# Supplementary Information (SI) for CrystEngComm.
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2402893'
loop_
_audit_author_name
_audit_author_address
'Deepak Chopra'
;IISER Bhopal
India
;
_audit_update_record             
;
2025-01-18 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 N3 S'
_chemical_formula_sum            'C10 H13 N3 S'
_chemical_formula_weight         207.29
_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      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                   13.9025(10)
_cell_length_b                   13.7290(10)
_cell_length_c                   15.9725(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.472(3)
_cell_angle_gamma                90
_cell_volume                     3015.4(4)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.9180
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1456 before and 0.0915 after correction.
The Ratio of minimum to maximum transmission is 0.9628.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            148353
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.050
_diffrn_reflns_theta_min         1.965
_diffrn_ambient_temperature      100.0
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6621
_reflns_number_total             8841
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.103
_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)+(0.0768P)²+0.1702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C7(H7A,H7B), C17(H17A,H17B)
2.b Idealised Me refined as rotating group:
 C9(H9C,H9D,H9E), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C8(H8A,
 H8B,H8C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.34215(2) 0.05541(2) 0.73420(2) 0.01693(9) Uani 1 1 d . . . . .
S1 S 0.84873(2) 0.27519(2) 0.74843(2) 0.01721(9) Uani 1 1 d . . . . .
S2 S 0.65052(2) 0.61377(2) 0.25482(2) 0.01887(9) Uani 1 1 d . . . . .
N1 N 0.78781(7) 0.15965(8) 0.61395(7) 0.0166(2) Uani 1 1 d . . . . .
N7 N 0.29155(7) 0.17649(8) 0.60259(6) 0.0159(2) Uani 1 1 d . . . . .
N2 N 0.90459(8) 0.06883(8) 0.54984(7) 0.0156(2) Uani 1 1 d . . . . .
N4 N 0.71796(8) 0.50173(8) 0.39013(7) 0.0190(2) Uani 1 1 d . . . . .
N3 N 1.06918(8) 0.07786(9) 0.59097(8) 0.0167(2) Uani 1 1 d . . . . .
N8 N 0.41500(8) 0.26621(8) 0.54685(7) 0.0163(2) Uani 1 1 d . . . . .
N5 N 0.60644(8) 0.40508(8) 0.45543(7) 0.0183(2) Uani 1 1 d . . . . .
N6 N 0.44128(9) 0.40811(9) 0.41512(8) 0.0205(2) Uani 1 1 d . . . . .
N9 N 0.57846(8) 0.25247(9) 0.59262(8) 0.0184(2) Uani 1 1 d . . . . .
C2 C 0.98031(9) 0.10730(9) 0.60282(8) 0.0131(2) Uani 1 1 d . . . . .
C3 C 0.96213(9) 0.17451(9) 0.66680(7) 0.0134(2) Uani 1 1 d . . . . .
C22 C 0.48705(9) 0.22510(9) 0.60122(8) 0.0148(2) Uani 1 1 d . . . . .
C23 C 0.46383(9) 0.15805(9) 0.66324(8) 0.0142(2) Uani 1 1 d . . . . .
C26 C 0.36444(9) 0.13750(9) 0.65766(8) 0.0148(2) Uani 1 1 d . . . . .
C6 C 0.86389(9) 0.19564(9) 0.66710(8) 0.0146(2) Uani 1 1 d . . . . .
C4 C 1.02541(9) 0.22323(9) 0.73421(8) 0.0135(2) Uani 1 1 d . . . . .
C12 C 0.52930(9) 0.44110(9) 0.40309(8) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.81380(9) 0.09686(10) 0.55742(8) 0.0166(3) Uani 1 1 d . . . . .
C9 C 1.13391(9) 0.21366(10) 0.75087(8) 0.0177(3) Uani 1 1 d . . . . .
H9C H 1.151446 0.145270 0.762123 0.027 Uiso 1 1 calc R U . . .
H9D H 1.159683 0.253311 0.800115 0.027 Uiso 1 1 calc R U . . .
H9E H 1.161556 0.236137 0.701269 0.027 Uiso 1 1 calc R U . . .
C13 C 0.54308(9) 0.50925(9) 0.33913(8) 0.0154(2) Uani 1 1 d . . . . .
C16 C 0.64027(9) 0.53438(9) 0.33712(8) 0.0168(3) Uani 1 1 d . . . . .
C11 C 0.69542(9) 0.43769(10) 0.44677(8) 0.0185(3) Uani 1 1 d . . . . .
C24 C 0.52161(9) 0.10742(10) 0.73258(8) 0.0158(3) Uani 1 1 d . . . . .
C21 C 0.32192(9) 0.24098(10) 0.55027(8) 0.0160(3) Uani 1 1 d . . . . .
C30 C 0.49478(10) -0.01489(10) 0.85056(8) 0.0221(3) Uani 1 1 d . . . . .
H30A H 0.534368 0.022453 0.895291 0.033 Uiso 1 1 calc R U . . .
H30B H 0.532811 -0.069787 0.833846 0.033 Uiso 1 1 calc R U . . .
H30C H 0.436652 -0.039517 0.871600 0.033 Uiso 1 1 calc R U . . .
C28 C 0.14912(9) 0.30704(10) 0.51443(9) 0.0211(3) Uani 1 1 d . . . . .
H28A H 0.105810 0.340671 0.469645 0.032 Uiso 1 1 calc R U . . .
H28B H 0.157781 0.347063 0.565789 0.032 Uiso 1 1 calc R U . . .
H28C H 0.120494 0.244248 0.526391 0.032 Uiso 1 1 calc R U . . .
C5 C 0.97369(9) 0.27859(9) 0.78284(8) 0.0158(3) Uani 1 1 d . . . . .
C14 C 0.47679(9) 0.55637(9) 0.27303(8) 0.0166(3) Uani 1 1 d . . . . .
C15 C 0.52508(9) 0.61303(9) 0.22311(9) 0.0182(3) Uani 1 1 d . . . . .
C29 C 0.62943(10) 0.11874(11) 0.75841(8) 0.0222(3) Uani 1 1 d . . . . .
H29A H 0.663568 0.093279 0.713576 0.033 Uiso 1 1 calc R U . . .
H29B H 0.649818 0.082479 0.810870 0.033 Uiso 1 1 calc R U . . .
H29C H 0.645195 0.187850 0.767619 0.033 Uiso 1 1 calc R U . . .
C25 C 0.46496(9) 0.04964(10) 0.77549(8) 0.0166(3) Uani 1 1 d . . . . .
C10 C 1.01049(10) 0.33778(11) 0.85975(8) 0.0220(3) Uani 1 1 d . . . . .
H10A H 1.036484 0.399705 0.842332 0.033 Uiso 1 1 calc R U . . .
H10B H 1.062046 0.301761 0.895279 0.033 Uiso 1 1 calc R U . . .
H10C H 0.957015 0.350572 0.891929 0.033 Uiso 1 1 calc R U . . .
C20 C 0.48655(10) 0.66961(11) 0.14502(9) 0.0243(3) Uani 1 1 d . . . . .
H20A H 0.493173 0.739498 0.156972 0.036 Uiso 1 1 calc R U . . .
H20B H 0.417789 0.653672 0.127690 0.036 Uiso 1 1 calc R U . . .
H20C H 0.523515 0.652626 0.099375 0.036 Uiso 1 1 calc R U . . .
C19 C 0.36780(9) 0.54525(10) 0.26139(9) 0.0210(3) Uani 1 1 d . . . . .
H19A H 0.350653 0.476625 0.250988 0.031 Uiso 1 1 calc R U . . .
H19B H 0.338619 0.584539 0.213010 0.031 Uiso 1 1 calc R U . . .
H19C H 0.343237 0.567351 0.312620 0.031 Uiso 1 1 calc R U . . .
C27 C 0.24690(10) 0.29024(11) 0.48576(9) 0.0222(3) Uani 1 1 d . . . . .
H27A H 0.236972 0.249938 0.433803 0.027 Uiso 1 1 calc R U . . .
H27B H 0.273138 0.353899 0.470743 0.027 Uiso 1 1 calc R U . . .
C7 C 0.73275(10) 0.05417(11) 0.49520(9) 0.0247(3) Uani 1 1 d . . . . .
H7A H 0.761194 0.009408 0.456881 0.030 Uiso 1 1 calc R U . . .
H7B H 0.700000 0.107509 0.460263 0.030 Uiso 1 1 calc R U . . .
