2 C28 1.877(4) . ?
N1 C6 1.386(5) . ?
N1 C26 1.462(5) . ?
N1 C7 1.470(5) . ?
N2 C19 1.398(5) . ?
N2 C28 1.448(5) . ?
N2 C27 1.469(5) . ?
C8 C13 1.400(6) . ?
C8 C9 1.402(6) . ?
C8 C7 1.524(5) . ?
C7 C28 1.570(5) . ?
C6 C5 1.383(6) . ?
C6 C1 1.411(6) . ?
C28 C20 1.528(6) . ?
C14 C15 1.388(6) . ?
C14 C19 1.411(6) . ?
C20 C21 1.387(6) . ?
C20 C25 1.396(6) . ?
C19 C18 1.398(6) . ?
C5 C4 1.390(6) . ?
C13 C12 1.377(6) . ?
C1 C2 1.371(6) . ?
C4 C3 1.376(7) . ?
C9 C10 1.398(6) . ?
C12 C11 1.382(6) . ?
C21 C22 1.391(6) . ?
C18 C17 1.386(6) . ?
C3 C2 1.381(7) . ?
C15 C16 1.368(6) . ?
C25 C24 1.382(6) . ?
C11 C10 1.368(7) . ?
C17 C16 1.374(6) . ?
C24 C23 1.363(7) . ?
C22 C23 1.382(7) . ?

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
C14 S1 C7 95.57(18) . . ?
C1 S2 C28 94.72(18) . . ?
C6 N1 C26 117.3(3) . . ?
C6 N1 C7 125.7(3) . . ?
C26 N1 C7 115.7(3) . . ?
C19 N2 C28 126.3(3) . . ?
C19 N2 C27 116.5(4) . . ?
C28 N2 C27 116.6(3) . . ?
C13 C8 C9 117.2(4) . . ?
C13 C8 C7 121.6(4) . . ?
C9 C8 C7 121.2(4) . . ?
N1 C7 C8 111.1(3) . . ?
N1 C7 C28 111.1(3) . . ?
C8 C7 C28 113.6(3) . . ?
N1 C7 S1 109.7(2) . . ?
C8 C7 S1 104.9(2) . . ?
C28 C7 S1 106.0(3) . . ?
C5 C6 N1 122.2(4) . . ?
C5 C6 C1 116.8(4) . . ?
N1 C6 C1 120.9(4) . . ?
N2 C28 C20 110.2(3) . . ?
N2 C28 C7 111.8(3) . . ?
C20 C28 C7 113.8(3) . . ?
N2 C28 S2 110.1(3) . . ?
C20 C28 S2 105.6(3) . . ?
C7 C28 S2 105.1(3) . . ?
C15 C14 C19 120.5(4) . . ?
C15 C14 S1 120.5(3) . . ?
C19 C14 S1 118.9(3) . . ?
C21 C20 C25 117.7(4) . . ?
C21 C20 C28 119.4(4) . . ?
C25 C20 C28 122.9(4) . . ?
N2 C19 C18 121.4(4) . . ?
N2 C19 C14 121.0(4) . . ?
C18 C19 C14 117.6(4) . . ?
C6 C5 C4 121.3(4) . . ?
C12 C13 C8 122.0(4) . . ?
C2 C1 C6 121.2(4) . . ?
C2 C1 S2 120.8(4) . . ?
C6 C1 S2 118.0(3) . . ?
C3 C4 C5 121.3(4) . . ?
C10 C9 C8 120.4(4) . . ?
C13 C12 C11 119.8(4) . . ?
C20 C21 C22 121.1(5) . . ?
C17 C18 C19 120.7(4) . . ?
C4 C3 C2 117.9(5) . . ?
C16 C15 C14 120.5(4) . . ?
C24 C25 C20 120.8(5) . . ?
C1 C2 C3 121.5(5) . . ?
C10 C11 C12 120.0(4) . . ?
C11 C10 C9 120.6(4) . . ?
C16 C17 C18 120.7(5) . . ?
C15 C16 C17 120.0(4) . . ?
C23 C24 C25 120.8(5) . . ?
C23 C22 C21 119.8(5) . . ?
C24 C23 C22 119.7(5) . . ?

_refine_diff_density_max         0.640
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_T_S2
_database_code_depnum_ccdc_archive 'CCDC 2293751'
loop_
_audit_author_name
_audit_author_address
'Aijaz Shaikh'
;Institute of Chemical Technology Indian Oil Odisha Campus Bhubaneswar
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 N2 O2 S2'
_chemical_formula_sum            'C30 H28 N2 O2 S2'
_chemical_formula_weight         512.66

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      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                   16.7536(11)
_cell_length_b                   20.1967(13)
_cell_length_c                   7.9477(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2689.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.228
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57528
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6177
_reflns_number_gt                4670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+0.5484P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1886 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6155
_refine_ls_number_parameters     330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.64912(5) 0.70817(4) 0.67876(13) 0.0512(2) Uani 1 1 d . . . . .
S1 S 0.61638(6) 0.63062(4) 0.53212(13) 0.0531(3) Uani 1 1 d . . . . .
O2 O 0.6387(3) 0.87256(17) 0.9182(5) 0.0892(11) Uani 1 1 d . . . . .
N2 N 0.7441(2) 0.81235(17) 0.8343(4) 0.0577(8) Uani 1 1 d . . . . .
N1 N 0.53749(19) 0.55643(15) 0.2616(4) 0.0546(8) Uani 1 1 d . . . . .
O1 O 0.5970(2) 0.45799(14) 0.3103(5) 0.0811(10) Uani 1 1 d . . . . .
C22 C 0.6810(3) 0.85340(18) 0.8036(5) 0.0587(10) Uani 1 1 d . . . . .
C6 C 0.5428(2) 0.62624(16) 0.2276(5) 0.0469(8) Uani 1 1 d . . . . .
C1 C 0.5818(2) 0.66739(16) 0.3409(4) 0.0449(8) Uani 1 1 d . . . . .
C16 C 0.7493(2) 0.72645(17) 0.6183(5) 0.0476(8) Uani 1 1 d . . . . .
C8 C 0.6799(2) 0.54135(16) 0.1940(5) 0.0495(8) Uani 1 1 d . . . . .
C13 C 0.7491(2) 0.52493(18) 0.2816(6) 0.0568(10) Uani 1 1 d . . . . .
H13 H 0.745794 0.498954 0.377938 0.068 Uiso 1 1 calc R U . . .
C23 C 0.6647(2) 0.87748(18) 0.6298(5) 0.0541(9) Uani 1 1 d . . . . .
