# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2443378'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2025-04-13 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-01-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
prabu@chy.iith.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 N2 S'
_chemical_formula_sum            'C28 H24 N2 S'
_chemical_formula_weight         420.55
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.9290(16)
_cell_length_b                   10.4742(8)
_cell_length_c                   10.6843(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2342.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7982
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      20.71
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1534 before and 0.0816 after correction.
The Ratio of minimum to maximum transmission is 0.7599.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            61540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3086
_reflns_number_total             4588
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 1138 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.054
_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)+(0.0390P)²+0.2212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C12(H12), C28(H28), C3(H3), C25(H25), C27(H27), C10(H10), C18(H18),
 C26(H26), C20(H20), C22(H22), C19(H19), C21(H21), C8(H8), C7(H7), C5(H5),
 C6(H6)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.58730(5) 0.75977(12) 0.83327(12) 0.0848(4) Uani 1 1 d . . . . .
N1 N 0.56375(14) 0.8743(2) 0.6080(3) 0.0608(8) Uani 1 1 d . . . . .
C23 C 0.67565(15) 0.5511(3) 0.4995(4) 0.0551(8) Uani 1 1 d . . . . .
N2 N 0.47834(14) 0.8323(3) 0.7135(3) 0.0705(8) Uani 1 1 d . . . . .
C2 C 0.63030(16) 0.8900(3) 0.5765(3) 0.0581(9) Uani 1 1 d . . . . .
C17 C 0.58829(15) 0.6653(3) 0.3805(3) 0.0556(8) Uani 1 1 d . . . . .
C13 C 0.66306(15) 0.7900(3) 0.5226(3) 0.0556(8) Uani 1 1 d . . . . .
C24 C 0.70646(17) 0.5079(4) 0.3943(4) 0.0713(10) Uani 1 1 d . . . . .
H24 H 0.696845 0.543898 0.316986 0.086 Uiso 1 1 calc R U . . .
C12 C 0.72727(16) 0.8090(3) 0.4937(3) 0.0627(9) Uani 1 1 d . . . . .
H12 H 0.750306 0.742893 0.457155 0.075 Uiso 1 1 calc R U . . .
C1 C 0.54359(16) 0.8224(3) 0.7184(3) 0.0605(9) Uani 1 1 d . . . . .
C16 C 0.62920(15) 0.6633(3) 0.4977(3) 0.0540(8) Uani 1 1 d . . . . .
H16 H 0.599852 0.650015 0.567949 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4592(2) 0.8905(4) 0.6017(5) 0.0773(12) Uani 1 1 d . . . . .
C28 C 0.68909(18) 0.4924(4) 0.6124(4) 0.0696(10) Uani 1 1 d . . . . .
H28 H 0.667702 0.518067 0.684450 0.083 Uiso 1 1 calc R U . . .
C11 C 0.75764(18) 0.9235(4) 0.5179(4) 0.0712(10) Uani 1 1 d . . . . .
C3 C 0.5127(2) 0.9170(4) 0.5378(4) 0.0797(12) Uani 1 1 d . . . . .
H3 H 0.515030 0.956905 0.460152 0.096 Uiso 1 1 calc R U . . .
C9 C 0.65916(19) 1.0060(3) 0.6041(4) 0.0725(11) Uani 1 1 d . . . . .
C25 C 0.75196(19) 0.4109(4) 0.4015(5) 0.0841(12) Uani 1 1 d . . . . .
H25 H 0.772860 0.383377 0.329628 0.101 Uiso 1 1 calc R U . . .
C27 C 0.7341(2) 0.3959(4) 0.6192(5) 0.0877(14) Uani 1 1 d . . . . .
H27 H 0.743024 0.357214 0.695566 0.105 Uiso 1 1 calc R U . . .
C10 C 0.7228(2) 1.0202(4) 0.5730(4) 0.0797(12) Uani 1 1 d . . . . .
H10 H 0.742929 1.097508 0.589865 0.096 Uiso 1 1 calc R U . . .
C18 C 0.5371(2) 0.5828(4) 0.3716(4) 0.0882(13) Uani 1 1 d . . . . .