C8 C 0.65750(11) -0.00072(12) 0.53592(10) 0.0293(3) Uani 1 1 d . . . . .
H8A H 0.609496 -0.029574 0.491797 0.044 Uiso 1 1 calc R U . . .
H8B H 0.624807 0.044254 0.570167 0.044 Uiso 1 1 calc R U . . .
H8C H 0.689429 -0.052415 0.572173 0.044 Uiso 1 1 calc R U . . .
C18 C 0.83941(11) 0.32496(13) 0.46338(10) 0.0322(4) Uani 1 1 d . . . . .
H18A H 0.861450 0.356390 0.414495 0.048 Uiso 1 1 calc R U . . .
H18B H 0.799246 0.268249 0.444348 0.048 Uiso 1 1 calc R U . . .
H18C H 0.895947 0.303917 0.503313 0.048 Uiso 1 1 calc R U . . .
C17 C 0.77987(10) 0.39674(11) 0.50676(9) 0.0261(3) Uani 1 1 d . . . . .
H17A H 0.754837 0.363654 0.554224 0.031 Uiso 1 1 calc R U . . .
H17B H 0.822356 0.450885 0.530597 0.031 Uiso 1 1 calc R U . . .
H3A H 1.0760(12) 0.0403(13) 0.5518(11) 0.025(4) Uiso 1 1 d . . . . .
H3B H 1.1195(12) 0.1091(12) 0.6157(11) 0.024(4) Uiso 1 1 d . . . . .
H9A H 0.5868(13) 0.2914(14) 0.5538(12) 0.040(5) Uiso 1 1 d . . . . .
H6A H 0.4346(13) 0.3695(14) 0.4556(12) 0.041(5) Uiso 1 1 d . . . . .
H9B H 0.6253(12) 0.2172(12) 0.6141(11) 0.027(5) Uiso 1 1 d . . . . .
H6B H 0.3923(14) 0.4326(14) 0.3849(12) 0.043(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 C26 1.7241(13) . ?
S3 C25 1.7392(13) . ?
S1 C6 1.7336(13) . ?
S1 C5 1.7439(13) . ?
S2 C16 1.7296(13) . ?
S2 C15 1.7430(13) . ?
N1 C6 1.3487(15) . ?
N1 C1 1.3360(17) . ?
N7 C26 1.3507(15) . ?
N7 C21 1.3284(16) . ?
N2 C2 1.3568(16) . ?
N2 C1 1.3420(16) . ?
N4 C16 1.3472(16) . ?
N4 C11 1.3315(17) . ?
N3 C2 1.3396(16) . ?
N3 H3A 0.826(18) . ?
N3 H3B 0.865(17) . ?
N8 C22 1.3489(16) . ?
N8 C21 1.3484(16) . ?
N5 C12 1.3526(16) . ?
N5 C11 1.3417(17) . ?
N6 C12 1.3448(17) . ?
N6 H6A 0.851(19) . ?
N6 H6B 0.844(19) . ?
N9 C22 1.3514(16) . ?
N9 H9A 0.840(19) . ?
N9 H9B 0.843(17) . ?
C2 C3 1.4268(17) . ?
C3 C6 1.3970(16) . ?
C3 C4 1.4497(17) . ?
C22 C23 1.4239(17) . ?
C23 C26 1.4001(16) . ?
C23 C24 1.4466(17) . ?
C4 C9 1.4983(17) . ?
C4 C5 1.3648(17) . ?
C12 C13 1.4190(18) . ?
C1 C7 1.5069(18) . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C13 C16 1.3995(17) . ?
C13 C14 1.4477(17) . ?
C11 C17 1.5105(18) . ?
C24 C29 1.5030(17) . ?
C24 C25 1.3705(19) . ?
C21 C27 1.5134(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C25 1.4993(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.5147(18) . ?
C5 C10 1.4986(18) . ?
C14 C15 1.360(2) . ?
C14 C19 1.5069(17) . ?
C15 C20 1.4997(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.512(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.518(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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
C26 S3 C25 91.70(6) . . ?
C6 S1 C5 91.58(6) . . ?
C16 S2 C15 91.50(6) . . ?
C1 N1 C6 113.37(11) . . ?
C21 N7 C26 113.34(11) . . ?
C1 N2 C2 119.06(11) . . ?
C11 N4 C16 113.55(11) . . ?
C2 N3 H3A 120.4(12) . . ?
C2 N3 H3B 119.1(11) . . ?
H3A N3 H3B 118.7(16) . . ?
C21 N8 C22 119.51(11) . . ?
C11 N5 C12 118.25(12) . . ?
C12 N6 H6A 121.4(12) . . ?
C12 N6 H6B 117.3(13) . . ?
H6A N6 H6B 120.8(17) . . ?
C22 N9 H9A 119.0(13) . . ?
C22 N9 H9B 118.7(11) . . ?
H9A N9 H9B 119.0(16) . . ?
N2 C2 C3 119.70(11) . . ?
N3 C2 N2 116.20(12) . . ?
N3 C2 C3 124.10(11) . . ?
C2 C3 C4 132.70(11) . . ?
C6 C3 C2 114.40(11) . . ?
C6 C3 C4 112.85(11) . . ?
N8 C22 N9 116.01(12) . . ?
N8 C22 C23 119.69(11) . . ?
N9 C22 C23 124.30(12) . . ?
C22 C23 C24 133.31(11) . . ?
C26 C23 C22 114.13(11) . . ?
C26 C23 C24 112.55(11) . . ?
N7 C26 S3 121.65(9) . . ?
N7 C26 C23 126.90(12) . . ?
C23 C26 S3 111.43(9) . . ?
N1 C6 S1 122.13(9) . . ?
N1 C6 C3 126.74(12) . . ?
C3 C6 S1 111.12(9) . . ?
C3 C4 C9 125.19(11) . . ?
C5 C4 C3 111.51(11) . . ?
C5 C4 C9 123.28(11) . . ?
N5 C12 C13 120.47(12) . . ?
N6 C12 N5 116.35(12) . . ?
N6 C12 C13 123.18(12) . . ?
N1 C1 N2 126.70(12) . . ?
N1 C1 C7 116.50(11) . . ?
N2 C1 C7 116.79(12) . . ?
C4 C9 H9C 109.5 . . ?
C4 C9 H9D 109.5 . . ?
C4 C9 H9E 109.5 . . ?
H9C C9 H9D 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C12 C13 C14 132.89(12) . . ?
C16 C13 C12 114.35(11) . . ?
C16 C13 C14 112.72(12) . . ?
N4 C16 S2 122.63(10) . . ?
N4 C16 C13 126.22(12) . . ?
C13 C16 S2 111.14(10) . . ?
N4 C11 N5 127.11(12) . . ?
N4 C11 C17 115.97(12) . . ?
N5 C11 C17 116.91(12) . . ?
C23 C24 C29 125.40(12) . . ?
C25 C24 C23 111.46(11) . . ?
C25 C24 C29 123.09(12) . . ?
N7 C21 N8 126.34(12) . . ?
N7 C21 C27 118.37(11) . . ?
N8 C21 C27 115.27(11) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C4 C5 S1 112.93(10) . . ?
C4 C5 C10 128.58(12) . . ?
C10 C5 S1 118.48(10) . . ?
C13 C14 C19 124.42(12) . . ?
C15 C14 C13 111.52(12) . . ?
C15 C14 C19 124.05(13) . . ?
C14 C15 S2 113.09(11) . . ?
C14 C15 C20 129.58(13) . . ?
C20 C15 S2 117.27(10) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C25 S3 112.85(10) . . ?
C24 C25 C30 129.08(12) . . ?
C30 C25 S3 118.07(10) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C27 C28 114.92(11) . . ?
C21 C27 H27A 108.5 . . ?
C21 C27 H27B 108.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C1 C7 H7A 108.7 . . ?
C1 C7 H7B 108.7 . . ?
C1 C7 C8 114.07(12) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C11 C17 C18 112.16(12) . . ?
C11 C17 H17A 109.2 . . ?
C11 C17 H17B 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?

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
N1 C1 C7 C8 -58.73(17) . . . . ?
N7 C21 C27 C28 32.69(18) . . . . ?
N2 C2 C3 C6 -1.05(17) . . . . ?
N2 C2 C3 C4 176.36(12) . . . . ?
N2 C1 C7 C8 121.98(14) . . . . ?
N4 C11 C17 C18 -72.86(16) . . . . ?
N3 C2 C3 C6 179.38(12) . . . . ?
N3 C2 C3 C4 -3.2(2) . . . . ?
