# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_exp_873_ntacn
_database_code_depnum_ccdc_archive 'CCDC 2356941'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2026-02-28 downloaded from the CCDC.
;
_audit_creation_date             2024-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H14 N2 S2'
_chemical_formula_sum            'C26 H14 N2 S2'
_chemical_formula_weight         418.51
_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 0.0181 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'
S S 0.3331 0.5567 '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                   11.96940(10)
_cell_length_b                   10.13470(10)
_cell_length_c                   16.2523(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.4700(10)
_cell_angle_gamma                90
_cell_volume                     1958.95(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8440
_cell_measurement_temperature    300
_cell_measurement_theta_max      78.9000
_cell_measurement_theta_min      4.8270
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12171
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.726
_diffrn_reflns_theta_min         4.361
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  54.00   0.50    1.10    --    0.00  37.00-180.00  134
  2  ω     49.00  89.00   0.50    1.10    --    0.00  77.00 -60.00   80
  3  ω    -30.00  61.00   0.50    1.10    --    0.00  77.00 -30.00  182
  4  ω    -76.00 -50.00   0.50    1.10    --    0.00 -37.00  30.00   52
  5  ω     92.00 195.00   0.50    4.40    --  107.20  30.00  30.00  206
  6  ω     67.00 140.00   0.50    4.40    --  107.20 -82.00 -90.00  146
  7  ω     80.00 107.00   0.50    4.40    --  107.20 -82.00-150.00   54
  8  ω    167.00 193.00   0.50    4.40    --  107.20  30.00   0.00   52
  9  ω     88.00 167.00   0.50    4.40    --  107.20  30.00 -60.00  158
 10  ω     55.00 132.00   0.50    4.40    --  107.20 -82.00 150.00  154
 11  ω     95.00 161.00   0.50    4.40    --  107.20  30.00   0.00  132
 12  ω     69.00 126.00   0.50    4.40    --  107.20 -61.00-120.00  114
 13  ω     22.00  73.00   0.50    4.40    --  107.20 -82.00-150.00  102
 14  ω     18.00 114.00   0.50    4.40    --  107.20 -61.00  60.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3946
_reflns_number_total             4135
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00062(16)
_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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.052
_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)+(0.0422P)²+1.2522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U)
;
_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 0.77095(3) 0.40459(3) 0.26317(2) 0.01833(11) Uani 1 1 d . . . . .
S02 S 0.85739(3) 0.66072(3) 0.37574(2) 0.01914(11) Uani 1 1 d . . . . .
N1 N 0.94369(12) -0.00424(14) 0.38679(8) 0.0261(3) Uani 1 1 d . . . . .
N N 0.73976(13) -0.21035(14) 0.54475(9) 0.0307(3) Uani 1 1 d . . . . .
C005 C 0.80825(11) 0.39352(14) 0.37113(9) 0.0163(3) Uani 1 1 d . . . . .
C006 C 0.84461(12) 0.50339(14) 0.41909(9) 0.0174(3) Uani 1 1 d . . . . .
C007 C 0.87314(12) 0.51459(14) 0.23278(9) 0.0172(3) Uani 1 1 d . . . . .
C008 C 0.80990(12) 0.01815(15) 0.50095(9) 0.0180(3) Uani 1 1 d . . . . .
C009 C 0.73632(12) 0.13639(14) 0.61530(9) 0.0175(3) Uani 1 1 d . . . . .
C00A C 0.78381(12) 0.13483(14) 0.53503(9) 0.0171(3) Uani 1 1 d . . . . .
C00B C 0.79156(11) 0.27326(14) 0.40894(9) 0.0167(3) Uani 1 1 d . . . . .
H00B H 0.769258 0.200157 0.376596 0.020 Uiso 1 1 calc R U . . .
C00C C 0.64296(12) 0.21932(15) 0.62956(9) 0.0192(3) Uani 1 1 d . . . . .
C00D C 0.80803(11) 0.26109(14) 0.49536(9) 0.0168(3) Uani 1 1 d . . . . .
C00E C 0.90878(12) 0.62491(15) 0.28021(9) 0.0183(3) Uani 1 1 d . . . . .
C00F C 0.78854(13) 0.06072(15) 0.67917(9) 0.0208(3) Uani 1 1 d . . . . .
H00F H 0.847995 0.006198 0.669084 0.025 Uiso 1 1 calc R U . . .
C00G C 0.61101(13) 0.22468(16) 0.71140(10) 0.0227(3) Uani 1 1 d . . . . .
C00H C 0.84418(12) 0.37146(15) 0.54318(9) 0.0186(3) Uani 1 1 d . . . . .
H00H H 0.854506 0.364968 0.600616 0.022 Uiso 1 1 calc R U . . .
C00I C 0.91430(13) 0.49279(15) 0.15695(9) 0.0204(3) Uani 1 1 d . . . . .
H00I H 0.893079 0.417567 0.126322 0.025 Uiso 1 1 calc R U . . .
C00J C 0.86458(12) 0.48997(14) 0.50532(9) 0.0185(3) Uani 1 1 d . . . . .
H00J H 0.891809 0.561452 0.537416 0.022 Uiso 1 1 calc R U . . .
C00K C 0.98350(13) 0.71419(15) 0.25056(10) 0.0222(3) Uani 1 1 d . . . . .
H00K H 1.008166 0.787126 0.282271 0.027 Uiso 1 1 calc R U . . .
C00L C 0.88303(13) 0.00818(15) 0.43630(9) 0.0213(3) Uani 1 1 d . . . . .
C00M C 0.57792(13) 0.29106(16) 0.56601(10) 0.0234(3) Uani 1 1 d . . . . .
H00M H 0.595446 0.285996 0.511790 0.028 Uiso 1 1 calc R U . . .
C00N C 0.98690(13) 0.58337(16) 0.12726(9) 0.0232(3) Uani 1 1 d . . . . .
H00N H 1.012801 0.569857 0.076077 0.028 Uiso 1 1 calc R U . . .
C00O C 1.02100(13) 0.69419(17) 0.17377(10) 0.0255(3) Uani 1 1 d . . . . .
H00O H 1.069075 0.755121 0.153401 0.031 Uiso 1 1 calc R U . . .
C00P C 0.77208(13) -0.10784(15) 0.52842(9) 0.0226(3) Uani 1 1 d . . . . .