H18 H 0.527428 0.529618 0.438680 0.106 Uiso 1 1 calc R U . . .
C26 C 0.76557(19) 0.3572(4) 0.5130(6) 0.0888(14) Uani 1 1 d . . . . .
H26 H 0.796446 0.293502 0.517957 0.107 Uiso 1 1 calc R U . . .
C20 C 0.5134(3) 0.6579(5) 0.1661(5) 0.1118(18) Uani 1 1 d . . . . .
H20 H 0.488935 0.654464 0.093496 0.134 Uiso 1 1 calc R U . . .
C22 C 0.5990(2) 0.7459(4) 0.2818(4) 0.0729(11) Uani 1 1 d . . . . .
H22 H 0.631834 0.805354 0.286993 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6226(2) 1.1115(4) 0.6700(6) 0.1107(17) Uani 1 1 d . . . . .
H14A H 0.577833 1.102666 0.652874 0.166 Uiso 1 1 calc R U . . .
H14B H 0.637236 1.192924 0.640246 0.166 Uiso 1 1 calc R U . . .
H14C H 0.629756 1.105713 0.758586 0.166 Uiso 1 1 calc R U . . .
C19 C 0.4997(3) 0.5775(5) 0.2648(6) 0.1172(19) Uani 1 1 d . . . . .
H19 H 0.465791 0.520447 0.259726 0.141 Uiso 1 1 calc R U . . .
C21 C 0.5622(3) 0.7411(4) 0.1747(4) 0.0930(14) Uani 1 1 d . . . . .
H21 H 0.571116 0.795603 0.108315 0.112 Uiso 1 1 calc R U . . .
C8 C 0.4356(2) 0.7919(4) 0.8044(5) 0.0967(16) Uani 1 1 d . . . . .
H8 H 0.450053 0.752491 0.877127 0.116 Uiso 1 1 calc R U . . .
C7 C 0.3733(3) 0.8110(6) 0.7852(8) 0.126(2) Uani 1 1 d . . . . .
H7 H 0.343764 0.784188 0.844733 0.151 Uiso 1 1 calc R U . . .
C15 C 0.82852(19) 0.9408(5) 0.4879(5) 0.0985(14) Uani 1 1 d . . . . .
H15A H 0.853012 0.934390 0.563624 0.148 Uiso 1 1 calc R U . . .
H15B H 0.835144 1.023210 0.450833 0.148 Uiso 1 1 calc R U . . .
H15C H 0.841927 0.875613 0.430444 0.148 Uiso 1 1 calc R U . . .
C5 C 0.3924(2) 0.9117(5) 0.5830(7) 0.1144(19) Uani 1 1 d . . . . .
H5 H 0.377484 0.951290 0.510701 0.137 Uiso 1 1 calc R U . . .
C6 C 0.3516(3) 0.8729(6) 0.6725(10) 0.140(3) Uani 1 1 d . . . . .
H6 H 0.308074 0.886387 0.661279 0.168 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.666(4) . ?
N1 C2 1.442(4) . ?
N1 C1 1.365(4) . ?
N1 C3 1.380(5) . ?
C23 C24 1.372(5) . ?
C23 C16 1.525(4) . ?
C23 C28 1.383(5) . ?
N2 C1 1.370(4) . ?
N2 C4 1.399(5) . ?
N2 C8 1.386(5) . ?
C2 C13 1.378(5) . ?
C2 C9 1.388(5) . ?
C17 C16 1.517(5) . ?
C17 C18 1.381(5) . ?
C17 C22 1.369(5) . ?
C13 C12 1.393(5) . ?
C13 C16 1.528(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(5) . ?
C16 H16 0.9800 . ?
C4 C3 1.342(6) . ?
C4 C5 1.430(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.384(6) . ?
C11 C10 1.380(6) . ?
C11 C15 1.528(5) . ?
C3 H3 0.9300 . ?
C9 C10 1.382(5) . ?
C9 C14 1.517(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.347(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.373(6) . ?
C10 H10 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.383(7) . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.380(8) . ?
C20 C21 1.345(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.336(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.441(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.344(10) . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 123.1(3) . . ?