N8 C22 C23 C26 3.33(17) . . . . ?
N8 C22 C23 C24 -175.31(13) . . . . ?
N8 C21 C27 C28 -148.95(12) . . . . ?
N5 C12 C13 C16 -0.63(17) . . . . ?
N5 C12 C13 C14 177.04(13) . . . . ?
N5 C11 C17 C18 106.36(15) . . . . ?
N6 C12 C13 C16 179.93(12) . . . . ?
N6 C12 C13 C14 -2.4(2) . . . . ?
N9 C22 C23 C26 -177.31(12) . . . . ?
N9 C22 C23 C24 4.1(2) . . . . ?
C2 N2 C1 N1 -1.0(2) . . . . ?
C2 N2 C1 C7 178.16(11) . . . . ?
C2 C3 C6 S1 178.45(9) . . . . ?
C2 C3 C6 N1 -0.28(19) . . . . ?
C2 C3 C4 C9 1.6(2) . . . . ?
C2 C3 C4 C5 -177.22(13) . . . . ?
C3 C4 C5 S1 -0.85(14) . . . . ?
C3 C4 C5 C10 178.03(12) . . . . ?
C22 N8 C21 N7 -1.0(2) . . . . ?
C22 N8 C21 C27 -179.18(11) . . . . ?
C22 C23 C26 S3 179.62(9) . . . . ?
C22 C23 C26 N7 -2.18(18) . . . . ?
C22 C23 C24 C29 2.5(2) . . . . ?
C22 C23 C24 C25 179.81(13) . . . . ?
C23 C24 C25 S3 -0.34(15) . . . . ?
C23 C24 C25 C30 179.82(12) . . . . ?
C26 S3 C25 C24 -0.41(11) . . . . ?
C26 S3 C25 C30 179.45(11) . . . . ?
C26 N7 C21 N8 2.16(18) . . . . ?
C26 N7 C21 C27 -179.68(11) . . . . ?
C26 C23 C24 C29 -176.16(12) . . . . ?
C26 C23 C24 C25 1.15(16) . . . . ?
C6 S1 C5 C4 0.98(10) . . . . ?
C6 S1 C5 C10 -178.02(11) . . . . ?
C6 N1 C1 N2 -0.22(19) . . . . ?
C6 N1 C1 C7 -179.44(11) . . . . ?
C6 C3 C4 C9 179.05(11) . . . . ?
C6 C3 C4 C5 0.22(15) . . . . ?
C4 C3 C6 S1 0.51(14) . . . . ?
C4 C3 C6 N1 -178.21(12) . . . . ?
C12 N5 C11 N4 -1.5(2) . . . . ?
C12 N5 C11 C17 179.42(11) . . . . ?
C12 C13 C16 S2 177.61(9) . . . . ?
C12 C13 C16 N4 -1.45(19) . . . . ?
C12 C13 C14 C15 -176.54(13) . . . . ?
C12 C13 C14 C19 4.2(2) . . . . ?
C1 N1 C6 S1 -177.70(9) . . . . ?
C1 N1 C6 C3 0.89(19) . . . . ?
C1 N2 C2 N3 -178.72(11) . . . . ?
C1 N2 C2 C3 1.67(18) . . . . ?
C9 C4 C5 S1 -179.71(10) . . . . ?
C9 C4 C5 C10 -0.8(2) . . . . ?
C13 C14 C15 S2 -1.26(15) . . . . ?
C13 C14 C15 C20 175.96(12) . . . . ?
C16 S2 C15 C14 0.83(11) . . . . ?
C16 S2 C15 C20 -176.76(11) . . . . ?
C16 N4 C11 N5 -0.45(19) . . . . ?
C16 N4 C11 C17 178.68(11) . . . . ?
C16 C13 C14 C15 1.16(16) . . . . ?
C16 C13 C14 C19 -178.13(11) . . . . ?
C11 N4 C16 S2 -177.00(9) . . . . ?
C11 N4 C16 C13 1.97(19) . . . . ?
C11 N5 C12 N6 -178.57(11) . . . . ?
C11 N5 C12 C13 1.96(18) . . . . ?
C24 C23 C26 S3 -1.45(14) . . . . ?
C24 C23 C26 N7 176.74(12) . . . . ?
C21 N7 C26 S3 177.59(9) . . . . ?
C21 N7 C26 C23 -0.43(18) . . . . ?
C21 N8 C22 N9 178.58(11) . . . . ?
C21 N8 C22 C23 -2.01(18) . . . . ?
C5 S1 C6 N1 177.96(11) . . . . ?
C5 S1 C6 C3 -0.83(10) . . . . ?
C14 C13 C16 S2 -0.54(14) . . . . ?
C14 C13 C16 N4 -179.60(12) . . . . ?
C15 S2 C16 N4 178.97(11) . . . . ?
C15 S2 C16 C13 -0.14(10) . . . . ?
C29 C24 C25 S3 177.04(10) . . . . ?
C29 C24 C25 C30 -2.8(2) . . . . ?
C25 S3 C26 N7 -177.24(11) . . . . ?
C25 S3 C26 C23 1.06(10) . . . . ?
C19 C14 C15 S2 178.04(10) . . . . ?
C19 C14 C15 C20 -4.7(2) . . . . ?

_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_9
_database_code_depnum_ccdc_archive 'CCDC 2402903'
loop_
_audit_author_name
_audit_author_address
'Deepak Chopra'
;IISER Bhopal
India
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H21 N3 O S'
_chemical_formula_sum            'C19 H21 N3 O S'
_chemical_formula_weight         339.45
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1073(11)
_cell_length_b                   13.0293(10)
_cell_length_c                   9.4999(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.478(3)
_cell_angle_gamma                90
_cell_volume                     1740.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9499
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.100
_cell_measurement_theta_min      2.131
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7457
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1828 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.7457.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            61428
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.100
_diffrn_reflns_theta_min         2.131
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3884
_reflns_number_total             5111
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.021
_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)+(0.0448P)²+0.7565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1110
_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 Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C9(H9), C11(H11), C10(H10)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46409(3) 0.64008(3) 0.50285(4) 0.02186(10) Uani 1 1 d . . . . .
O1 O 0.14954(7) 0.81443(8) 0.59648(11) 0.0225(2) Uani 1 1 d . . . . .
N2 N 0.24665(8) 0.58675(8) 0.80167(12) 0.0180(2) Uani 1 1 d . . . . .
N1 N 0.36032(8) 0.51550(8) 0.65579(12) 0.0187(2) Uani 1 1 d . . . . .
N3 N 0.20732(9) 0.75783(9) 0.81238(13) 0.0186(2) Uani 1 1 d . . . . .
C13 C 0.14800(10) 0.81748(10) 0.72506(14) 0.0176(3) Uani 1 1 d . . . . .
C3 C 0.33507(10) 0.70143(9) 0.66496(14) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.26433(10) 0.68087(10) 0.75752(14) 0.0167(3) Uani 1 1 d . . . . .
C7 C 0.27629(10) 0.40507(10) 0.80849(15) 0.0184(3) Uani 1 1 d . . . . .
C4 C 0.37629(10) 0.79401(10) 0.61201(15) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.29600(10) 0.50800(9) 0.75169(14) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.37804(10) 0.61150(10) 0.61688(14) 0.0178(3) Uani 1 1 d . . . . .
C14 C 0.07946(10) 0.88608(10) 0.79960(15) 0.0192(3) Uani 1 1 d . . . . .
C12 C 0.21355(11) 0.39479(11) 0.91439(15) 0.0219(3) Uani 1 1 d . . . . .
H12 H 0.182247 0.453547 0.947616 0.026 Uiso 1 1 calc R U . . .
C5 C 0.44483(10) 0.77134(10) 0.52327(15) 0.0208(3) Uani 1 1 d . . . . .
C8 C 0.32093(11) 0.31796(10) 0.75947(16) 0.0231(3) Uani 1 1 d . . . . .
H8 H 0.363903 0.324218 0.687774 0.028 Uiso 1 1 calc R U . . .
C18 C 0.35154(11) 0.90218(10) 0.65012(16) 0.0231(3) Uani 1 1 d . . . . .
H18A H 0.303638 0.929246 0.579490 0.035 Uiso 1 1 calc R U . . .
H18B H 0.408737 0.945020 0.652506 0.035 Uiso 1 1 calc R U . . .
H18C H 0.326099 0.902787 0.743201 0.035 Uiso 1 1 calc R U . . .
C9 C 0.30261(12) 0.22202(11) 0.81542(17) 0.0277(3) Uani 1 1 d . . . . .