C00Q C 0.66817(14) 0.14599(17) 0.77463(10) 0.0274(4) Uani 1 1 d . . . . .
H00Q H 0.646879 0.150067 0.827867 0.033 Uiso 1 1 calc R U . . .
C00R C 0.75397(15) 0.06415(17) 0.75906(10) 0.0264(3) Uani 1 1 d . . . . .
H00R H 0.789249 0.011138 0.800916 0.032 Uiso 1 1 calc R U . . .
C00S C 0.52035(14) 0.30734(18) 0.72752(12) 0.0312(4) Uani 1 1 d . . . . .
H00S H 0.500555 0.313161 0.781117 0.037 Uiso 1 1 calc R U . . .
C00T C 0.48922(14) 0.36796(18) 0.58420(13) 0.0321(4) Uani 1 1 d . . . . .
H00T H 0.446758 0.413758 0.542029 0.038 Uiso 1 1 calc R U . . .
C00U C 0.46207(15) 0.37799(18) 0.66615(13) 0.0356(4) Uani 1 1 d . . . . .
H00U H 0.404008 0.433242 0.678138 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
S01 C005 1.7647(14) . ?
S01 C007 1.7661(15) . ?
S02 C006 1.7568(15) . ?
S02 C00E 1.7708(15) . ?
N1 C00L 1.150(2) . ?
N C00P 1.150(2) . ?
C005 C006 1.400(2) . ?
C005 C00B 1.389(2) . ?
C006 C00J 1.401(2) . ?
C007 C00E 1.397(2) . ?
C007 C00I 1.395(2) . ?
C008 C00A 1.357(2) . ?
C008 C00L 1.445(2) . ?
C008 C00P 1.442(2) . ?
C009 C00A 1.4808(19) . ?
C009 C00C 1.438(2) . ?
C009 C00F 1.382(2) . ?
C00A C00D 1.476(2) . ?
C00B H00B 0.9300 . ?
C00B C00D 1.402(2) . ?
C00C C00G 1.426(2) . ?
C00C C00M 1.421(2) . ?
C00D C00H 1.402(2) . ?
C00E C00K 1.396(2) . ?
C00F H00F 0.9300 . ?
C00F C00R 1.407(2) . ?
C00G C00Q 1.415(2) . ?
C00G C00S 1.419(2) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.384(2) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.388(2) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00O 1.388(2) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.376(2) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.389(2) . ?
C00O H00O 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.366(3) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00U 1.356(3) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.410(3) . ?
C00U H00U 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
C005 S01 C007 102.28(7) . . ?
C006 S02 C00E 102.72(7) . . ?
C006 C005 S01 122.06(11) . . ?
C00B C005 S01 117.56(11) . . ?
C00B C005 C006 120.17(13) . . ?
C005 C006 S02 122.29(11) . . ?
C005 C006 C00J 119.13(13) . . ?
C00J C006 S02 118.45(11) . . ?
C00E C007 S01 121.92(11) . . ?
C00I C007 S01 118.14(11) . . ?
C00I C007 C00E 119.86(13) . . ?
C00A C008 C00L 122.95(13) . . ?
C00A C008 C00P 123.39(13) . . ?
C00P C008 C00L 113.59(13) . . ?
C00C C009 C00A 122.06(13) . . ?
C00F C009 C00A 118.02(13) . . ?
C00F C009 C00C 119.82(13) . . ?
C008 C00A C009 119.86(13) . . ?
C008 C00A C00D 120.76(13) . . ?
C00D C00A C009 119.29(13) . . ?
C005 C00B H00B 119.7 . . ?
C005 C00B C00D 120.63(13) . . ?
C00D C00B H00B 119.7 . . ?
C00G C00C C009 117.88(14) . . ?
C00M C00C C009 123.63(14) . . ?
C00M C00C C00G 118.42(14) . . ?
C00B C00D C00A 120.11(13) . . ?
C00B C00D C00H 119.01(13) . . ?
C00H C00D C00A 120.85(13) . . ?
C007 C00E S02 122.22(11) . . ?
C00K C00E S02 117.99(12) . . ?
C00K C00E C007 119.73(13) . . ?
C009 C00F H00F 119.2 . . ?
C009 C00F C00R 121.62(15) . . ?
C00R C00F H00F 119.2 . . ?
C00Q C00G C00C 119.84(14) . . ?
C00Q C00G C00S 121.07(15) . . ?
C00S C00G C00C 119.07(16) . . ?
C00D C00H H00H 119.8 . . ?
C00J C00H C00D 120.31(13) . . ?
C00J C00H H00H 119.8 . . ?
C007 C00I H00I 120.0 . . ?
C00N C00I C007 119.97(14) . . ?
C00N C00I H00I 120.0 . . ?
C006 C00J H00J 119.7 . . ?
C00H C00J C006 120.68(13) . . ?
C00H C00J H00J 119.7 . . ?
C00E C00K H00K 120.0 . . ?
C00O C00K C00E 120.04(15) . . ?
C00O C00K H00K 120.0 . . ?
N1 C00L C008 176.96(17) . . ?
C00C C00M H00M 119.8 . . ?
C00T C00M C00C 120.43(16) . . ?
C00T C00M H00M 119.8 . . ?
C00I C00N H00N 119.9 . . ?
C00I C00N C00O 120.19(14) . . ?
C00O C00N H00N 119.9 . . ?
C00K C00O C00N 120.16(15) . . ?
C00K C00O H00O 119.9 . . ?
C00N C00O H00O 119.9 . . ?
N C00P C008 175.32(17) . . ?
C00G C00Q H00Q 119.3 . . ?
C00R C00Q C00G 121.33(14) . . ?
C00R C00Q H00Q 119.3 . . ?
C00F C00R H00R 120.3 . . ?
C00Q C00R C00F 119.44(15) . . ?
C00Q C00R H00R 120.3 . . ?
C00G C00S H00S 119.4 . . ?
C00U C00S C00G 121.14(16) . . ?
C00U C00S H00S 119.4 . . ?
C00M C00T H00T 119.7 . . ?
C00M C00T C00U 120.63(17) . . ?
C00U C00T H00T 119.7 . . ?
C00S C00U C00T 120.18(16) . . ?
C00S C00U H00U 119.9 . . ?
