# Supplementary Information (SI) for Chemical Science.
# 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_2ad
_database_code_depnum_ccdc_archive 'CCDC 2332711'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Sanhati Sharangi Raushan Kumar Jha'
;IISER Bhopal
India
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_2ad                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.946 Why?  
RESPONSE: the crystal quality is very poor, and poorly diffracted.
;
_audit_creation_date             2024-01-19
_audit_creation_method           
;
# end Validation Reply Form

Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H19 N O S'
_chemical_formula_sum            'C28 H19 N O S'
_chemical_formula_weight         417.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.812(7)
_cell_length_b                   7.486(3)
_cell_length_c                   13.413(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.313(7)
_cell_angle_gamma                90
_cell_volume                     2015.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    500
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1470 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.9366.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1749
_diffrn_reflns_av_unetI/netI     0.2108
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13296
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.682
_diffrn_reflns_theta_min         3.144
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2697
_reflns_number_total             4465
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0915
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2539
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C22(H22), C2(H2)
1.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
1.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C16(H16), C19(H19), C13(H13), C10(H10), C11(H11), C28(H28), C8(H8),
 C17(H17), C6(H6), C24(H24), C27(H27), C18(H18), C26(H26), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.20956(5) 0.21668(13) 0.60232(8) 0.0247(3) Uani 1 1 d . . . . .
O1 O 0.39731(14) 0.4542(4) 0.4589(2) 0.0301(7) Uani 1 1 d . . . . .
N1 N 0.29230(17) 0.4294(4) 0.7887(3) 0.0260(8) Uani 1 1 d . . . . .
C4 C 0.3150(2) 0.4031(5) 0.7084(3) 0.0243(9) Uani 1 1 d . . . . .
C3 C 0.27148(19) 0.3847(5) 0.6002(3) 0.0232(8) Uani 1 1 d . . . . .
C20 C 0.1800(2) 0.3121(5) 0.7018(3) 0.0254(9) Uani 1 1 d . . . . .
C9 C 0.6107(2) 0.3845(5) 0.9595(3) 0.0284(9) Uani 1 1 d . . . . .
H9 H 0.639083 0.374420 1.027516 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4174(2) 0.4101(5) 0.6395(3) 0.0242(9) Uani 1 1 d . . . . .
C22 C 0.2415(2) 0.5603(5) 0.5392(3) 0.0243(9) Uani 1 1 d . . . . .
H22 H 0.274660 0.658598 0.562270 0.029 Uiso 1 1 calc R U . . .
C15 C 0.22354(19) 0.4141(5) 0.7787(3) 0.0243(9) Uani 1 1 d . . . . .
C5 C 0.3882(2) 0.3954(5) 0.7250(3) 0.0240(9) Uani 1 1 d . . . . .
C12 C 0.5279(2) 0.4101(5) 0.7571(3) 0.0247(9) Uani 1 1 d . . . . .
C16 C 0.1982(2) 0.4954(6) 0.8542(3) 0.0272(9) Uani 1 1 d . . . . .
H16 H 0.226809 0.567096 0.905721 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1140(2) 0.2879(5) 0.7034(3) 0.0284(9) Uani 1 1 d . . . . .
H19 H 0.085082 0.216515 0.652170 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1741(2) 0.6310(5) 0.5412(3) 0.0276(9) Uani 1 1 d . . . . .
C1 C 0.3752(2) 0.4105(5) 0.5317(3) 0.0235(9) Uani 1 1 d . . . . .
C13 C 0.4855(2) 0.4207(5) 0.6573(3) 0.0256(9) Uani 1 1 d . . . . .
H13 H 0.504093 0.435511 0.600353 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3041(2) 0.3469(5) 0.5113(3) 0.0259(9) Uani 1 1 d . . . . .
H2 H 0.298156 0.220382 0.486638 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2540(2) 0.4768(6) 0.4408(3) 0.0291(9) Uani 1 1 d . . . . .
H21A H 0.274635 0.559646 0.400710 0.035 Uiso 1 1 calc R U . . .
H21B H 0.214459 0.417075 0.395653 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6381(2) 0.4185(5) 0.8751(3) 0.0271(9) Uani 1 1 d . . . . .
H10 H 0.684792 0.434686 0.887387 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4996(2) 0.3835(5) 0.8418(3) 0.0248(9) Uani 1 1 d . . . . .
C11 C 0.5982(2) 0.4283(5) 0.7760(3) 0.0270(9) Uani 1 1 d . . . . .
H11 H 0.617382 0.447166 0.720034 0.032 Uiso 1 1 calc R U . . .
C28 C 0.1692(2) 0.7472(5) 0.6198(3) 0.0298(10) Uani 1 1 d . . . . .
H28 H 0.208310 0.785455 0.669584 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5433(2) 0.3664(5) 0.9425(3) 0.0269(9) Uani 1 1 d . . . . .
H8 H 0.525319 0.341823 0.999159 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1326(2) 0.4735(6) 0.8553(3) 0.0288(9) Uani 1 1 d . . . . .
H17 H 0.116082 0.529763 0.907090 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4302(2) 0.3794(5) 0.8228(3) 0.0254(9) Uani 1 1 d . . . . .
H6 H 0.411377 0.365003 0.879591 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1165(2) 0.5791(6) 0.4671(3) 0.0292(10) Uani 1 1 d . . . . .
H24 H 0.119506 0.499256 0.413483 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1068(2) 0.8073(6) 0.6254(4) 0.0354(10) Uani 1 1 d . . . . .
H27 H 0.103482 0.882311 0.680960 0.042 Uiso 1 1 calc R U . . .
C18 C 0.0908(2) 0.3684(6) 0.7799(3) 0.0300(10) Uani 1 1 d . . . . .
H18 H 0.045758 0.351563 0.781002 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0496(2) 0.7586(6) 0.5507(4) 0.0400(12) Uani 1 1 d . . . . .
H26 H 0.007371 0.803002 0.553449 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0549(2) 0.6437(6) 0.4716(3) 0.0361(11) Uani 1 1 d . . . . .
H25 H 0.015947 0.609412 0.420221 0.043 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 C3 1.806(4) . ?
S1 C20 1.762(4) . ?
O1 C1 1.230(5) . ?
N1 C4 1.300(5) . ?
N1 C15 1.406(5) . ?
C4 C3 1.501(5) . ?
C4 C5 1.481(5) . ?
C3 C22 1.586(5) . ?
C3 C2 1.545(5) . ?
C20 C15 1.405(5) . ?
C20 C19 1.390(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(6) . ?
C9 C8 1.367(6) . ?
C14 C5 1.436(6) . ?
C14 C1 1.480(5) . ?
C14 C13 1.376(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.507(6) . ?
C22 C21 1.543(5) . ?
C15 C16 1.398(6) . ?
C5 C6 1.377(5) . ?
C12 C13 1.397(5) . ?
C12 C7 1.424(6) . ?
C12 C11 1.424(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(6) . ?
C23 C28 1.391(6) . ?
C23 C24 1.395(6) . ?
C1 C2 1.509(5) . ?
C13 H13 0.9500 . ?
C2 H2 1.0000 . ?
C2 C21 1.551(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.370(6) . ?
C7 C8 1.421(5) . ?
C7 C6 1.400(6) . ?
C11 H11 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.395(6) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.391(6) . ?
C6 H6 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.387(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(7) . ?
C18 H18 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.392(7) . ?
C25 H25 0.9500 . ?