H9 H 0.332408 0.162737 0.780873 0.033 Uiso 1 1 calc R U . . .
C11 C 0.19688(12) 0.29899(11) 0.97111(17) 0.0270(3) Uani 1 1 d . . . . .
H11 H 0.155069 0.292432 1.044285 0.032 Uiso 1 1 calc R U . . .
C15 C -0.00350(11) 0.81761(11) 0.83770(18) 0.0264(3) Uani 1 1 d . . . . .
H15A H -0.032496 0.784845 0.752002 0.040 Uiso 1 1 calc R U . . .
H15B H -0.051153 0.859626 0.880591 0.040 Uiso 1 1 calc R U . . .
H15C H 0.020261 0.764710 0.904798 0.040 Uiso 1 1 calc R U . . .
C19 C 0.50383(11) 0.84474(11) 0.44509(17) 0.0259(3) Uani 1 1 d . . . . .
H19A H 0.566294 0.852900 0.496651 0.039 Uiso 1 1 calc R U . . .
H19B H 0.471814 0.911469 0.437109 0.039 Uiso 1 1 calc R U . . .
H19C H 0.511879 0.817731 0.350478 0.039 Uiso 1 1 calc R U . . .
C10 C 0.24118(12) 0.21263(11) 0.92115(17) 0.0287(3) Uani 1 1 d . . . . .
H10 H 0.229249 0.147027 0.959676 0.034 Uiso 1 1 calc R U . . .
C16 C 0.12827(12) 0.93360(11) 0.93327(17) 0.0273(3) Uani 1 1 d . . . . .
H16A H 0.144092 0.879503 1.002843 0.041 Uiso 1 1 calc R U . . .
H16B H 0.085413 0.983339 0.972583 0.041 Uiso 1 1 calc R U . . .
H16C H 0.186634 0.968433 0.910130 0.041 Uiso 1 1 calc R U . . .
C17 C 0.04283(13) 0.97037(12) 0.69760(18) 0.0310(4) Uani 1 1 d . . . . .
H17A H 0.095771 1.014823 0.675791 0.046 Uiso 1 1 calc R U . . .
H17B H -0.005321 1.011206 0.741236 0.046 Uiso 1 1 calc R U . . .
H17C H 0.014541 0.939134 0.610337 0.046 Uiso 1 1 calc R U . . .
H3 H 0.1893(13) 0.7435(13) 0.896(2) 0.027(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.7295(13) . ?
S1 C5 1.7448(14) . ?
O1 C13 1.2241(16) . ?
N2 C2 1.3261(16) . ?
N2 C1 1.3470(16) . ?
N1 C1 1.3387(16) . ?
N1 C6 1.3335(16) . ?
N3 C13 1.3726(18) . ?
N3 C2 1.4104(16) . ?
N3 H3 0.872(18) . ?
C13 C14 1.5304(18) . ?
C3 C2 1.4064(18) . ?
C3 C4 1.4464(17) . ?
C3 C6 1.4115(17) . ?
C7 C1 1.4800(17) . ?
C7 C12 1.3974(19) . ?
C7 C8 1.3955(18) . ?
C4 C5 1.3638(19) . ?
C4 C18 1.5029(18) . ?
C14 C15 1.537(2) . ?
C14 C16 1.528(2) . ?
C14 C17 1.528(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.3869(19) . ?
C5 C19 1.5018(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3904(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.382(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C10 H10 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C5 91.05(6) . . ?
C2 N2 C1 118.54(11) . . ?
C6 N1 C1 114.14(11) . . ?
C13 N3 C2 121.17(11) . . ?
C13 N3 H3 117.7(12) . . ?
C2 N3 H3 113.5(12) . . ?
O1 C13 N3 121.82(12) . . ?
O1 C13 C14 122.80(13) . . ?
N3 C13 C14 115.37(11) . . ?
C2 C3 C4 134.46(12) . . ?
C2 C3 C6 112.83(11) . . ?
C6 C3 C4 112.66(11) . . ?
N2 C2 N3 114.45(11) . . ?
N2 C2 C3 122.28(11) . . ?
C3 C2 N3 123.27(11) . . ?
C12 C7 C1 119.80(12) . . ?
C8 C7 C1 120.85(12) . . ?
C8 C7 C12 119.34(12) . . ?
C3 C4 C18 126.23(12) . . ?
C5 C4 C3 110.98(11) . . ?
C5 C4 C18 122.77(12) . . ?
N2 C1 C7 116.41(11) . . ?
N1 C1 N2 125.50(12) . . ?
N1 C1 C7 118.09(11) . . ?
N1 C6 S1 122.11(10) . . ?
N1 C6 C3 126.47(12) . . ?
C3 C6 S1 111.36(10) . . ?
C13 C14 C15 106.86(11) . . ?
C16 C14 C13 111.18(12) . . ?
C16 C14 C15 109.97(12) . . ?
C16 C14 C17 110.13(12) . . ?
C17 C14 C13 108.73(11) . . ?
C17 C14 C15 109.91(13) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.14(13) . . ?
C11 C12 H12 119.9 . . ?
C4 C5 S1 113.90(10) . . ?
C4 C5 C19 127.93(13) . . ?
C19 C5 S1 118.16(10) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.10(13) . . ?
C9 C8 H8 120.0 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.20(14) . . ?
C10 C9 H9 119.9 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.14(14) . . ?
C10 C11 H11 119.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C10 C11 120.07(13) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C13 C14 C15 99.46(16) . . . . ?
O1 C13 C14 C16 -140.53(14) . . . . ?
O1 C13 C14 C17 -19.13(19) . . . . ?
N3 C13 C14 C15 -79.62(15) . . . . ?
N3 C13 C14 C16 40.39(16) . . . . ?
N3 C13 C14 C17 161.80(13) . . . . ?
C13 N3 C2 N2 -119.18(14) . . . . ?
C13 N3 C2 C3 61.56(19) . . . . ?
C3 C4 C5 S1 -1.24(17) . . . . ?
C3 C4 C5 C19 179.28(15) . . . . ?
C2 N2 C1 N1 -2.5(2) . . . . ?
C2 N2 C1 C7 177.69(13) . . . . ?
C2 N3 C13 O1 -8.1(2) . . . . ?
C2 N3 C13 C14 170.95(12) . . . . ?
C2 C3 C4 C5 179.55(16) . . . . ?
C2 C3 C4 C18 1.4(3) . . . . ?
C2 C3 C6 S1 179.72(11) . . . . ?
C2 C3 C6 N1 -3.1(2) . . . . ?
C7 C12 C11 C10 -1.1(2) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C4 C3 C2 N2 -172.25(15) . . . . ?
C4 C3 C2 N3 7.0(3) . . . . ?
C4 C3 C6 S1 -2.47(16) . . . . ?
C4 C3 C6 N1 174.68(14) . . . . ?
C1 N2 C2 N3 178.24(12) . . . . ?
C1 N2 C2 C3 -2.5(2) . . . . ?
C1 N1 C6 S1 175.77(11) . . . . ?
C1 N1 C6 C3 -1.1(2) . . . . ?
C1 C7 C12 C11 -178.08(14) . . . . ?
C1 C7 C8 C9 179.09(14) . . . . ?
C6 S1 C5 C4 -0.13(13) . . . . ?
C6 S1 C5 C19 179.41(13) . . . . ?
C6 N1 C1 N2 4.2(2) . . . . ?
C6 N1 C1 C7 -176.02(13) . . . . ?
C6 C3 C2 N2 4.9(2) . . . . ?
C6 C3 C2 N3 -175.88(13) . . . . ?
C6 C3 C4 C5 2.38(18) . . . . ?
C6 C3 C4 C18 -175.78(14) . . . . ?
C12 C7 C1 N2 -3.7(2) . . . . ?
C12 C7 C1 N1 176.48(14) . . . . ?
C12 C7 C8 C9 0.3(2) . . . . ?
C12 C11 C10 C9 0.5(3) . . . . ?
C5 S1 C6 N1 -175.80(13) . . . . ?
C5 S1 C6 C3 1.49(12) . . . . ?
C8 C7 C1 N2 177.48(14) . . . . ?
C8 C7 C1 N1 -2.3(2) . . . . ?
C8 C7 C12 C11 0.8(2) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C18 C4 C5 S1 176.99(12) . . . . ?
C18 C4 C5 C19 -2.5(3) . . . . ?