C1 N1 C3 111.1(3) . . ?
C3 N1 C2 125.7(3) . . ?
C24 C23 C16 122.9(3) . . ?
C24 C23 C28 118.2(3) . . ?
C28 C23 C16 118.9(3) . . ?
C1 N2 C4 110.6(3) . . ?
C1 N2 C8 126.3(4) . . ?
C8 N2 C4 123.1(4) . . ?
C13 C2 N1 119.4(3) . . ?
C13 C2 C9 122.5(3) . . ?
C9 C2 N1 118.1(3) . . ?
C18 C17 C16 119.1(3) . . ?
C22 C17 C16 123.5(3) . . ?
C22 C17 C18 117.3(3) . . ?
C2 C13 C12 117.6(3) . . ?
C2 C13 C16 120.2(3) . . ?
C12 C13 C16 122.2(3) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
N1 C1 S1 128.6(3) . . ?
N1 C1 N2 104.2(3) . . ?
N2 C1 S1 127.2(3) . . ?
C23 C16 C13 111.8(3) . . ?
C23 C16 H16 106.3 . . ?
C17 C16 C23 112.4(3) . . ?
C17 C16 C13 113.2(3) . . ?
C17 C16 H16 106.3 . . ?
C13 C16 H16 106.3 . . ?
N2 C4 C5 117.9(5) . . ?
C3 C4 N2 106.6(3) . . ?
C3 C4 C5 135.5(5) . . ?
C23 C28 H28 119.7 . . ?
C23 C28 C27 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
C12 C11 C15 120.7(4) . . ?
C10 C11 C12 118.3(3) . . ?
C10 C11 C15 121.0(4) . . ?
N1 C3 H3 126.2 . . ?
C4 C3 N1 107.6(4) . . ?
C4 C3 H3 126.2 . . ?
C2 C9 C14 121.1(4) . . ?
C10 C9 C2 117.6(4) . . ?
C10 C9 C14 121.3(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.1 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27 120.0 . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(4) . . ?
C17 C22 H22 119.2 . . ?
C17 C22 C21 121.7(4) . . ?
C21 C22 H22 119.2 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.4 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
N2 C8 H8 120.8 . . ?
C7 C8 N2 118.4(6) . . ?
C7 C8 H8 120.8 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.3(6) . . ?
C6 C5 H5 120.9 . . ?
C7 C6 H6 119.0 . . ?
C5 C6 C7 122.1(6) . . ?
C5 C6 H6 119.0 . . ?

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
N1 C2 C13 C12 -180.0(3) . . . . ?
N1 C2 C13 C16 -0.5(5) . . . . ?
N1 C2 C9 C10 -179.7(3) . . . . ?
N1 C2 C9 C14 2.3(6) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C23 C28 C27 C26 -0.4(6) . . . . ?
N2 C4 C3 N1 0.8(4) . . . . ?
N2 C4 C5 C6 -1.0(7) . . . . ?
N2 C8 C7 C6 -0.4(8) . . . . ?
C2 N1 C1 S1 -4.1(5) . . . . ?
C2 N1 C1 N2 176.5(3) . . . . ?
C2 N1 C3 C4 -176.5(3) . . . . ?
C2 C13 C12 C11 0.1(5) . . . . ?
C2 C13 C16 C23 -152.3(3) . . . . ?
C2 C13 C16 C17 79.5(4) . . . . ?
C2 C9 C10 C11 -0.7(6) . . . . ?
C17 C18 C19 C20 -1.0(8) . . . . ?
C17 C22 C21 C20 1.5(7) . . . . ?
C13 C2 C9 C10 1.4(6) . . . . ?
C13 C2 C9 C14 -176.6(4) . . . . ?
C13 C12 C11 C10 0.5(6) . . . . ?
C13 C12 C11 C15 178.6(4) . . . . ?
C24 C23 C16 C17 37.9(4) . . . . ?
C24 C23 C16 C13 -90.7(4) . . . . ?
C24 C23 C28 C27 2.2(5) . . . . ?
C24 C25 C26 C27 1.1(6) . . . . ?