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
C20 S1 C3 97.07(19) . . ?
C4 N1 C15 119.5(3) . . ?
N1 C4 C3 123.8(4) . . ?
N1 C4 C5 117.7(3) . . ?
C5 C4 C3 118.4(3) . . ?
C4 C3 S1 107.4(3) . . ?
C4 C3 C22 118.5(3) . . ?
C4 C3 C2 119.2(3) . . ?
C22 C3 S1 113.6(3) . . ?
C2 C3 S1 110.2(3) . . ?
C2 C3 C22 86.9(3) . . ?
C15 C20 S1 119.3(3) . . ?
C19 C20 S1 120.2(3) . . ?
C19 C20 C15 120.5(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C5 C14 C1 120.9(4) . . ?
C13 C14 C5 120.0(3) . . ?
C13 C14 C1 119.2(3) . . ?
C3 C22 H22 107.8 . . ?
C23 C22 C3 121.5(3) . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C21 121.7(3) . . ?
C21 C22 C3 88.5(3) . . ?
C21 C22 H22 107.8 . . ?
C20 C15 N1 123.8(4) . . ?
C16 C15 N1 117.7(3) . . ?
C16 C15 C20 118.3(4) . . ?
C14 C5 C4 120.8(3) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 C14 118.1(4) . . ?
C13 C12 C7 118.9(4) . . ?
C13 C12 C11 121.6(4) . . ?
C7 C12 C11 119.5(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.3 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.2 . . ?
C28 C23 C22 119.2(4) . . ?
C28 C23 C24 119.6(4) . . ?
C24 C23 C22 121.2(4) . . ?
O1 C1 C14 121.8(4) . . ?
O1 C1 C2 119.7(3) . . ?
C14 C1 C2 118.5(3) . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C3 C2 H2 112.8 . . ?
C3 C2 C21 89.7(3) . . ?
C1 C2 C3 114.3(3) . . ?
C1 C2 H2 112.8 . . ?
C1 C2 C21 112.4(3) . . ?
C21 C2 H2 112.8 . . ?
C22 C21 C2 88.3(3) . . ?
C22 C21 H21A 113.9 . . ?
C22 C21 H21B 113.9 . . ?
C2 C21 H21A 113.9 . . ?
C2 C21 H21B 113.9 . . ?
H21A C21 H21B 111.1 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C8 C7 C12 118.4(4) . . ?
C6 C7 C12 118.8(3) . . ?
C6 C7 C8 122.8(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C23 C28 H28 120.1 . . ?
C23 C28 C27 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(4) . . ?
C18 C17 H17 120.4 . . ?
C5 C6 C7 122.5(4) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.2(4) . . ?
C25 C26 H26 120.4 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C22 C23 35.4(5) . . . . ?
S1 C3 C22 C21 -91.5(3) . . . . ?
S1 C3 C2 C1 -150.5(3) . . . . ?
S1 C3 C2 C21 94.9(3) . . . . ?
S1 C20 C15 N1 -7.5(5) . . . . ?
S1 C20 C15 C16 177.1(3) . . . . ?
S1 C20 C19 C18 -177.9(3) . . . . ?
O1 C1 C2 C3 -151.1(3) . . . . ?
O1 C1 C2 C21 -50.8(5) . . . . ?
N1 C4 C3 S1 -51.7(4) . . . . ?
N1 C4 C3 C22 78.7(5) . . . . ?
N1 C4 C3 C2 -177.8(4) . . . . ?
N1 C4 C5 C14 -164.9(4) . . . . ?
N1 C4 C5 C6 13.2(5) . . . . ?
N1 C15 C16 C17 -174.2(4) . . . . ?
C4 N1 C15 C20 24.3(6) . . . . ?
C4 N1 C15 C16 -160.3(4) . . . . ?
C4 C3 C22 C23 -92.1(4) . . . . ?
C4 C3 C22 C21 141.0(4) . . . . ?
C4 C3 C2 C1 -25.7(5) . . . . ?
C4 C3 C2 C21 -140.3(3) . . . . ?
C4 C5 C6 C7 -175.7(3) . . . . ?
C3 S1 C20 C15 -29.7(4) . . . . ?
C3 S1 C20 C19 149.7(3) . . . . ?
C3 C4 C5 C14 13.7(5) . . . . ?
C3 C4 C5 C6 -168.3(3) . . . . ?
C3 C22 C23 C28 87.7(5) . . . . ?
C3 C22 C23 C24 -91.0(5) . . . . ?
C3 C22 C21 C2 -19.1(3) . . . . ?
C3 C2 C21 C22 19.7(3) . . . . ?
C20 S1 C3 C4 53.4(3) . . . . ?
C20 S1 C3 C22 -79.7(3) . . . . ?
C20 S1 C3 C2 -175.3(3) . . . . ?
C20 C15 C16 C17 1.5(6) . . . . ?
C20 C19 C18 C17 0.1(6) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C14 C5 C6 C7 2.4(6) . . . . ?
C14 C1 C2 C3 31.8(5) . . . . ?
C14 C1 C2 C21 132.1(3) . . . . ?
C22 C3 C2 C1 95.5(3) . . . . ?
C22 C3 C2 C21 -19.1(3) . . . . ?
C22 C23 C28 C27 -177.1(4) . . . . ?
C22 C23 C24 C25 179.0(4) . . . . ?
C15 N1 C4 C3 9.9(5) . . . . ?
C15 N1 C4 C5 -171.7(3) . . . . ?
C15 C20 C19 C18 1.5(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C5 C4 C3 S1 129.9(3) . . . . ?
C5 C4 C3 C22 -99.7(4) . . . . ?
C5 C4 C3 C2 3.8(5) . . . . ?
C5 C14 C1 O1 166.9(4) . . . . ?
C5 C14 C1 C2 -16.1(5) . . . . ?
C5 C14 C13 C12 2.7(6) . . . . ?
C12 C7 C8 C9 3.5(6) . . . . ?
C12 C7 C6 C5 1.8(6) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C19 C20 C15 N1 173.1(4) . . . . ?
C19 C20 C15 C16 -2.3(6) . . . . ?
C23 C22 C21 C2 -145.9(4) . . . . ?
C23 C28 C27 C26 -2.8(6) . . . . ?
C23 C24 C25 C26 -1.0(7) . . . . ?
C1 C14 C5 C4 -7.7(5) . . . . ?
C1 C14 C5 C6 174.2(3) . . . . ?
C1 C14 C13 C12 -176.1(3) . . . . ?
C1 C2 C21 C22 -96.6(3) . . . . ?
C13 C14 C5 C4 173.5(4) . . . . ?
C13 C14 C5 C6 -4.6(5) . . . . ?
C13 C14 C1 O1 -14.3(6) . . . . ?
C13 C14 C1 C2 162.7(4) . . . . ?
C13 C12 C7 C8 177.7(4) . . . . ?
C13 C12 C7 C6 -3.8(5) . . . . ?
C13 C12 C11 C10 179.5(4) . . . . ?
C2 C3 C22 C23 146.1(4) . . . . ?
C2 C3 C22 C21 19.2(3) . . . . ?
C21 C22 C23 C28 -162.3(4) . . . . ?
C21 C22 C23 C24 19.0(6) . . . . ?
C10 C9 C8 C7 -0.9(6) . . . . ?
C7 C12 C13 C14 1.6(6) . . . . ?
C7 C12 C11 C10 0.6(6) . . . . ?
C11 C12 C13 C14 -177.4(4) . . . . ?
C11 C12 C7 C8 -3.3(5) . . . . ?
C11 C12 C7 C6 175.2(3) . . . . ?
C28 C23 C24 C25 0.4(6) . . . . ?
C28 C27 C26 C25 2.1(7) . . . . ?
C8 C9 C10 C11 -1.9(6) . . . . ?
C8 C7 C6 C5 -179.8(4) . . . . ?
C6 C7 C8 C9 -174.9(4) . . . . ?
C24 C23 C28 C27 1.6(6) . . . . ?
C27 C26 C25 C24 -0.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2x
_database_code_depnum_ccdc_archive 'CCDC 2403401'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Sanhati Sharangi Raushan Kumar Jha'
;IISER Bhopal
India
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_audit_creation_date             2024-11-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 N O S)'
_chemical_formula_sum            'C50 N2 O2 S2'
_chemical_formula_weight         724.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.545(2)
_cell_length_b                   7.4959(7)
_cell_length_c                   24.005(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.294(4)
_cell_angle_gamma                90
_cell_volume                     3764.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2677
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1528
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58260
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.089
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6069
_reflns_number_total             11018
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0912
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1505P)²+1.3540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.2903
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S -0.39676(4) -0.53263(12) -0.77760(4) 0.0280(2) Uani 1 1 d . . . . .
S1 S -0.10960(4) -0.49837(12) -0.23858(5) 0.0280(2) Uani 1 1 d . . . . .
O003 O -0.30907(14) -0.3371(5) -0.55537(13) 0.0482(8) Uani 1 1 d . . . . .
N004 N -0.27743(13) -0.3393(4) -0.76692(13) 0.0248(6) Uani 1 1 d . . . . .
N1 N -0.23369(14) -0.6656(4) -0.25126(13) 0.0253(6) Uani 1 1 d . . . . .
O1 O -0.02625(16) -0.7439(6) -0.02160(14) 0.0621(11) Uani 1 1 d . . . . .
C007 C -0.24209(16) -0.2967(5) -0.60292(16) 0.0252(7) Uani 1 1 d . . . . .
C008 C -0.17414(17) -0.2719(4) -0.65326(17) 0.0264(7) Uani 1 1 d . . . . .
C009 C -0.23478(15) -0.3030(4) -0.65765(16) 0.0228(7) Uani 1 1 d . . . . .
C00A C -0.28859(16) -0.3378(4) -0.71956(16) 0.0237(7) Uani 1 1 d . . . . .
C00B C -0.12193(17) -0.2366(5) -0.59530(18) 0.0308(8) Uani 1 1 d . . . . .
C6 C -0.25229(18) -0.7060(5) -0.14672(18) 0.0282(8) Uani 1 1 d . . . . .
C00D C -0.43707(17) -0.1151(5) -0.79886(16) 0.0250(7) Uani 1 1 d . . . . .
C9 C -0.11631(16) -0.6789(5) -0.19276(16) 0.0236(7) Uani 1 1 d . . . . .
C11 C -0.09799(16) -0.9137(5) -0.26688(16) 0.0242(7) Uani 1 1 d . . . . .
C00G C -0.36053(17) -0.3856(5) -0.66325(17) 0.0276(7) Uani 1 1 d . . . . .
C7 C -0.19050(16) -0.7064(4) -0.14210(16) 0.0233(7) Uani 1 1 d . . . . .
C2 C -0.13794(18) -0.7287(5) -0.08267(17) 0.0285(8) Uani 1 1 d . . . . .
C00J C -0.30361(17) -0.3376(5) -0.60281(17) 0.0300(8) Uani 1 1 d . . . . .
C00K C -0.18961(19) -0.2553(5) -0.54507(18) 0.0323(8) Uani 1 1 d . . . . .
C00L C -0.35405(15) -0.3562(5) -0.72391(16) 0.0228(7) Uani 1 1 d . . . . .
C8 C -0.18294(16) -0.6806(4) -0.19893(16) 0.0236(7) Uani 1 1 d . . . . .
C5 C -0.2604(2) -0.7214(5) -0.09324(19) 0.0341(9) Uani 1 1 d . . . . .
C00O C -0.38226(17) -0.4678(5) -0.83972(18) 0.0278(8) Uani 1 1 d . . . . .
C23 C -0.05815(17) -0.6725(5) -0.12667(17) 0.0271(7) Uani 1 1 d . . . . .
C00Q C -0.31539(18) -0.3203(5) -0.87748(18) 0.0314(8) Uani 1 1 d . . . . .
C10 C -0.09081(16) -0.8642(5) -0.20311(17) 0.0253(7) Uani 1 1 d . . . . .
C00S C -0.32629(17) -0.3746(5) -0.82773(17) 0.0272(7) Uani 1 1 d . . . . .
C00T C -0.13056(18) -0.2247(5) -0.54181(18) 0.0324(8) Uani 1 1 d . . . . .
C16 C -0.15312(18) -1.0021(5) -0.30874(17) 0.0289(8) Uani 1 1 d . . . . .
C21 C -0.28370(19) -0.6690(5) -0.36315(18) 0.0326(8) Uani 1 1 d . . . . .
C15 C -0.1635(2) -1.0379(5) -0.36905(19) 0.0358(9) Uani 1 1 d . . . . .
C00X C -0.42553(19) -0.5112(6) -0.90091(19) 0.0358(9) Uani 1 1 d . . . . .
C4 C -0.2077(2) -0.7433(5) -0.0347(2) 0.0387(10) Uani 1 1 d . . . . .
C00Z C -0.50095(18) -0.1597(5) -0.82765(18) 0.0319(8) Uani 1 1 d . . . . .
C010 C -0.39250(16) -0.1754(5) -0.73340(16) 0.0250(7) Uani 1 1 d . . . . .
C011 C -0.41193(19) -0.0210(5) -0.83247(18) 0.0318(8) Uani 1 1 d . . . . .
C22 C -0.23015(17) -0.6293(5) -0.30687(17) 0.0263(7) Uani 1 1 d . . . . .
C3 C -0.1475(2) -0.7489(5) -0.03003(19) 0.0362(9) Uani 1 1 d . . . . .
C1 C -0.07074(19) -0.7219(6) -0.07263(18) 0.0355(9) Uani 1 1 d . . . . .
C015 C -0.41608(17) -0.2453(5) -0.68744(17) 0.0294(8) Uani 1 1 d . . . . .
C24 C -0.02472(17) -0.8163(5) -0.14854(18) 0.0312(8) Uani 1 1 d . . . . .
C17 C -0.17802(18) -0.5447(5) -0.30833(17) 0.0266(7) Uani 1 1 d . . . . .
C018 C -0.5144(2) -0.0223(6) -0.92387(18) 0.0378(9) Uani 1 1 d . . . . .
C019 C -0.54046(19) -0.1140(6) -0.89076(18) 0.0388(10) Uani 1 1 d . . . . .
C14 C -0.1184(2) -0.9881(5) -0.38843(19) 0.0345(9) Uani 1 1 d . . . . .
C18 C -0.1810(2) -0.4938(5) -0.36537(19) 0.0340(9) Uani 1 1 d . . . . .
C13 C -0.0632(2) -0.9041(5) -0.3464(2) 0.0361(9) Uani 1 1 d . . . . .
C12 C -0.05293(18) -0.8648(5) -0.28608(19) 0.0319(8) Uani 1 1 d . . . . .
C20 C -0.2865(2) -0.6189(6) -0.41971(19) 0.0411(10) Uani 1 1 d . . . . .
C01F C -0.3582(2) -0.3629(6) -0.93849(19) 0.0396(10) Uani 1 1 d . . . . .
C01G C -0.4506(2) 0.0249(6) -0.8949(2) 0.0379(9) Uani 1 1 d . . . . .
C01H C -0.4122(2) -0.4602(6) -0.9501(2) 0.0415(10) Uani 1 1 d . . . . .
C19 C -0.2352(2) -0.5274(6) -0.4206(2) 0.0402(10) Uani 1 1 d . . . . .
C01J C -0.4211(2) -0.1152(6) -0.6416(2) 0.0385(9) Uani 1 1 d . . . . .
C25 C 0.0136(2) -0.9680(6) -0.1058(2) 0.0503(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00L 1.798(4) . ?
S001 C00O 1.744(4) . ?
S1 C9 1.796(3) . ?
S1 C17 1.745(4) . ?
O003 C00J 1.203(4) . ?
N004 C00A 1.279(4) . ?
N004 C00S 1.409(4) . ?
N1 C8 1.281(4) . ?
N1 C22 1.402(4) . ?
O1 C1 1.203(5) . ?
C007 C009 1.402(5) . ?
C007 C00J 1.482(5) . ?
C007 C00K 1.406(5) . ?
C008 C009 1.402(5) . ?
C008 C00B 1.396(5) . ?
C009 C00A 1.468(5) . ?
C00A C00L 1.503(5) . ?
C00B C00T 1.392(6) . ?
C6 C7 1.407(5) . ?
C6 C5 1.387(5) . ?
C00D C00Z 1.378(5) . ?
C00D C010 1.504(5) . ?
C00D C011 1.392(5) . ?
C9 C8 1.507(5) . ?
C9 C23 1.550(5) . ?
C9 C10 1.578(5) . ?
C11 C10 1.507(5) . ?
C11 C16 1.392(5) . ?
C11 C12 1.386(5) . ?
C00G C00J 1.499(5) . ?
C00G C00L 1.548(5) . ?
C00G C015 1.568(5) . ?
C7 C2 1.405(5) . ?
C7 C8 1.467(5) . ?
C2 C3 1.389(5) . ?
C2 C1 1.488(5) . ?
C00K C00T 1.376(6) . ?
C00L C010 1.587(5) . ?
C5 C4 1.394(6) . ?
C00O C00S 1.400(5) . ?
C00O C00X 1.389(5) . ?
C23 C1 1.504(5) . ?
C23 C24 1.560(5) . ?
C00Q C00S 1.392(5) . ?
C00Q C01F 1.382(5) . ?
C10 C24 1.548(5) . ?
C16 C15 1.379(5) . ?
C21 C22 1.393(5) . ?
C21 C20 1.381(6) . ?
C15 C14 1.392(6) . ?
C00X C01H 1.406(6) . ?
C4 C3 1.370(6) . ?
C00Z C019 1.409(5) . ?
C010 C015 1.537(5) . ?
C011 C01G 1.394(5) . ?
C22 C17 1.396(5) . ?
C015 C01J 1.515(6) . ?
C24 C25 1.520(6) . ?
C17 C18 1.391(5) . ?
C018 C019 1.389(6) . ?
C018 C01G 1.381(6) . ?
C14 C13 1.379(6) . ?
C18 C19 1.377(6) . ?
C13 C12 1.387(6) . ?
C20 C19 1.397(7) . ?
C01F C01H 1.379(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
C00O S001 C00L 98.24(17) . . ?
C17 S1 C9 97.81(17) . . ?
C00A N004 C00S 121.3(3) . . ?
C8 N1 C22 121.0(3) . . ?
C009 C007 C00J 122.3(3) . . ?
C009 C007 C00K 120.2(3) . . ?
C00K C007 C00J 117.4(3) . . ?
C00B C008 C009 120.5(3) . . ?
C007 C009 C008 118.8(3) . . ?
C007 C009 C00A 122.3(3) . . ?
C008 C009 C00A 118.8(3) . . ?
N004 C00A C009 117.9(3) . . ?
N004 C00A C00L 124.0(3) . . ?
C009 C00A C00L 117.9(3) . . ?
C00T C00B C008 119.8(3) . . ?
C5 C6 C7 120.2(4) . . ?
C00Z C00D C010 122.0(3) . . ?
C00Z C00D C011 119.3(3) . . ?
C011 C00D C010 118.6(3) . . ?
C8 C9 S1 109.0(2) . . ?
C8 C9 C23 119.5(3) . . ?
C8 C9 C10 115.6(3) . . ?
C23 C9 S1 108.6(2) . . ?
C23 C9 C10 88.1(2) . . ?
C10 C9 S1 114.9(2) . . ?
C16 C11 C10 118.9(3) . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 C16 119.2(3) . . ?
C00J C00G C00L 116.5(3) . . ?
C00J C00G C015 114.9(3) . . ?
C00L C00G C015 88.9(3) . . ?
C6 C7 C8 119.2(3) . . ?
C2 C7 C6 118.5(3) . . ?
C2 C7 C8 122.3(3) . . ?
C7 C2 C1 122.4(3) . . ?
C3 C2 C7 120.1(4) . . ?
C3 C2 C1 117.4(3) . . ?
O003 C00J C007 122.0(3) . . ?
O003 C00J C00G 118.7(3) . . ?
C007 C00J C00G 119.2(3) . . ?
C00T C00K C007 120.0(4) . . ?
C00A C00L S001 109.6(2) . . ?
C00A C00L C00G 119.2(3) . . ?
C00A C00L C010 115.5(3) . . ?
C00G C00L S001 107.8(2) . . ?
C00G C00L C010 87.8(3) . . ?
C010 C00L S001 115.5(2) . . ?
N1 C8 C9 123.8(3) . . ?
N1 C8 C7 117.8(3) . . ?
C7 C8 C9 118.3(3) . . ?
C6 C5 C4 120.4(4) . . ?
C00S C00O S001 119.9(3) . . ?
C00X C00O S001 120.2(3) . . ?
C00X C00O C00S 119.9(4) . . ?
C9 C23 C24 88.8(3) . . ?
C1 C23 C9 116.4(3) . . ?
C1 C23 C24 116.7(3) . . ?
C01F C00Q C00S 120.6(4) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 C24 121.2(3) . . ?
C24 C10 C9 88.3(3) . . ?
C00O C00S N004 123.5(3) . . ?
C00Q C00S N004 116.7(3) . . ?
C00Q C00S C00O 119.7(3) . . ?
C00K C00T C00B 120.5(4) . . ?
C15 C16 C11 120.5(4) . . ?
C20 C21 C22 120.6(4) . . ?
C16 C15 C14 120.2(4) . . ?
C00O C00X C01H 119.1(4) . . ?
C3 C4 C5 119.7(4) . . ?
C00D C00Z C019 120.7(4) . . ?
C00D C010 C00L 119.1(3) . . ?
C00D C010 C015 122.9(3) . . ?
C015 C010 C00L 88.6(3) . . ?
C00D C011 C01G 120.5(4) . . ?
C21 C22 N1 117.3(3) . . ?
C21 C22 C17 119.2(3) . . ?
C17 C22 N1 123.3(3) . . ?
C4 C3 C2 121.0(4) . . ?
O1 C1 C2 121.6(4) . . ?
O1 C1 C23 119.2(4) . . ?
C2 C1 C23 119.0(3) . . ?
C010 C015 C00G 88.8(3) . . ?
C01J C015 C00G 119.5(3) . . ?
C01J C015 C010 118.5(3) . . ?
C10 C24 C23 88.8(3) . . ?
C25 C24 C23 121.6(4) . . ?
C25 C24 C10 116.9(3) . . ?
C22 C17 S1 120.1(3) . . ?
C18 C17 S1 119.8(3) . . ?
C18 C17 C22 120.0(4) . . ?
C01G C018 C019 120.2(4) . . ?
C018 C019 C00Z 119.2(4) . . ?
C13 C14 C15 119.1(4) . . ?
C19 C18 C17 120.2(4) . . ?
C14 C13 C12 120.9(4) . . ?
C11 C12 C13 119.9(4) . . ?
C21 C20 C19 119.8(4) . . ?
C01H C01F C00Q 119.6(4) . . ?
C018 C01G C011 120.0(4) . . ?
C01F C01H C00X 120.9(4) . . ?
C18 C19 C20 120.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2332714'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Raushan Kumar Jha'
;IISER Bhopal
India
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'C48 H34 N2 O2 S2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H34 N2 O2 S2'
_chemical_formula_sum            'C48 H34 N2 O2 S2'
_chemical_formula_weight         734.89

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   11.7018(7)
_cell_length_b                   13.6726(8)
_cell_length_c                   21.9850(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.133(3)
_cell_angle_gamma                90
_cell_volume                     3516.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    139(2)
_cell_measurement_reflns_used    2605
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.08