_olex2_submission_original_sample_id 9
_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_10
_database_code_depnum_ccdc_archive 'CCDC 2402904'
loop_
_audit_author_name
_audit_author_address
'Deepak Chopra'
;IISER Bhopal
India
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H20 F N3 O S'
_chemical_formula_sum            'C19 H20 F N3 O S'
_chemical_formula_weight         357.44
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   8.5839(3)
_cell_length_b                   19.2383(8)
_cell_length_c                   21.3179(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3520.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.060
_cell_measurement_theta_min      1.911
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9429
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.9429.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.633
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            93999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.060
_diffrn_reflns_theta_min         1.911
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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         0.944
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                9062
_reflns_number_total             10271
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 3880 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.029
_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)+(0.0414P)²+0.6988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0921
_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 Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C28(H28), C12(H12), C30(H30), C27(H27), C31(H31), C11(H11)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C15(H15A,H15B,
 H15C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C36(H36A,
 H36B,H36C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.20252(7) 0.98818(3) 0.25294(3) 0.02017(12) Uani 1 1 d . . . . .
S2 S 0.16802(7) 0.46676(3) 0.75243(3) 0.01999(12) Uani 1 1 d . . . . .
F2 F 0.4825(2) 0.88935(8) 0.63897(9) 0.0319(4) Uani 1 1 d . . . . .
F1 F 0.5673(2) 0.58066(8) 0.38221(9) 0.0314(4) Uani 1 1 d . . . . .
O1 O 0.30946(19) 1.06011(10) 0.48493(9) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.3340(2) 0.39849(11) 0.52286(9) 0.0254(4) Uani 1 1 d . . . . .
N3 N 0.5354(2) 1.01488(12) 0.44847(10) 0.0178(4) Uani 1 1 d . . . . .
N4 N 0.2816(2) 0.57884(11) 0.69287(9) 0.0177(4) Uani 1 1 d . . . . .
N6 N 0.5334(3) 0.46072(12) 0.56410(11) 0.0209(4) Uani 1 1 d . . . . .
N5 N 0.4557(2) 0.56426(11) 0.60667(10) 0.0183(4) Uani 1 1 d . . . . .
N1 N 0.3282(2) 0.88276(11) 0.31817(10) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.4873(2) 0.90602(11) 0.40753(9) 0.0175(4) Uani 1 1 d . . . . .
C2 C 0.4624(3) 0.97379(13) 0.40210(11) 0.0165(5) Uani 1 1 d . . . . .
C13 C 0.4517(3) 1.05531(12) 0.48916(11) 0.0153(4) Uani 1 1 d . . . . .
C4 C 0.3421(3) 1.07208(13) 0.33087(12) 0.0183(5) Uani 1 1 d . . . . .
C8 C 0.5526(3) 0.76379(14) 0.41935(12) 0.0216(5) Uani 1 1 d . . . . .
H8 H 0.594286 0.795444 0.449147 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3750(3) 1.00229(13) 0.35269(11) 0.0171(4) Uani 1 1 d . . . . .
C25 C 0.2750(3) 0.50948(13) 0.69590(11) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.4550(3) 0.78832(13) 0.37201(11) 0.0183(5) Uani 1 1 d . . . . .
C21 C 0.4442(3) 0.49555(13) 0.61012(11) 0.0181(5) Uani 1 1 d . . . . .
C32 C 0.4687(3) 0.41789(13) 0.51949(12) 0.0196(5) Uani 1 1 d . . . . .
C26 C 0.4000(3) 0.67917(13) 0.64398(11) 0.0177(5) Uani 1 1 d . . . . .
C9 C 0.5898(3) 0.69347(15) 0.42354(13) 0.0245(5) Uani 1 1 d . . . . .
H9 H 0.655825 0.676616 0.455907 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3560(3) 0.46235(13) 0.65678(12) 0.0180(5) Uani 1 1 d . . . . .
C20 C 0.3771(3) 0.60315(13) 0.64821(11) 0.0170(5) Uani 1 1 d . . . . .
C28 C 0.5341(3) 0.77783(15) 0.59957(12) 0.0236(5) Uani 1 1 d . . . . .
H28 H 0.606276 0.797040 0.570560 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4540(3) 0.81992(13) 0.64043(13) 0.0228(5) Uani 1 1 d . . . . .
C1 C 0.4213(3) 0.86330(13) 0.36548(11) 0.0171(5) Uani 1 1 d . . . . .
C23 C 0.3339(3) 0.39105(13) 0.67629(12) 0.0196(5) Uani 1 1 d . . . . .
C14 C 0.5446(3) 1.09349(13) 0.53949(11) 0.0175(5) Uani 1 1 d . . . . .
C10 C 0.5283(3) 0.64928(14) 0.37955(13) 0.0232(5) Uani 1 1 d . . . . .
C12 C 0.3930(3) 0.74054(14) 0.32936(12) 0.0250(6) Uani 1 1 d . . . . .
H12 H 0.324303 0.756476 0.297508 0.030 Uiso 1 1 calc R U . . .
C38 C 0.1800(3) 0.32224(14) 0.75894(14) 0.0258(5) Uani 1 1 d . . . . .
H38A H 0.253901 0.309838 0.792156 0.039 Uiso 1 1 calc R U . . .
H38B H 0.172347 0.283886 0.728842 0.039 Uiso 1 1 calc R U . . .
H38C H 0.077387 0.331064 0.777430 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3458(3) 0.79513(14) 0.68223(13) 0.0252(5) Uani 1 1 d . . . . .
H30 H 0.290752 0.825641 0.709382 0.030 Uiso 1 1 calc R U . . .
C27 C 0.5077(3) 0.70665(14) 0.60153(12) 0.0219(5) Uani 1 1 d . . . . .
H27 H 0.562794 0.676612 0.573984 0.026 Uiso 1 1 calc R U . . .
C33 C 0.5789(3) 0.39486(14) 0.46676(12) 0.0211(5) Uani 1 1 d . . . . .
C17 C 0.5858(3) 1.04121(15) 0.59128(12) 0.0247(6) Uani 1 1 d . . . . .
H17A H 0.490178 1.019594 0.607143 0.037 Uiso 1 1 calc R U . . .
H17B H 0.638875 1.065403 0.625622 0.037 Uiso 1 1 calc R U . . .
H17C H 0.654534 1.005248 0.574157 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4148(3) 0.32904(14) 0.64825(13) 0.0230(5) Uani 1 1 d . . . . .
H37A H 0.358562 0.313900 0.610647 0.035 Uiso 1 1 calc R U . . .
H37B H 0.416821 0.291115 0.678929 0.035 Uiso 1 1 calc R U . . .
H37C H 0.521744 0.341695 0.636894 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4412(3) 1.15069(14) 0.56716(12) 0.0235(5) Uani 1 1 d . . . . .
H15A H 0.409746 1.182811 0.533811 0.035 Uiso 1 1 calc R U . . .
H15B H 0.499458 1.176147 0.599343 0.035 Uiso 1 1 calc R U . . .
H15C H 0.348354 1.129706 0.586038 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4069(3) 1.13756(14) 0.35913(13) 0.0241(5) Uani 1 1 d . . . . .
H18A H 0.349467 1.148766 0.397555 0.036 Uiso 1 1 calc R U . . .
H18B H 0.396202 1.175839 0.329112 0.036 Uiso 1 1 calc R U . . .
H18C H 0.517265 1.130757 0.369162 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2357(3) 0.38630(13) 0.72592(12) 0.0204(5) Uani 1 1 d . . . . .
C31 C 0.3195(3) 0.72395(14) 0.68346(13) 0.0237(5) Uani 1 1 d . . . . .
H31 H 0.244956 0.705507 0.711891 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3091(3) 0.95129(13) 0.31324(11) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.2508(3) 1.07134(13) 0.27883(12) 0.0191(5) Uani 1 1 d . . . . .
C16 C 0.6929(3) 1.12551(15) 0.51205(13) 0.0244(5) Uani 1 1 d . . . . .
H16A H 0.764532 1.088385 0.499462 0.037 Uiso 1 1 calc R U . . .
H16B H 0.742977 1.154853 0.543758 0.037 Uiso 1 1 calc R U . . .
H16C H 0.666108 1.153796 0.475373 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4294(3) 0.67049(15) 0.33251(13) 0.0266(6) Uani 1 1 d . . . . .
H11 H 0.387634 0.638250 0.303235 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1913(3) 1.13171(14) 0.24130(12) 0.0246(6) Uani 1 1 d . . . . .
H19A H 0.268593 1.144510 0.209484 0.037 Uiso 1 1 calc R U . . .