C12 C13 C16 C23 27.1(5) . . . . ?
C12 C13 C16 C17 -101.1(4) . . . . ?
C12 C11 C10 C9 -0.2(6) . . . . ?
C1 N1 C2 C13 85.6(4) . . . . ?
C1 N1 C2 C9 -93.3(4) . . . . ?
C1 N1 C3 C4 -1.2(4) . . . . ?
C1 N2 C4 C3 -0.2(4) . . . . ?
C1 N2 C4 C5 -178.2(4) . . . . ?
C1 N2 C8 C7 178.9(4) . . . . ?
C16 C23 C24 C25 175.4(3) . . . . ?
C16 C23 C28 C27 -175.8(3) . . . . ?
C16 C17 C18 C19 -177.6(4) . . . . ?
C16 C17 C22 C21 177.3(4) . . . . ?
C16 C13 C12 C11 -179.3(3) . . . . ?
C4 N2 C1 S1 -179.9(3) . . . . ?
C4 N2 C1 N1 -0.5(4) . . . . ?
C4 N2 C8 C7 -0.9(6) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
C28 C23 C24 C25 -2.5(5) . . . . ?
C28 C23 C16 C17 -144.2(3) . . . . ?
C28 C23 C16 C13 87.2(4) . . . . ?
C28 C27 C26 C25 -1.4(6) . . . . ?
C3 N1 C2 C13 -99.6(4) . . . . ?
C3 N1 C2 C9 81.5(4) . . . . ?
C3 N1 C1 S1 -179.5(3) . . . . ?
C3 N1 C1 N2 1.0(4) . . . . ?
C3 C4 C5 C6 -178.3(5) . . . . ?
C9 C2 C13 C12 -1.1(5) . . . . ?
C9 C2 C13 C16 178.3(3) . . . . ?
C18 C17 C16 C23 77.7(4) . . . . ?
C18 C17 C16 C13 -154.4(3) . . . . ?
C18 C17 C22 C21 -3.2(6) . . . . ?
C22 C17 C16 C23 -102.8(4) . . . . ?
C22 C17 C16 C13 25.1(5) . . . . ?
C22 C17 C18 C19 2.9(7) . . . . ?
C14 C9 C10 C11 177.2(5) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C21 C20 C19 C18 -0.7(9) . . . . ?
C8 N2 C1 S1 0.3(5) . . . . ?
C8 N2 C1 N1 179.7(3) . . . . ?
C8 N2 C4 C3 179.6(4) . . . . ?
C8 N2 C4 C5 1.6(5) . . . . ?
C8 C7 C6 C5 0.9(9) . . . . ?
C15 C11 C10 C9 -178.3(4) . . . . ?
C5 C4 C3 N1 178.3(5) . . . . ?

_olex2_submission_original_sample_id GP-JS-O2
_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_3
_database_code_depnum_ccdc_archive 'CCDC 2443379'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2025-04-13 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-4-3
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C40 H32 N2 S'
_chemical_formula_sum            'C40 H32 N2 S'
_chemical_formula_weight         572.779
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
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   16.8230(16)
_cell_length_b                   20.529(3)
_cell_length_c                   9.2298(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3187.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.42
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1785 before and 0.0924 after correction.
The Ratio of minimum to maximum transmission is 0.5992.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1209.103
_exptl_crystal_size_max          0.0782
_exptl_crystal_size_mid          0.0382
_exptl_crystal_size_min          0.0156
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.9960
_diffrn_reflns_Laue_measured_fraction_max 0.9953
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26722
_diffrn_reflns_point_group_measured_fraction_full 0.9960
_diffrn_reflns_point_group_measured_fraction_max 0.9953
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.42
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_device_type  'Bruker APEX-IV Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                2335
_reflns_number_total             3608
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.2691
_refine_diff_density_min         -0.2852
_refine_diff_density_rms         0.0647
_refine_ls_d_res_high            0.7791
_refine_ls_d_res_low             8.4181
_refine_ls_goodness_of_fit_ref   1.0636
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.0636
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+0.9409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1582
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H20a(0.5) H20b(0.5) H20c(0.5) H20a(0.5) H20b(0.5) H20c(0.5)
 H20a(0.5) H20b(0.5) H20c(0.5)
3.a Ternary CH refined with riding coordinates:
 C21(H21)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C33(H33), C32(H32),
 C31(H31), C30(H30), C29(H29), C39(H39), C38(H38), C37(H37), C36(H36), C19(H19),
  C34(H34)
3.c Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
S1 S 0.25185(13) 0.75 0.1880(3) 0.1189(11) Uani 1.000000 2 S T P .