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      139(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            92403
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.956
_diffrn_reflns_theta_max         30.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10722
_reflns_number_gt                7907
_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)+(0.0662P)²+0.8443P] 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         10722
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_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 1.05596(3) 0.57416(2) 0.25625(2) 0.01820(8) Uani 1 1 d . . . . .
O1 O 0.87453(9) 0.79125(8) 0.09325(5) 0.0251(2) Uani 1 1 d . . . . .
N1 N 0.80877(9) 0.50049(8) 0.25650(5) 0.0194(2) Uani 1 1 d . . . . .
C1 C 0.93166(10) 0.63846(9) 0.22737(6) 0.0156(2) Uani 1 1 d . . . . .
C2 C 0.96681(11) 0.70538(10) 0.17392(6) 0.0184(3) Uani 1 1 d . . . . .
H2 H 1.043259 0.687502 0.157686 0.022 Uiso 1 1 calc R U . . .
C3 C 0.87741(11) 0.71720(10) 0.12403(6) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.79775(11) 0.63478(10) 0.11261(6) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.73945(13) 0.63078(11) 0.05634(7) 0.0252(3) Uani 1 1 d . . . . .
H5 H 0.750380 0.681119 0.027244 0.030 Uiso 1 1 calc R U . . .
C6 C 0.66612(13) 0.55406(12) 0.04287(7) 0.0274(3) Uani 1 1 d . . . . .
H6 H 0.627329 0.551386 0.004541 0.033 Uiso 1 1 calc R U . . .
C7 C 0.64944(12) 0.48073(11) 0.08582(7) 0.0245(3) Uani 1 1 d . . . . .
H7 H 0.598931 0.428112 0.076691 0.029 Uiso 1 1 calc R U . . .
C8 C 0.70597(11) 0.48404(10) 0.14171(7) 0.0202(3) Uani 1 1 d . . . . .
H8 H 0.694210 0.433406 0.170503 0.024 Uiso 1 1 calc R U . . .
C9 C 0.78053(11) 0.56146(10) 0.15628(6) 0.0179(3) Uani 1 1 d . . . . .
C10 C 0.83917(11) 0.56365(9) 0.21650(6) 0.0167(2) Uani 1 1 d . . . . .
C11 C 0.87244(11) 0.48974(10) 0.31096(6) 0.0188(3) Uani 1 1 d . . . . .
C12 C 0.82001(13) 0.44283(11) 0.35965(7) 0.0248(3) Uani 1 1 d . . . . .
H12 H 0.741722 0.424899 0.356153 0.030 Uiso 1 1 calc R U . . .
C13 C 0.88037(14) 0.42226(12) 0.41264(7) 0.0304(3) Uani 1 1 d . . . . .
H13 H 0.843193 0.391938 0.445713 0.037 Uiso 1 1 calc R U . . .
C14 C 0.99623(14) 0.44609(12) 0.41758(8) 0.0301(3) Uani 1 1 d . . . . .
H14 H 1.038291 0.430667 0.453718 0.036 Uiso 1 1 calc R U . . .
C15 C 1.04981(12) 0.49210(11) 0.36992(7) 0.0243(3) Uani 1 1 d . . . . .
H15 H 1.128690 0.508017 0.373428 0.029 Uiso 1 1 calc R U . . .
C16 C 0.98867(11) 0.51529(9) 0.31669(6) 0.0186(3) Uani 1 1 d . . . . .
C17 C 0.97364(13) 0.79322(10) 0.21815(6) 0.0233(3) Uani 1 1 d . . . . .
H17A H 0.935093 0.852809 0.202456 0.028 Uiso 1 1 calc R U . . .
H17B H 1.052189 0.808172 0.232910 0.028 Uiso 1 1 calc R U . . .
C18 C 0.90198(11) 0.73494(9) 0.26429(6) 0.0177(3) Uani 1 1 d . . . . .
H18 H 0.819273 0.750903 0.257646 0.021 Uiso 1 1 calc R U . . .
C19 C 0.93017(11) 0.73952(10) 0.33119(6) 0.0181(3) Uani 1 1 d . . . . .
C20 C 0.85048(12) 0.70650(11) 0.37305(7) 0.0238(3) Uani 1 1 d . . . . .
H20 H 0.777215 0.685341 0.359091 0.029 Uiso 1 1 calc R U . . .
C21 C 0.87731(15) 0.70434(12) 0.43478(7) 0.0298(3) Uani 1 1 d . . . . .
H21 H 0.823233 0.679786 0.462596 0.036 Uiso 1 1 calc R U . . .
C22 C 0.98260(15) 0.73779(12) 0.45617(7) 0.0310(3) Uani 1 1 d . . . . .
H22 H 1.000203 0.737367 0.498535 0.037 Uiso 1 1 calc R U . . .
C23 C 1.06181(14) 0.77179(11) 0.41524(7) 0.0266(3) Uani 1 1 d . . . . .
H23 H 1.134013 0.794805 0.429626 0.032 Uiso 1 1 calc R U . . .
C24 C 1.03627(12) 0.77242(10) 0.35328(6) 0.0206(3) Uani 1 1 d . . . . .
H24 H 1.091491 0.795447 0.325605 0.025 Uiso 1 1 calc R U . . .
S1A S 0.93791(3) 1.26125(3) 0.24048(2) 0.02000(9) Uani 1 1 d . . . . .
O1A O 1.11596(9) 1.04290(8) 0.40387(5) 0.0272(2) Uani 1 1 d . . . . .
N1A N 1.18349(10) 1.34033(8) 0.24436(5) 0.0201(2) Uani 1 1 d . . . . .
C1A C 1.06233(10) 1.19995(10) 0.27171(6) 0.0164(2) Uani 1 1 d . . . . .
C2A C 1.02504(11) 1.13232(10) 0.32419(6) 0.0181(3) Uani 1 1 d . . . . .
H2A H 0.948835 1.150347 0.340668 0.022 Uiso 1 1 calc R U . . .
C3A C 1.11543(11) 1.11733(10) 0.37355(6) 0.0195(3) Uani 1 1 d . . . . .
C4A C 1.19962(11) 1.19688(10) 0.38465(6) 0.0186(3) Uani 1 1 d . . . . .
C5A C 1.26444(12) 1.19426(11) 0.43883(7) 0.0232(3) Uani 1 1 d . . . . .
H5A H 1.255533 1.141331 0.466325 0.028 Uiso 1 1 calc R U . . .
C6A C 1.34145(13) 1.26826(12) 0.45262(7) 0.0263(3) Uani 1 1 d . . . . .
H6A H 1.385796 1.265819 0.489254 0.032 Uiso 1 1 calc R U . . .
C7A C 1.35364(12) 1.34643(11) 0.41249(7) 0.0254(3) Uani 1 1 d . . . . .
H7A H 1.404817 1.398228 0.422407 0.030 Uiso 1 1 calc R U . . .
C8A C 1.29148(11) 1.34887(10) 0.35826(7) 0.0214(3) Uani 1 1 d . . . . .
H8A H 1.300966 1.402153 0.331086 0.026 Uiso 1 1 calc R U . . .
C9A C 1.21464(11) 1.27358(10) 0.34295(6) 0.0183(3) Uani 1 1 d . . . . .
C10A C 1.15355(11) 1.27562(9) 0.28348(6) 0.0172(2) Uani 1 1 d . . . . .
C11A C 1.12121(11) 1.35237(10) 0.18950(6) 0.0196(3) Uani 1 1 d . . . . .
C12A C 1.17382(13) 1.40391(11) 0.14291(7) 0.0242(3) Uani 1 1 d . . . . .
H12A H 1.251430 1.423322 0.147669 0.029 Uiso 1 1 calc R U . . .
C13A C 1.11401(14) 1.42704(11) 0.08979(7) 0.0288(3) Uani 1 1 d . . . . .
H13A H 1.150810 1.461473 0.058160 0.035 Uiso 1 1 calc R U . . .
C14A C 0.99977(14) 1.39967(12) 0.08290(8) 0.0313(3) Uani 1 1 d . . . . .
H14A H 0.958356 1.416534 0.046810 0.038 Uiso 1 1 calc R U . . .
C15A C 0.94643(12) 1.34802(11) 0.12843(7) 0.0258(3) Uani 1 1 d . . . . .
H15A H 0.868706 1.329119 0.123322 0.031 Uiso 1 1 calc R U . . .
C16A C 1.00624(11) 1.32360(10) 0.18175(7) 0.0201(3) Uani 1 1 d . . . . .
C17A C 1.01854(12) 1.04593(10) 0.27872(6) 0.0214(3) Uani 1 1 d . . . . .
H17C H 1.052970 0.984633 0.294532 0.026 Uiso 1 1 calc R U . . .
H17D H 0.940953 1.034097 0.261502 0.026 Uiso 1 1 calc R U . . .
C18A C 1.09727(11) 1.10403(9) 0.23603(6) 0.0171(2) Uani 1 1 d . . . . .
H18A H 1.178548 1.087927 0.246770 0.021 Uiso 1 1 calc R U . . .
C19A C 1.08246(11) 1.10056(9) 0.16825(6) 0.0176(3) Uani 1 1 d . . . . .
C20A C 0.97904(12) 1.07426(10) 0.13985(7) 0.0215(3) Uani 1 1 d . . . . .
H20A H 0.916616 1.053940 0.163763 0.026 Uiso 1 1 calc R U . . .
C21A C 0.96690(13) 1.07763(11) 0.07701(7) 0.0261(3) Uani 1 1 d . . . . .
H21A H 0.896152 1.059879 0.058159 0.031 Uiso 1 1 calc R U . . .
C22A C 1.05783(14) 1.10690(11) 0.04140(7) 0.0269(3) Uani 1 1 d . . . . .
H22A H 1.049300 1.109306 -0.001639 0.032 Uiso 1 1 calc R U . . .
C23A C 1.16077(13) 1.13246(11) 0.06915(7) 0.0257(3) Uani 1 1 d . . . . .
H23A H 1.223158 1.152298 0.045058 0.031 Uiso 1 1 calc R U . . .
C24A C 1.17319(12) 1.12923(10) 0.13197(7) 0.0215(3) Uani 1 1 d . . . . .
H24A H 1.244263 1.146727 0.150550 0.026 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 1.7536(14) . ?
S1 C1 1.8042(13) . ?
O1 C3 1.2177(17) . ?
N1 C10 1.2876(17) . ?
N1 C11 1.4054(17) . ?
C1 C10 1.5048(17) . ?
C1 C2 1.5512(18) . ?
C1 C18 1.5907(18) . ?
C2 C3 1.5095(18) . ?
C2 C17 1.5464(19) . ?
C2 H2 1.0000 . ?
C3 C4 1.4808(18) . ?
C4 C5 1.4020(18) . ?
C4 C9 1.4052(19) . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3846(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.4048(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.4794(18) . ?
C11 C12 1.400(2) . ?
C11 C16 1.4074(18) . ?
C12 C13 1.379(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3960(19) . ?
C15 H15 0.9500 . ?
C17 C18 1.549(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5023(19) . ?
C18 H18 1.0000 . ?
C19 C20 1.398(2) . ?
C19 C24 1.3986(18) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
S1A C16A 1.7532(15) . ?
S1A C1A 1.8039(13) . ?
O1A C3A 1.2165(17) . ?
N1A C10A 1.2873(18) . ?
N1A C11A 1.4065(17) . ?
C1A C10A 1.5053(17) . ?
C1A C2A 1.5481(18) . ?
C1A C18A 1.5859(18) . ?
C2A C3A 1.5141(18) . ?
C2A C17A 1.5483(19) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.4844(18) . ?
C4A C5A 1.3998(18) . ?
C4A C9A 1.4063(19) . ?
C5A C6A 1.385(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.395(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.385(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.4034(18) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.4778(18) . ?
C11A C12A 1.396(2) . ?
C11A C16A 1.4088(18) . ?
C12A C13A 1.386(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.394(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.384(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.394(2) . ?
C15A H15A 0.9500 . ?
C17A C18A 1.547(2) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.4976(18) . ?
C18A H18A 1.0000 . ?
C19A C24A 1.397(2) . ?
C19A C20A 1.3978(18) . ?
C20A C21A 1.387(2) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.392(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.384(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.386(2) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?

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 C1 96.85(6) . . ?
C10 N1 C11 120.20(11) . . ?
C10 C1 C2 118.77(11) . . ?
C10 C1 C18 118.76(10) . . ?
C2 C1 C18 87.78(10) . . ?
C10 C1 S1 107.27(9) . . ?
C2 C1 S1 109.26(9) . . ?
C18 C1 S1 114.03(8) . . ?
C3 C2 C17 113.59(11) . . ?
C3 C2 C1 115.04(11) . . ?
C17 C2 C1 89.60(10) . . ?
C3 C2 H2 112.3 . . ?
C17 C2 H2 112.3 . . ?
C1 C2 H2 112.3 . . ?
O1 C3 C4 121.88(12) . . ?
O1 C3 C2 120.26(12) . . ?
C4 C3 C2 117.81(12) . . ?
C5 C4 C9 120.08(13) . . ?
C5 C4 C3 118.22(13) . . ?
C9 C4 C3 121.69(12) . . ?
C6 C5 C4 120.48(14) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.67(13) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.45(13) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.71(13) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.58(12) . . ?
C8 C9 C10 119.63(12) . . ?
C4 C9 C10 121.78(12) . . ?
N1 C10 C9 117.91(12) . . ?
N1 C10 C1 123.71(12) . . ?
C9 C10 C1 118.38(11) . . ?
C12 C11 N1 117.80(12) . . ?
C12 C11 C16 118.86(13) . . ?
N1 C11 C16 123.05(12) . . ?
C13 C12 C11 120.95(14) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.89(14) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.07(14) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.39(13) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.80(13) . . ?
C15 C16 S1 120.61(10) . . ?
C11 C16 S1 119.58(10) . . ?
C2 C17 C18 89.44(10) . . ?
C2 C17 H17A 113.7 . . ?
C18 C17 H17A 113.7 . . ?
C2 C17 H17B 113.7 . . ?
C18 C17 H17B 113.7 . . ?
H17A C17 H17B 111.0 . . ?
C19 C18 C17 120.55(11) . . ?
C19 C18 C1 119.22(10) . . ?
C17 C18 C1 88.05(10) . . ?
C19 C18 H18 109.1 . . ?
C17 C18 H18 109.1 . . ?
C1 C18 H18 109.1 . . ?
C20 C19 C24 118.32(13) . . ?
C20 C19 C18 119.65(12) . . ?
C24 C19 C18 121.98(12) . . ?
C21 C20 C19 120.66(14) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.45(15) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.45(14) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.37(14) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 120.73(14) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C16A S1A C1A 97.46(6) . . ?
C10A N1A C11A 120.67(11) . . ?
C10A C1A C2A 119.46(11) . . ?
C10A C1A C18A 117.68(10) . . ?
C2A C1A C18A 87.35(10) . . ?
C10A C1A S1A 108.08(9) . . ?
C2A C1A S1A 108.91(9) . . ?
C18A C1A S1A 114.20(9) . . ?
C3A C2A C1A 114.31(11) . . ?
C3A C2A C17A 112.60(11) . . ?
C1A C2A C17A 89.16(10) . . ?
C3A C2A H2A 112.9 . . ?
C1A C2A H2A 112.9 . . ?
C17A C2A H2A 112.9 . . ?
O1A C3A C4A 121.78(12) . . ?
O1A C3A C2A 120.12(12) . . ?
C4A C3A C2A 118.08(12) . . ?
C5A C4A C9A 120.08(12) . . ?
C5A C4A C3A 117.90(13) . . ?
C9A C4A C3A 122.02(12) . . ?
C6A C5A C4A 120.47(14) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C7A 119.71(13) . . ?
C5A C6A H6A 120.1 . . ?
C7A C6A H6A 120.1 . . ?
C8A C7A C6A 120.30(13) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C7A C8A C9A 120.80(14) . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A H8A 119.6 . . ?
C8A C9A C4A 118.58(12) . . ?
C8A C9A C10A 119.65(13) . . ?
C4A C9A C10A 121.76(12) . . ?
N1A C10A C9A 118.08(12) . . ?
N1A C10A C1A 123.98(12) . . ?
C9A C10A C1A 117.91(12) . . ?
C12A C11A N1A 117.36(12) . . ?
C12A C11A C16A 119.08(13) . . ?
N1A C11A C16A 123.26(13) . . ?
C13A C12A C11A 120.71(14) . . ?
C13A C12A H12A 119.6 . . ?
C11A C12A H12A 119.6 . . ?
C12A C13A C14A 119.84(15) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
C15A C14A C13A 120.26(14) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C14A C15A C16A 120.29(14) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C11A 119.82(13) . . ?
C15A C16A S1A 120.47(11) . . ?
C11A C16A S1A 119.68(11) . . ?
C18A C17A C2A 88.72(10) . . ?
C18A C17A H17C 113.9 . . ?
C2A C17A H17C 113.9 . . ?
C18A C17A H17D 113.9 . . ?
C2A C17A H17D 113.9 . . ?
H17C C17A H17D 111.1 . . ?
C19A C18A C17A 121.91(11) . . ?
C19A C18A C1A 119.51(11) . . ?
C17A C18A C1A 87.83(10) . . ?
C19A C18A H18A 108.6 . . ?
C17A C18A H18A 108.6 . . ?
C1A C18A H18A 108.6 . . ?
C24A C19A C20A 118.57(13) . . ?
C24A C19A C18A 119.02(11) . . ?
C20A C19A C18A 122.33(12) . . ?
C21A C20A C19A 120.48(14) . . ?
C21A C20A H20A 119.8 . . ?
C19A C20A H20A 119.8 . . ?
C20A C21A C22A 120.36(13) . . ?
C20A C21A H21A 119.8 . . ?
C22A C21A H21A 119.8 . . ?
C23A C22A C21A 119.52(14) . . ?
C23A C22A H22A 120.2 . . ?
C21A C22A H22A 120.2 . . ?
C22A C23A C24A 120.28(14) . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A C19A 120.79(13) . . ?
C23A C24A H24A 119.6 . . ?
C19A C24A H24A 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 S1 C1 C10 -53.84(10) . . . . ?
C16 S1 C1 C2 176.18(9) . . . . ?
C16 S1 C1 C18 79.81(10) . . . . ?
C10 C1 C2 C3 22.77(17) . . . . ?
C18 C1 C2 C3 -99.10(12) . . . . ?
S1 C1 C2 C3 146.19(10) . . . . ?
C10 C1 C2 C17 138.77(12) . . . . ?
C18 C1 C2 C17 16.91(10) . . . . ?
S1 C1 C2 C17 -97.81(10) . . . . ?
C17 C2 C3 O1 51.06(18) . . . . ?
C1 C2 C3 O1 152.33(13) . . . . ?
C17 C2 C3 C4 -131.35(13) . . . . ?
C1 C2 C3 C4 -30.08(17) . . . . ?
O1 C3 C4 C5 17.1(2) . . . . ?
C2 C3 C4 C5 -160.49(13) . . . . ?
O1 C3 C4 C9 -163.39(13) . . . . ?
C2 C3 C4 C9 19.06(19) . . . . ?
C9 C4 C5 C6 -1.1(2) . . . . ?
C3 C4 C5 C6 178.48(14) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C7 C8 C9 C4 -0.9(2) . . . . ?
C7 C8 C9 C10 179.52(12) . . . . ?
C5 C4 C9 C8 1.2(2) . . . . ?
C3 C4 C9 C8 -178.32(12) . . . . ?
C5 C4 C9 C10 -179.18(13) . . . . ?
C3 C4 C9 C10 1.3(2) . . . . ?
C11 N1 C10 C9 170.64(12) . . . . ?
C11 N1 C10 C1 -8.6(2) . . . . ?
C8 C9 C10 N1 -8.49(19) . . . . ?
C4 C9 C10 N1 171.92(13) . . . . ?
C8 C9 C10 C1 170.80(12) . . . . ?
C4 C9 C10 C1 -8.79(18) . . . . ?
C2 C1 C10 N1 175.37(12) . . . . ?
C18 C1 C10 N1 -80.10(16) . . . . ?
S1 C1 C10 N1 50.97(15) . . . . ?
C2 C1 C10 C9 -3.88(17) . . . . ?
C18 C1 C10 C9 100.65(14) . . . . ?
S1 C1 C10 C9 -128.27(10) . . . . ?
C10 N1 C11 C12 161.76(13) . . . . ?
C10 N1 C11 C16 -24.5(2) . . . . ?
N1 C11 C12 C13 174.41(14) . . . . ?
C16 C11 C12 C13 0.4(2) . . . . ?
C11 C12 C13 C14 -1.7(2) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C14 C15 C16 C11 -1.4(2) . . . . ?
C14 C15 C16 S1 179.69(12) . . . . ?
C12 C11 C16 C15 1.1(2) . . . . ?
N1 C11 C16 C15 -172.54(13) . . . . ?
C12 C11 C16 S1 -179.97(11) . . . . ?
N1 C11 C16 S1 6.35(19) . . . . ?
C1 S1 C16 C15 -150.15(12) . . . . ?
C1 S1 C16 C11 30.97(12) . . . . ?
C3 C2 C17 C18 99.95(12) . . . . ?
C1 C2 C17 C18 -17.36(10) . . . . ?
C2 C17 C18 C19 140.09(12) . . . . ?
C2 C17 C18 C1 16.92(10) . . . . ?
C10 C1 C18 C19 96.93(14) . . . . ?
C2 C1 C18 C19 -141.20(12) . . . . ?
S1 C1 C18 C19 -31.06(15) . . . . ?
C10 C1 C18 C17 -138.76(12) . . . . ?
C2 C1 C18 C17 -16.88(9) . . . . ?
S1 C1 C18 C17 93.25(10) . . . . ?
C17 C18 C19 C20 164.82(13) . . . . ?
C1 C18 C19 C20 -88.63(15) . . . . ?
C17 C18 C19 C24 -17.79(19) . . . . ?
C1 C18 C19 C24 88.76(15) . . . . ?
C24 C19 C20 C21 -1.5(2) . . . . ?
C18 C19 C20 C21 175.96(13) . . . . ?
C19 C20 C21 C22 2.0(2) . . . . ?
C20 C21 C22 C23 -1.2(2) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C19 0.5(2) . . . . ?
C20 C19 C24 C23 0.3(2) . . . . ?
C18 C19 C24 C23 -177.12(13) . . . . ?
C16A S1A C1A C10A 52.02(10) . . . . ?
C16A S1A C1A C2A -176.78(9) . . . . ?
C16A S1A C1A C18A -81.02(10) . . . . ?
C10A C1A C2A C3A -25.59(17) . . . . ?
C18A C1A C2A C3A 94.94(12) . . . . ?
S1A C1A C2A C3A -150.36(10) . . . . ?
C10A C1A C2A C17A -140.12(12) . . . . ?
C18A C1A C2A C17A -19.59(9) . . . . ?
S1A C1A C2A C17A 95.11(10) . . . . ?
C1A C2A C3A O1A -153.11(13) . . . . ?
C17A C2A C3A O1A -53.28(18) . . . . ?
C1A C2A C3A C4A 28.77(17) . . . . ?
C17A C2A C3A C4A 128.60(13) . . . . ?
O1A C3A C4A C5A -13.4(2) . . . . ?
C2A C3A C4A C5A 164.68(12) . . . . ?
O1A C3A C4A C9A 167.08(14) . . . . ?
C2A C3A C4A C9A -14.84(19) . . . . ?
C9A C4A C5A C6A 1.8(2) . . . . ?
C3A C4A C5A C6A -177.76(13) . . . . ?
C4A C5A C6A C7A 0.6(2) . . . . ?
C5A C6A C7A C8A -1.8(2) . . . . ?
C6A C7A C8A C9A 0.6(2) . . . . ?
C7A C8A C9A C4A 1.8(2) . . . . ?
C7A C8A C9A C10A -177.07(13) . . . . ?
C5A C4A C9A C8A -2.9(2) . . . . ?
C3A C4A C9A C8A 176.57(12) . . . . ?
C5A C4A C9A C10A 175.89(12) . . . . ?
C3A C4A C9A C10A -4.6(2) . . . . ?
C11A N1A C10A C9A -173.57(12) . . . . ?
C11A N1A C10A C1A 8.3(2) . . . . ?
C8A C9A C10A N1A 8.49(19) . . . . ?
C4A C9A C10A N1A -170.33(13) . . . . ?
C8A C9A C10A C1A -173.23(12) . . . . ?
C4A C9A C10A C1A 7.95(18) . . . . ?
C2A C1A C10A N1A -174.00(12) . . . . ?
C18A C1A C10A N1A 82.33(16) . . . . ?
S1A C1A C10A N1A -48.83(16) . . . . ?
C2A C1A C10A C9A 7.84(17) . . . . ?
C18A C1A C10A C9A -95.84(14) . . . . ?
S1A C1A C10A C9A 133.00(10) . . . . ?
C10A N1A C11A C12A -163.46(13) . . . . ?
C10A N1A C11A C16A 22.9(2) . . . . ?
N1A C11A C12A C13A -173.65(13) . . . . ?
C16A C11A C12A C13A 0.3(2) . . . . ?
C11A C12A C13A C14A 0.7(2) . . . . ?
C12A C13A C14A C15A -1.1(2) . . . . ?
C13A C14A C15A C16A 0.5(2) . . . . ?
C14A C15A C16A C11A 0.5(2) . . . . ?
C14A C15A C16A S1A 178.16(12) . . . . ?
C12A C11A C16A C15A -0.9(2) . . . . ?
N1A C11A C16A C15A 172.65(13) . . . . ?
C12A C11A C16A S1A -178.57(11) . . . . ?
N1A C11A C16A S1A -5.00(19) . . . . ?
C1A S1A C16A C15A 151.86(12) . . . . ?
C1A S1A C16A C11A -30.51(12) . . . . ?
C3A C2A C17A C18A -96.02(12) . . . . ?
C1A C2A C17A C18A 20.08(10) . . . . ?
C2A C17A C18A C19A -143.45(12) . . . . ?
C2A C17A C18A C1A -19.60(9) . . . . ?
C10A C1A C18A C19A -92.37(14) . . . . ?
C2A C1A C18A C19A 145.52(12) . . . . ?
S1A C1A C18A C19A 35.95(15) . . . . ?
C10A C1A C18A C17A 141.74(12) . . . . ?
C2A C1A C18A C17A 19.62(9) . . . . ?
S1A C1A C18A C17A -89.95(10) . . . . ?
C17A C18A C19A C24A -161.13(13) . . . . ?
C1A C18A C19A C24A 91.34(15) . . . . ?
C17A C18A C19A C20A 22.15(19) . . . . ?
C1A C18A C19A C20A -85.38(16) . . . . ?
C24A C19A C20A C21A -0.6(2) . . . . ?
C18A C19A C20A C21A 176.11(13) . . . . ?
C19A C20A C21A C22A 0.3(2) . . . . ?
C20A C21A C22A C23A 0.1(2) . . . . ?
C21A C22A C23A C24A -0.2(2) . . . . ?
C22A C23A C24A C19A -0.2(2) . . . . ?
C20A C19A C24A C23A 0.6(2) . . . . ?
C18A C19A C24A C23A -176.25(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 O1 0.95 2.55 3.2623(18) 132.2 2_645 yes
C18 H18 S1A 1.00 3.01 3.9929(14) 166.4 2_645 yes
C12A H12A O1A 0.95 2.54 3.2896(19) 136.3 2_755 yes