H19B H 0.172978 1.171347 0.269206 0.037 Uiso 1 1 calc R U . . .
H19C H 0.093548 1.118704 0.220671 0.037 Uiso 1 1 calc R U . . .
C36 C 0.7252(3) 0.43968(16) 0.46119(14) 0.0283(6) Uani 1 1 d . . . . .
H36A H 0.695320 0.488705 0.457934 0.042 Uiso 1 1 calc R U . . .
H36B H 0.783633 0.426066 0.423650 0.042 Uiso 1 1 calc R U . . .
H36C H 0.790536 0.432997 0.498407 0.042 Uiso 1 1 calc R U . . .
C35 C 0.4898(4) 0.3989(2) 0.40441(13) 0.0373(8) Uani 1 1 d . . . . .
H35A H 0.394739 0.370910 0.407248 0.056 Uiso 1 1 calc R U . . .
H35B H 0.555699 0.381087 0.370499 0.056 Uiso 1 1 calc R U . . .
H35C H 0.462150 0.447403 0.395698 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6255(5) 0.31998(16) 0.48074(17) 0.0444(9) Uani 1 1 d . . . . .
H34A H 0.683760 0.318284 0.520251 0.067 Uiso 1 1 calc R U . . .
H34B H 0.691073 0.302322 0.446635 0.067 Uiso 1 1 calc R U . . .
H34C H 0.531752 0.291203 0.484309 0.067 Uiso 1 1 calc R U . . .
H3 H 0.617(4) 1.0006(18) 0.4578(17) 0.034(10) Uiso 1 1 d . . . . .
H6 H 0.606(5) 0.486(2) 0.5521(18) 0.045(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.730(3) . ?
S1 C5 1.743(3) . ?
S2 C25 1.724(3) . ?
S2 C24 1.747(3) . ?
F2 C29 1.358(3) . ?
F1 C10 1.363(3) . ?
O1 C13 1.228(3) . ?
O2 C32 1.217(3) . ?
N3 C2 1.412(3) . ?
N3 C13 1.369(3) . ?
N3 H3 0.78(4) . ?
N4 C25 1.337(3) . ?
N4 C20 1.340(3) . ?
N6 C21 1.413(3) . ?
N6 C32 1.375(3) . ?
N6 H6 0.83(4) . ?
N5 C21 1.328(3) . ?
N5 C20 1.341(3) . ?
N1 C1 1.340(3) . ?
N1 C6 1.333(3) . ?
N2 C2 1.326(3) . ?
N2 C1 1.341(3) . ?
C2 C3 1.405(3) . ?
C13 C14 1.525(3) . ?
C4 C3 1.449(4) . ?
C4 C18 1.503(4) . ?
C4 C5 1.358(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.394(3) . ?
C8 C9 1.393(4) . ?
C3 C6 1.411(3) . ?
C25 C22 1.415(3) . ?
C7 C1 1.478(3) . ?
C7 C12 1.398(4) . ?
C21 C22 1.404(4) . ?
C32 C33 1.535(3) . ?
C26 C20 1.478(3) . ?
C26 C27 1.398(3) . ?
C26 C31 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(4) . ?
C22 C23 1.446(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(4) . ?
C28 C27 1.389(4) . ?
C29 C30 1.373(4) . ?
C23 C37 1.504(4) . ?
C23 C24 1.356(4) . ?
C14 C17 1.535(4) . ?
C14 C15 1.532(3) . ?
C14 C16 1.531(4) . ?
C10 C11 1.376(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C24 1.498(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(4) . ?
C27 H27 0.9500 . ?
C33 C36 1.528(4) . ?
C33 C35 1.535(4) . ?
C33 C34 1.525(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31 0.9500 . ?
C5 C19 1.500(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 H11 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C5 90.88(12) . . ?
C25 S2 C24 91.10(12) . . ?
C2 N3 H3 112(3) . . ?
C13 N3 C2 121.9(2) . . ?
C13 N3 H3 121(3) . . ?
C25 N4 C20 114.1(2) . . ?
C21 N6 H6 111(3) . . ?
C32 N6 C21 123.0(2) . . ?
C32 N6 H6 116(3) . . ?
C21 N5 C20 118.8(2) . . ?
C6 N1 C1 114.1(2) . . ?
C2 N2 C1 118.4(2) . . ?
N2 C2 N3 114.7(2) . . ?
N2 C2 C3 122.4(2) . . ?
C3 C2 N3 122.9(2) . . ?
O1 C13 N3 121.2(2) . . ?
O1 C13 C14 122.4(2) . . ?
N3 C13 C14 116.4(2) . . ?
C3 C4 C18 125.1(2) . . ?
C5 C4 C3 111.4(2) . . ?
C5 C4 C18 123.3(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C2 C3 C4 135.0(2) . . ?
C2 C3 C6 112.9(2) . . ?
C6 C3 C4 112.0(2) . . ?
N4 C25 S2 122.17(18) . . ?
N4 C25 C22 126.2(2) . . ?
C22 C25 S2 111.61(19) . . ?
C8 C7 C1 121.1(2) . . ?
C8 C7 C12 118.5(2) . . ?
C12 C7 C1 120.4(2) . . ?
N5 C21 N6 113.2(2) . . ?
N5 C21 C22 122.2(2) . . ?
C22 C21 N6 124.6(2) . . ?
O2 C32 N6 121.8(2) . . ?
O2 C32 C33 122.7(2) . . ?
N6 C32 C33 115.5(2) . . ?
C27 C26 C20 120.1(2) . . ?
C31 C26 C20 120.7(2) . . ?
C31 C26 C27 119.1(2) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 H9 121.0 . . ?
C25 C22 C23 112.0(2) . . ?
C21 C22 C25 113.0(2) . . ?
C21 C22 C23 134.9(2) . . ?
N4 C20 N5 125.6(2) . . ?
N4 C20 C26 118.0(2) . . ?
N5 C20 C26 116.4(2) . . ?
C29 C28 H28 120.7 . . ?
C29 C28 C27 118.7(2) . . ?
C27 C28 H28 120.7 . . ?
F2 C29 C28 118.3(2) . . ?
F2 C29 C30 118.6(2) . . ?
C30 C29 C28 123.1(2) . . ?
N1 C1 N2 125.7(2) . . ?
N1 C1 C7 117.4(2) . . ?
N2 C1 C7 116.9(2) . . ?
C22 C23 C37 125.3(2) . . ?
C24 C23 C22 111.7(2) . . ?
C24 C23 C37 122.9(2) . . ?
C13 C14 C17 108.1(2) . . ?
C13 C14 C15 108.31(19) . . ?
C13 C14 C16 111.1(2) . . ?
C15 C14 C17 109.1(2) . . ?
C16 C14 C17 110.3(2) . . ?
C16 C14 C15 109.9(2) . . ?
F1 C10 C9 118.5(2) . . ?
F1 C10 C11 118.0(2) . . ?
C9 C10 C11 123.5(3) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.5(2) . . ?
C11 C12 H12 119.3 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 C38 H38A 109.5 . . ?
C24 C38 H38B 109.5 . . ?
C24 C38 H38C 109.5 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.7(2) . . ?
C31 C30 H30 121.1 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C32 C33 C35 108.2(2) . . ?
C36 C33 C32 113.6(2) . . ?
C36 C33 C35 108.3(2) . . ?
C34 C33 C32 107.0(2) . . ?
C34 C33 C36 109.4(2) . . ?
C34 C33 C35 110.4(3) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C37 H37A 109.5 . . ?
C23 C37 H37B 109.5 . . ?
C23 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C24 S2 113.5(2) . . ?
C23 C24 C38 128.4(2) . . ?
C38 C24 S2 118.1(2) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 C26 121.3(2) . . ?
C30 C31 H31 119.3 . . ?
N1 C6 S1 121.95(19) . . ?
N1 C6 C3 126.3(2) . . ?
C3 C6 S1 111.70(19) . . ?
C4 C5 S1 113.9(2) . . ?
C4 C5 C19 128.6(2) . . ?
C19 C5 S1 117.45(19) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C25 C22 C21 179.92(17) . . . . ?
S2 C25 C22 C23 -2.8(3) . . . . ?
F2 C29 C30 C31 -179.3(2) . . . . ?
F1 C10 C11 C12 -178.7(2) . . . . ?
O1 C13 C14 C17 101.8(3) . . . . ?
O1 C13 C14 C15 -16.2(3) . . . . ?
O1 C13 C14 C16 -137.0(2) . . . . ?