N1 N 0.36470(11) 0.75 0.3969(2) 0.0384(5) Uani 1.000000 2 S T P .
N2 N 0.41256(14) 0.75 0.1801(3) 0.0540(6) Uani 1.000000 2 S T P .
C18 C 0.20296(16) 0.75 0.7445(3) 0.0432(6) Uani 1.000000 2 S T P .
C16 C 0.28248(11) 0.69054(9) 0.5697(2) 0.0414(5) Uani 1.000000 1 . . . .
C19 C 0.22992(11) 0.69222(10) 0.6855(2) 0.0453(5) Uani 1.000000 1 . . . .
C34 C 0.44614(15) 0.75 0.4095(3) 0.0463(7) Uani 1.000000 2 S T P .
C15 C 0.30914(14) 0.75 0.5153(3) 0.0389(6) Uani 1.000000 2 S T P .
C21 C 0.31100(12) 0.62695(9) 0.5007(2) 0.0481(5) Uani 1.000000 1 . . . .
C35 C 0.47720(16) 0.75 0.2757(4) 0.0509(7) Uani 1.000000 2 S T P .
C20 C 0.14317(17) 0.75 0.8654(3) 0.0558(8) Uani 1.000000 2 S T P .
C00C C 0.34268(16) 0.75 0.2553(3) 0.0539(8) Uani 1.000000 2 S T P .
C22 C 0.25100(12) 0.57157(10) 0.5175(2) 0.0516(5) Uani 1.000000 1 . . . .
C28 C 0.39513(12) 0.61032(9) 0.5461(3) 0.0533(5) Uani 1.000000 1 . . . .
C27 C 0.17850(14) 0.57624(12) 0.4473(3) 0.0678(7) Uani 1.000000 1 . . . .
C29 C 0.41995(14) 0.61500(12) 0.6875(3) 0.0720(7) Uani 1.000000 1 . . . .
C23 C 0.26610(16) 0.51617(12) 0.5961(3) 0.0724(7) Uani 1.000000 1 . . . .
C33 C 0.44985(15) 0.59120(11) 0.4431(3) 0.0745(8) Uani 1.000000 1 . . . .
C30 C 0.49841(18) 0.60009(14) 0.7246(4) 0.0932(10) Uani 1.000000 1 . . . .
C26 C 0.12308(16) 0.52664(15) 0.4549(3) 0.0821(8) Uani 1.000000 1 . . . .
C31 C 0.55124(18) 0.58162(13) 0.6201(5) 0.1042(12) Uani 1.000000 1 . . . .
C39 C 0.4228(3) 0.75 0.0316(4) 0.0882(12) Uani 1.000000 2 S T P .
C36 C 0.5547(2) 0.75 0.2174(5) 0.0861(12) Uani 1.000000 2 S T P .
C25 C 0.13923(18) 0.47174(16) 0.5326(3) 0.0905(9) Uani 1.000000 1 . . . .
C24 C 0.21039(19) 0.46632(15) 0.6033(4) 0.0932(9) Uani 1.000000 1 . . . .
C32 C 0.52694(18) 0.57755(14) 0.4797(5) 0.1012(11) Uani 1.000000 1 . . . .
C37 C 0.5643(3) 0.75 0.0740(6) 0.1042(16) Uani 1.000000 2 S T P .
C38 C 0.4977(3) 0.75 -0.0201(5) 0.1096(17) Uani 1.000000 2 S T P .