_refine_diff_density_max         0.898
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_2o
_database_code_depnum_ccdc_archive 'CCDC 2332712'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Sanhati Sharangi Raushan Kumar Jha'
;IISER Bhopal
India
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-05 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         'C25 H19 N O S'
_chemical_formula_sum            'C25 H19 N O S'
_chemical_formula_weight         381.47

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/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                   8.381(2)
_cell_length_b                   20.496(7)
_cell_length_c                   11.336(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.075(7)
_cell_angle_gamma                90
_cell_volume                     1880.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7086
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.04

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0151
_exptl_crystal_size_mid          0.0134
_exptl_crystal_size_min          0.0123
_exptl_absorpt_coefficient_mu    0.188
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(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            15251
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.706
_diffrn_reflns_theta_max         26.932
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4046
_reflns_number_gt                3609
_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)+(0.0439P)²+0.9643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4046
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.77805(5) 0.30920(2) 0.65510(3) 0.01905(11) Uani 1 1 d . . . . .
O1 O 0.96194(15) 0.46707(5) 0.36525(11) 0.0255(3) Uani 1 1 d . . . . .
N1 N 0.45459(16) 0.32613(6) 0.45240(11) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.8561(2) 0.44374(7) 0.41013(14) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.6812(2) 0.46656(7) 0.37420(14) 0.0201(3) Uani 1 1 d . . . . .
C3 C 0.6473(2) 0.52862(8) 0.31975(15) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.739(2) 0.5540(9) 0.3100(17) 0.028(5) Uiso 1 1 d . . . . .
C4 C 0.4871(2) 0.55233(8) 0.28534(16) 0.0282(4) Uani 1 1 d . . . . .
H4 H 0.465(2) 0.5965(10) 0.2506(17) 0.031(5) Uiso 1 1 d . . . . .
C5 C 0.3570(2) 0.51416(8) 0.30413(15) 0.0258(3) Uani 1 1 d . . . . .
H5 H 0.245(2) 0.5293(9) 0.2801(17) 0.028(5) Uiso 1 1 d . . . . .
C6 C 0.3877(2) 0.45266(7) 0.35737(14) 0.0216(3) Uani 1 1 d . . . . .
H6 H 0.294(2) 0.4253(9) 0.3710(17) 0.028(5) Uiso 1 1 d . . . . .
C7 C 0.55010(19) 0.42794(7) 0.39334(13) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.58140(18) 0.36221(7) 0.45059(13) 0.0171(3) Uani 1 1 d . . . . .
C9 C 0.75935(18) 0.34166(7) 0.50290(13) 0.0170(3) Uani 1 1 d . . . . .
C10 C 0.90120(19) 0.39160(7) 0.50867(14) 0.0195(3) Uani 1 1 d . . . . .
H10 H 0.944(2) 0.4142(9) 0.5869(18) 0.029(5) Uiso 1 1 d . . . . .
C11 C 1.0094(2) 0.33603(8) 0.47771(16) 0.0229(3) Uani 1 1 d . . . . .
H11A H 1.077(2) 0.3170(9) 0.5496(18) 0.026(5) Uiso 1 1 d . . . . .
H11B H 1.080(2) 0.3470(9) 0.4244(17) 0.025(5) Uiso 1 1 d . . . . .
C12 C 0.84777(19) 0.29708(7) 0.42293(14) 0.0193(3) Uani 1 1 d . . . . .
H12 H 0.799(2) 0.3106(8) 0.3352(17) 0.021(4) Uiso 1 1 d . . . . .
C13 C 0.83597(19) 0.22381(7) 0.43219(14) 0.0200(3) Uani 1 1 d . . . . .
C14 C 0.9456(2) 0.18698(8) 0.52156(15) 0.0222(3) Uani 1 1 d . . . . .
H14 H 1.039(2) 0.2078(9) 0.5761(18) 0.029(5) Uiso 1 1 d . . . . .
C15 C 0.9179(2) 0.12027(8) 0.53462(15) 0.0239(3) Uani 1 1 d . . . . .
H15 H 0.995(2) 0.0959(9) 0.5980(18) 0.031(5) Uiso 1 1 d . . . . .
C16 C 0.7802(2) 0.08895(8) 0.45932(15) 0.0236(3) Uani 1 1 d . . . . .
C17 C 0.6717(2) 0.12608(8) 0.36944(15) 0.0241(3) Uani 1 1 d . . . . .
H17 H 0.573(3) 0.1037(9) 0.3198(18) 0.031(5) Uiso 1 1 d . . . . .
C18 C 0.6997(2) 0.19198(8) 0.35510(15) 0.0228(3) Uani 1 1 d . . . . .
H18 H 0.620(2) 0.2193(9) 0.2919(18) 0.029(5) Uiso 1 1 d . . . . .
C19 C 0.7461(3) 0.01724(9) 0.47487(18) 0.0318(4) Uani 1 1 d . . . . .
H19A H 0.658(3) 0.0112(11) 0.516(2) 0.052(7) Uiso 1 1 d . . . . .
H19B H 0.849(3) -0.0080(12) 0.520(2) 0.058(7) Uiso 1 1 d . . . . .
H19C H 0.702(3) -0.0050(13) 0.392(3) 0.069(8) Uiso 1 1 d . . . . .
C20 C 0.61530(18) 0.25165(7) 0.61365(13) 0.0178(3) Uani 1 1 d . . . . .
C21 C 0.6257(2) 0.19235(7) 0.67647(14) 0.0214(3) Uani 1 1 d . . . . .
H21 H 0.727(2) 0.1834(9) 0.7431(18) 0.025(5) Uiso 1 1 d . . . . .
C22 C 0.4983(2) 0.14672(8) 0.64102(15) 0.0240(3) Uani 1 1 d . . . . .
H22 H 0.511(2) 0.1052(9) 0.6825(18) 0.030(5) Uiso 1 1 d . . . . .
C23 C 0.3615(2) 0.16006(8) 0.54388(16) 0.0236(3) Uani 1 1 d . . . . .
H23 H 0.275(2) 0.1285(9) 0.5171(18) 0.031(5) Uiso 1 1 d . . . . .
C24 C 0.34917(19) 0.21979(8) 0.48325(15) 0.0213(3) Uani 1 1 d . . . . .
H24 H 0.250(2) 0.2292(9) 0.4164(17) 0.024(5) Uiso 1 1 d . . . . .
C25 C 0.47686(19) 0.26611(7) 0.51608(14) 0.0183(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C20 1.7718(16) . ?
S1 C9 1.8175(16) . ?
O1 C1 1.2284(19) . ?
N1 C8 1.2993(19) . ?
N1 C25 1.4139(19) . ?
C1 C2 1.491(2) . ?
C1 C10 1.521(2) . ?
C2 C3 1.410(2) . ?
C2 C7 1.416(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.96(2) . ?
C4 C5 1.403(2) . ?
C4 H4 0.99(2) . ?
C5 C6 1.392(2) . ?
C5 H5 0.96(2) . ?
C6 C7 1.410(2) . ?
C6 H6 1.005(19) . ?
C7 C8 1.489(2) . ?
C8 C9 1.514(2) . ?
C9 C10 1.557(2) . ?
C9 C12 1.599(2) . ?
C10 C11 1.552(2) . ?
C10 H10 0.98(2) . ?
C11 C12 1.556(2) . ?
C11 H11A 0.95(2) . ?
C11 H11B 0.978(19) . ?
C12 C13 1.510(2) . ?
C12 H12 1.010(18) . ?
C13 C14 1.398(2) . ?
C13 C18 1.405(2) . ?
C14 C15 1.401(2) . ?
C14 H14 0.96(2) . ?
C15 C16 1.400(2) . ?
C15 H15 0.97(2) . ?
C16 C17 1.401(2) . ?
C16 C19 1.516(2) . ?
C17 C18 1.388(2) . ?
C17 H17 0.98(2) . ?
C18 H18 1.01(2) . ?
C19 H19A 0.97(3) . ?
C19 H19B 1.02(3) . ?
C19 H19C 1.02(3) . ?
C20 C21 1.400(2) . ?
C20 C25 1.411(2) . ?
C21 C22 1.397(2) . ?
C21 H21 0.99(2) . ?
C22 C23 1.394(2) . ?
C22 H22 0.964(19) . ?
C23 C24 1.394(2) . ?
C23 H23 0.96(2) . ?
C24 C25 1.406(2) . ?
C24 H24 0.988(19) . ?