C24 C 0.7237(3) 0.89799(18) 0.5193(6) 0.0601(10) Uani 1 1 d . . . . .
H24 H 0.776994 0.889636 0.544132 0.072 Uiso 1 1 calc R U . . .
C2 C 0.5904(2) 0.73466(17) 0.3036(5) 0.0516(9) Uani 1 1 d . . . . .
H2 H 0.618206 0.762315 0.376600 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6870(2) 0.57744(18) 0.0470(6) 0.0551(9) Uani 1 1 d . . . . .
H9 H 0.641612 0.587358 -0.015586 0.066 Uiso 1 1 calc R U . . .
C21 C 0.7872(2) 0.77753(18) 0.7065(5) 0.0513(9) Uani 1 1 d . . . . .
C3 C 0.5577(2) 0.75968(19) 0.1582(6) 0.0585(9) Uani 1 1 d . . . . .
H3 H 0.563824 0.804313 0.132520 0.070 Uiso 1 1 calc R U . . .
C10 C 0.7607(2) 0.5989(2) -0.0076(6) 0.0606(10) Uani 1 1 d . . . . .
H10 H 0.764184 0.623428 -0.106288 0.073 Uiso 1 1 calc R U . . .
C4 C 0.5154(3) 0.7188(2) 0.0496(6) 0.0633(10) Uani 1 1 d . . . . .
H4 H 0.492117 0.736367 -0.046823 0.076 Uiso 1 1 calc R U . . .
C12 C 0.8227(3) 0.5470(2) 0.2259(6) 0.0613(11) Uani 1 1 d . . . . .
H12 H 0.868274 0.536466 0.286937 0.074 Uiso 1 1 calc R U . . .
C25 C 0.7040(3) 0.9306(2) 0.3729(6) 0.0679(12) Uani 1 1 d . . . . .
H25 H 0.744552 0.943401 0.299858 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6024(3) 0.51519(18) 0.2602(5) 0.0561(9) Uani 1 1 d . . . . .
C11 C 0.8295(2) 0.58469(19) 0.0809(6) 0.0585(10) Uani 1 1 d . . . . .
C5 C 0.5080(2) 0.6524(2) 0.0842(6) 0.0594(10) Uani 1 1 d . . . . .
H5 H 0.479548 0.625076 0.011532 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7911(2) 0.6931(2) 0.4933(6) 0.0647(11) Uani 1 1 d . . . . .
H17 H 0.766126 0.660271 0.430185 0.078 Uiso 1 1 calc R U . . .
C28 C 0.5860(3) 0.8898(2) 0.5857(7) 0.0694(12) Uani 1 1 d . . . . .
H28 H 0.545191 0.875803 0.656695 0.083 Uiso 1 1 calc R U . . .
C27 C 0.5670(3) 0.9223(2) 0.4390(7) 0.0752(13) Uani 1 1 d . . . . .
H27 H 0.513594 0.928968 0.411880 0.090 Uiso 1 1 calc R U . . .
C26 C 0.6252(3) 0.9451(2) 0.3312(6) 0.0691(12) Uani 1 1 d . . . . .
C18 C 0.8701(3) 0.7090(3) 0.4636(8) 0.0806(15) Uani 1 1 d . . . . .
H18 H 0.898205 0.686516 0.380495 0.097 Uiso 1 1 calc R U . . .
C20 C 0.8663(2) 0.7921(2) 0.6749(7) 0.0651(10) Uani 1 1 d . . . . .
H20 H 0.891630 0.825516 0.735233 0.078 Uiso 1 1 calc R U . . .
C30 C 0.7658(4) 0.7976(3) 1.0100(6) 0.0849(14) Uani 1 1 d . . . . .
H30A H 0.744169 0.831069 1.082578 0.127 Uiso 1 1 calc R U . . .
H30B H 0.822830 0.796770 1.020811 0.127 Uiso 1 1 calc R U . . .
H30C H 0.744419 0.755178 1.041180 0.127 Uiso 1 1 calc R U . . .
C14 C 0.9091(3) 0.6095(2) 0.0212(8) 0.0815(14) Uani 1 1 d . . . . .
H14A H 0.944225 0.572627 0.002771 0.122 Uiso 1 1 calc R U . . .
H14B H 0.931730 0.638243 0.104801 0.122 Uiso 1 1 calc R U . . .
H14C H 0.902350 0.633482 -0.082081 0.122 Uiso 1 1 calc R U . . .
C19 C 0.9075(3) 0.7574(2) 0.5546(7) 0.0779(14) Uani 1 1 d . . . . .
H19 H 0.961029 0.766868 0.534807 0.093 Uiso 1 1 calc R U . . .
C15 C 0.4599(3) 0.5305(2) 0.3113(9) 0.0843(15) Uani 1 1 d . . . . .
H15A H 0.460917 0.482991 0.307063 0.127 Uiso 1 1 calc R U . . .
H15B H 0.419675 0.546772 0.235797 0.127 Uiso 1 1 calc R U . . .
H15C H 0.447818 0.544598 0.423832 0.127 Uiso 1 1 calc R U . . .
C29 C 0.6055(4) 0.9856(3) 0.1791(7) 0.0959(17) Uani 1 1 d . . . . .
H29A H 0.617437 0.960674 0.079461 0.144 Uiso 1 1 calc R U . . .
H29B H 0.636660 1.025520 0.180011 0.144 Uiso 1 1 calc R U . . .
H29C H 0.549774 0.996707 0.180350 0.144 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C16 1.785(4) . ?
S2 S1 2.0278(13) . ?
S1 C1 1.788(4) . ?
O2 C22 1.217(5) . ?
N2 C22 1.365(5) . ?
N2 C21 1.431(5) . ?
N2 C30 1.474(6) . ?
N1 C7 1.369(5) . ?
N1 C6 1.438(5) . ?
N1 C15 1.457(5) . ?
O1 C7 1.225(5) . ?
C22 C23 1.489(6) . ?
C6 C5 1.385(6) . ?
C6 C1 1.388(5) . ?
C1 C2 1.398(5) . ?
C16 C17 1.390(5) . ?
C16 C21 1.399(5) . ?
C8 C9 1.382(6) . ?
C8 C13 1.391(5) . ?
C8 C7 1.498(6) . ?
C13 C12 1.384(6) . ?
C23 C24 1.386(6) . ?
C23 C28 1.387(6) . ?
C24 C25 1.377(6) . ?
C2 C3 1.375(6) . ?
C9 C10 1.379(6) . ?
C21 C20 1.380(5) . ?
C3 C4 1.389(6) . ?