C00T C00U H00U 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
S01 C005 C006 S02 -0.63(18) . . . . ?
S01 C005 C006 C00J 175.09(11) . . . . ?
S01 C005 C00B C00D -173.24(11) . . . . ?
S01 C007 C00E S02 1.78(18) . . . . ?
S01 C007 C00E C00K -175.25(11) . . . . ?
S01 C007 C00I C00N 174.16(11) . . . . ?
S02 C006 C00J C00H 173.14(11) . . . . ?
S02 C00E C00K C00O -176.32(12) . . . . ?
C005 S01 C007 C00E -39.77(13) . . . . ?
C005 S01 C007 C00I 143.53(11) . . . . ?
C005 C006 C00J C00H -2.7(2) . . . . ?
C005 C00B C00D C00A 176.51(13) . . . . ?
C005 C00B C00D C00H -1.5(2) . . . . ?
C006 S02 C00E C007 37.20(14) . . . . ?
C006 S02 C00E C00K -145.71(12) . . . . ?
C006 C005 C00B C00D 1.6(2) . . . . ?
C007 S01 C005 C006 39.30(13) . . . . ?
C007 S01 C005 C00B -145.93(11) . . . . ?
C007 C00E C00K C00O 0.8(2) . . . . ?
C007 C00I C00N C00O 1.6(2) . . . . ?
C008 C00A C00D C00B 39.2(2) . . . . ?
C008 C00A C00D C00H -142.86(15) . . . . ?
C009 C00A C00D C00B -144.21(13) . . . . ?
C009 C00A C00D C00H 33.7(2) . . . . ?
C009 C00C C00G C00Q -2.3(2) . . . . ?
C009 C00C C00G C00S 178.99(13) . . . . ?
C009 C00C C00M C00T 179.61(15) . . . . ?
C009 C00F C00R C00Q -1.3(2) . . . . ?
C00A C009 C00C C00G -173.33(13) . . . . ?
C00A C009 C00C C00M 9.7(2) . . . . ?
C00A C009 C00F C00R 175.23(14) . . . . ?
C00A C00D C00H C00J -178.77(13) . . . . ?
C00B C005 C006 S02 -175.26(11) . . . . ?
C00B C005 C006 C00J 0.5(2) . . . . ?
C00B C00D C00H C00J -0.8(2) . . . . ?
C00C C009 C00A C008 -136.11(15) . . . . ?
C00C C009 C00A C00D 47.27(19) . . . . ?
C00C C009 C00F C00R -1.1(2) . . . . ?
C00C C00G C00Q C00R 0.0(2) . . . . ?
C00C C00G C00S C00U 1.8(2) . . . . ?
C00C C00M C00T C00U 0.7(3) . . . . ?
C00D C00H C00J C006 2.9(2) . . . . ?
C00E S02 C006 C005 -37.78(13) . . . . ?
C00E S02 C006 C00J 146.48(12) . . . . ?
C00E C007 C00I C00N -2.6(2) . . . . ?
C00E C00K C00O C00N -1.9(2) . . . . ?
C00F C009 C00A C008 47.60(19) . . . . ?
C00F C009 C00A C00D -129.02(15) . . . . ?
C00F C009 C00C C00G 2.9(2) . . . . ?
C00F C009 C00C C00M -174.10(14) . . . . ?
C00G C00C C00M C00T 2.6(2) . . . . ?
C00G C00Q C00R C00F 1.9(2) . . . . ?
C00G C00S C00U C00T 1.5(3) . . . . ?
C00I C007 C00E S02 178.43(11) . . . . ?
C00I C007 C00E C00K 1.4(2) . . . . ?
C00I C00N C00O C00K 0.6(2) . . . . ?
C00L C008 C00A C009 -162.70(14) . . . . ?
C00L C008 C00A C00D 13.9(2) . . . . ?
C00M C00C C00G C00Q 174.83(14) . . . . ?
C00M C00C C00G C00S -3.9(2) . . . . ?
C00M C00T C00U C00S -2.8(3) . . . . ?
C00P C008 C00A C009 14.1(2) . . . . ?
C00P C008 C00A C00D -169.32(14) . . . . ?
C00Q C00G C00S C00U -176.83(16) . . . . ?
C00S C00G C00Q C00R 178.62(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_exp_1385_ponapcn
_database_code_depnum_ccdc_archive 'CCDC 2356952'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2026-02-28 downloaded from the CCDC.
;
_audit_creation_date             2024-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H14 N2 O S'
_chemical_formula_sum            'C26 H14 N2 O S'
_chemical_formula_weight         402.45
_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 0.0181 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'

_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                   11.6522(2)
_cell_length_b                   10.1365(2)
_cell_length_c                   16.2509(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.031(2)
_cell_angle_gamma                90
_cell_volume                     1900.61(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6987
_cell_measurement_temperature    298
_cell_measurement_theta_max      79.1320
_cell_measurement_theta_min      4.4110
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11336
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.793
_diffrn_reflns_theta_min         4.392
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  10.00   0.50    1.04    --    0.00  37.00-180.00   54
  2  ω    -19.00  86.00   0.50    1.04    --    0.00  37.00-120.00  210
  3  ω    -20.00   6.00   0.50    1.04    --    0.00  19.00-120.00   52
  4  ω      7.00  41.00   0.50    1.04    --    0.00  37.00  30.00   68
  5  ω    -63.00   3.00   0.50    1.04    --    0.00 -37.00   0.00  132
  6  ω    154.00 196.00   0.50    4.17    --  107.20  30.00  90.00   84
  7  ω    131.00 193.00   0.50    4.17    --  107.20  45.00   0.00  124
  8  ω     18.00 128.00   0.50    4.17    --  107.20 -45.00 -90.00  220
  9  ω    152.00 178.00   0.50    4.17    --  107.20  30.00  60.00   52
 10  ω    112.00 146.00   0.50    4.17    --  107.20  30.00  60.00   68
 11  ω     99.00 125.00   0.50    4.17    --  107.20  82.00 150.00   52
 12  ω    163.00 189.00   0.50    4.17    --  107.20  82.00 150.00   52
 13  ω     87.00 113.00   0.50    4.17    --  107.20  45.00   0.00   52
 14  ω     18.00 140.00   0.50    4.17    --  107.20 -82.00 150.00  244
 15  ω     92.00 196.00   0.50    4.17    --  107.20  30.00  30.00  208
 16  ω     92.00 126.00   0.50    4.17    --  107.20  82.00 -60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3761
_reflns_number_total             4029
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00075(19)
_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   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.079
_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)+(0.0541P)²+2.0329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U)
;
_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
S001 S 0.86108(5) 0.68246(5) 0.37989(3) 0.02830(16) Uani 1 1 d . . . . .