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
C20 S1 C9 96.98(7) . . ?
C8 N1 C25 120.22(13) . . ?
O1 C1 C2 121.96(14) . . ?
O1 C1 C10 120.63(15) . . ?
C2 C1 C10 117.38(12) . . ?
C3 C2 C7 119.71(15) . . ?
C3 C2 C1 118.31(14) . . ?
C7 C2 C1 121.99(13) . . ?
C4 C3 C2 120.64(15) . . ?
C4 C3 H3 121.8(11) . . ?
C2 C3 H3 117.6(11) . . ?
C3 C4 C5 119.77(15) . . ?
C3 C4 H4 120.3(12) . . ?
C5 C4 H4 119.9(12) . . ?
C6 C5 C4 120.49(16) . . ?
C6 C5 H5 118.3(11) . . ?
C4 C5 H5 121.2(11) . . ?
C5 C6 C7 120.44(15) . . ?
C5 C6 H6 120.5(11) . . ?
C7 C6 H6 119.1(11) . . ?
C6 C7 C2 118.96(14) . . ?
C6 C7 C8 119.92(13) . . ?
C2 C7 C8 121.13(14) . . ?
N1 C8 C7 118.02(14) . . ?
N1 C8 C9 124.19(13) . . ?
C7 C8 C9 117.79(12) . . ?
C8 C9 C10 119.81(12) . . ?
C8 C9 C12 119.44(12) . . ?
C10 C9 C12 86.45(11) . . ?
C8 C9 S1 107.85(10) . . ?
C10 C9 S1 108.92(10) . . ?
C12 C9 S1 113.01(10) . . ?
C1 C10 C11 113.43(13) . . ?
C1 C10 C9 112.95(13) . . ?
C11 C10 C9 89.59(11) . . ?
C1 C10 H10 107.1(11) . . ?
C11 C10 H10 117.0(11) . . ?
C9 C10 H10 116.3(11) . . ?
C10 C11 C12 88.11(12) . . ?
C10 C11 H11A 111.3(11) . . ?
C12 C11 H11A 113.4(11) . . ?
C10 C11 H11B 117.1(11) . . ?
C12 C11 H11B 118.6(11) . . ?
H11A C11 H11B 107.5(16) . . ?
C13 C12 C11 123.25(13) . . ?
C13 C12 C9 118.72(12) . . ?
C11 C12 C9 87.97(11) . . ?
C13 C12 H12 108.9(10) . . ?
C11 C12 H12 109.8(10) . . ?
C9 C12 H12 105.9(10) . . ?
C14 C13 C18 118.32(14) . . ?
C14 C13 C12 122.98(14) . . ?
C18 C13 C12 118.41(14) . . ?
C13 C14 C15 120.52(15) . . ?
C13 C14 H14 119.8(12) . . ?
C15 C14 H14 119.6(12) . . ?
C16 C15 C14 121.05(15) . . ?
C16 C15 H15 120.0(12) . . ?
C14 C15 H15 119.0(12) . . ?
C15 C16 C17 118.08(15) . . ?
C15 C16 C19 121.60(16) . . ?
C17 C16 C19 120.31(16) . . ?
C18 C17 C16 121.07(16) . . ?
C18 C17 H17 122.0(11) . . ?
C16 C17 H17 116.9(11) . . ?
C17 C18 C13 120.95(15) . . ?
C17 C18 H18 121.2(11) . . ?
C13 C18 H18 117.7(11) . . ?
C16 C19 H19A 111.5(14) . . ?
C16 C19 H19B 112.8(14) . . ?
H19A C19 H19B 110.2(19) . . ?
C16 C19 H19C 111.0(15) . . ?
H19A C19 H19C 104(2) . . ?
H19B C19 H19C 107(2) . . ?
C21 C20 C25 120.71(14) . . ?
C21 C20 S1 120.10(12) . . ?
C25 C20 S1 119.18(11) . . ?
C22 C21 C20 119.54(15) . . ?
C22 C21 H21 122.1(11) . . ?
C20 C21 H21 118.3(11) . . ?
C23 C22 C21 120.36(14) . . ?
C23 C22 H22 121.3(12) . . ?
C21 C22 H22 118.2(12) . . ?
C22 C23 C24 120.13(15) . . ?
C22 C23 H23 121.1(12) . . ?
C24 C23 H23 118.8(12) . . ?
C23 C24 C25 120.55(15) . . ?
C23 C24 H24 119.3(11) . . ?
C25 C24 H24 120.1(11) . . ?
C24 C25 C20 118.67(13) . . ?
C24 C25 N1 117.51(14) . . ?
C20 C25 N1 123.75(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -20.7(2) . . . . ?
C10 C1 C2 C3 157.17(14) . . . . ?
O1 C1 C2 C7 159.34(14) . . . . ?
C10 C1 C2 C7 -22.8(2) . . . . ?
C7 C2 C3 C4 0.3(2) . . . . ?
C1 C2 C3 C4 -179.59(14) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 0.1(2) . . . . ?
C5 C6 C7 C2 -0.1(2) . . . . ?
C5 C6 C7 C8 179.77(14) . . . . ?
C3 C2 C7 C6 -0.1(2) . . . . ?
C1 C2 C7 C6 179.85(13) . . . . ?
C3 C2 C7 C8 -179.99(13) . . . . ?
C1 C2 C7 C8 -0.1(2) . . . . ?
C25 N1 C8 C7 -173.78(12) . . . . ?
C25 N1 C8 C9 6.3(2) . . . . ?
C6 C7 C8 N1 8.1(2) . . . . ?
C2 C7 C8 N1 -171.97(13) . . . . ?
C6 C7 C8 C9 -171.97(13) . . . . ?
C2 C7 C8 C9 7.9(2) . . . . ?
N1 C8 C9 C10 -173.28(13) . . . . ?
C7 C8 C9 C10 6.81(19) . . . . ?
N1 C8 C9 C12 82.75(18) . . . . ?
C7 C8 C9 C12 -97.15(15) . . . . ?
N1 C8 C9 S1 -48.03(17) . . . . ?
C7 C8 C9 S1 132.06(11) . . . . ?
C20 S1 C9 C8 53.06(11) . . . . ?
C20 S1 C9 C10 -175.46(10) . . . . ?
C20 S1 C9 C12 -81.19(11) . . . . ?
O1 C1 C10 C11 -47.03(19) . . . . ?
C2 C1 C10 C11 135.04(14) . . . . ?
O1 C1 C10 C9 -147.11(14) . . . . ?
C2 C1 C10 C9 34.95(18) . . . . ?
C8 C9 C10 C1 -27.61(18) . . . . ?
C12 C9 C10 C1 94.53(13) . . . . ?
S1 C9 C10 C1 -152.35(10) . . . . ?
C8 C9 C10 C11 -143.01(13) . . . . ?
C12 C9 C10 C11 -20.87(11) . . . . ?
S1 C9 C10 C11 92.25(11) . . . . ?
C1 C10 C11 C12 -93.51(14) . . . . ?
C9 C10 C11 C12 21.44(11) . . . . ?
C10 C11 C12 C13 -144.35(14) . . . . ?
C10 C11 C12 C9 -20.87(11) . . . . ?
C8 C9 C12 C13 -89.39(17) . . . . ?
C10 C9 C12 C13 148.14(14) . . . . ?
S1 C9 C12 C13 39.07(17) . . . . ?
C8 C9 C12 C11 143.30(13) . . . . ?
C10 C9 C12 C11 20.83(11) . . . . ?
S1 C9 C12 C11 -88.23(11) . . . . ?
C11 C12 C13 C14 22.0(2) . . . . ?
C9 C12 C13 C14 -86.12(19) . . . . ?
C11 C12 C13 C18 -164.27(14) . . . . ?
C9 C12 C13 C18 87.62(18) . . . . ?
C18 C13 C14 C15 -1.0(2) . . . . ?
C12 C13 C14 C15 172.72(14) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C14 C15 C16 C19 -178.19(15) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C19 C16 C17 C18 179.08(15) . . . . ?
C16 C17 C18 C13 -1.5(2) . . . . ?
C14 C13 C18 C17 1.9(2) . . . . ?
C12 C13 C18 C17 -172.14(14) . . . . ?
C9 S1 C20 C21 146.77(12) . . . . ?
C9 S1 C20 C25 -32.51(13) . . . . ?
C25 C20 C21 C22 0.8(2) . . . . ?
S1 C20 C21 C22 -178.50(12) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C21 C22 C23 C24 -1.5(2) . . . . ?
C22 C23 C24 C25 2.5(2) . . . . ?
C23 C24 C25 C20 -1.7(2) . . . . ?
C23 C24 C25 N1 -178.76(13) . . . . ?
C21 C20 C25 C24 0.1(2) . . . . ?
S1 C20 C25 C24 179.40(11) . . . . ?
C21 C20 C25 N1 176.95(13) . . . . ?
S1 C20 C25 N1 -3.8(2) . . . . ?
C8 N1 C25 C24 -159.28(14) . . . . ?
C8 N1 C25 C20 23.9(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 O1 0.98(2) 2.571(19) 3.301(2) 131.1(14) 3_766 yes
C21 H21 N1 0.99(2) 2.64(2) 3.611(2) 166.3(15) 4_666 yes

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.049



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2ak
_database_code_depnum_ccdc_archive 'CCDC 2332713'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Sanhati Sharangi Raushan Kumar Jha'
;IISER Bhopal
India
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H19 N O S'
_chemical_formula_weight         369.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.1279(14)
_cell_length_b                   32.1279(14)
_cell_length_c                   9.3505(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8358.5(9)
_cell_formula_units_Z            18
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    8346
_cell_measurement_theta_min      4.77
_cell_measurement_theta_max      74.15

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             3492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0254
_exptl_crystal_size_mid          0.0121
_exptl_crystal_size_min          0.0112
_exptl_absorpt_coefficient_mu    1.640
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            27501
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.768
_diffrn_reflns_theta_max         74.775
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3782
_reflns_number_gt                2877
_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-2019/2 (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)+(0.1437P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3782
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2249
_refine_ls_wR_factor_gt          0.2071
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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 0.18572(2) 0.41435(2) 0.46979(7) 0.0349(3) Uani 1 1 d . . . . .
O1 O 0.27681(7) 0.58424(7) 0.5998(2) 0.0535(6) Uani 1 1 d . . . . .
H1 H 0.262103 0.595922 0.643163 0.080 Uiso 1 1 calc R U . . .
N1 N 0.12239(8) 0.44250(7) 0.2983(2) 0.0348(5) Uani 1 1 d . . . . .
C1 C 0.24422(9) 0.54583(9) 0.5121(3) 0.0368(6) Uani 1 1 d . . . . .
H1A H 0.263589 0.535963 0.452060 0.044 Uiso 1 1 calc R U . . .
C2 C 0.21718(9) 0.56049(9) 0.4113(3) 0.0362(6) Uani 1 1 d . . . . .
C3 C 0.23531(10) 0.60836(9) 0.3727(3) 0.0422(7) Uani 1 1 d . . . . .
H3 H 0.264731 0.632481 0.412829 0.051 Uiso 1 1 calc R U . . .
C4 C 0.21093(11) 0.62118(10) 0.2763(3) 0.0452(7) Uani 1 1 d . . . . .
H4 H 0.223994 0.653884 0.249408 0.054 Uiso 1 1 calc R U . . .
C5 C 0.16767(10) 0.58656(10) 0.2192(3) 0.0434(7) Uani 1 1 d . . . . .
H5 H 0.150673 0.595614 0.154967 0.052 Uiso 1 1 calc R U . . .
C6 C 0.14909(10) 0.53886(9) 0.2553(3) 0.0393(6) Uani 1 1 d . . . . .
H6 H 0.119531 0.515147 0.214745 0.047 Uiso 1 1 calc R U . . .
C7 C 0.17362(9) 0.52516(9) 0.3515(3) 0.0332(6) Uani 1 1 d . . . . .
C8 C 0.15378(9) 0.47341(8) 0.3841(3) 0.0318(6) Uani 1 1 d . . . . .
C9 C 0.17039(9) 0.45946(9) 0.5182(3) 0.0326(6) Uani 1 1 d . . . . .
C10 C 0.21002(9) 0.50241(9) 0.6013(3) 0.0345(6) Uani 1 1 d . . . . .
H10 H 0.228734 0.491557 0.660541 0.041 Uiso 1 1 calc R U . . .
C11 C 0.17042(10) 0.50307(9) 0.6934(3) 0.0387(6) Uani 1 1 d . . . . .
H11A H 0.160863 0.526320 0.659844 0.046 Uiso 1 1 calc R U . . .
H11B H 0.177745 0.506980 0.796971 0.046 Uiso 1 1 calc R U . . .
C12 C 0.13499(9) 0.45034(8) 0.6482(3) 0.0346(6) Uani 1 1 d . . . . .
H12 H 0.103424 0.445991 0.615546 0.041 Uiso 1 1 calc R U . . .
C13 C 0.12876(9) 0.41058(9) 0.7485(3) 0.0363(6) Uani 1 1 d . . . . .
C14 C 0.15685(10) 0.41848(11) 0.8690(3) 0.0470(7) Uani 1 1 d . . . . .
H14 H 0.180921 0.450272 0.893243 0.056 Uiso 1 1 calc R U . . .
C15 C 0.15006(12) 0.38025(11) 0.9548(3) 0.0577(9) Uani 1 1 d . . . . .
H15 H 0.169590 0.386200 1.037114 0.069 Uiso 1 1 calc R U . . .
C16 C 0.11529(12) 0.33372(11) 0.9219(4) 0.0582(9) Uani 1 1 d . . . . .
H16 H 0.110831 0.307732 0.980849 0.070 Uiso 1 1 calc R U . . .
C17 C 0.08712(11) 0.32550(11) 0.8022(3) 0.0519(8) Uani 1 1 d . . . . .
H17 H 0.063206 0.293634 0.778113 0.062 Uiso 1 1 calc R U . . .
C18 C 0.09359(10) 0.36366(9) 0.7167(3) 0.0416(7) Uani 1 1 d . . . . .
H18 H 0.073667 0.357602 0.635311 0.050 Uiso 1 1 calc R U . . .
C19 C 0.13097(9) 0.37471(9) 0.3865(3) 0.0342(6) Uani 1 1 d . . . . .
C20 C 0.10450(9) 0.39303(9) 0.3183(3) 0.0354(6) Uani 1 1 d . . . . .
C21 C 0.06033(9) 0.36135(10) 0.2565(3) 0.0411(7) Uani 1 1 d . . . . .
H21 H 0.042465 0.373526 0.209203 0.049 Uiso 1 1 calc R U . . .
C22 C 0.04226(10) 0.31216(10) 0.2635(3) 0.0438(7) Uani 1 1 d . . . . .
H22 H 0.011690 0.290704 0.223495 0.053 Uiso 1 1 calc R U . . .
C23 C 0.06888(10) 0.29428(9) 0.3289(3) 0.0426(7) Uani 1 1 d . . . . .
H23 H 0.056764 0.260584 0.331587 0.051 Uiso 1 1 calc R U . . .
C24 C 0.11289(9) 0.32519(9) 0.3903(3) 0.0384(6) Uani 1 1 d . . . . .
H24 H 0.130861 0.312689 0.435168 0.046 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 C19 1.756(3) . ?
S1 C9 1.806(2) . ?
O1 C1 1.414(3) . ?
O1 H1 0.8400 . ?
N1 C8 1.283(3) . ?
N1 C20 1.406(3) . ?
C1 C2 1.508(4) . ?
C1 C10 1.522(3) . ?
C1 H1A 1.0000 . ?
C2 C3 1.392(3) . ?
C2 C7 1.404(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.484(3) . ?
C8 C9 1.515(3) . ?
C9 C10 1.540(3) . ?
C9 C12 1.589(3) . ?
C10 C11 1.545(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.554(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.515(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.386(4) . ?
C13 C18 1.391(4) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.395(3) . ?
C19 C20 1.406(3) . ?
C20 C21 1.392(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

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
C19 S1 C9 96.72(11) . . ?
C1 O1 H1 109.5 . . ?
C8 N1 C20 120.7(2) . . ?
O1 C1 C2 112.4(2) . . ?
O1 C1 C10 111.2(2) . . ?
C2 C1 C10 111.4(2) . . ?
O1 C1 H1A 107.2 . . ?
C2 C1 H1A 107.2 . . ?
C10 C1 H1A 107.2 . . ?
C3 C2 C7 119.2(2) . . ?
C3 C2 C1 121.2(2) . . ?
C7 C2 C1 119.6(2) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 119.4(2) . . ?
C2 C7 C8 121.3(2) . . ?
C6 C7 C8 119.3(2) . . ?
N1 C8 C7 118.0(2) . . ?
N1 C8 C9 123.0(2) . . ?
C7 C8 C9 118.9(2) . . ?
C8 C9 C10 114.1(2) . . ?
C8 C9 C12 111.25(19) . . ?
C10 C9 C12 88.50(18) . . ?
C8 C9 S1 107.91(16) . . ?
C10 C9 S1 114.24(17) . . ?
C12 C9 S1 120.06(17) . . ?
C1 C10 C9 116.0(2) . . ?
C1 C10 C11 121.0(2) . . ?
C9 C10 C11 88.62(18) . . ?
C1 C10 H10 109.8 . . ?
C9 C10 H10 109.8 . . ?
C11 C10 H10 109.8 . . ?
C10 C11 C12 89.61(18) . . ?
C10 C11 H11A 113.7 . . ?
C12 C11 H11A 113.7 . . ?
C10 C11 H11B 113.7 . . ?
C12 C11 H11B 113.7 . . ?
H11A C11 H11B 111.0 . . ?
C13 C12 C11 117.9(2) . . ?
C13 C12 C9 114.2(2) . . ?
C11 C12 C9 86.56(18) . . ?
C13 C12 H12 112.0 . . ?
C11 C12 H12 112.0 . . ?
C9 C12 H12 112.0 . . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 C12 123.3(2) . . ?
C18 C13 C12 118.4(2) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 119.7(2) . . ?
C24 C19 S1 120.7(2) . . ?
C20 C19 S1 119.60(19) . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 N1 117.5(2) . . ?
C19 C20 N1 122.8(2) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 22.7(3) . . . . ?
C10 C1 C2 C3 148.3(2) . . . . ?
O1 C1 C2 C7 -159.3(2) . . . . ?
C10 C1 C2 C7 -33.7(3) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C1 C2 C7 C6 -178.6(2) . . . . ?
C3 C2 C7 C8 177.3(2) . . . . ?
C1 C2 C7 C8 -0.8(4) . . . . ?
C5 C6 C7 C2 0.2(4) . . . . ?
C5 C6 C7 C8 -177.6(2) . . . . ?
C20 N1 C8 C7 175.9(2) . . . . ?
C20 N1 C8 C9 -5.7(4) . . . . ?
C2 C7 C8 N1 -160.5(2) . . . . ?
C6 C7 C8 N1 17.3(3) . . . . ?
C2 C7 C8 C9 21.1(3) . . . . ?
C6 C7 C8 C9 -161.1(2) . . . . ?
N1 C8 C9 C10 177.3(2) . . . . ?
C7 C8 C9 C10 -4.3(3) . . . . ?
N1 C8 C9 C12 -84.5(3) . . . . ?
C7 C8 C9 C12 93.9(3) . . . . ?
N1 C8 C9 S1 49.2(3) . . . . ?
C7 C8 C9 S1 -132.45(19) . . . . ?
C19 S1 C9 C8 -53.53(19) . . . . ?
C19 S1 C9 C10 178.46(18) . . . . ?
C19 S1 C9 C12 75.3(2) . . . . ?
O1 C1 C10 C9 175.8(2) . . . . ?
C2 C1 C10 C9 49.6(3) . . . . ?
O1 C1 C10 C11 70.5(3) . . . . ?
C2 C1 C10 C11 -55.6(3) . . . . ?
C8 C9 C10 C1 -30.9(3) . . . . ?
C12 C9 C10 C1 -143.5(2) . . . . ?
S1 C9 C10 C1 93.9(2) . . . . ?
C8 C9 C10 C11 93.3(2) . . . . ?
C12 C9 C10 C11 -19.36(18) . . . . ?
S1 C9 C10 C11 -141.88(18) . . . . ?
C1 C10 C11 C12 139.7(2) . . . . ?
C9 C10 C11 C12 19.80(19) . . . . ?
C10 C11 C12 C13 96.4(2) . . . . ?
C10 C11 C12 C9 -19.20(18) . . . . ?
C8 C9 C12 C13 144.8(2) . . . . ?
C10 C9 C12 C13 -99.8(2) . . . . ?
S1 C9 C12 C13 17.5(3) . . . . ?
C8 C9 C12 C11 -96.1(2) . . . . ?
C10 C9 C12 C11 19.27(18) . . . . ?
S1 C9 C12 C11 136.61(19) . . . . ?
C11 C12 C13 C14 -7.6(4) . . . . ?
C9 C12 C13 C14 91.8(3) . . . . ?
C11 C12 C13 C18 173.4(2) . . . . ?
C9 C12 C13 C18 -87.2(3) . . . . ?
C18 C13 C14 C15 0.5(4) . . . . ?
C12 C13 C14 C15 -178.4(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C13 0.9(4) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
C12 C13 C18 C17 178.1(2) . . . . ?
C9 S1 C19 C24 -148.0(2) . . . . ?
C9 S1 C19 C20 30.4(2) . . . . ?
C24 C19 C20 C21 0.6(4) . . . . ?
S1 C19 C20 C21 -177.9(2) . . . . ?
C24 C19 C20 N1 -173.8(2) . . . . ?
S1 C19 C20 N1 7.7(4) . . . . ?
C8 N1 C20 C21 158.4(2) . . . . ?
C8 N1 C20 C19 -27.1(4) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
N1 C20 C21 C22 175.5(2) . . . . ?
C20 C21 C22 C23 -1.8(4) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C22 C23 C24 C19 -0.2(4) . . . . ?
C20 C19 C24 C23 -0.8(4) . . . . ?
S1 C19 C24 C23 177.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O1 0.84 1.85 2.658(2) 159.7 14_456 yes