C10 C11 1.380(6) . ?
C4 C5 1.375(6) . ?
C12 C11 1.385(6) . ?
C25 C26 1.393(7) . ?
C11 C14 1.502(6) . ?
C17 C18 1.382(6) . ?
C28 C27 1.375(7) . ?
C27 C26 1.377(7) . ?
C26 C29 1.496(7) . ?
C18 C19 1.369(7) . ?
C20 C19 1.372(7) . ?

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
C16 S2 S1 105.04(12) . . ?
C1 S1 S2 104.80(12) . . ?
C22 N2 C21 124.2(3) . . ?
C22 N2 C30 118.9(4) . . ?
C21 N2 C30 116.6(4) . . ?
C7 N1 C6 123.0(3) . . ?
C7 N1 C15 119.5(3) . . ?
C6 N1 C15 117.3(3) . . ?
O2 C22 N2 120.6(4) . . ?
O2 C22 C23 118.9(4) . . ?
N2 C22 C23 120.4(4) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 N1 120.1(3) . . ?
C1 C6 N1 119.6(3) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 S1 117.1(2) . . ?
C2 C1 S1 123.4(3) . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 S2 124.4(3) . . ?
C21 C16 S2 116.4(3) . . ?
C9 C8 C13 118.5(4) . . ?
C9 C8 C7 123.8(4) . . ?
C13 C8 C7 117.5(4) . . ?
C12 C13 C8 120.3(4) . . ?
C24 C23 C28 117.7(4) . . ?
C24 C23 C22 123.7(4) . . ?
C28 C23 C22 117.9(4) . . ?
C25 C24 C23 120.5(4) . . ?
C3 C2 C1 119.6(4) . . ?
C10 C9 C8 120.5(4) . . ?
C20 C21 C16 120.1(4) . . ?
C20 C21 N2 120.6(4) . . ?
C16 C21 N2 119.3(3) . . ?
C2 C3 C4 120.5(4) . . ?
C9 C10 C11 121.5(4) . . ?
C5 C4 C3 120.1(4) . . ?
C13 C12 C11 121.1(4) . . ?
C24 C25 C26 121.9(5) . . ?
O1 C7 N1 120.8(4) . . ?
O1 C7 C8 120.7(4) . . ?
N1 C7 C8 118.5(3) . . ?
C10 C11 C12 117.9(4) . . ?
C10 C11 C14 120.8(5) . . ?
C12 C11 C14 121.3(4) . . ?
C4 C5 C6 119.9(4) . . ?
C18 C17 C16 119.4(4) . . ?
C27 C28 C23 121.3(4) . . ?
C26 C27 C28 121.6(5) . . ?
C27 C26 C25 116.9(4) . . ?
C27 C26 C29 122.0(5) . . ?
C25 C26 C29 121.1(5) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C20 C21 120.1(4) . . ?
C18 C19 C20 120.2(4) . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_Ph_S2
_database_code_depnum_ccdc_archive 'CCDC 2293750'
loop_
_audit_author_name
_audit_author_address
'Aijaz Shaikh'
;Institute of Chemical Technology Indian Oil Odisha Campus Bhubaneswar
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-01-24 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         ?
_chemical_formula_sum            'C28 H24 N2 O2 S2'
_chemical_formula_weight         484.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.1309(17)
_cell_length_b                   7.8519(4)
_cell_length_c                   12.8580(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.938(2)
_cell_angle_gamma                90
_cell_volume                     2429.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6815
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.06

_exptl_crystal_description       Block
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             1016.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.248
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23084
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2812
_reflns_number_gt                2130
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+2.1680P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0036(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2800
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.54216(2) 0.69259(6) 0.78411(4) 0.04992(19) Uani 1 1 d . . . . .
N1 N 0.65551(6) 0.6686(2) 0.79455(12) 0.0422(4) Uani 1 1 d . . . . .
O1 O 0.72508(6) 0.8537(2) 0.81697(12) 0.0677(5) Uani 1 1 d . . . . .
C6 C 0.61961(6) 0.5392(2) 0.72450(13) 0.0372(4) Uani 1 1 d . . . . .
C1 C 0.56379(6) 0.5337(2) 0.71084(14) 0.0385(4) Uani 1 1 d . . . . .
C2 C 0.52948(7) 0.4080(2) 0.64345(16) 0.0473(4) Uani 1 1 d . . . . .
H2 H 0.492265 0.403549 0.633247 0.057 Uiso 1 1 calc R U . . .
C7 C 0.68329(7) 0.7797(2) 0.75341(16) 0.0458(4) Uani 1 1 d . . . . .
C5 C 0.64034(7) 0.4180(2) 0.67316(15) 0.0449(4) Uani 1 1 d . . . . .
H5 H 0.677604 0.420703 0.683620 0.054 Uiso 1 1 calc R U . . .
C14 C 0.67900(8) 0.6357(3) 0.91669(16) 0.0561(5) Uani 1 1 d . . . . .
H14A H 0.713846 0.577373 0.937158 0.084 Uiso 1 1 calc R U . . .
H14B H 0.653728 0.566451 0.936025 0.084 Uiso 1 1 calc R U . . .
H14C H 0.684769 0.741867 0.956707 0.084 Uiso 1 1 calc R U . . .
C8 C 0.66065(7) 0.8143(2) 0.62928(16) 0.0445(4) Uani 1 1 d . . . . .
C9 C 0.60468(8) 0.8385(3) 0.56454(17) 0.0527(5) Uani 1 1 d . . . . .
H9 H 0.578793 0.825979 0.597184 0.063 Uiso 1 1 calc R U . . .
C4 C 0.60608(9) 0.2934(2) 0.60674(17) 0.0515(5) Uani 1 1 d . . . . .
H4 H 0.620105 0.212172 0.572248 0.062 Uiso 1 1 calc R U . . .
C3 C 0.55071(9) 0.2895(3) 0.59145(17) 0.0531(5) Uani 1 1 d . . . . .
H3 H 0.527487 0.206172 0.545646 0.064 Uiso 1 1 calc R U . . .
C13 C 0.69848(9) 0.8342(3) 0.57907(19) 0.0612(6) Uani 1 1 d . . . . .
H13 H 0.736252 0.821061 0.622021 0.073 Uiso 1 1 calc R U . . .
C10 C 0.58707(9) 0.8813(3) 0.45129(19) 0.0613(6) Uani 1 1 d . . . . .
H10 H 0.549537 0.899867 0.408602 0.074 Uiso 1 1 calc R U . . .