O002 O 0.79354(12) 0.42548(14) 0.28624(9) 0.0260(3) Uani 1 1 d . . . . .
N003 N 0.93571(17) 0.00702(19) 0.38289(12) 0.0327(4) Uani 1 1 d . . . . .
N004 N 0.73183(19) -0.19028(19) 0.54172(12) 0.0346(4) Uani 1 1 d . . . . .
C005 C 0.80425(16) 0.28064(19) 0.49358(12) 0.0197(4) Uani 1 1 d . . . . .
C006 C 0.77972(16) 0.15399(19) 0.53204(12) 0.0201(4) Uani 1 1 d . . . . .
C007 C 0.80443(17) 0.03630(19) 0.49736(12) 0.0210(4) Uani 1 1 d . . . . .
C008 C 0.63917(16) 0.2344(2) 0.62879(12) 0.0214(4) Uani 1 1 d . . . . .
C009 C 0.81302(16) 0.4165(2) 0.37224(12) 0.0211(4) Uani 1 1 d . . . . .
C00A C 0.73461(17) 0.1534(2) 0.61281(12) 0.0205(4) Uani 1 1 d . . . . .
C00B C 0.86460(16) 0.5112(2) 0.24835(12) 0.0223(4) Uani 1 1 d . . . . .
C00C C 0.61170(17) 0.2386(2) 0.71131(12) 0.0225(4) Uani 1 1 d . . . . .
C00D C 0.79234(16) 0.2955(2) 0.40686(12) 0.0207(4) Uani 1 1 d . . . . .
H00D H 0.770453 0.223775 0.372556 0.025 Uiso 1 1 calc R U . . .
C00E C 0.84470(17) 0.5261(2) 0.42252(13) 0.0232(4) Uani 1 1 d . . . . .
C00F C 0.79210(17) 0.0775(2) 0.67612(12) 0.0229(4) Uani 1 1 d . . . . .
H00F H 0.852149 0.022967 0.664794 0.027 Uiso 1 1 calc R U . . .
C00G C 0.87570(18) 0.0245(2) 0.43244(13) 0.0238(4) Uani 1 1 d . . . . .
C00H C 0.90168(17) 0.6310(2) 0.28427(12) 0.0236(4) Uani 1 1 d . . . . .
C00I C 0.83805(17) 0.3904(2) 0.54392(12) 0.0239(4) Uani 1 1 d . . . . .
H00I H 0.846157 0.382322 0.601445 0.029 Uiso 1 1 calc R U . . .
C00J C 0.56802(18) 0.3067(2) 0.56615(14) 0.0264(4) Uani 1 1 d . . . . .
H00J H 0.582103 0.302235 0.511280 0.032 Uiso 1 1 calc R U . . .
C00K C 0.76450(18) -0.0882(2) 0.52486(12) 0.0246(4) Uani 1 1 d . . . . .
C00L C 0.85932(18) 0.5101(2) 0.50860(13) 0.0260(4) Uani 1 1 d . . . . .
H00L H 0.883787 0.581260 0.542730 0.031 Uiso 1 1 calc R U . . .
C00M C 0.76279(19) 0.0800(2) 0.75708(13) 0.0268(4) Uani 1 1 d . . . . .
H00M H 0.802452 0.027249 0.798489 0.032 Uiso 1 1 calc R U . . .
C00N C 0.67528(19) 0.1608(2) 0.77424(13) 0.0277(4) Uani 1 1 d . . . . .
H00N H 0.657178 0.164692 0.828143 0.033 Uiso 1 1 calc R U . . .
C00O C 0.89402(19) 0.4731(2) 0.17283(13) 0.0282(4) Uani 1 1 d . . . . .
H00O H 0.868440 0.392792 0.149323 0.034 Uiso 1 1 calc R U . . .
C00P C 0.51997(19) 0.3206(2) 0.72957(15) 0.0293(5) Uani 1 1 d . . . . .
H00P H 0.503121 0.324992 0.783781 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.97104(19) 0.7138(2) 0.24323(14) 0.0305(5) Uani 1 1 d . . . . .
H00Q H 0.996707 0.793989 0.266738 0.037 Uiso 1 1 calc R U . . .
C00R C 0.47867(19) 0.3830(2) 0.58635(15) 0.0322(5) Uani 1 1 d . . . . .
H00R H 0.432173 0.428853 0.544734 0.039 Uiso 1 1 calc R U . . .
C00S C 0.9624(2) 0.5561(3) 0.13218(14) 0.0329(5) Uani 1 1 d . . . . .
H00S H 0.982352 0.531261 0.080922 0.039 Uiso 1 1 calc R U . . .
C00T C 0.45626(19) 0.3929(2) 0.66924(16) 0.0337(5) Uani 1 1 d . . . . .
H00T H 0.398156 0.448599 0.682507 0.040 Uiso 1 1 calc R U . . .
C00U C 1.00140(19) 0.6754(3) 0.16705(15) 0.0337(5) Uani 1 1 d . . . . .
H00U H 1.047831 0.729826 0.139513 0.040 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
S001 C00E 1.750(2) . ?
S001 C00H 1.765(2) . ?
O002 C009 1.387(2) . ?
O002 C00B 1.401(2) . ?
N003 C00G 1.152(3) . ?
N004 C00K 1.149(3) . ?
C005 C006 1.473(3) . ?
C005 C00D 1.405(3) . ?
C005 C00I 1.404(3) . ?
C006 C007 1.367(3) . ?
C006 C00A 1.481(3) . ?
C007 C00G 1.436(3) . ?
C007 C00K 1.437(3) . ?
C008 C00A 1.435(3) . ?
C008 C00C 1.422(3) . ?
C008 C00J 1.423(3) . ?
C009 C00D 1.384(3) . ?
C009 C00E 1.399(3) . ?
C00A C00F 1.381(3) . ?
C00B C00H 1.390(3) . ?