O2 C32 C33 C36 164.2(3) . . . . ?
O2 C32 C33 C35 44.0(4) . . . . ?
O2 C32 C33 C34 -74.9(3) . . . . ?
N3 C2 C3 C4 5.3(4) . . . . ?
N3 C2 C3 C6 -178.1(2) . . . . ?
N3 C13 C14 C17 -78.1(3) . . . . ?
N3 C13 C14 C15 163.8(2) . . . . ?
N3 C13 C14 C16 43.1(3) . . . . ?
N4 C25 C22 C21 -2.6(3) . . . . ?
N4 C25 C22 C23 174.7(2) . . . . ?
N6 C21 C22 C25 -178.6(2) . . . . ?
N6 C21 C22 C23 4.9(4) . . . . ?
N6 C32 C33 C36 -17.5(3) . . . . ?
N6 C32 C33 C35 -137.7(3) . . . . ?
N6 C32 C33 C34 103.4(3) . . . . ?
N5 C21 C22 C25 3.9(3) . . . . ?
N5 C21 C22 C23 -172.6(3) . . . . ?
N2 C2 C3 C4 -172.3(2) . . . . ?
N2 C2 C3 C6 4.2(3) . . . . ?
C2 N3 C13 O1 -3.7(4) . . . . ?
C2 N3 C13 C14 176.3(2) . . . . ?
C2 N2 C1 N1 -1.4(4) . . . . ?
C2 N2 C1 C7 178.4(2) . . . . ?
C2 C3 C6 S1 -179.95(17) . . . . ?
C2 C3 C6 N1 -2.6(3) . . . . ?
C13 N3 C2 N2 -118.4(3) . . . . ?
C13 N3 C2 C3 63.8(3) . . . . ?
C4 C3 C6 S1 -2.6(3) . . . . ?
C4 C3 C6 N1 174.8(2) . . . . ?
C8 C7 C1 N1 179.0(2) . . . . ?
C8 C7 C1 N2 -0.8(3) . . . . ?
C8 C7 C12 C11 -1.5(4) . . . . ?
C8 C9 C10 F1 178.2(2) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C3 C4 C5 S1 -0.9(3) . . . . ?
C3 C4 C5 C19 -179.4(2) . . . . ?
C25 S2 C24 C23 -0.4(2) . . . . ?
C25 S2 C24 C38 -180.0(2) . . . . ?
C25 N4 C20 N5 3.4(3) . . . . ?
C25 N4 C20 C26 -176.1(2) . . . . ?
C25 C22 C23 C37 -174.4(2) . . . . ?
C25 C22 C23 C24 2.5(3) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C7 C12 C11 C10 0.5(4) . . . . ?
C21 N6 C32 O2 -12.0(4) . . . . ?
C21 N6 C32 C33 169.8(2) . . . . ?
C21 N5 C20 N4 -2.2(4) . . . . ?
C21 N5 C20 C26 177.3(2) . . . . ?
C21 C22 C23 C37 2.1(4) . . . . ?
C21 C22 C23 C24 179.0(3) . . . . ?
C32 N6 C21 N5 -119.0(3) . . . . ?
C32 N6 C21 C22 63.3(4) . . . . ?
C9 C8 C7 C1 -177.0(2) . . . . ?
C9 C8 C7 C12 1.1(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C22 C23 C24 S2 -1.1(3) . . . . ?
C22 C23 C24 C38 178.4(2) . . . . ?
C20 N4 C25 S2 176.44(18) . . . . ?
C20 N4 C25 C22 -0.8(3) . . . . ?
C20 N5 C21 N6 -179.5(2) . . . . ?
C20 N5 C21 C22 -1.8(3) . . . . ?
C20 C26 C27 C28 -177.1(2) . . . . ?
C20 C26 C31 C30 176.6(2) . . . . ?
C28 C29 C30 C31 1.2(4) . . . . ?
C29 C28 C27 C26 0.7(4) . . . . ?
C29 C30 C31 C26 0.2(4) . . . . ?
C1 N1 C6 S1 176.33(18) . . . . ?
C1 N1 C6 C3 -0.8(4) . . . . ?
C1 N2 C2 N3 179.7(2) . . . . ?
C1 N2 C2 C3 -2.5(3) . . . . ?
C1 C7 C12 C11 176.5(2) . . . . ?
C12 C7 C1 N1 1.0(3) . . . . ?
C12 C7 C1 N2 -178.8(2) . . . . ?
C27 C26 C20 N4 174.9(2) . . . . ?
C27 C26 C20 N5 -4.6(3) . . . . ?
C27 C26 C31 C30 -1.0(4) . . . . ?
C27 C28 C29 F2 178.9(2) . . . . ?
C27 C28 C29 C30 -1.6(4) . . . . ?
C37 C23 C24 S2 175.90(19) . . . . ?
C37 C23 C24 C38 -4.6(4) . . . . ?
C18 C4 C3 C2 2.1(4) . . . . ?
C18 C4 C3 C6 -174.4(2) . . . . ?
C18 C4 C5 S1 175.9(2) . . . . ?
C18 C4 C5 C19 -2.7(4) . . . . ?
C24 S2 C25 N4 -175.8(2) . . . . ?
C24 S2 C25 C22 1.84(19) . . . . ?
C31 C26 C20 N4 -2.7(3) . . . . ?
C31 C26 C20 N5 177.7(2) . . . . ?
C31 C26 C27 C28 0.6(4) . . . . ?
C6 S1 C5 C4 -0.5(2) . . . . ?
C6 S1 C5 C19 178.2(2) . . . . ?
C6 N1 C1 N2 3.0(3) . . . . ?
C6 N1 C1 C7 -176.8(2) . . . . ?
C5 S1 C6 N1 -175.8(2) . . . . ?
C5 S1 C6 C3 1.76(19) . . . . ?
C5 C4 C3 C2 178.8(3) . . . . ?
C5 C4 C3 C6 2.2(3) . . . . ?

_olex2_submission_original_sample_id 10
_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_2
_database_code_depnum_ccdc_archive 'CCDC 2402896'
loop_
_audit_author_name
_audit_author_address
'Deepak Chopra'
;IISER Bhopal
India
;
_audit_update_record             
;
2025-01-18 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H11 N3 S'
_chemical_formula_sum            'C9 H11 N3 S'
_chemical_formula_weight         193.27
_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      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                   8.2226(5)
_cell_length_b                   7.7209(5)
_cell_length_c                   14.3343(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.293(3)
_cell_angle_gamma                90
_cell_volume                     907.47(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9111
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1257 before and 0.0885 after correction.
The Ratio of minimum to maximum transmission is 0.9111.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32694
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.131
_diffrn_reflns_theta_min         2.850
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2161
_reflns_number_total             2650
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.089
_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)+(0.0550P)²+0.2399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.41454(4) 0.85120(4) 0.64324(2) 0.01677(11) Uani 1 1 d . . . . .
N1 N 0.71860(13) 0.74047(15) 0.69916(8) 0.0160(2) Uani 1 1 d . . . . .
N2 N 0.88000(13) 0.60683(15) 0.58693(8) 0.0161(2) Uani 1 1 d . . . . .
N3 N 0.80634(15) 0.59163(17) 0.43015(8) 0.0186(2) Uani 1 1 d . . . . .
C3 C 0.61535(15) 0.71414(17) 0.53466(9) 0.0141(3) Uani 1 1 d . . . . .
C6 C 0.60350(15) 0.76195(16) 0.62774(9) 0.0146(3) Uani 1 1 d . . . . .
C2 C 0.76692(15) 0.63701(16) 0.51615(9) 0.0144(3) Uani 1 1 d . . . . .
C4 C 0.46890(16) 0.75041(17) 0.47611(9) 0.0155(3) Uani 1 1 d . . . . .
C1 C 0.85140(16) 0.66002(17) 0.67399(9) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.35251(16) 0.82466(18) 0.52578(9) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.44407(17) 0.70942(19) 0.37377(10) 0.0189(3) Uani 1 1 d . . . . .
H8A H 0.521316 0.776536 0.339466 0.028 Uiso 1 1 calc R U . . .
H8B H 0.332345 0.739449 0.350861 0.028 Uiso 1 1 calc R U . . .
H8C H 0.462340 0.585496 0.364095 0.028 Uiso 1 1 calc R U . . .
C9 C 0.18332(17) 0.8805(2) 0.49249(11) 0.0223(3) Uani 1 1 d . . . . .
H9A H 0.111750 0.778975 0.486803 0.034 Uiso 1 1 calc R U . . .