C11 C 0.62506(10) 0.8962(3) 0.40211(19) 0.0646(6) Uani 1 1 d . . . . .
H11 H 0.613112 0.921629 0.325643 0.078 Uiso 1 1 calc R U . . .
C12 C 0.68060(11) 0.8735(3) 0.4657(2) 0.0708(6) Uani 1 1 d . . . . .
H12 H 0.706276 0.884585 0.432450 0.085 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 1.7830(17) . ?
S1 S1 2.0293(9) 2_656 ?
N1 C7 1.366(2) . ?
N1 C6 1.437(2) . ?
N1 C14 1.469(2) . ?
O1 C7 1.226(2) . ?
C6 C5 1.383(2) . ?
C6 C1 1.400(2) . ?
C1 C2 1.386(2) . ?
C2 C3 1.382(3) . ?
C7 C8 1.495(3) . ?
C5 C4 1.375(3) . ?
C8 C9 1.385(3) . ?
C8 C13 1.384(3) . ?
C9 C10 1.387(3) . ?
C4 C3 1.382(3) . ?
C13 C12 1.381(3) . ?
C10 C11 1.374(3) . ?
C11 C12 1.372(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 S1 106.61(6) . 2_656 ?
C7 N1 C6 121.61(14) . . ?
C7 N1 C14 117.54(15) . . ?
C6 N1 C14 116.40(15) . . ?
C5 C6 C1 120.08(16) . . ?
C5 C6 N1 120.29(14) . . ?
C1 C6 N1 119.61(15) . . ?
C2 C1 C6 119.25(16) . . ?
C2 C1 S1 124.57(13) . . ?
C6 C1 S1 116.18(13) . . ?
C3 C2 C1 119.86(16) . . ?
O1 C7 N1 120.94(17) . . ?
O1 C7 C8 120.29(17) . . ?
N1 C7 C8 118.73(15) . . ?
C4 C5 C6 120.30(16) . . ?
C9 C8 C13 118.87(19) . . ?
C9 C8 C7 123.53(17) . . ?
C13 C8 C7 117.45(17) . . ?
C8 C9 C10 120.32(19) . . ?
C5 C4 C3 119.74(17) . . ?
C2 C3 C4 120.76(17) . . ?
C12 C13 C8 120.5(2) . . ?
C11 C10 C9 120.0(2) . . ?
C12 C11 C10 120.0(2) . . ?
C11 C12 C13 120.2(2) . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.037



####################################################################### 
# 
# 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_Cy_S2
_database_code_depnum_ccdc_archive 'CCDC 2293749'
loop_
_audit_author_name
_audit_author_address
'Aijaz Shaikh'
;Institute of Chemical Technology Indian Oil Odisha Campus Bhubaneswar
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H36 N2 O2 S2'
_chemical_formula_weight         496.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.932(7)
_cell_length_b                   9.723(3)
_cell_length_c                   12.611(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.816(10)
_cell_angle_gamma                90
_cell_volume                     2684.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5111
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      26.38

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             1064.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.225
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18065
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.654
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3125
_reflns_number_gt                2099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+2.0501P] 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         3098
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.009
_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 0.45414(3) 0.33313(7) 0.22172(6) 0.0664(2) Uani 1 1 d . . . . .
N1 N 0.33500(8) 0.35612(19) 0.22179(16) 0.0567(5) Uani 1 1 d . . . . .
O1 O 0.28821(9) 0.1530(2) 0.20694(18) 0.0858(6) Uani 1 1 d . . . . .
C1 C 0.43488(9) 0.4656(2) 0.29835(18) 0.0499(5) Uani 1 1 d . . . . .
C6 C 0.37493(9) 0.4632(2) 0.28830(18) 0.0491(5) Uani 1 1 d . . . . .
C2 C 0.47346(10) 0.5698(2) 0.3614(2) 0.0596(6) Uani 1 1 d . . . . .
H2 H 0.513755 0.572378 0.369029 0.071 Uiso 1 1 calc R U . . .
C7 C 0.32566(10) 0.2367(2) 0.2686(2) 0.0601(6) Uani 1 1 d . . . . .
C3 C 0.45189(12) 0.6698(2) 0.4128(2) 0.0653(6) Uani 1 1 d . . . . .
H3 H 0.478160 0.738324 0.456673 0.078 Uiso 1 1 calc R U . . .
C8 C 0.36133(11) 0.2117(2) 0.3959(2) 0.0618(6) Uani 1 1 d . . . . .
H8 H 0.394294 0.279702 0.424879 0.074 Uiso 1 1 calc R U . . .
C5 C 0.35368(10) 0.5661(2) 0.3378(2) 0.0593(6) Uani 1 1 d . . . . .
H5 H 0.313200 0.565616 0.329147 0.071 Uiso 1 1 calc R U . . .
C4 C 0.39230(12) 0.6694(2) 0.4001(2) 0.0647(6) Uani 1 1 d . . . . .
H4 H 0.377978 0.738764 0.433367 0.078 Uiso 1 1 calc R U . . .
C14 C 0.29889(14) 0.3854(3) 0.0991(2) 0.0907(9) Uani 1 1 d . . . . .
H14A H 0.303101 0.310849 0.052863 0.136 Uiso 1 1 calc R U . . .
H14B H 0.313198 0.468887 0.077925 0.136 Uiso 1 1 calc R U . . .
H14C H 0.256698 0.395483 0.085899 0.136 Uiso 1 1 calc R U . . .
C13 C 0.38992(15) 0.0686(3) 0.4181(3) 0.0843(8) Uani 1 1 d . . . . .
H13A H 0.358124 0.000311 0.383838 0.101 Uiso 1 1 calc R U . . .
H13B H 0.418180 0.061039 0.380760 0.101 Uiso 1 1 calc R U . . .
C9 C 0.32080(16) 0.2305(4) 0.4606(3) 0.0946(10) Uani 1 1 d . . . . .
H9A H 0.305501 0.324110 0.450213 0.114 Uiso 1 1 calc R U . . .
H9B H 0.286043 0.169029 0.428595 0.114 Uiso 1 1 calc R U . . .
C12 C 0.42357(17) 0.0393(3) 0.5463(3) 0.0946(9) Uani 1 1 d . . . . .
H12A H 0.439044 -0.054171 0.556757 0.114 Uiso 1 1 calc R U . . .
H12B H 0.458202 0.101022 0.578860 0.114 Uiso 1 1 calc R U . . .
C11 C 0.3832(2) 0.0570(4) 0.6097(3) 0.1131(13) Uani 1 1 d . . . . .
H11A H 0.406768 0.043464 0.692028 0.136 Uiso 1 1 calc R U . . .