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_2y
_database_code_depnum_ccdc_archive 'CCDC 2403402'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Sanhati Sharangi Raushan Kumar Jha'
;IISER Bhopal
India
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2024-11-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H21 N O S)'
_chemical_formula_sum            'C60 H42 N2 O2 S2'
_chemical_formula_weight         887.07
_chemical_absolute_configuration S
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.9514(19)
_cell_length_b                   16.600(5)
_cell_length_c                   22.163(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.368(14)
_cell_angle_gamma                90
_cell_volume                     2189.5(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1524
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4814
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0849 after correction.
The Ratio of minimum to maximum transmission is 0.6453.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2866
_diffrn_reflns_av_unetI/netI     0.2275
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            75484
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5426
_reflns_number_total             12259
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Flack x determined using 1542 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(10)
_refine_ls_extinction_coef       0.056(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         12259
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2350
_refine_ls_R_factor_gt           0.1177
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1588P)²+0.9058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.3453
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C23(H23), C24A(H24A), C23A(H23A), C2(H2), C2A(H2A), C24(H24)
1.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C17A(H17A), C30A(H30A), C12(H12), C18(H18), C10(H10), C14(H14),
 C7(H7), C19(H19), C9(H9), C10A(H10A), C29A(H29A), C17(H17), C20A(H20A),
 C30(H30), C8(H8), C15(H15), C27A(H27A), C29(H29), C21(H21), C21A(H21A),
 C26(H26), C19A(H19A), C15A(H15A), C26A(H26A), C7A(H7A), C12A(H12A), C9A(H9A),
 C20(H20), C13A(H13A), C18A(H18A), C28(H28), C28A(H28A), C8A(H8A), C27(H27),
 C14A(H14A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.3425(5) 0.45626(16) 0.85173(14) 0.0375(7) Uani 1 1 d . . . . .
S1A S 0.5292(5) 0.47707(18) 0.33751(14) 0.0415(8) Uani 1 1 d . . . . .
O1 O 0.4828(17) 0.4077(5) 1.0718(4) 0.052(2) Uani 1 1 d . . . . .
N1 N 0.8142(17) 0.3836(5) 0.8431(4) 0.035(2) Uani 1 1 d . . . . .
O1A O 0.6507(16) 0.4554(6) 0.5549(4) 0.055(2) Uani 1 1 d . . . . .
N1A N 0.0928(17) 0.3874(6) 0.3654(4) 0.038(2) Uani 1 1 d . . . . .
C22 C 0.6629(19) 0.6086(6) 0.8793(5) 0.030(2) Uani 1 1 d . . . . .
C25 C 0.5143(18) 0.5882(7) 1.0360(5) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.6448(19) 0.5439(6) 0.9272(5) 0.031(2) Uani 1 1 d . . . . .
H23 H 0.795069 0.537890 0.947111 0.037 Uiso 1 1 calc R . . . .
C16A C 0.316(2) 0.4541(7) 0.2859(5) 0.039(3) Uani 1 1 d . . . . .
C1A C 0.511(2) 0.4491(7) 0.5150(6) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.560(2) 0.4069(7) 1.0207(5) 0.041(3) Uani 1 1 d . . . . .
C24A C 0.4575(19) 0.5894(6) 0.4643(5) 0.034(3) Uani 1 1 d . . . . .
H24A H 0.567376 0.625435 0.443570 0.041 Uiso 1 1 calc R . . . .
C22A C 0.210(2) 0.6249(6) 0.3670(5) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.804(2) 0.4688(7) 0.6885(5) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.901212 0.471249 0.654724 0.053 Uiso 1 1 calc R . . . .
C16 C 0.5234(18) 0.4616(7) 0.7887(5) 0.037(3) Uani 1 1 d . . . . .
C17A C 0.006(2) 0.6156(7) 0.3374(5) 0.039(3) Uani 1 1 d . . . . .
H17A H -0.098420 0.577841 0.353234 0.047 Uiso 1 1 calc R . . . .
C30A C 0.212(2) 0.6042(7) 0.5570(5) 0.039(3) Uani 1 1 d . . . . .
H30A H 0.108885 0.565748 0.541026 0.047 Uiso 1 1 calc R . . . .
C12 C 0.870(2) 0.4272(7) 0.7424(5) 0.039(3) Uani 1 1 d . . . . .
H12 H 1.011424 0.400623 0.743912 0.047 Uiso 1 1 calc R . . . .
C18 C 0.872(2) 0.6697(8) 0.7995(6) 0.046(3) Uani 1 1 d . . . . .
H18 H 1.003070 0.671446 0.775333 0.055 Uiso 1 1 calc R . . . .
C6A C 0.316(2) 0.3964(7) 0.5187(5) 0.040(3) Uani 1 1 d . . . . .
C5 C 0.846(2) 0.3530(6) 0.9474(5) 0.033(2) Uani 1 1 d . . . . .
C10 C 1.038(2) 0.3074(6) 0.9378(5) 0.035(3) Uani 1 1 d . . . . .
H10 H 1.094956 0.302389 0.898053 0.042 Uiso 1 1 calc R . . . .
C5A C 0.168(2) 0.3816(6) 0.4710(5) 0.037(3) Uani 1 1 d . . . . .
C11A C 0.123(2) 0.4162(7) 0.3066(6) 0.041(3) Uani 1 1 d . . . . .
C14 C 0.594(2) 0.5054(7) 0.6866(5) 0.044(3) Uani 1 1 d . . . . .
H14 H 0.547956 0.533349 0.651277 0.053 Uiso 1 1 calc R . . . .
C7 C 0.876(2) 0.3207(7) 1.0540(6) 0.046(3) Uani 1 1 d . . . . .
H7 H 0.822775 0.325368 1.094153 0.055 Uiso 1 1 calc R . . . .
C4 C 0.736(2) 0.3969(6) 0.8948(6) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.703(2) 0.7241(8) 0.7880(6) 0.045(3) Uani 1 1 d . . . . .
H19 H 0.716173 0.762762 0.756594 0.054 Uiso 1 1 calc R . . . .
C9 C 1.147(2) 0.2695(7) 0.9845(6) 0.047(3) Uani 1 1 d . . . . .
H9 H 1.277582 0.238313 0.977367 0.056 Uiso 1 1 calc R . . . .
C10A C -0.016(2) 0.3298(7) 0.4778(6) 0.040(3) Uani 1 1 d . . . . .
H10A H -0.113975 0.318802 0.444802 0.048 Uiso 1 1 calc R . . . .
C3A C 0.367(2) 0.4851(7) 0.4039(5) 0.039(3) Uani 1 1 d . . . . .
C29A C 0.167(2) 0.6402(7) 0.6132(6) 0.045(3) Uani 1 1 d . . . . .
H29A H 0.030464 0.628093 0.633482 0.054 Uiso 1 1 calc R . . . .
C3 C 0.5542(19) 0.4563(7) 0.9099(5) 0.034(2) Uani 1 1 d . . . . .
C23A C 0.260(2) 0.5709(7) 0.4203(5) 0.037(3) Uani 1 1 d . . . . .
H23A H 0.119676 0.562667 0.443993 0.045 Uiso 1 1 calc R . . . .
C17 C 0.859(2) 0.6137(7) 0.8441(6) 0.045(3) Uani 1 1 d . . . . .
H17 H 0.981165 0.578098 0.851442 0.054 Uiso 1 1 calc R . . . .
C20A C 0.304(2) 0.7300(9) 0.2947(6) 0.053(4) Uani 1 1 d . . . . .
H20A H 0.405526 0.769879 0.280874 0.063 Uiso 1 1 calc R . . . .
C30 C 0.714(2) 0.5768(7) 1.0689(6) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.825289 0.541510 1.053473 0.048 Uiso 1 1 calc R . . . .
C4A C 0.2106(19) 0.4162(7) 0.4098(6) 0.040(3) Uani 1 1 d . . . . .
C11 C 0.732(2) 0.4252(6) 0.7924(5) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.442(2) 0.4549(7) 0.9712(5) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.280463 0.438716 0.967444 0.049 Uiso 1 1 calc R . . . .
C8 C 1.061(2) 0.2777(7) 1.0435(6) 0.047(3) Uani 1 1 d . . . . .
H8 H 1.135679 0.252019 1.076247 0.056 Uiso 1 1 calc R . . . .
C15 C 0.450(2) 0.5017(7) 0.7367(5) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.305023 0.525930 0.735206 0.047 Uiso 1 1 calc R . . . .
C2A C 0.541(2) 0.4978(7) 0.4582(5) 0.042(3) Uani 1 1 d . . . . .
H2A H 0.699959 0.495048 0.443790 0.051 Uiso 1 1 calc R . . . .
C6 C 0.760(2) 0.3594(6) 1.0072(6) 0.039(3) Uani 1 1 d . . . . .
C27A C 0.510(3) 0.7122(8) 0.6078(6) 0.055(4) Uani 1 1 d . . . . .
H27A H 0.613690 0.749473 0.624888 0.066 Uiso 1 1 calc R . . . .
C24 C 0.465(2) 0.5493(6) 0.9766(5) 0.038(3) Uani 1 1 d . . . . .
H24 H 0.327291 0.574720 0.958971 0.046 Uiso 1 1 calc R . . . .
C29 C 0.752(2) 0.6150(7) 1.1222(6) 0.041(3) Uani 1 1 d . . . . .
H29 H 0.888727 0.605854 1.143361 0.049 Uiso 1 1 calc R . . . .
C21 C 0.486(2) 0.6659(7) 0.8691(6) 0.046(3) Uani 1 1 d . . . . .
H21 H 0.354863 0.665846 0.893190 0.055 Uiso 1 1 calc R . . . .
C21A C 0.352(2) 0.6838(7) 0.3450(6) 0.042(3) Uani 1 1 d . . . . .
H21A H 0.490700 0.693041 0.365582 0.051 Uiso 1 1 calc R . . . .
C26 C 0.357(2) 0.6412(6) 1.0619(5) 0.036(3) Uani 1 1 d . . . . .
H26 H 0.219728 0.650780 1.041075 0.043 Uiso 1 1 calc R . . . .
C25A C 0.404(2) 0.6238(6) 0.5240(6) 0.041(3) Uani 1 1 d . . . . .
C19A C 0.100(3) 0.7160(7) 0.2649(6) 0.050(3) Uani 1 1 d . . . . .
H19A H 0.065507 0.745896 0.229531 0.060 Uiso 1 1 calc R . . . .
C15A C 0.337(2) 0.4780(7) 0.2247(6) 0.048(3) Uani 1 1 d . . . . .
H15A H 0.465492 0.506098 0.210866 0.057 Uiso 1 1 calc R . . . .
C26A C 0.557(2) 0.6785(7) 0.5512(6) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.691734 0.692326 0.531035 0.054 Uiso 1 1 calc R . . . .
C7A C 0.275(3) 0.3611(7) 0.5751(6) 0.051(3) Uani 1 1 d . . . . .
H7A H 0.372169 0.371611 0.608451 0.061 Uiso 1 1 calc R . . . .
C12A C -0.044(2) 0.3968(7) 0.2632(5) 0.040(3) Uani 1 1 d . . . . .
H12A H -0.171303 0.366183 0.275248 0.048 Uiso 1 1 calc R . . . .
C9A C -0.051(3) 0.2951(7) 0.5334(6) 0.048(3) Uani 1 1 d . . . . .
H9A H -0.175611 0.260004 0.538583 0.058 Uiso 1 1 calc R . . . .
C20 C 0.513(2) 0.7209(7) 0.8231(6) 0.045(3) Uani 1 1 d . . . . .
H20 H 0.395283 0.758299 0.815319 0.054 Uiso 1 1 calc R . . . .
C13A C -0.027(2) 0.4212(8) 0.2043(6) 0.045(3) Uani 1 1 d . . . . .
H13A H -0.147764 0.411375 0.177065 0.054 Uiso 1 1 calc R . . . .
C18A C -0.056(3) 0.6585(8) 0.2860(6) 0.048(3) Uani 1 1 d . . . . .
H18A H -0.195189 0.649542 0.266036 0.058 Uiso 1 1 calc R . . . .
C28 C 0.593(2) 0.6672(7) 1.1462(6) 0.046(3) Uani 1 1 d . . . . .
H28 H 0.621155 0.694118 1.183333 0.055 Uiso 1 1 calc R . . . .
C28A C 0.319(3) 0.6932(7) 0.6393(6) 0.055(4) Uani 1 1 d . . . . .
H28A H 0.292388 0.715730 0.677951 0.066 Uiso 1 1 calc R . . . .
C8A C 0.090(3) 0.3102(8) 0.5816(7) 0.055(4) Uani 1 1 d . . . . .
H8A H 0.060451 0.285869 0.619542 0.066 Uiso 1 1 calc R . . . .
C27 C 0.395(2) 0.6794(7) 1.1156(6) 0.048(3) Uani 1 1 d . . . . .
H27 H 0.283663 0.714250 1.131756 0.057 Uiso 1 1 calc R . . . .
C14A C 0.156(2) 0.4582(9) 0.1847(6) 0.056(4) Uani 1 1 d . . . . .
H14A H 0.167228 0.471919 0.143220 0.067 Uiso 1 1 calc R . . . .