H20a H 0.0937(4) 0.7326(10) 0.8309(7) 0.0837(12) Uiso 0.500000 1 GR . P -1
H20b H 0.1625(6) 0.7236(9) 0.9438(10) 0.0837(12) Uiso 0.500000 1 GR . P -1
H20c H 0.1351(10) 0.79378(13) 0.8989(16) 0.0837(12) Uiso 0.500000 1 GR . P -1
H23 H 0.31415(16) 0.51196(12) 0.6450(3) 0.0869(9) Uiso 1.000000 1 R . . .
H24 H 0.22156(19) 0.42899(15) 0.6566(4) 0.1119(11) Uiso 1.000000 1 R . . .
H25 H 0.10215(18) 0.43822(16) 0.5375(3) 0.1086(11) Uiso 1.000000 1 R . . .
H26 H 0.07472(16) 0.53073(15) 0.4070(3) 0.0985(10) Uiso 1.000000 1 R . . .
H27 H 0.16687(14) 0.61347(12) 0.3939(3) 0.0814(8) Uiso 1.000000 1 R . . .
H33 H 0.43403(15) 0.58750(11) 0.3469(3) 0.0894(9) Uiso 1.000000 1 R . . .
H32 H 0.56295(18) 0.56542(14) 0.4082(5) 0.1214(13) Uiso 1.000000 1 R . . .
H31 H 0.60352(18) 0.57188(13) 0.6446(5) 0.1251(15) Uiso 1.000000 1 R . . .
H30 H 0.51467(18) 0.60275(14) 0.8207(4) 0.1118(12) Uiso 1.000000 1 R . . .
H29 H 0.38438(14) 0.62815(12) 0.7589(3) 0.0865(9) Uiso 1.000000 1 R . . .
H39 H 0.3794(3) 0.75 -0.0307(4) 0.1059(15) Uiso 1.000000 2 RS T P .
H38 H 0.5059(3) 0.75 -0.1198(5) 0.132(2) Uiso 1.000000 2 RS T P .
H37 H 0.6153(3) 0.75 0.0353(6) 0.1250(19) Uiso 1.000000 2 RS T P .
H36 H 0.5987(2) 0.75 0.2784(5) 0.1033(15) Uiso 1.000000 2 RS T P .
H19 H 0.21221(11) 0.65309(10) 0.7247(2) 0.0543(6) Uiso 1.000000 1 R . . .
H34 H 0.47470(15) 0.75 0.4958(3) 0.0556(8) Uiso 1.000000 2 RS T P .
H21 H 0.31382(12) 0.63570(9) 0.3965(2) 0.0578(6) Uiso 1.000000 1 R . . .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
S1 -0.00000019(14) -0.0 0.00000036(14) 0.00000007(11) -0.0 -0.0000002(3) -0.0
0.0000003(2) -0.0 0.0000016(10)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
S1 0.000000044(9) -0.0 -0.000000012(8) 0.000000006(4) -0.0 0.000000039(11) -0.0
0.000000004(6) -0.0 -0.00000004(3) -0.000000305(12) -0.0 -0.000000007(16) -0.0
0.00000062(12)


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 C00C 1.650(3) . ?
N1 C34 1.375(3) . ?
N1 C15 1.438(3) . ?
N1 C00C 1.358(4) . ?
N2 C35 1.400(4) . ?
N2 C00C 1.365(3) . ?
N2 C39 1.382(4) . ?
C18 C19 1.382(2) 7_575 ?
C18 C19 1.382(2) . ?
C18 C20 1.503(4) . ?
C16 C19 1.387(3) . ?
C16 C15 1.394(2) 7_575 ?
C16 C21 1.530(3) . ?
C19 H19 0.9300 . ?
C34 C35 1.341(4) . ?
C34 H34 0.9300 . ?
C21 C22 1.528(3) . ?
C21 C28 1.515(3) . ?
C21 H21 0.9800 . ?
C35 C36 1.410(4) . ?
C20 H20a 0.9600 7_575 ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20b 0.9600 7_575 ?
C20 H20c 0.9600 . ?
C20 H20c 0.9600 7_575 ?
C22 C27 1.384(3) . ?
C22 C23 1.373(3) . ?
C28 C29 1.373(3) . ?