H11B H 0.351004 -0.011565 0.583437 0.136 Uiso 1 1 calc R U . . .
C10 C 0.3548(2) 0.2014(5) 0.5886(3) 0.1254(14) Uani 1 1 d . . . . .
H10A H 0.326884 0.209306 0.626582 0.151 Uiso 1 1 calc R U . . .
H10B H 0.386824 0.269363 0.622397 0.151 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 1.779(2) . ?
S1 S1 2.0156(14) 2_655 ?
N1 C7 1.362(3) . ?
N1 C6 1.433(3) . ?
N1 C14 1.464(3) . ?
O1 C7 1.228(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.389(3) . ?
C6 C5 1.381(3) . ?
C2 C3 1.379(3) . ?
C7 C8 1.503(3) . ?
C3 C4 1.369(4) . ?
C8 C9 1.509(4) . ?
C8 C13 1.525(4) . ?
C5 C4 1.376(3) . ?
C13 C12 1.515(4) . ?
C9 C10 1.512(5) . ?
C12 C11 1.492(5) . ?
C11 C10 1.536(6) . ?

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 S1 106.96(7) . 2_655 ?
C7 N1 C6 123.59(18) . . ?
C7 N1 C14 119.6(2) . . ?
C6 N1 C14 116.56(19) . . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 S1 125.64(17) . . ?
C6 C1 S1 115.02(15) . . ?
C5 C6 C1 120.14(19) . . ?
C5 C6 N1 120.74(19) . . ?
C1 C6 N1 119.07(18) . . ?
C3 C2 C1 119.7(2) . . ?
O1 C7 N1 119.7(2) . . ?
O1 C7 C8 121.6(2) . . ?
N1 C7 C8 118.65(18) . . ?
C4 C3 C2 120.9(2) . . ?
C7 C8 C9 110.2(2) . . ?
C7 C8 C13 111.2(2) . . ?
C9 C8 C13 110.5(2) . . ?
C4 C5 C6 120.1(2) . . ?
C3 C4 C5 119.8(2) . . ?
C12 C13 C8 111.9(2) . . ?
C10 C9 C8 111.6(3) . . ?
C11 C12 C13 111.7(3) . . ?
C12 C11 C10 110.4(3) . . ?
C9 C10 C11 111.4(3) . . ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_T-MBThiazine
_database_code_depnum_ccdc_archive 'CCDC 2301253'
loop_
_audit_author_name
_audit_author_address
'Aijaz Shaikh'
;Institute of Chemical Technology Indian Oil Odisha Campus Bhubaneswar
India
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H28 N2 S2'
_chemical_formula_weight         480.66

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.016(4)
_cell_length_b                   14.397(5)
_cell_length_c                   15.879(6)
_cell_angle_alpha                72.225(9)
_cell_angle_beta                 77.082(11)
_cell_angle_gamma                88.777(10)
_cell_volume                     2546.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.85

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1016.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.230
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78849
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11747
_reflns_number_gt                8146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.0270P] 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         11676
_refine_ls_number_parameters     621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1882
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_restrained_S_all      1.253
_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 0.36956(4) 0.72264(4) 0.02242(4) 0.04647(15) Uani 1 1 d . . . . .
S2 S 0.02672(5) 0.69239(4) -0.02676(4) 0.05241(16) Uani 1 1 d . . . . .
S4 S 0.28288(5) 0.67849(4) 0.40932(4) 0.05449(17) Uani 1 1 d . . . . .
S3 S 0.48731(6) 0.93048(4) 0.40966(5) 0.06236(19) Uani 1 1 d . . . . .
N1 N 0.13364(14) 0.77749(11) 0.06795(12) 0.0453(4) Uani 1 1 d . . . . .
N2 N 0.26813(14) 0.74989(11) -0.11970(11) 0.0418(4) Uani 1 1 d . . . . .
N4 N 0.38607(18) 0.85106(15) 0.29032(12) 0.0580(5) Uani 1 1 d . . . . .
N3 N 0.27538(17) 0.84201(13) 0.48850(12) 0.0528(5) Uani 1 1 d . . . . .
C7 C 0.13920(17) 0.69008(13) 0.03830(14) 0.0408(4) Uani 1 1 d . . . . .
C22 C 0.25693(16) 0.68441(13) -0.02710(13) 0.0386(4) Uani 1 1 d . . . . .
C23 C 0.27831(16) 0.57982(13) -0.02945(13) 0.0398(4) Uani 1 1 d . . . . .
C8 C 0.11304(17) 0.59870(14) 0.12131(13) 0.0427(4) Uani 1 1 d . . . . .
C24 C 0.23695(19) 0.54726(14) -0.09122(14) 0.0471(5) Uani 1 1 d . . . . .
H24 H 0.199706 0.589703 -0.131754 0.057 Uiso 1 1 calc R U . . .
C16 C 0.32748(18) 0.84376(14) 0.00013(14) 0.0458(5) Uani 1 1 d . . . . .
C6 C 0.19297(18) 0.82269(14) -0.14566(14) 0.0446(5) Uani 1 1 d . . . . .
C21 C 0.21150(18) 0.85855(14) 0.02530(13) 0.0436(4) Uani 1 1 d . . . . .
C28 C 0.33503(19) 0.51504(15) 0.02826(15) 0.0489(5) Uani 1 1 d . . . . .
H28 H 0.364221 0.535415 0.069608 0.059 Uiso 1 1 calc R U . . .
C15 C 0.38209(19) 0.76004(17) -0.17849(15) 0.0537(5) Uani 1 1 d . . . . .
H15A H 0.376054 0.774018 -0.240362 0.081 Uiso 1 1 calc R U . . .
H15B H 0.420302 0.700330 -0.160935 0.081 Uiso 1 1 calc R U . . .
H15C H 0.425023 0.812473 -0.172911 0.081 Uiso 1 1 calc R U . . .
C51 C 0.40074(19) 0.77595(15) 0.37201(14) 0.0468(5) Uani 1 1 d . . . . .
C36 C 0.1808(2) 0.83308(16) 0.45338(14) 0.0503(5) Uani 1 1 d . . . . .
C13 C 0.1476(2) 0.59665(16) 0.20017(14) 0.0516(5) Uani 1 1 d . . . . .
H13 H 0.184841 0.651522 0.202450 0.062 Uiso 1 1 calc R U . . .
C52 C 0.51273(19) 0.72568(17) 0.35410(14) 0.0519(5) Uani 1 1 d . . . . .
C37 C 0.39145(19) 0.81727(15) 0.45452(14) 0.0481(5) Uani 1 1 d . . . . .