_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 1.772(11) . ?
S1 C3 1.797(12) . ?
S1A C16A 1.745(12) . ?
S1A C3A 1.771(12) . ?
O1 C1 1.225(14) . ?
N1 C4 1.258(15) . ?
N1 C11 1.406(15) . ?
O1A C1A 1.217(15) . ?
N1A C11A 1.401(16) . ?
N1A C4A 1.297(15) . ?
C22 C23 1.514(15) . ?
C22 C17 1.411(17) . ?
C22 C21 1.434(17) . ?
C25 C30 1.402(17) . ?
C25 C24 1.494(15) . ?
C25 C26 1.407(16) . ?
C23 C3 1.597(15) . ?
C23 C24 1.539(16) . ?
C16A C11A 1.389(16) . ?
C16A C15A 1.420(17) . ?
C1A C6A 1.451(18) . ?
C1A C2A 1.508(17) . ?
C1 C2 1.522(18) . ?
C1 C6 1.463(17) . ?
C24A C23A 1.551(16) . ?
C24A C2A 1.606(16) . ?
C24A C25A 1.480(16) . ?
C22A C17A 1.387(17) . ?
C22A C23A 1.511(16) . ?
C22A C21A 1.384(17) . ?
C13 C12 1.434(17) . ?
C13 C14 1.387(19) . ?
C16 C11 1.381(16) . ?
C16 C15 1.398(17) . ?
C17A C18A 1.391(17) . ?
C30A C29A 1.410(17) . ?
C30A C25A 1.400(18) . ?
C12 C11 1.385(17) . ?
C18 C19 1.375(18) . ?
C18 C17 1.360(18) . ?
C6A C5A 1.396(17) . ?
C6A C7A 1.404(18) . ?
C5 C10 1.388(16) . ?
C5 C4 1.519(16) . ?
C5 C6 1.428(16) . ?
C10 C9 1.371(17) . ?
C5A C10A 1.400(17) . ?
C5A C4A 1.496(17) . ?
C11A C12A 1.417(18) . ?
C14 C15 1.411(17) . ?
C7 C8 1.330(19) . ?
C7 C6 1.399(17) . ?
C4 C3 1.503(16) . ?
C19 C20 1.377(18) . ?
C9 C8 1.414(19) . ?
C10A C9A 1.377(17) . ?
C3A C23A 1.602(15) . ?
C3A C4A 1.480(17) . ?
C3A C2A 1.599(18) . ?
C29A C28A 1.39(2) . ?
C3 C2 1.519(15) . ?
C20A C21A 1.382(18) . ?
C20A C19A 1.40(2) . ?
C30 C29 1.358(17) . ?
C2 C24 1.578(16) . ?
C27A C26A 1.403(18) . ?
C27A C28A 1.37(2) . ?
C29 C28 1.392(18) . ?
C21 C20 1.379(18) . ?
C26 C27 1.367(18) . ?
C25A C26A 1.417(17) . ?
C19A C18A 1.41(2) . ?
C15A C14A 1.426(19) . ?
C7A C8A 1.40(2) . ?
C12A C13A 1.373(18) . ?
C9A C8A 1.38(2) . ?
C13A C14A 1.33(2) . ?
C28 C27 1.37(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 S1 C3 98.0(5) . . ?
C16A S1A C3A 99.4(6) . . ?
C4 N1 C11 120.8(10) . . ?
C4A N1A C11A 120.6(10) . . ?
C17 C22 C23 119.5(10) . . ?
C17 C22 C21 118.8(10) . . ?
C21 C22 C23 121.7(10) . . ?
C30 C25 C24 124.0(10) . . ?
C30 C25 C26 115.8(10) . . ?
C26 C25 C24 120.1(10) . . ?
C22 C23 C3 120.2(9) . . ?
C22 C23 C24 120.7(9) . . ?
C24 C23 C3 89.3(8) . . ?
C11A C16A S1A 118.8(9) . . ?
C11A C16A C15A 121.2(12) . . ?
C15A C16A S1A 119.9(10) . . ?
O1A C1A C6A 123.6(11) . . ?
O1A C1A C2A 118.3(12) . . ?
C6A C1A C2A 118.1(11) . . ?
O1 C1 C2 119.2(12) . . ?
O1 C1 C6 120.2(12) . . ?
C6 C1 C2 120.5(10) . . ?
C23A C24A C2A 89.7(8) . . ?
C25A C24A C23A 118.2(10) . . ?
C25A C24A C2A 120.6(10) . . ?
C17A C22A C23A 118.1(10) . . ?
C21A C22A C17A 116.7(11) . . ?
C21A C22A C23A 125.2(11) . . ?
C14 C13 C12 118.6(11) . . ?
C11 C16 S1 118.7(9) . . ?
C11 C16 C15 122.3(10) . . ?
C15 C16 S1 118.9(9) . . ?
C22A C17A C18A 123.7(12) . . ?
C25A C30A C29A 121.5(12) . . ?
C11 C12 C13 121.1(12) . . ?
C17 C18 C19 122.6(12) . . ?
C5A C6A C1A 124.3(11) . . ?
C5A C6A C7A 119.2(12) . . ?
C7A C6A C1A 116.4(11) . . ?
C10 C5 C4 119.7(10) . . ?
C10 C5 C6 118.8(11) . . ?
C6 C5 C4 121.5(10) . . ?
C9 C10 C5 121.3(11) . . ?
C6A C5A C10A 121.2(11) . . ?
C6A C5A C4A 120.5(11) . . ?
C10A C5A C4A 118.1(11) . . ?
N1A C11A C12A 117.3(10) . . ?
C16A C11A N1A 125.0(11) . . ?
C16A C11A C12A 117.3(11) . . ?
C13 C14 C15 120.7(12) . . ?
C8 C7 C6 121.4(12) . . ?
N1 C4 C5 117.0(10) . . ?
N1 C4 C3 126.1(11) . . ?
C3 C4 C5 116.8(10) . . ?
C18 C19 C20 118.2(12) . . ?
C10 C9 C8 118.9(12) . . ?
C9A C10A C5A 118.4(12) . . ?
C23A C3A S1A 118.3(8) . . ?
C4A C3A S1A 111.2(8) . . ?
C4A C3A C23A 114.7(10) . . ?
C4A C3A C2A 116.1(10) . . ?
C2A C3A S1A 106.3(8) . . ?
C2A C3A C23A 88.2(8) . . ?
C28A C29A C30A 120.6(13) . . ?
C23 C3 S1 114.0(8) . . ?
C4 C3 S1 110.0(8) . . ?
C4 C3 C23 114.1(9) . . ?
C4 C3 C2 120.7(10) . . ?
C2 C3 S1 109.3(8) . . ?
C2 C3 C23 87.1(8) . . ?
C24A C23A C3A 91.1(9) . . ?
C22A C23A C24A 121.3(10) . . ?
C22A C23A C3A 115.3(9) . . ?
C18 C17 C22 119.5(11) . . ?
C21A C20A C19A 117.8(13) . . ?
C29 C30 C25 121.6(11) . . ?
N1A C4A C5A 116.9(10) . . ?
N1A C4A C3A 123.7(11) . . ?
C3A C4A C5A 119.2(11) . . ?
C16 C11 N1 124.8(11) . . ?
C16 C11 C12 118.7(11) . . ?
C12 C11 N1 116.5(10) . . ?
C1 C2 C24 115.2(10) . . ?
C3 C2 C1 116.7(10) . . ?
C3 C2 C24 90.8(9) . . ?
C7 C8 C9 121.1(12) . . ?
C16 C15 C14 118.6(11) . . ?
C1A C2A C24A 113.5(9) . . ?
C1A C2A C3A 118.4(10) . . ?
C3A C2A C24A 89.2(9) . . ?
C5 C6 C1 121.7(11) . . ?
C7 C6 C1 119.8(11) . . ?
C7 C6 C5 118.4(11) . . ?
C28A C27A C26A 122.1(13) . . ?
C25 C24 C23 121.3(10) . . ?
C25 C24 C2 120.9(9) . . ?
C23 C24 C2 87.1(8) . . ?
C30 C29 C28 120.9(12) . . ?
C20 C21 C22 117.9(12) . . ?
C20A C21A C22A 123.3(13) . . ?
C27 C26 C25 122.6(11) . . ?
C30A C25A C24A 124.0(11) . . ?
C30A C25A C26A 116.9(11) . . ?
C26A C25A C24A 119.1(12) . . ?
C20A C19A C18A 121.7(13) . . ?
C16A C15A C14A 117.4(12) . . ?
C27A C26A C25A 120.4(13) . . ?
C8A C7A C6A 119.0(13) . . ?
C13A C12A C11A 121.4(12) . . ?
C8A C9A C10A 121.5(13) . . ?
C19 C20 C21 122.8(12) . . ?
C14A C13A C12A 121.0(13) . . ?
C17A C18A C19A 116.6(13) . . ?
C27 C28 C29 119.1(12) . . ?
C27A C28A C29A 118.4(12) . . ?
C9A C8A C7A 120.5(13) . . ?
C26 C27 C28 119.9(12) . . ?
C13A C14A C15A 121.4(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT020_2y                  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.287 Report
RESPONSE: the crystal quality is very poor, and poorly diffracted.
;
# start Validation Reply Form
_vrf_RINTA01_2y                  
;
PROBLEM: The value of Rint is greater than 0.25
            Rint given   0.287
RESPONSE: the crystal quality is very poor, and poorly diffracted.
;
####################################################################### 
# 
# 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_2af
_database_code_depnum_ccdc_archive 'CCDC 2403403'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Sanhati Sharangi Raushan Kumar Jha'
;IISER Bhopal
India
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_audit_creation_date             2024-11-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H19 N O S)'
_chemical_formula_sum            'C52 H38 N2 O2 S2'
_chemical_formula_weight         786.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.2581(6)
_cell_length_b                   25.0852(11)
_cell_length_c                   12.7705(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.524(2)
_cell_angle_gamma                90
_cell_volume                     3908.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4996
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1493 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.6696.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Bright Yellow'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            93193
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10005
_reflns_number_total             11369
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         11369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+1.3178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00B(H00B), C00K(H00K), C00O(H00O), C00Y(H00Y)
1.b Secondary CH2 refined with riding coordinates:
 C017(H01G,H01H), C01F(H01O,H01P), C01G(H01C,H01D), C01H(H01E,H01F)
1.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00W(H00W),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01J), C01D(H01M), C01E(H01N), C01I(H01I), C01J(H01Q), C01K(H01K),
 C01L(H01L), C01M(H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.19343(2) 0.42423(2) 0.36677(2) 0.01567(6) Uani 1 1 d . . . . .
S02 S 0.34456(2) 0.41371(2) 0.67250(2) 0.01672(6) Uani 1 1 d . . . . .
O003 O 0.37098(7) 0.27321(3) 0.53145(6) 0.02180(16) Uani 1 1 d . . . . .
O004 O 0.56489(7) 0.27674(3) 0.83386(7) 0.02413(17) Uani 1 1 d . . . . .
N005 N 0.33139(7) 0.45671(4) 0.89503(7) 0.01752(17) Uani 1 1 d . . . . .
N006 N 0.42448(7) 0.46156(4) 0.32981(7) 0.01708(17) Uani 1 1 d . . . . .
C007 C 0.25743(9) 0.47832(4) 0.81576(8) 0.01709(19) Uani 1 1 d . . . . .
C008 C 0.48787(9) 0.34469(4) 0.49587(8) 0.01719(19) Uani 1 1 d . . . . .
C009 C 0.33759(8) 0.48737(4) 0.27179(8) 0.01599(18) Uani 1 1 d . . . . .
C00A C 0.30740(8) 0.38294(4) 0.33886(8) 0.01417(17) Uani 1 1 d . . . . .
C00B C 0.22553(8) 0.34565(4) 0.80857(8) 0.01537(18) Uani 1 1 d . . . . .
H00B H 0.194175 0.359573 0.872660 0.018 Uiso 1 1 calc R . . . .
C00C C 0.41018(8) 0.41493(4) 0.36843(8) 0.01522(18) Uani 1 1 d . . . . .
C00D C 0.14023(8) 0.34396(4) 0.71587(8) 0.01611(18) Uani 1 1 d . . . . .
C00E C 0.17639(9) 0.40021(4) 0.08365(8) 0.01785(19) Uani 1 1 d . . . . .
H00E H 0.232864 0.424791 0.071800 0.021 Uiso 1 1 calc R . . . .
C00F C 0.37538(8) 0.41088(4) 0.88207(8) 0.01538(18) Uani 1 1 d . . . . .
C00G C 0.49854(8) 0.39334(4) 0.44327(8) 0.01706(19) Uani 1 1 d . . . . .
C00H C 0.38695(9) 0.31214(4) 0.47736(8) 0.01672(19) Uani 1 1 d . . . . .
C00I C 0.33768(8) 0.37503(4) 0.79050(8) 0.01424(17) Uani 1 1 d . . . . .
C00J C 0.26030(9) 0.46576(4) 0.70859(8) 0.01751(19) Uani 1 1 d . . . . .
C00K C 0.30549(8) 0.35801(4) 0.22382(8) 0.01527(18) Uani 1 1 d . . . . .
H00K H 0.365976 0.372249 0.184583 0.018 Uiso 1 1 calc R . . . .
C00L C 0.22703(8) 0.47786(4) 0.28749(8) 0.01542(18) Uani 1 1 d . . . . .
C00M C 0.50309(8) 0.31270(4) 0.85379(8) 0.01686(19) Uani 1 1 d . . . . .
C00N C 0.19627(8) 0.36027(4) 0.15926(8) 0.01589(18) Uani 1 1 d . . . . .
C00O C 0.39614(8) 0.32040(4) 0.78850(8) 0.01503(18) Uani 1 1 d . . . . .
H00O H 0.401056 0.308174 0.714566 0.018 Uiso 1 1 calc R . . . .
C00P C 0.11194(9) 0.32459(4) 0.17537(9) 0.0192(2) Uani 1 1 d . . . . .
H00P H 0.123851 0.297476 0.227152 0.023 Uiso 1 1 calc R . . . .
C00Q C 0.14590(9) 0.30899(4) 0.63172(8) 0.01810(19) Uani 1 1 d . . . . .
H00Q H 0.204356 0.284069 0.632870 0.022 Uiso 1 1 calc R . . . .
C00R C 0.14539(9) 0.51091(4) 0.24016(9) 0.0189(2) Uani 1 1 d . . . . .
H00R H 0.071240 0.505671 0.253524 0.023 Uiso 1 1 calc R . . . .
C00S C 0.18690(9) 0.51899(4) 0.84333(9) 0.0207(2) Uani 1 1 d . . . . .
H00S H 0.183384 0.527526 0.915398 0.025 Uiso 1 1 calc R . . . .
C00T C 0.46488(8) 0.39349(4) 0.96118(8) 0.01639(18) Uani 1 1 d . . . . .
C00U C 0.33677(9) 0.30520(4) 0.27927(8) 0.01644(19) Uani 1 1 d . . . . .
C00V C 0.52686(8) 0.34744(4) 0.94717(8) 0.01700(19) Uani 1 1 d . . . . .
C00W C 0.36283(9) 0.52842(4) 0.20386(9) 0.0199(2) Uani 1 1 d . . . . .
H00W H 0.437068 0.534914 0.192254 0.024 Uiso 1 1 calc R . . . .
C00X C 0.29540(8) 0.29586(4) 0.83413(8) 0.01652(18) Uani 1 1 d . . . . .
C00Y C 0.30644(8) 0.32616(4) 0.38592(8) 0.01546(18) Uani 1 1 d . . . . .
H00Y H 0.230484 0.315169 0.398887 0.019 Uiso 1 1 calc R . . . .
C00Z C 0.06661(9) 0.31028(4) 0.54595(9) 0.0206(2) Uani 1 1 d . . . . .
H00Z H 0.071569 0.286376 0.488915 0.025 Uiso 1 1 calc R . . . .
C010 C 0.61443(9) 0.33392(5) 1.02102(9) 0.0214(2) Uani 1 1 d . . . . .
H010 H 0.657490 0.303272 1.010243 0.026 Uiso 1 1 calc R . . . .
C011 C 0.17227(10) 0.55146(5) 0.17356(9) 0.0234(2) Uani 1 1 d . . . . .
H011 H 0.116301 0.573881 0.141289 0.028 Uiso 1 1 calc R . . . .
C012 C 0.57199(9) 0.32713(5) 0.56986(9) 0.0217(2) Uani 1 1 d . . . . .
H012 H 0.565041 0.294089 0.604974 0.026 Uiso 1 1 calc R . . . .
C013 C 0.49150(9) 0.42512(4) 1.05063(9) 0.0199(2) Uani 1 1 d . . . . .
H013 H 0.451025 0.456719 1.060472 0.024 Uiso 1 1 calc R . . . .
C014 C 0.19746(10) 0.49488(4) 0.63176(9) 0.0219(2) Uani 1 1 d . . . . .
H014 H 0.201485 0.487109 0.559430 0.026 Uiso 1 1 calc R . . . .
C015 C 0.07472(10) 0.40442(5) 0.02544(9) 0.0215(2) Uani 1 1 d . . . . .
H015 H 0.061790 0.432094 -0.025005 0.026 Uiso 1 1 calc R . . . .
C016 C 0.59313(10) 0.42388(5) 0.46693(10) 0.0237(2) Uani 1 1 d . . . . .
H016 H 0.600908 0.456987 0.432287 0.028 Uiso 1 1 calc R . . . .
C017 C 0.29715(10) 0.26626(5) 0.93667(9) 0.0237(2) Uani 1 1 d . . . . .
H01G H 0.239488 0.274708 0.983297 0.028 Uiso 1 1 calc R . . . .
H01H H 0.369425 0.257009 0.973529 0.028 Uiso 1 1 calc R . . . .
C018 C 0.57626(10) 0.41064(5) 1.12463(9) 0.0237(2) Uani 1 1 d . . . . .
H018 H 0.592188 0.431807 1.185873 0.028 Uiso 1 1 calc R . . . .
C019 C 0.05322(10) 0.37986(5) 0.71210(10) 0.0251(2) Uani 1 1 d . . . . .
H019 H 0.047881 0.403876 0.768896 0.030 Uiso 1 1 calc R . . . .
C01A C 0.01084(9) 0.32834(4) 0.11644(9) 0.0220(2) Uani 1 1 d . . . . .
H01A H -0.045620 0.303650 0.127689 0.026 Uiso 1 1 calc R . . . .
C01B C 0.28094(10) 0.55958(5) 0.15357(9) 0.0234(2) Uani 1 1 d . . . . .
H01B H 0.298530 0.586442 0.105526 0.028 Uiso 1 1 calc R . . . .
C01C C 0.12905(10) 0.53522(5) 0.66092(10) 0.0242(2) Uani 1 1 d . . . . .
H01J H 0.086481 0.555064 0.608402 0.029 Uiso 1 1 calc R . . . .
C01D C 0.12248(10) 0.54677(4) 0.76700(10) 0.0239(2) Uani 1 1 d . . . . .
H01M H 0.073867 0.573656 0.786725 0.029 Uiso 1 1 calc R . . . .
C01E C 0.63843(10) 0.36517(5) 1.10987(9) 0.0248(2) Uani 1 1 d . . . . .
H01N H 0.697050 0.355627 1.160524 0.030 Uiso 1 1 calc R . . . .
C01F C 0.26278(10) 0.23845(5) 0.83355(10) 0.0243(2) Uani 1 1 d . . . . .
H01O H 0.314038 0.212137 0.807603 0.029 Uiso 1 1 calc R . . . .
H01P H 0.184153 0.229830 0.817368 0.029 Uiso 1 1 calc R . . . .
C01G C 0.43715(10) 0.27269(5) 0.26357(9) 0.0234(2) Uani 1 1 d . . . . .
H01C H 0.481821 0.259504 0.326999 0.028 Uiso 1 1 calc R . . . .
H01D H 0.479248 0.282110 0.203822 0.028 Uiso 1 1 calc R . . . .
C01H C 0.32427(10) 0.24941(4) 0.23877(9) 0.0237(2) Uani 1 1 d . . . . .
H01E H 0.297344 0.244457 0.163807 0.028 Uiso 1 1 calc R . . . .
H01F H 0.299916 0.221861 0.286925 0.028 Uiso 1 1 calc R . . . .
C01I C 0.66525(10) 0.35783(5) 0.59190(10) 0.0271(2) Uani 1 1 d . . . . .
H01I H 0.722226 0.345877 0.642103 0.033 Uiso 1 1 calc R . . . .
C01J C -0.01966(10) 0.34630(5) 0.54330(10) 0.0252(2) Uani 1 1 d . . . . .
H01Q H -0.073900 0.347085 0.484938 0.030 Uiso 1 1 calc R . . . .
C01K C -0.00789(10) 0.36812(5) 0.04110(9) 0.0231(2) Uani 1 1 d . . . . .
H01K H -0.076829 0.370496 0.000472 0.028 Uiso 1 1 calc R . . . .
C01L C 0.67542(10) 0.40623(5) 0.54041(11) 0.0289(3) Uani 1 1 d . . . . .
H01L H 0.739358 0.427291 0.555869 0.035 Uiso 1 1 calc R . . . .
C01M C -0.02561(11) 0.38107(5) 0.62685(12) 0.0316(3) Uani 1 1 d . . . . .
H01R H -0.084189 0.405927 0.625639 0.038 Uiso 1 1 calc R . . . .