C28 C33 1.380(3) . ?
C27 C26 1.382(3) . ?
C27 H27 0.9300 . ?
C29 C30 1.397(3) . ?
C29 H29 0.9300 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9300 . ?
C33 C32 1.369(4) . ?
C33 H33 0.9300 . ?
C30 C31 1.365(5) . ?
C30 H30 0.9300 . ?
C26 C25 1.363(4) . ?
C26 H26 0.9300 . ?
C31 C32 1.361(5) . ?
C31 H31 0.9300 . ?
C39 C38 1.347(6) . ?
C39 H39 0.9300 . ?
C36 C37 1.333(6) . ?
C36 H36 0.9300 . ?
C25 C24 1.368(4) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C32 H32 0.9300 . ?
C37 C38 1.418(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N1 C34 125.7(2) . . ?
C00C N1 C34 110.7(2) . . ?
C00C N1 C15 123.6(2) . . ?
C00C N2 C35 110.4(2) . . ?
C39 N2 C35 121.9(3) . . ?
C39 N2 C00C 127.7(3) . . ?
C19 C18 C19 118.3(2) . 7_575 ?
C20 C18 C19 120.84(12) . 7_575 ?
C20 C18 C19 120.84(12) . . ?
C15 C16 C19 117.45(18) 7_575 . ?
C21 C16 C19 122.81(17) . . ?
C21 C16 C15 119.75(17) . 7_575 ?
C16 C19 C18 122.28(19) . 7_575 ?
H19 C19 C18 118.86(12) . 7_575 ?
H19 C19 C16 118.86(11) . . ?
C35 C34 N1 108.1(3) . . ?
H34 C34 N1 125.97(16) . . ?
H34 C34 C35 125.97(17) . . ?
C16 C15 N1 118.88(12) 7_575 . ?
C16 C15 N1 118.88(12) . . ?
C16 C15 C16 122.2(2) . 7_575 ?
C22 C21 C16 112.67(16) . . ?
C28 C21 C16 111.72(16) . . ?
C28 C21 C22 114.92(16) . . ?
H21 C21 C16 105.53(10) . . ?
H21 C21 C22 105.53(11) . . ?
H21 C21 C28 105.53(12) . . ?
C34 C35 N2 106.1(2) . . ?
C36 C35 N2 118.5(3) . . ?
C36 C35 C34 135.4(3) . . ?
H20a C20 C18 109.5 7_575 . ?
H20a C20 C18 109.5 . . ?
H20a C20 H20a 44(3) . 7_575 ?
H20b C20 C18 109.5 . . ?
H20b C20 C18 109.5 7_575 . ?
H20b C20 H20a 138.9 7_575 . ?
H20b C20 H20a 138.9 . 7_575 ?
H20b C20 H20a 109.5 . . ?
H20b C20 H20a 109.5 7_575 7_575 ?
H20b C20 H20b 69(2) . 7_575 ?
H20c C20 C18 109.5 . . ?
H20c C20 C18 109.5 7_575 . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20a 68.7 7_575 . ?
H20c C20 H20a 68.7 . 7_575 ?
H20c C20 H20a 109.5 7_575 7_575 ?
H20c C20 H20b 43.7 . 7_575 ?
H20c C20 H20b 109.5 7_575 7_575 ?
H20c C20 H20b 109.5 . . ?
H20c C20 H20b 43.7 7_575 . ?
H20c C20 H20c 138.9(11) 7_575 . ?
N1 C00C S1 128.0(2) . . ?
N2 C00C S1 127.3(2) . . ?
N2 C00C N1 104.7(2) . . ?
C27 C22 C21 118.9(2) . . ?
C23 C22 C21 123.2(2) . . ?
C23 C22 C27 117.9(2) . . ?
C29 C28 C21 122.1(2) . . ?
C33 C28 C21 119.8(2) . . ?
C33 C28 C29 118.1(2) . . ?
C26 C27 C22 121.3(2) . . ?
H27 C27 C22 119.36(14) . . ?
H27 C27 C26 119.36(17) . . ?
C30 C29 C28 120.3(3) . . ?