C00B C00O 1.375(3) . ?
C00C C00N 1.416(3) . ?
C00C C00P 1.418(3) . ?
C00D H00D 0.9300 . ?
C00E C00L 1.395(3) . ?
C00F H00F 0.9300 . ?
C00F C00M 1.405(3) . ?
C00H C00Q 1.397(3) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.380(3) . ?
C00J H00J 0.9300 . ?
C00J C00R 1.373(3) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00N 1.367(3) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00S 1.388(3) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.359(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.390(3) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.411(3) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.385(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 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
C00E S001 C00H 97.94(10) . . ?
C009 O002 C00B 117.40(15) . . ?
C00D C005 C006 121.42(17) . . ?
C00I C005 C006 119.90(17) . . ?
C00I C005 C00D 118.67(18) . . ?
C005 C006 C00A 119.56(17) . . ?
C007 C006 C005 121.41(17) . . ?
C007 C006 C00A 118.91(17) . . ?
C006 C007 C00G 123.50(18) . . ?
C006 C007 C00K 122.81(17) . . ?
C00G C007 C00K 113.65(17) . . ?
C00C C008 C00A 118.05(18) . . ?
C00C C008 C00J 118.28(18) . . ?
C00J C008 C00A 123.63(18) . . ?
O002 C009 C00E 121.93(18) . . ?
C00D C009 O002 117.04(17) . . ?
C00D C009 C00E 120.89(18) . . ?
C008 C00A C006 122.58(17) . . ?
C00F C00A C006 117.86(17) . . ?
C00F C00A C008 119.44(18) . . ?
C00H C00B O002 121.70(18) . . ?
C00O C00B O002 117.02(19) . . ?
C00O C00B C00H 121.3(2) . . ?
C00N C00C C008 120.02(18) . . ?
C00N C00C C00P 120.60(19) . . ?
C00P C00C C008 119.4(2) . . ?
C005 C00D H00D 119.9 . . ?
C009 C00D C005 120.30(18) . . ?
C009 C00D H00D 119.9 . . ?
C009 C00E S001 121.53(16) . . ?
C00L C00E S001 119.84(16) . . ?
C00L C00E C009 118.59(19) . . ?
C00A C00F H00F 118.9 . . ?
C00A C00F C00M 122.12(19) . . ?
C00M C00F H00F 118.9 . . ?
N003 C00G C007 175.2(2) . . ?
C00B C00H S001 121.48(16) . . ?
C00B C00H C00Q 119.4(2) . . ?
C00Q C00H S001 119.12(17) . . ?
C005 C00I H00I 119.8 . . ?
C00L C00I C005 120.44(18) . . ?
C00L C00I H00I 119.8 . . ?
C008 C00J H00J 119.9 . . ?
C00R C00J C008 120.3(2) . . ?
C00R C00J H00J 119.9 . . ?
N004 C00K C007 175.7(2) . . ?
C00E C00L H00L 119.5 . . ?
C00I C00L C00E 121.06(19) . . ?
C00I C00L H00L 119.5 . . ?
C00F C00M H00M 120.4 . . ?
C00N C00M C00F 119.19(19) . . ?
C00N C00M H00M 120.4 . . ?
C00C C00N H00N 119.5 . . ?
C00M C00N C00C 121.10(19) . . ?
C00M C00N H00N 119.5 . . ?
C00B C00O H00O 120.5 . . ?
C00B C00O C00S 119.1(2) . . ?
C00S C00O H00O 120.5 . . ?
C00C C00P H00P 119.4 . . ?
C00T C00P C00C 121.1(2) . . ?
C00T C00P H00P 119.4 . . ?
C00H C00Q H00Q 120.2 . . ?
C00U C00Q C00H 119.6(2) . . ?
C00U C00Q H00Q 120.2 . . ?
C00J C00R H00R 119.5 . . ?
C00J C00R C00T 121.1(2) . . ?
C00T C00R H00R 119.5 . . ?
C00O C00S H00S 119.6 . . ?
C00U C00S C00O 120.8(2) . . ?
C00U C00S H00S 119.6 . . ?
C00P C00T C00R 119.7(2) . . ?
C00P C00T H00T 120.2 . . ?
C00R C00T H00T 120.2 . . ?
C00Q C00U H00U 120.0 . . ?
C00S C00U C00Q 119.9(2) . . ?
C00S C00U H00U 120.0 . . ?

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
S001 C00E C00L C00I 174.85(16) . . . . ?
S001 C00H C00Q C00U -178.61(17) . . . . ?
O002 C009 C00D C005 -176.65(17) . . . . ?
O002 C009 C00E S001 0.3(3) . . . . ?
O002 C009 C00E C00L 178.05(18) . . . . ?
O002 C00B C00H S001 -0.1(3) . . . . ?
O002 C00B C00H C00Q -179.01(18) . . . . ?
O002 C00B C00O C00S 178.75(18) . . . . ?
C005 C006 C007 C00G 13.0(3) . . . . ?
C005 C006 C007 C00K -169.29(19) . . . . ?
C005 C006 C00A C008 48.5(3) . . . . ?
C005 C006 C00A C00F -127.5(2) . . . . ?
C005 C00I C00L C00E 1.8(3) . . . . ?
C006 C005 C00D C009 178.32(17) . . . . ?
C006 C005 C00I C00L -178.87(18) . . . . ?
C006 C00A C00F C00M 173.93(19) . . . . ?
C007 C006 C00A C008 -135.6(2) . . . . ?
C007 C006 C00A C00F 48.4(3) . . . . ?
C008 C00A C00F C00M -2.2(3) . . . . ?
C008 C00C C00N C00M -0.6(3) . . . . ?
C008 C00C C00P C00T 1.5(3) . . . . ?
C008 C00J C00R C00T 0.8(3) . . . . ?
C009 O002 C00B C00H -36.8(3) . . . . ?
C009 O002 C00B C00O 144.70(18) . . . . ?
C009 C00E C00L C00I -2.9(3) . . . . ?
C00A C006 C007 C00G -162.90(19) . . . . ?
C00A C006 C007 C00K 14.8(3) . . . . ?
C00A C008 C00C C00N -2.2(3) . . . . ?
C00A C008 C00C C00P 178.22(18) . . . . ?
C00A C008 C00J C00R -179.5(2) . . . . ?