C5 C 0.2310(2) 0.91284(16) -0.21178(15) 0.0560(6) Uani 1 1 d . . . . .
H5 H 0.308752 0.926994 -0.236756 0.067 Uiso 1 1 calc R U . . .
C31 C 0.17136(19) 0.75825(16) 0.41527(14) 0.0495(5) Uani 1 1 d . . . . .
C38 C 0.4370(2) 0.74731(16) 0.53152(15) 0.0522(5) Uani 1 1 d . . . . .
C17 C 0.4055(2) 0.92293(17) -0.04196(17) 0.0578(6) Uani 1 1 d . . . . .
H17 H 0.482469 0.912574 -0.060976 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2510(2) 0.45182(16) -0.09260(17) 0.0546(5) Uani 1 1 d . . . . .
H25 H 0.221797 0.431167 -0.133777 0.066 Uiso 1 1 calc R U . . .
C26 C 0.30691(19) 0.38679(15) -0.03479(17) 0.0534(5) Uani 1 1 d . . . . .
C9 C 0.0570(2) 0.51508(15) 0.12175(16) 0.0521(5) Uani 1 1 d . . . . .
H9 H 0.032421 0.514607 0.070334 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3492(2) 0.41985(16) 0.02559(18) 0.0571(6) Uani 1 1 d . . . . .
H27 H 0.387904 0.377625 0.065123 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1764(2) 0.95465(15) 0.01057(16) 0.0562(6) Uani 1 1 d . . . . .
H20 H 0.099484 0.966221 0.027989 0.067 Uiso 1 1 calc R U . . .
C39 C 0.3621(2) 0.68105(18) 0.60297(15) 0.0592(6) Uani 1 1 d . . . . .
H39 H 0.284161 0.681625 0.605060 0.071 Uiso 1 1 calc R U . . .
C57 C 0.6093(2) 0.77879(19) 0.29298(16) 0.0588(6) Uani 1 1 d . . . . .
H57 H 0.603263 0.843187 0.259033 0.071 Uiso 1 1 calc R U . . .
C50 C 0.3603(2) 0.94769(18) 0.28530(16) 0.0606(6) Uani 1 1 d . . . . .
C1 C 0.07560(19) 0.80512(16) -0.10816(15) 0.0508(5) Uani 1 1 d . . . . .
C55 C 0.7269(2) 0.6400(2) 0.33142(19) 0.0680(7) Uani 1 1 d . . . . .
C30 C 0.0212(2) 0.79496(18) 0.11650(19) 0.0666(7) Uani 1 1 d . . . . .
H30A H 0.029729 0.829326 0.158028 0.100 Uiso 1 1 calc R U . . .
H30B H -0.020169 0.733640 0.149654 0.100 Uiso 1 1 calc R U . . .
H30C H -0.020092 0.833443 0.073825 0.100 Uiso 1 1 calc R U . . .
C4 C 0.1527(3) 0.98058(19) -0.23976(18) 0.0725(7) Uani 1 1 d . . . . .
H4 H 0.178597 1.039205 -0.284880 0.087 Uiso 1 1 calc R U . . .
C32 C 0.0752(2) 0.74682(19) 0.38491(17) 0.0628(6) Uani 1 1 d . . . . .
H32 H 0.071588 0.698230 0.358047 0.075 Uiso 1 1 calc R U . . .
C18 C 0.3694(3) 1.01731(18) -0.05580(19) 0.0693(7) Uani 1 1 d . . . . .
H18 H 0.421898 1.070363 -0.082602 0.083 Uiso 1 1 calc R U . . .
C12 C 0.1270(2) 0.51371(18) 0.27481(16) 0.0626(6) Uani 1 1 d . . . . .
H12 H 0.150884 0.513881 0.326600 0.075 Uiso 1 1 calc R U . . .
C11 C 0.0719(2) 0.43046(18) 0.27460(17) 0.0647(7) Uani 1 1 d . . . . .
C10 C 0.0369(2) 0.43281(17) 0.19665(18) 0.0634(6) Uani 1 1 d . . . . .
H10 H -0.000707 0.377951 0.194798 0.076 Uiso 1 1 calc R U . . .
C59 C 0.3678(3) 0.8159(2) 0.21776(16) 0.0792(9) Uani 1 1 d . . . . .
H59A H 0.287593 0.802267 0.225893 0.119 Uiso 1 1 calc R U . . .
H59B H 0.408033 0.757316 0.219046 0.119 Uiso 1 1 calc R U . . .
H59C H 0.395788 0.864844 0.160343 0.119 Uiso 1 1 calc R U . . .
C56 C 0.7134(2) 0.7364(2) 0.28266(19) 0.0699(7) Uani 1 1 d . . . . .
H56 H 0.776626 0.773208 0.241882 0.084 Uiso 1 1 calc R U . . .
C53 C 0.5249(2) 0.62891(17) 0.40029(18) 0.0630(6) Uani 1 1 d . . . . .
H53 H 0.461183 0.590983 0.439031 0.076 Uiso 1 1 calc R U . . .
C43 C 0.5525(2) 0.7447(2) 0.53300(18) 0.0665(7) Uani 1 1 d . . . . .
H43 H 0.604732 0.788953 0.486726 0.080 Uiso 1 1 calc R U . . .
C35 C 0.0893(2) 0.89362(19) 0.45879(19) 0.0682(7) Uani 1 1 d . . . . .
H35 H 0.093468 0.944809 0.482411 0.082 Uiso 1 1 calc R U . . .
C46 C 0.4040(2) 0.99522(18) 0.33626(18) 0.0635(6) Uani 1 1 d . . . . .
C19 C 0.2559(3) 1.03165(17) -0.02968(19) 0.0674(7) Uani 1 1 d . . . . .
H19 H 0.231685 1.095084 -0.039355 0.081 Uiso 1 1 calc R U . . .
C45 C 0.2634(3) 0.8974(2) 0.55354(18) 0.0710(7) Uani 1 1 d . . . . .
H45A H 0.269037 0.966069 0.521434 0.107 Uiso 1 1 calc R U . . .
H45B H 0.323071 0.881697 0.586230 0.107 Uiso 1 1 calc R U . . .
H45C H 0.190410 0.880656 0.595496 0.107 Uiso 1 1 calc R U . . .
C40 C 0.4026(3) 0.6141(2) 0.67118(17) 0.0699(7) Uani 1 1 d . . . . .
H40 H 0.350719 0.570048 0.717961 0.084 Uiso 1 1 calc R U . . .