H29 C29 C28 119.85(14) . . ?
H29 C29 C30 119.9(2) . . ?
C24 C23 C22 120.7(3) . . ?
H23 C23 C22 119.64(14) . . ?
H23 C23 C24 119.64(18) . . ?
C32 C33 C28 121.3(3) . . ?
H33 C33 C28 119.33(16) . . ?
H33 C33 C32 119.3(2) . . ?
C31 C30 C29 120.2(3) . . ?
H30 C30 C29 119.9(2) . . ?
H30 C30 C31 119.9(2) . . ?
C25 C26 C27 120.1(3) . . ?
H26 C26 C27 119.95(17) . . ?
H26 C26 C25 119.95(16) . . ?
C32 C31 C30 119.6(3) . . ?
H31 C31 C30 120.2(2) . . ?
H31 C31 C32 120.2(2) . . ?
C38 C39 N2 117.9(4) . . ?
H39 C39 N2 121.0(2) . . ?
H39 C39 C38 121.0(3) . . ?
C37 C36 C35 119.4(4) . . ?
H36 C36 C35 120.3(2) . . ?
H36 C36 C37 120.3(3) . . ?
C24 C25 C26 119.5(3) . . ?
H25 C25 C26 120.25(16) . . ?
H25 C25 C24 120.25(17) . . ?
C25 C24 C23 120.5(3) . . ?
H24 C24 C23 119.74(18) . . ?
H24 C24 C25 119.74(17) . . ?
C31 C32 C33 120.4(3) . . ?
H32 C32 C33 119.8(2) . . ?
H32 C32 C31 119.8(2) . . ?
C38 C37 C36 120.9(4) . . ?
H37 C37 C36 119.6(3) . . ?
H37 C37 C38 119.6(2) . . ?
C37 C38 C39 121.4(4) . . ?
H38 C38 C39 119.3(3) . . ?
H38 C38 C37 119.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C00C N1 C34 180.0 . . . . ?
S1 C00C N1 C15 0.0 . . . . ?
S1 C00C N2 C35 180.0 . . . . ?
S1 C00C N2 C39 0.0 . . . . ?
N1 C34 C35 N2 0.0 . . . . ?
N1 C34 C35 C36 180.0 . . . . ?
N1 C15 C16 C19 -179.0(2) . . 7_575 7_575 ?
N1 C15 C16 C19 179.0(2) . . . . ?
N1 C15 C16 C21 1.5(3) . . 7_575 7_575 ?
N1 C15 C16 C21 -1.5(3) . . . . ?
N1 C00C N2 C35 0.0 . . . . ?
N1 C00C N2 C39 180.0 . . . . ?
N2 C35 C36 C37 0.0 . . . . ?
N2 C39 C38 C37 0.0 . . . . ?
C18 C19 C16 C15 -1.3(3) . 7_575 7_575 . ?
C18 C19 C16 C15 1.3(3) . . . 7_575 ?
C18 C19 C16 C21 -178.3(2) 7_575 . . . ?
C18 C19 C16 C21 -178.3(2) . . . . ?
C16 C15 C16 C19 -2.4(3) 7_575 . . . ?
C16 C15 C16 C21 177.1(2) 7_575 . . . ?
C16 C21 C22 C27 66.2(2) . . . . ?
C16 C21 C22 C23 -115.6(2) . . . . ?
C16 C21 C28 C29 45.0(2) . . . . ?
C16 C21 C28 C33 -133.49(18) . . . . ?
C34 C35 C36 C37 180.0 . . . . ?
C21 C22 C27 C26 177.9(2) . . . . ?
C21 C22 C23 C24 -177.6(3) . . . . ?
C21 C28 C29 C30 -179.1(2) . . . . ?
C21 C28 C33 C32 178.2(2) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C22 C27 C26 C25 -0.0(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C28 C33 C32 C31 1.0(3) . . . . ?
C27 C26 C25 C24 0.3(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C33 C32 C31 C30 -0.7(3) . . . . ?
C39 C38 C37 C36 0.0 . . . . ?


_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_olex2_submission_special_instructions 'No special instructions were received'