C00A C00F C00M C00N -0.6(3) . . . . ?
C00B O002 C009 C00D -147.39(18) . . . . ?
C00B O002 C009 C00E 36.8(3) . . . . ?
C00B C00H C00Q C00U 0.3(3) . . . . ?
C00B C00O C00S C00U 0.4(3) . . . . ?
C00C C008 C00A C006 -172.45(18) . . . . ?
C00C C008 C00A C00F 3.5(3) . . . . ?
C00C C008 C00J C00R 2.9(3) . . . . ?
C00C C00P C00T C00R 2.3(3) . . . . ?
C00D C005 C006 C007 35.3(3) . . . . ?
C00D C005 C006 C00A -148.82(18) . . . . ?
C00D C005 C00I C00L -0.2(3) . . . . ?
C00D C009 C00E S001 -175.35(15) . . . . ?
C00D C009 C00E C00L 2.4(3) . . . . ?
C00E S001 C00H C00B 28.61(18) . . . . ?
C00E S001 C00H C00Q -152.51(17) . . . . ?
C00E C009 C00D C005 -0.8(3) . . . . ?
C00F C00M C00N C00C 1.9(3) . . . . ?
C00H S001 C00E C009 -28.74(18) . . . . ?
C00H S001 C00E C00L 153.58(17) . . . . ?
C00H C00B C00O C00S 0.2(3) . . . . ?
C00H C00Q C00U C00S 0.3(3) . . . . ?
C00I C005 C006 C007 -146.03(19) . . . . ?
C00I C005 C006 C00A 29.9(3) . . . . ?
C00I C005 C00D C009 -0.4(3) . . . . ?
C00J C008 C00A C006 10.0(3) . . . . ?
C00J C008 C00A C00F -174.12(19) . . . . ?
C00J C008 C00C C00N 175.57(19) . . . . ?
C00J C008 C00C C00P -4.1(3) . . . . ?
C00J C00R C00T C00P -3.5(4) . . . . ?
C00N C00C C00P C00T -178.1(2) . . . . ?
C00O C00B C00H S001 178.31(16) . . . . ?
C00O C00B C00H C00Q -0.6(3) . . . . ?
C00O C00S C00U C00Q -0.6(3) . . . . ?
C00P C00C C00N C00M 179.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_exp_934_napdtcn
_database_code_depnum_ccdc_archive 'CCDC 2356943'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2026-02-28 downloaded from the CCDC.
;
_audit_creation_date             2024-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H14 N2 S'
_chemical_formula_sum            'C26 H14 N2 S'
_chemical_formula_weight         386.45
_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 0.0181 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'
S S 0.3331 0.5567 '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                   10.2590(2)
_cell_length_b                   23.9746(5)
_cell_length_c                   7.6877(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.982(2)
_cell_angle_gamma                90
_cell_volume                     1883.69(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6372
_cell_measurement_temperature    298
_cell_measurement_theta_max      79.1920
_cell_measurement_theta_min      3.6810
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.422
_diffrn_reflns_theta_min         3.687
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  71.00   0.50    0.95    --    0.00  37.00   0.00  178
  2  ω    -22.00  23.00   0.50    0.95    --    0.00 -77.00-120.00   90
  3  ω    -67.00 -41.00   0.50    0.95    --    0.00 -77.00-120.00   52
  4  ω     51.00  88.00   0.50    0.95    --    0.00  37.00-180.00   74
  5  ω     94.00 139.00   0.50    3.80    --  107.20  15.00-180.00   90
  6  ω    159.00 194.00   0.50    3.80    --  107.20  15.00-180.00   70
  7  ω     51.00  80.00   0.50    3.80    --  107.20 -45.00-150.00   58
  8  ω     19.00  50.00   0.50    3.80    --  107.20 -61.00  90.00   62
  9  ω    108.00 180.00   0.50    3.80    --  107.20  30.00-120.00  144
 10  ω     78.00 111.00   0.50    3.80    --  107.20 -61.00  90.00   66
 11  ω     36.00 106.00   0.50    3.80    --  107.20 -82.00 -30.00  140
 12  ω     20.00 127.00   0.50    3.80    --  107.20 -61.00 -30.00  214
 13  ω     57.00 106.00   0.50    3.80    --  107.20 -45.00 -30.00   98
 14  ω     18.00 126.00   0.50    3.80    --  107.20 -45.00  90.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3606
_reflns_number_total             3975
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0014(2)
_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   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.087
_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)+(0.0392P)²+0.5996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00C(H00C), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T)
;
_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 0.52579(3) 0.81983(2) 0.35039(5) 0.02551(12) Uani 1 1 d . . . . .
N002 N 0.35040(14) 0.43706(5) 0.3275(2) 0.0361(3) Uani 1 1 d . . . . .
C003 C 0.16758(13) 0.58736(5) 0.49789(18) 0.0229(3) Uani 1 1 d . . . . .
C004 C 0.55639(13) 0.71146(5) 0.37855(17) 0.0216(3) Uani 1 1 d . . . . .
N005 N 0.65167(14) 0.53934(6) 0.1372(2) 0.0382(3) Uani 1 1 d . . . . .
C006 C 0.39537(13) 0.64045(5) 0.29675(17) 0.0217(3) Uani 1 1 d . . . . .
C007 C 0.67621(14) 0.73592(5) 0.45918(17) 0.0225(3) Uani 1 1 d . . . . .
C008 C 0.52100(13) 0.65530(6) 0.36508(17) 0.0220(3) Uani 1 1 d . . . . .
H008 H 0.581170 0.627794 0.401656 0.026 Uiso 1 1 calc R U . . .
C009 C 0.35013(13) 0.58217(6) 0.29695(16) 0.0224(3) Uani 1 1 d . . . . .
C00A C 0.21196(13) 0.57180(5) 0.33381(18) 0.0228(3) Uani 1 1 d . . . . .
C00B C 0.42624(14) 0.53745(6) 0.26364(18) 0.0238(3) Uani 1 1 d . . . . .
C00C C 0.25421(14) 0.60561(6) 0.64081(18) 0.0258(3) Uani 1 1 d . . . . .
H00C H 0.343355 0.608301 0.628391 0.031 Uiso 1 1 calc R U . . .