C54 C 0.6302(2) 0.5875(2) 0.38989(19) 0.0693(7) Uani 1 1 d . . . . .
H54 H 0.636055 0.522744 0.423063 0.083 Uiso 1 1 calc R U . . .
C33 C -0.0154(3) 0.8057(2) 0.3935(2) 0.0745(7) Uani 1 1 d . . . . .
H33 H -0.081004 0.795637 0.374923 0.089 Uiso 1 1 calc R U . . .
C2 C -0.0001(2) 0.8764(2) -0.13622(19) 0.0708(7) Uani 1 1 d . . . . .
H2 H -0.077855 0.865055 -0.109632 0.085 Uiso 1 1 calc R U . . .
C41 C 0.5159(3) 0.6104(2) 0.67229(19) 0.0761(8) Uani 1 1 d . . . . .
C34 C -0.0072(3) 0.8796(2) 0.4300(2) 0.0797(8) Uani 1 1 d . . . . .
H34 H -0.067465 0.920569 0.435341 0.096 Uiso 1 1 calc R U . . .
C3 C 0.0382(3) 0.9631(2) -0.2025(2) 0.0811(9) Uani 1 1 d . . . . .
H3 H -0.013295 1.009541 -0.221795 0.097 Uiso 1 1 calc R U . . .
C42 C 0.5907(3) 0.6775(2) 0.6020(2) 0.0775(8) Uani 1 1 d . . . . .
H42 H 0.668345 0.677395 0.601261 0.093 Uiso 1 1 calc R U . . .
C60 C 0.3815(3) 1.0918(2) 0.3310(2) 0.0826(9) Uani 1 1 d . . . . .
H60 H 0.407963 1.120406 0.368495 0.099 Uiso 1 1 calc R U . . .
C29 C 0.3211(3) 0.28350(17) -0.0388(2) 0.0824(9) Uani 1 1 d . . . . .
H29A H 0.250564 0.258060 -0.043916 0.124 Uiso 1 1 calc R U . . .
H29B H 0.341371 0.243415 0.015597 0.124 Uiso 1 1 calc R U . . .
H29C H 0.380380 0.283442 -0.090542 0.124 Uiso 1 1 calc R U . . .
C58 C 0.8404(3) 0.5935(2) 0.3240(3) 0.0925(10) Uani 1 1 d . . . . .
H58A H 0.837804 0.538391 0.377071 0.139 Uiso 1 1 calc R U . . .
H58B H 0.899203 0.640165 0.319090 0.139 Uiso 1 1 calc R U . . .
H58C H 0.856581 0.572103 0.271030 0.139 Uiso 1 1 calc R U . . .
C49 C 0.2945(3) 1.0025(2) 0.2264(2) 0.0856(9) Uani 1 1 d . . . . .
H49 H 0.262146 0.973388 0.192076 0.103 Uiso 1 1 calc R U . . .
C14 C 0.0494(4) 0.3394(2) 0.3568(2) 0.1070(12) Uani 1 1 d . . . . .
H14A H -0.009108 0.298163 0.352093 0.161 Uiso 1 1 calc R U . . .
H14B H 0.024780 0.357849 0.411061 0.161 Uiso 1 1 calc R U . . .
H14C H 0.118317 0.304722 0.359310 0.161 Uiso 1 1 calc R U . . .
C44 C 0.5586(4) 0.5359(3) 0.7464(2) 0.1154(14) Uani 1 1 d . . . . .
H44A H 0.571822 0.476539 0.730987 0.173 Uiso 1 1 calc R U . . .
H44B H 0.502477 0.523134 0.802654 0.173 Uiso 1 1 calc R U . . .
H44C H 0.628737 0.560770 0.752859 0.173 Uiso 1 1 calc R U . . .
C48 C 0.2779(3) 1.0995(3) 0.2194(3) 0.1104(14) Uani 1 1 d . . . . .
H48 H 0.236421 1.135159 0.178461 0.132 Uiso 1 1 calc R U . . .
C47 C 0.3203(3) 1.1452(3) 0.2708(3) 0.1048(12) Uani 1 1 d . . . . .
H47 H 0.307918 1.210647 0.264981 0.126 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 C16 1.757(2) . ?
S1 C22 1.877(2) . ?
S2 C1 1.752(2) . ?
S2 C7 1.870(2) . ?
S4 C31 1.751(2) . ?
S4 C51 1.878(2) . ?
S3 C46 1.745(3) . ?
S3 C37 1.869(2) . ?
N1 C21 1.406(2) . ?
N1 C30 1.456(3) . ?
N1 C7 1.468(2) . ?
N2 C6 1.395(3) . ?
N2 C22 1.463(2) . ?
N2 C15 1.457(3) . ?
N4 C50 1.401(3) . ?
N4 C59 1.451(3) . ?
N4 C51 1.456(3) . ?
N3 C36 1.397(3) . ?
N3 C37 1.457(3) . ?
N3 C45 1.468(3) . ?
C7 C8 1.530(3) . ?
C7 C22 1.574(3) . ?
C22 C23 1.532(3) . ?
C23 C28 1.380(3) . ?
C23 C24 1.392(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.397(3) . ?
C24 C25 1.387(3) . ?
C16 C17 1.388(3) . ?
C16 C21 1.392(3) . ?
C6 C1 1.398(3) . ?
C6 C5 1.405(3) . ?
C21 C20 1.403(3) . ?
C28 C27 1.390(3) . ?
C51 C52 1.526(3) . ?
C51 C37 1.578(3) . ?
C36 C35 1.392(3) . ?
C36 C31 1.405(3) . ?
C13 C12 1.382(3) . ?
C52 C53 1.384(3) . ?
C52 C57 1.398(3) . ?
C37 C38 1.527(3) . ?
C5 C4 1.385(4) . ?
C31 C32 1.378(3) . ?
C38 C39 1.388(3) . ?
C38 C43 1.393(4) . ?
C17 C18 1.385(4) . ?
C25 C26 1.376(3) . ?
C26 C27 1.382(3) . ?
C26 C29 1.512(3) . ?
C9 C10 1.378(3) . ?
C20 C19 1.375(3) . ?
C39 C40 1.385(3) . ?
C57 C56 1.380(4) . ?
C50 C46 1.394(4) . ?
C50 C49 1.406(4) . ?
C1 C2 1.394(3) . ?
C55 C54 1.382(4) . ?
C55 C56 1.393(4) . ?
C55 C58 1.504(4) . ?
C4 C3 1.366(4) . ?
C32 C33 1.373(4) . ?
C18 C19 1.365(4) . ?
C12 C11 1.383(4) . ?