_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
S01 C00A 1.8022(10) . ?
S01 C00L 1.7563(10) . ?
S02 C00I 1.8012(10) . ?
S02 C00J 1.7539(11) . ?
O003 C00H 1.2227(13) . ?
O004 C00M 1.2205(13) . ?
N005 C007 1.4014(14) . ?
N005 C00F 1.2872(13) . ?
N006 C009 1.3967(13) . ?
N006 C00C 1.2879(13) . ?
C007 C00J 1.4081(15) . ?
C007 C00S 1.4037(14) . ?
C008 C00G 1.4053(14) . ?
C008 C00H 1.4822(15) . ?
C008 C012 1.4009(15) . ?
C009 C00L 1.4094(14) . ?
C009 C00W 1.4002(14) . ?
C00A C00C 1.5107(14) . ?
C00A C00K 1.5948(14) . ?
C00A C00Y 1.5463(14) . ?
C00B C00D 1.5028(14) . ?
C00B C00I 1.5960(14) . ?
C00B C00X 1.5318(14) . ?
C00C C00G 1.4766(14) . ?
C00D C00Q 1.3941(14) . ?
C00D C019 1.3932(15) . ?
C00E C00N 1.3966(14) . ?
C00E C015 1.3922(15) . ?
C00F C00I 1.5120(14) . ?
C00F C00T 1.4836(14) . ?
C00G C016 1.3984(15) . ?
C00H C00Y 1.4965(14) . ?
C00I C00O 1.5477(14) . ?
C00J C014 1.3943(15) . ?
C00K C00N 1.5043(14) . ?
C00K C00U 1.5333(14) . ?
C00L C00R 1.3919(14) . ?
C00M C00O 1.4969(14) . ?
C00M C00V 1.4831(15) . ?
C00N C00P 1.3975(14) . ?
C00O C00X 1.5435(14) . ?
C00P C01A 1.3898(15) . ?
C00Q C00Z 1.3930(15) . ?
C00R C011 1.3858(15) . ?
C00S C01D 1.3825(17) . ?
C00T C00V 1.4036(15) . ?
C00T C013 1.4031(14) . ?
C00U C00Y 1.5386(14) . ?
C00U C01G 1.5055(15) . ?
C00U C01H 1.4947(15) . ?
C00V C010 1.4007(15) . ?
C00W C01B 1.3809(15) . ?
C00X C017 1.5037(15) . ?
C00X C01F 1.4945(15) . ?
C00Z C01J 1.3888(16) . ?
C010 C01E 1.3872(16) . ?
C011 C01B 1.3953(17) . ?
C012 C01I 1.3847(17) . ?
C013 C018 1.3840(16) . ?
C014 C01C 1.3878(16) . ?
C015 C01K 1.3905(16) . ?
C016 C01L 1.3827(16) . ?
C017 C01F 1.5138(17) . ?
C018 C01E 1.3946(18) . ?
C019 C01M 1.3846(17) . ?
C01A C01K 1.3898(16) . ?
C01C C01D 1.3951(17) . ?
C01G C01H 1.5072(17) . ?
C01I C01L 1.3922(18) . ?
C01J C01M 1.3855(18) . ?

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
C00L S01 C00A 95.56(5) . . ?
C00J S02 C00I 96.03(5) . . ?
C00F N005 C007 120.17(9) . . ?
C00C N006 C009 119.95(9) . . ?
N005 C007 C00J 122.72(9) . . ?
N005 C007 C00S 118.11(10) . . ?
C00S C007 C00J 118.68(10) . . ?
C00G C008 C00H 121.12(9) . . ?
C012 C008 C00G 119.95(10) . . ?
C012 C008 C00H 118.89(10) . . ?
N006 C009 C00L 122.73(9) . . ?
N006 C009 C00W 117.84(9) . . ?
C00W C009 C00L 119.05(9) . . ?
C00C C00A S01 106.80(7) . . ?
C00C C00A C00K 112.12(8) . . ?
C00C C00A C00Y 115.43(8) . . ?
C00K C00A S01 117.69(7) . . ?
C00Y C00A S01 114.67(7) . . ?
C00Y C00A C00K 89.82(7) . . ?
C00D C00B C00I 116.29(8) . . ?
C00D C00B C00X 118.50(9) . . ?
C00X C00B C00I 86.31(7) . . ?
N006 C00C C00A 121.84(9) . . ?
N006 C00C C00G 117.56(9) . . ?
C00G C00C C00A 120.60(9) . . ?
C00Q C00D C00B 122.85(9) . . ?
C019 C00D C00B 118.77(9) . . ?
C019 C00D C00Q 118.35(10) . . ?
C015 C00E C00N 120.74(10) . . ?
N005 C00F C00I 122.01(9) . . ?
N005 C00F C00T 117.81(9) . . ?
C00T C00F C00I 120.18(9) . . ?
C008 C00G C00C 122.12(9) . . ?
C016 C00G C008 119.07(10) . . ?
C016 C00G C00C 118.70(9) . . ?
O003 C00H C008 121.76(10) . . ?
O003 C00H C00Y 119.95(10) . . ?
C008 C00H C00Y 118.20(9) . . ?
C00B C00I S02 118.69(7) . . ?
C00F C00I S02 106.93(7) . . ?
C00F C00I C00B 111.48(8) . . ?
C00F C00I C00O 115.59(8) . . ?
C00O C00I S02 113.84(7) . . ?
C00O C00I C00B 90.02(7) . . ?
C007 C00J S02 119.50(8) . . ?
C014 C00J S02 120.30(8) . . ?
C014 C00J C007 120.20(10) . . ?
C00N C00K C00A 115.05(8) . . ?
C00N C00K C00U 117.10(9) . . ?
C00U C00K C00A 86.13(7) . . ?
C009 C00L S01 119.59(8) . . ?
C00R C00L S01 120.52(8) . . ?
C00R C00L C009 119.89(9) . . ?
O004 C00M C00O 120.47(10) . . ?
O004 C00M C00V 121.61(10) . . ?
C00V C00M C00O 117.76(9) . . ?
C00E C00N C00K 119.53(9) . . ?
C00E C00N C00P 118.62(10) . . ?
C00P C00N C00K 121.81(9) . . ?
C00M C00O C00I 119.15(8) . . ?
C00M C00O C00X 115.33(8) . . ?
C00X C00O C00I 87.61(7) . . ?
C01A C00P C00N 120.70(10) . . ?
C00Z C00Q C00D 120.57(10) . . ?
C011 C00R C00L 120.02(10) . . ?
C01D C00S C007 120.88(11) . . ?
C00V C00T C00F 121.94(9) . . ?
C013 C00T C00F 119.14(10) . . ?
C013 C00T C00V 118.87(10) . . ?
C00K C00U C00Y 92.43(8) . . ?
C01G C00U C00K 125.29(9) . . ?
C01G C00U C00Y 124.98(9) . . ?
C01H C00U C00K 129.52(9) . . ?
C01H C00U C00Y 126.93(9) . . ?
C01H C00U C01G 60.31(8) . . ?
C00T C00V C00M 121.29(9) . . ?
C010 C00V C00M 118.53(10) . . ?
C010 C00V C00T 120.17(10) . . ?
C01B C00W C009 120.68(10) . . ?
C00B C00X C00O 92.61(8) . . ?
C017 C00X C00B 123.30(9) . . ?
C017 C00X C00O 125.51(9) . . ?
C01F C00X C00B 129.87(9) . . ?
C01F C00X C00O 127.29(9) . . ?
C01F C00X C017 60.65(8) . . ?
C00H C00Y C00A 119.39(9) . . ?
C00H C00Y C00U 114.39(8) . . ?
C00U C00Y C00A 87.67(7) . . ?
C01J C00Z C00Q 120.42(10) . . ?
C01E C010 C00V 120.16(11) . . ?
C00R C011 C01B 120.47(10) . . ?
C01I C012 C008 120.12(11) . . ?
C018 C013 C00T 120.53(11) . . ?
C01C C014 C00J 120.02(11) . . ?
C01K C015 C00E 120.03(10) . . ?
C01L C016 C00G 120.45(11) . . ?
C00X C017 C01F 59.38(7) . . ?
C013 C018 C01E 120.43(11) . . ?
C01M C019 C00D 121.02(11) . . ?
C00P C01A C01K 120.19(10) . . ?
C00W C01B C011 119.76(10) . . ?
C014 C01C C01D 120.31(11) . . ?
C00S C01D C01C 119.84(10) . . ?
C010 C01E C018 119.81(11) . . ?
C00X C01F C017 59.98(7) . . ?
C00U C01G C01H 59.49(7) . . ?
C00U C01H C01G 60.20(7) . . ?
C012 C01I C01L 119.92(11) . . ?
C01M C01J C00Z 119.15(11) . . ?
C01A C01K C015 119.71(11) . . ?
C016 C01L C01I 120.48(11) . . ?
C019 C01M C01J 120.48(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2al
_database_code_depnum_ccdc_archive 'CCDC 2403404'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Sanhati Sharangi Raushan Kumar Jha'
;IISER Bhopal
India
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_audit_creation_date             2024-11-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C24 H17 N O2 S'
_chemical_formula_sum            'C24 H17 N O2 S'
_chemical_formula_weight         383.47
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   7.3105(8)
_cell_length_b                   9.5818(10)
_cell_length_c                   26.479(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1854.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      18.63
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0775 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.8867.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3732
_exptl_crystal_description       block
_exptl_crystal_F_000             800.8416
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.012
_diffrn_reflns_av_R_equivalents  0.1912
_diffrn_reflns_av_unetI/netI     0.1939
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            28021
_diffrn_reflns_theta_full        30.1650
_diffrn_reflns_theta_max         30.17
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.993
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              37
_reflns_limit_l_min              -37
_reflns_number_gt                2602
_reflns_number_total             5461
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.6772
_refine_diff_density_min         -0.7383
_refine_diff_density_rms         0.1495
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_d_res_high            0.7072
_refine_ls_d_res_low             9.0100
_refine_ls_goodness_of_fit_ref   0.9935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      0.9935
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0141P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1729
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C18(H18), C2(H2)
1.b Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b)
1.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C14(H14), C20(H20), C10(H10), C7(H7), C13(H13), C8(H8),
 C24(H24), C23(H23), C9(H9), C21(H21), C22(H22)
;
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_refinement_flags_posn
S1 S 0.07130(14) 0.76393(10) 0.32536(4) 0.0320(3) Uani 1.000000 .
O2 O 0.0780(4) 0.9082(3) 0.30414(9) 0.0371(7) Uani 1.000000 .
N1 N 0.4844(4) 0.7821(3) 0.35259(11) 0.0293(8) Uani 1.000000 .
O1 O 0.0415(5) 0.9426(3) 0.50596(11) 0.0513(9) Uani 1.000000 .
C11 C 0.4324(6) 0.6856(4) 0.31504(13) 0.0300(9) Uani 1.000000 .
C4 C 0.3644(5) 0.8279(4) 0.38437(14) 0.0283(9) Uani 1.000000 .
C3 C 0.1717(5) 0.7762(4) 0.38815(13) 0.0268(9) Uani 1.000000 .
C16 C 0.2539(6) 0.6666(4) 0.29912(15) 0.0302(9) Uani 1.000000 .
C12 C 0.5702(6) 0.6114(4) 0.29168(15) 0.0363(10) Uani 1.000000 .
H12 H 0.6936(6) 0.6255(4) 0.30178(15) 0.0436(12) Uiso 1.000000 R
C19 C 0.1159(6) 0.4994(4) 0.39500(15) 0.0333(10) Uani 1.000000 .
C5 C 0.4216(6) 0.9396(4) 0.41947(14) 0.0304(9) Uani 1.000000 .
C18 C 0.1229(6) 0.6414(4) 0.41986(15) 0.0321(10) Uani 1.000000 .
H18 H 0.2067(6) 0.6363(4) 0.44964(15) 0.0385(12) Uiso 1.000000 R
C15 C 0.2103(6) 0.5718(4) 0.26089(14) 0.0322(10) Uani 1.000000 .
H15 H 0.0869(6) 0.5594(4) 0.25050(14) 0.0386(12) Uiso 1.000000 R
C6 C 0.3129(6) 0.9848(4) 0.45909(15) 0.0324(10) Uani 1.000000 .
C14 C 0.3495(6) 0.4963(5) 0.23838(16) 0.0415(11) Uani 1.000000 .
H14 H 0.3215(6) 0.4309(5) 0.21256(16) 0.0498(14) Uiso 1.000000 R
C2 C 0.0384(6) 0.8562(4) 0.42239(15) 0.0359(10) Uani 1.000000 .
H2 H -0.0436(6) 0.9198(4) 0.40279(15) 0.0431(12) Uiso 1.000000 R
C20 C 0.2760(7) 0.4218(4) 0.39215(16) 0.0413(12) Uani 1.000000 .
H20 H 0.3856(7) 0.4572(4) 0.40660(16) 0.0496(14) Uiso 1.000000 R
C1 C 0.1259(6) 0.9285(4) 0.46640(15) 0.0374(11) Uani 1.000000 .
C10 C 0.5946(6) 1.0008(4) 0.41387(16) 0.0398(11) Uani 1.000000 .
H10 H 0.6716(6) 0.9729(4) 0.38678(16) 0.0478(13) Uiso 1.000000 R
C7 C 0.3747(7) 1.0842(4) 0.49326(15) 0.0387(11) Uani 1.000000 .
H7 H 0.2992(7) 1.1124(4) 0.52063(15) 0.0464(13) Uiso 1.000000 R
C13 C 0.5309(6) 0.5157(5) 0.25339(17) 0.0437(12) Uani 1.000000 .
H13 H 0.6265(6) 0.4644(5) 0.23772(17) 0.0525(15) Uiso 1.000000 R
C17 C -0.0557(7) 0.7182(4) 0.43602(16) 0.0451(11) Uani 1.000000 .
H17a H -0.1631(7) 0.6960(4) 0.41469(16) 0.0541(14) Uiso 1.000000 R
H17b H -0.0853(7) 0.7086(4) 0.47234(16) 0.0541(14) Uiso 1.000000 R
C8 C 0.5460(7) 1.1418(4) 0.48723(17) 0.0436(11) Uani 1.000000 .
H8 H 0.5893(7) 1.2095(4) 0.51059(17) 0.0523(14) Uiso 1.000000 R
C24 C -0.0426(7) 0.4448(5) 0.37467(16) 0.0458(12) Uani 1.000000 .
H24 H -0.1535(7) 0.4961(5) 0.37675(16) 0.0550(14) Uiso 1.000000 R
C23 C -0.0407(8) 0.3151(5) 0.35118(17) 0.0518(13) Uani 1.000000 .
H23 H -0.1505(8) 0.2782(5) 0.33743(17) 0.0622(16) Uiso 1.000000 R
C9 C 0.6539(7) 1.1016(4) 0.44752(17) 0.0449(12) Uani 1.000000 .
H9 H 0.7707(7) 1.1432(4) 0.44305(17) 0.0538(15) Uiso 1.000000 R
C21 C 0.2768(8) 0.2926(5) 0.36822(16) 0.0534(14) Uani 1.000000 .
H21 H 0.3869(8) 0.2403(5) 0.36601(16) 0.0640(17) Uiso 1.000000 R
C22 C 0.1172(8) 0.2406(5) 0.34770(17) 0.0591(14) Uani 1.000000 .
H22 H 0.1177(8) 0.1526(5) 0.33113(17) 0.0710(17) Uiso 1.000000 R


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 O2 1.493(3) . ?
S1 C3 1.821(4) . ?
S1 C16 1.770(4) . ?
N1 C11 1.410(5) . ?
N1 C4 1.292(5) . ?
O1 C1 1.223(5) . ?
C11 C16 1.383(6) . ?
C11 C12 1.380(5) . ?
C4 C3 1.497(5) . ?
C4 C5 1.477(5) . ?
C3 C18 1.581(5) . ?
C3 C2 1.536(5) . ?
C16 C15 1.397(5) . ?
C12 C13 1.397(6) . ?
C19 C18 1.512(5) . ?
C19 C20 1.389(6) . ?
C19 C24 1.380(6) . ?
C5 C6 1.385(6) . ?
C5 C10 1.402(6) . ?
C18 C17 1.559(6) . ?
C15 C14 1.384(6) . ?
C6 C1 1.482(6) . ?
C6 C7 1.389(5) . ?
C14 C13 1.397(6) . ?
C2 C1 1.499(6) . ?
C2 C17 1.534(5) . ?
C20 C21 1.391(6) . ?
C10 C9 1.384(6) . ?
C7 C8 1.378(6) . ?
C8 C9 1.370(6) . ?
C24 C23 1.389(6) . ?
C23 C22 1.361(7) . ?
C21 C22 1.380(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
C3 S1 O2 105.70(16) . . ?
C16 S1 O2 108.37(18) . . ?
C16 S1 C3 95.06(18) . . ?
C4 N1 C11 120.0(3) . . ?
C16 C11 N1 123.7(3) . . ?
C12 C11 N1 117.2(4) . . ?
C12 C11 C16 119.0(4) . . ?
C3 C4 N1 124.7(3) . . ?
C5 C4 N1 117.6(4) . . ?
C5 C4 C3 117.6(4) . . ?
C4 C3 S1 109.9(3) . . ?
C18 C3 S1 109.9(3) . . ?
C18 C3 C4 121.2(3) . . ?
C2 C3 S1 108.4(3) . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C18 87.2(3) . . ?
C11 C16 S1 121.5(3) . . ?
C15 C16 S1 117.0(3) . . ?
C15 C16 C11 121.5(4) . . ?
C13 C12 C11 120.9(4) . . ?
C20 C19 C18 118.4(4) . . ?
C24 C19 C18 122.6(4) . . ?
C24 C19 C20 118.9(4) . . ?
C6 C5 C4 122.7(4) . . ?
C10 C5 C4 119.4(4) . . ?
C10 C5 C6 117.8(4) . . ?
C19 C18 C3 120.8(3) . . ?
C17 C18 C3 87.1(3) . . ?
C17 C18 C19 121.1(4) . . ?
C14 C15 C16 118.9(4) . . ?
C1 C6 C5 120.9(4) . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 C1 117.7(4) . . ?
C13 C14 C15 120.4(4) . . ?
C1 C2 C3 114.8(4) . . ?
C17 C2 C3 89.6(3) . . ?
C17 C2 C1 114.0(4) . . ?
C21 C20 C19 120.3(5) . . ?
C6 C1 O1 122.5(4) . . ?
C2 C1 O1 120.1(4) . . ?
C2 C1 C6 117.4(4) . . ?
C9 C10 C5 120.4(4) . . ?
C8 C7 C6 119.7(4) . . ?
C14 C13 C12 119.3(4) . . ?
C2 C17 C18 88.1(3) . . ?
C9 C8 C7 120.0(4) . . ?
C23 C24 C19 120.3(5) . . ?
C22 C23 C24 120.5(5) . . ?
C8 C9 C10 120.7(5) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 C23 120.0(4) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