C00D C 0.03223(13) 0.58165(5) 0.52158(19) 0.0243(3) Uani 1 1 d . . . . .
C00E C 0.67240(14) 0.79457(6) 0.45449(17) 0.0235(3) Uani 1 1 d . . . . .
C00F C 0.55251(14) 0.54048(6) 0.19578(19) 0.0269(3) Uani 1 1 d . . . . .
C00G C 0.46565(14) 0.75254(6) 0.31645(17) 0.0228(3) Uani 1 1 d . . . . .
C00H C 0.30565(14) 0.68256(6) 0.23796(18) 0.0245(3) Uani 1 1 d . . . . .
H00H H 0.221369 0.672591 0.194820 0.029 Uiso 1 1 calc R U . . .
C00I C 0.38218(14) 0.48157(6) 0.29566(19) 0.0264(3) Uani 1 1 d . . . . .
C00J C 0.77490(14) 0.82700(6) 0.53055(19) 0.0272(3) Uani 1 1 d . . . . .
H00J H 0.771315 0.865747 0.526613 0.033 Uiso 1 1 calc R U . . .
C00K C 0.12546(14) 0.54978(6) 0.20487(19) 0.0266(3) Uani 1 1 d . . . . .
H00K H 0.156126 0.537870 0.100753 0.032 Uiso 1 1 calc R U . . .
C00L C 0.78680(14) 0.70956(6) 0.54003(19) 0.0272(3) Uani 1 1 d . . . . .
H00L H 0.791695 0.670836 0.543007 0.033 Uiso 1 1 calc R U . . .
C00M C 0.34050(14) 0.73806(6) 0.24328(19) 0.0252(3) Uani 1 1 d . . . . .
H00M H 0.282158 0.765320 0.199214 0.030 Uiso 1 1 calc R U . . .
C00N C 0.88222(15) 0.79955(6) 0.6121(2) 0.0302(3) Uani 1 1 d . . . . .
H00N H 0.951135 0.820252 0.665667 0.036 Uiso 1 1 calc R U . . .
C00O C 0.88891(15) 0.74134(6) 0.6156(2) 0.0301(3) Uani 1 1 d . . . . .
H00O H 0.962711 0.723840 0.669150 0.036 Uiso 1 1 calc R U . . .
C00P C 0.07244(15) 0.61535(6) 0.8177(2) 0.0309(3) Uani 1 1 d . . . . .
H00P H 0.041363 0.625730 0.923069 0.037 Uiso 1 1 calc R U . . .
C00Q C -0.00897(15) 0.54502(6) 0.2283(2) 0.0302(3) Uani 1 1 d . . . . .
H00Q H -0.066566 0.530964 0.138838 0.036 Uiso 1 1 calc R U . . .
C00R C -0.05445(14) 0.56107(6) 0.3823(2) 0.0296(3) Uani 1 1 d . . . . .
H00R H -0.143402 0.558482 0.396228 0.036 Uiso 1 1 calc R U . . .
C00S C 0.20743(15) 0.61922(6) 0.79633(19) 0.0301(3) Uani 1 1 d . . . . .
H00S H 0.265022 0.631137 0.888968 0.036 Uiso 1 1 calc R U . . .
C00T C -0.01258(15) 0.59648(6) 0.6845(2) 0.0296(3) Uani 1 1 d . . . . .
H00T H -0.101044 0.593310 0.700786 0.036 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
S01 C00E 1.7493(15) . ?
S01 C00G 1.7389(14) . ?
N002 C00I 1.148(2) . ?
C003 C00A 1.4274(19) . ?
C003 C00C 1.4209(19) . ?
C003 C00D 1.4226(19) . ?
C004 C007 1.4516(19) . ?
C004 C008 1.3958(19) . ?
C004 C00G 1.4097(19) . ?
N005 C00F 1.148(2) . ?
C006 C008 1.3951(19) . ?
C006 C009 1.4724(18) . ?
C006 C00H 1.4138(19) . ?
C007 C00E 1.4071(19) . ?
C007 C00L 1.397(2) . ?
C008 H008 0.9300 . ?
C009 C00A 1.4903(19) . ?
C009 C00B 1.3636(19) . ?
C00A C00K 1.3769(19) . ?
C00B C00F 1.440(2) . ?
C00B C00I 1.4419(19) . ?
C00C H00C 0.9300 . ?
C00C C00S 1.366(2) . ?
C00D C00R 1.419(2) . ?
C00D C00T 1.416(2) . ?
C00E C00J 1.395(2) . ?
C00G C00M 1.400(2) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.3774(19) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.385(2) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.411(2) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.382(2) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00O 1.397(2) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00S 1.412(2) . ?
C00P C00T 1.363(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.366(2) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 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
C00G S01 C00E 91.56(7) . . ?
C00C C003 C00A 122.53(13) . . ?
C00C C003 C00D 118.85(13) . . ?
C00D C003 C00A 118.54(13) . . ?
C008 C004 C007 128.80(12) . . ?
C008 C004 C00G 119.26(13) . . ?
C00G C004 C007 111.85(12) . . ?
C008 C006 C009 121.52(12) . . ?
C008 C006 C00H 119.51(12) . . ?
C00H C006 C009 118.78(12) . . ?
C00E C007 C004 111.85(12) . . ?
C00L C007 C004 129.22(12) . . ?
C00L C007 C00E 118.91(13) . . ?
C004 C008 H008 120.0 . . ?
C006 C008 C004 120.00(12) . . ?
C006 C008 H008 120.0 . . ?
C006 C009 C00A 117.62(12) . . ?
C00B C009 C006 124.07(12) . . ?
C00B C009 C00A 118.30(12) . . ?
C003 C00A C009 120.41(12) . . ?
C00K C00A C003 120.08(13) . . ?
C00K C00A C009 119.42(13) . . ?
C009 C00B C00F 125.19(13) . . ?
C009 C00B C00I 120.36(13) . . ?
C00F C00B C00I 114.46(12) . . ?
C003 C00C H00C 119.8 . . ?
C00S C00C C003 120.44(13) . . ?
C00S C00C H00C 119.8 . . ?
C00R C00D C003 119.44(13) . . ?
C00T C00D C003 118.97(13) . . ?
C00T C00D C00R 121.59(13) . . ?
C007 C00E S01 112.25(10) . . ?
C00J C00E S01 125.86(11) . . ?