C11 C10 1.384(4) . ?
C11 C14 1.519(3) . ?
C53 C54 1.385(4) . ?
C43 C42 1.380(4) . ?
C35 C34 1.378(4) . ?
C46 C60 1.392(4) . ?
C40 C41 1.365(4) . ?
C33 C34 1.372(4) . ?
C2 C3 1.372(4) . ?
C41 C42 1.385(4) . ?
C41 C44 1.508(4) . ?
C60 C47 1.373(5) . ?
C49 C48 1.380(5) . ?
C48 C47 1.374(6) . ?

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
C16 S1 C22 93.56(9) . . ?
C1 S2 C7 94.89(10) . . ?
C31 S4 C51 95.36(10) . . ?
C46 S3 C37 94.60(11) . . ?
C21 N1 C30 117.10(17) . . ?
C21 N1 C7 123.10(16) . . ?
C30 N1 C7 115.25(17) . . ?
C6 N2 C22 124.39(16) . . ?
C6 N2 C15 117.10(17) . . ?
C22 N2 C15 115.29(16) . . ?
C50 N4 C59 117.6(2) . . ?
C50 N4 C51 124.85(18) . . ?
C59 N4 C51 115.6(2) . . ?
C36 N3 C37 125.71(17) . . ?
C36 N3 C45 117.76(19) . . ?
C37 N3 C45 115.50(19) . . ?
N1 C7 C8 109.68(16) . . ?
N1 C7 C22 112.78(15) . . ?
C8 C7 C22 111.22(15) . . ?
N1 C7 S2 109.35(13) . . ?
C8 C7 S2 107.08(13) . . ?
C22 C7 S2 106.51(13) . . ?
N2 C22 C23 109.53(15) . . ?
N2 C22 C7 113.30(15) . . ?
C23 C22 C7 111.55(15) . . ?
N2 C22 S1 108.44(13) . . ?
C23 C22 S1 107.91(13) . . ?
C7 C22 S1 105.87(13) . . ?
C28 C23 C24 117.96(18) . . ?
C28 C23 C22 123.09(17) . . ?
C24 C23 C22 118.95(17) . . ?
C9 C8 C13 117.43(19) . . ?
C9 C8 C7 122.61(19) . . ?
C13 C8 C7 119.95(18) . . ?
C25 C24 C23 120.3(2) . . ?
C17 C16 C21 120.3(2) . . ?
C17 C16 S1 122.08(18) . . ?
C21 C16 S1 117.65(15) . . ?
N2 C6 C1 119.77(18) . . ?
N2 C6 C5 121.9(2) . . ?
C1 C6 C5 118.3(2) . . ?
C16 C21 C20 118.61(19) . . ?
C16 C21 N1 119.49(17) . . ?
C20 C21 N1 121.8(2) . . ?
C23 C28 C27 121.1(2) . . ?
N4 C51 C52 111.20(17) . . ?
N4 C51 C37 112.07(17) . . ?
C52 C51 C37 111.29(17) . . ?
N4 C51 S4 109.77(15) . . ?
C52 C51 S4 106.58(14) . . ?
C37 C51 S4 105.62(14) . . ?
C35 C36 N3 122.1(2) . . ?
C35 C36 C31 116.9(2) . . ?
N3 C36 C31 120.9(2) . . ?
C12 C13 C8 120.5(2) . . ?
C53 C52 C57 117.6(2) . . ?
C53 C52 C51 122.2(2) . . ?
C57 C52 C51 120.1(2) . . ?
N3 C37 C38 110.41(17) . . ?
N3 C37 C51 112.35(17) . . ?
C38 C37 C51 111.92(17) . . ?
N3 C37 S3 109.25(14) . . ?
C38 C37 S3 106.97(15) . . ?
C51 C37 S3 105.65(14) . . ?
C4 C5 C6 120.0(2) . . ?
C32 C31 C36 120.6(2) . . ?
C32 C31 S4 120.80(18) . . ?
C36 C31 S4 118.61(17) . . ?
C39 C38 C43 117.3(2) . . ?
C39 C38 C37 119.8(2) . . ?
C43 C38 C37 122.9(2) . . ?
C18 C17 C16 120.3(2) . . ?
C26 C25 C24 121.9(2) . . ?
C25 C26 C27 117.6(2) . . ?
C25 C26 C29 120.3(2) . . ?
C27 C26 C29 122.1(2) . . ?
C10 C9 C8 121.5(2) . . ?
C26 C27 C28 121.2(2) . . ?
C19 C20 C21 119.8(2) . . ?
C38 C39 C40 120.5(3) . . ?
C56 C57 C52 120.5(2) . . ?
C46 C50 N4 120.7(2) . . ?
C46 C50 C49 117.0(3) . . ?
N4 C50 C49 122.3(3) . . ?
C2 C1 C6 119.9(2) . . ?
C2 C1 S2 121.3(2) . . ?
C6 C1 S2 118.79(16) . . ?
C54 C55 C56 117.0(3) . . ?
C54 C55 C58 120.0(3) . . ?
C56 C55 C58 123.0(3) . . ?
C3 C4 C5 121.4(2) . . ?
C33 C32 C31 121.4(2) . . ?
C19 C18 C17 119.3(2) . . ?
C11 C12 C13 121.8(2) . . ?
C10 C11 C12 117.7(2) . . ?
C10 C11 C14 120.7(3) . . ?
C12 C11 C14 121.6(3) . . ?
C9 C10 C11 121.1(2) . . ?
C57 C56 C55 122.0(2) . . ?
C54 C53 C52 121.2(2) . . ?
C42 C43 C38 121.1(3) . . ?
C34 C35 C36 121.6(3) . . ?
C60 C46 C50 121.7(3) . . ?
C60 C46 S3 119.6(2) . . ?
C50 C46 S3 118.65(19) . . ?
C18 C19 C20 121.6(2) . . ?
C41 C40 C39 122.4(3) . . ?
C55 C54 C53 121.6(3) . . ?
C34 C33 C32 118.8(3) . . ?
C3 C2 C1 121.0(3) . . ?
C40 C41 C42 117.3(3) . . ?
C40 C41 C44 121.7(3) . . ?
C42 C41 C44 121.1(3) . . ?
C33 C34 C35 120.7(3) . . ?
C4 C3 C2 119.3(3) . . ?
C41 C42 C43 121.4(3) . . ?
C47 C60 C46 120.4(3) . . ?
C48 C49 C50 120.1(3) . . ?
C47 C48 C49 122.4(3) . . ?
C48 C47 C60 118.3(3) . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.045