C00J C00E C007 121.87(13) . . ?
N005 C00F C00B 175.37(15) . . ?
C004 C00G S01 112.47(10) . . ?
C00M C00G S01 126.25(11) . . ?
C00M C00G C004 121.23(13) . . ?
C006 C00H H00H 119.3 . . ?
C00M C00H C006 121.35(13) . . ?
C00M C00H H00H 119.3 . . ?
N002 C00I C00B 177.15(16) . . ?
C00E C00J H00J 121.1 . . ?
C00N C00J C00E 117.75(13) . . ?
C00N C00J H00J 121.1 . . ?
C00A C00K H00K 119.5 . . ?
C00A C00K C00Q 121.01(14) . . ?
C00Q C00K H00K 119.5 . . ?
C007 C00L H00L 120.2 . . ?
C00O C00L C007 119.63(13) . . ?
C00O C00L H00L 120.2 . . ?
C00G C00M H00M 120.7 . . ?
C00H C00M C00G 118.56(13) . . ?
C00H C00M H00M 120.7 . . ?
C00J C00N H00N 119.4 . . ?
C00J C00N C00O 121.25(14) . . ?
C00O C00N H00N 119.4 . . ?
C00L C00O C00N 120.57(14) . . ?
C00L C00O H00O 119.7 . . ?
C00N C00O H00O 119.7 . . ?
C00S C00P H00P 119.8 . . ?
C00T C00P H00P 119.8 . . ?
C00T C00P C00S 120.30(14) . . ?
C00K C00Q H00Q 120.0 . . ?
C00R C00Q C00K 119.95(13) . . ?
C00R C00Q H00Q 120.0 . . ?
C00D C00R H00R 119.6 . . ?
C00Q C00R C00D 120.88(14) . . ?
C00Q C00R H00R 119.6 . . ?
C00C C00S C00P 120.59(14) . . ?
C00C C00S H00S 119.7 . . ?
C00P C00S H00S 119.7 . . ?
C00D C00T H00T 119.6 . . ?
C00P C00T C00D 120.78(14) . . ?
C00P C00T H00T 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
S01 C00E C00J C00N 178.04(11) . . . . ?
S01 C00G C00M C00H -175.18(11) . . . . ?
C003 C00A C00K C00Q 3.5(2) . . . . ?
C003 C00C C00S C00P 0.0(2) . . . . ?
C003 C00D C00R C00Q 2.1(2) . . . . ?
C003 C00D C00T C00P -0.7(2) . . . . ?
C004 C007 C00E S01 -0.87(14) . . . . ?
C004 C007 C00E C00J 177.43(12) . . . . ?
C004 C007 C00L C00O -177.23(14) . . . . ?
C004 C00G C00M C00H 2.1(2) . . . . ?
C006 C009 C00A C003 -62.16(16) . . . . ?
C006 C009 C00A C00K 114.40(14) . . . . ?
C006 C009 C00B C00F -10.9(2) . . . . ?
C006 C009 C00B C00I 169.28(13) . . . . ?
C006 C00H C00M C00G -3.1(2) . . . . ?
C007 C004 C008 C006 173.85(13) . . . . ?
C007 C004 C00G S01 1.41(14) . . . . ?
C007 C004 C00G C00M -176.19(12) . . . . ?
C007 C00E C00J C00N 0.0(2) . . . . ?
C007 C00L C00O C00N 0.2(2) . . . . ?
C008 C004 C007 C00E -176.79(13) . . . . ?
C008 C004 C007 C00L 1.5(2) . . . . ?
C008 C004 C00G S01 178.24(10) . . . . ?
C008 C004 C00G C00M 0.6(2) . . . . ?
C008 C006 C009 C00A 141.54(13) . . . . ?
C008 C006 C009 C00B -39.24(19) . . . . ?
C008 C006 C00H C00M 1.4(2) . . . . ?
C009 C006 C008 C004 -173.69(12) . . . . ?
C009 C006 C00H C00M 176.61(13) . . . . ?
C009 C00A C00K C00Q -173.06(13) . . . . ?
C00A C003 C00C C00S -178.95(13) . . . . ?
C00A C003 C00D C00R -0.30(19) . . . . ?
C00A C003 C00D C00T 179.42(12) . . . . ?
C00A C009 C00B C00F 168.31(13) . . . . ?
C00A C009 C00B C00I -11.50(19) . . . . ?
C00A C00K C00Q C00R -1.7(2) . . . . ?
C00B C009 C00A C003 118.58(14) . . . . ?
C00B C009 C00A C00K -64.86(17) . . . . ?
C00C C003 C00A C009 -9.18(19) . . . . ?
C00C C003 C00A C00K 174.28(13) . . . . ?
C00C C003 C00D C00R -177.18(12) . . . . ?
C00C C003 C00D C00T 2.53(19) . . . . ?
C00D C003 C00A C009 174.06(12) . . . . ?
C00D C003 C00A C00K -2.48(19) . . . . ?
C00D C003 C00C C00S -2.2(2) . . . . ?
C00E S01 C00G C004 -1.62(11) . . . . ?
C00E S01 C00G C00M 175.84(13) . . . . ?
C00E C007 C00L C00O 0.9(2) . . . . ?
C00E C00J C00N C00O 1.2(2) . . . . ?
C00G S01 C00E C007 1.41(10) . . . . ?
C00G S01 C00E C00J -176.81(13) . . . . ?
C00G C004 C007 C00E -0.34(16) . . . . ?
C00G C004 C007 C00L 177.91(13) . . . . ?
C00G C004 C008 C006 -2.37(19) . . . . ?
C00H C006 C008 C004 1.40(19) . . . . ?
C00H C006 C009 C00A -33.59(17) . . . . ?
C00H C006 C009 C00B 145.63(14) . . . . ?
C00J C00N C00O C00L -1.3(2) . . . . ?
C00K C00Q C00R C00D -1.2(2) . . . . ?
C00L C007 C00E S01 -179.32(10) . . . . ?
C00L C007 C00E C00J -1.0(2) . . . . ?
C00R C00D C00T C00P 178.96(13) . . . . ?
C00S C00P C00T C00D -1.4(2) . . . . ?
C00T C00D C00R C00Q -177.57(13) . . . . ?
C00T C00P C00S C00C 1.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