H9B H 0.185564 0.937043 0.431384 0.034 Uiso 1 1 calc R U . . .
H9C H 0.142099 0.962022 0.537522 0.034 Uiso 1 1 calc R U . . .
C7 C 0.98370(17) 0.6229(2) 0.74912(10) 0.0233(3) Uani 1 1 d . . . . .
H7A H 0.959334 0.682453 0.806826 0.035 Uiso 1 1 calc R U . . .
H7B H 1.088313 0.664229 0.729150 0.035 Uiso 1 1 calc R U . . .
H7C H 0.989903 0.497849 0.760479 0.035 Uiso 1 1 calc R U . . .
H3A H 0.898(2) 0.537(3) 0.4260(12) 0.029(5) Uiso 1 1 d . . . . .
H3B H 0.743(2) 0.615(2) 0.3823(15) 0.029(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.7291(13) . ?
S1 C5 1.7344(14) . ?
N1 C6 1.3514(17) . ?
N1 C1 1.3294(17) . ?
N2 C2 1.3443(18) . ?
N2 C1 1.3509(17) . ?
N3 C2 1.3443(17) . ?
N3 H3A 0.871(19) . ?
N3 H3B 0.85(2) . ?
C3 C6 1.3948(18) . ?
C3 C2 1.4241(17) . ?
C3 C4 1.4428(18) . ?
C4 C5 1.3614(18) . ?
C4 C8 1.4997(19) . ?
C1 C7 1.5000(19) . ?
C5 C9 1.4999(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C5 91.72(6) . . ?
C1 N1 C6 113.24(11) . . ?
C2 N2 C1 119.09(11) . . ?
C2 N3 H3A 117.3(12) . . ?
C2 N3 H3B 120.9(13) . . ?
H3A N3 H3B 121.8(17) . . ?
C6 C3 C2 114.44(12) . . ?
C6 C3 C4 112.96(11) . . ?
C2 C3 C4 132.59(12) . . ?
N1 C6 S1 122.46(10) . . ?
N1 C6 C3 126.66(12) . . ?
C3 C6 S1 110.86(10) . . ?
N2 C2 N3 116.51(12) . . ?
N2 C2 C3 119.82(12) . . ?
N3 C2 C3 123.66(12) . . ?
C3 C4 C8 125.08(12) . . ?
C5 C4 C3 111.48(12) . . ?
C5 C4 C8 123.43(12) . . ?
N1 C1 N2 126.59(12) . . ?
N1 C1 C7 117.42(12) . . ?
N2 C1 C7 115.99(12) . . ?
C4 C5 S1 112.97(10) . . ?
C4 C5 C9 128.77(13) . . ?
C9 C5 S1 118.24(10) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 C5 S1 -0.47(15) . . . . ?
C3 C4 C5 C9 -179.22(13) . . . . ?
C6 S1 C5 C4 0.32(11) . . . . ?
C6 S1 C5 C9 179.22(11) . . . . ?
C6 N1 C1 N2 2.3(2) . . . . ?
C6 N1 C1 C7 -177.42(12) . . . . ?
C6 C3 C2 N2 3.84(18) . . . . ?
C6 C3 C2 N3 -175.83(12) . . . . ?
C6 C3 C4 C5 0.41(17) . . . . ?
C6 C3 C4 C8 -178.45(12) . . . . ?
C2 N2 C1 N1 0.7(2) . . . . ?
C2 N2 C1 C7 -179.55(12) . . . . ?
C2 C3 C6 S1 -179.15(9) . . . . ?
C2 C3 C6 N1 -0.7(2) . . . . ?
C2 C3 C4 C5 179.15(13) . . . . ?
C2 C3 C4 C8 0.3(2) . . . . ?
C4 C3 C6 S1 -0.17(14) . . . . ?
C4 C3 C6 N1 178.29(12) . . . . ?
C4 C3 C2 N2 -174.88(13) . . . . ?
C4 C3 C2 N3 5.5(2) . . . . ?
C1 N1 C6 S1 176.07(10) . . . . ?
C1 N1 C6 C3 -2.22(19) . . . . ?
C1 N2 C2 N3 175.74(12) . . . . ?
C1 N2 C2 C3 -3.95(19) . . . . ?
C5 S1 C6 N1 -178.61(11) . . . . ?
C5 S1 C6 C3 -0.07(10) . . . . ?
C8 C4 C5 S1 178.41(10) . . . . ?
C8 C4 C5 C9 -0.3(2) . . . . ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 2402899'
loop_
_audit_author_name
_audit_author_address
'Deepak Chopra'
;IISER Bhopal
India
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 N3 S'
_chemical_formula_sum            'C15 H15 N3 S'
_chemical_formula_weight         269.36
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7760(7)
_cell_length_b                   8.2126(7)
_cell_length_c                   10.8516(10)
_cell_angle_alpha                86.364(3)
_cell_angle_beta                 69.904(3)
_cell_angle_gamma                88.495(3)
_cell_volume                     649.49(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8992
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.023
_cell_measurement_theta_min      3.746
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1423 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.9506.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53844
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.110
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.988
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3608
_reflns_number_total             3783
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3783
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.076
_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)+(0.0519P)²+0.2885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C9(H9), C12(H12), C11(H11), C10(H10)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.64324(4) 0.35126(3) 0.74178(3) 0.01706(9) Uani 1 1 d . . . . .
N1 N 0.46679(13) 0.63789(12) 0.80605(9) 0.01619(18) Uani 1 1 d . . . . .
N2 N 0.49170(13) 0.84811(11) 0.63823(9) 0.01598(18) Uani 1 1 d . . . . .
N3 N 0.65110(14) 0.82042(12) 0.41948(10) 0.01876(19) Uani 1 1 d . . . . .
C3 C 0.64949(14) 0.59470(13) 0.57677(10) 0.01417(19) Uani 1 1 d . . . . .
C4 C 0.76306(14) 0.46956(13) 0.49950(10) 0.01443(19) Uani 1 1 d . . . . .
C5 C 0.77049(15) 0.33312(13) 0.57578(11) 0.0161(2) Uani 1 1 d . . . . .
C1 C 0.43248(14) 0.78614(13) 0.76342(11) 0.0154(2) Uani 1 1 d . . . . .
C6 C 0.57639(14) 0.54738(13) 0.71054(10) 0.01466(19) Uani 1 1 d . . . . .
C8 C 0.11064(15) 0.84634(13) 0.89748(10) 0.0161(2) Uani 1 1 d . . . . .
C2 C 0.59724(14) 0.75359(13) 0.54354(10) 0.0149(2) Uani 1 1 d . . . . .
C13 C 0.00787(16) 0.91501(14) 0.82426(11) 0.0192(2) Uani 1 1 d . . . . .
H13 H 0.060254 0.997157 0.756915 0.023 Uiso 1 1 calc R U . . .
C9 C 0.03094(16) 0.72744(14) 0.99672(11) 0.0195(2) Uani 1 1 d . . . . .
H9 H 0.098901 0.680563 1.048078 0.023 Uiso 1 1 calc R U . . .
C7 C 0.30896(15) 0.89355(14) 0.86572(11) 0.0180(2) Uani 1 1 d . . . . .
H7A H 0.326400 1.009148 0.832373 0.022 Uiso 1 1 calc R U . . .
H7B H 0.341262 0.881645 0.946493 0.022 Uiso 1 1 calc R U . . .
C12 C -0.17070(17) 0.86424(16) 0.84899(12) 0.0216(2) Uani 1 1 d . . . . .
H12 H -0.239599 0.911816 0.798568 0.026 Uiso 1 1 calc R U . . .
C15 C 0.86970(17) 0.17608(14) 0.53572(12) 0.0214(2) Uani 1 1 d . . . . .
H15A H 0.940357 0.145844 0.593145 0.032 Uiso 1 1 calc R U . . .
H15B H 0.952836 0.189295 0.444465 0.032 Uiso 1 1 calc R U . . .
H15C H 0.780922 0.090164 0.543281 0.032 Uiso 1 1 calc R U . . .
C11 C -0.24865(16) 0.74413(15) 0.94726(12) 0.0214(2) Uani 1 1 d . . . . .
H11 H -0.370141 0.708453 0.963633 0.026 Uiso 1 1 calc R U . . .
C14 C 0.86049(16) 0.48606(14) 0.35365(11) 0.0185(2) Uani 1 1 d . . . . .
H14A H 0.770350 0.492515 0.308789 0.028 Uiso 1 1 calc R U . . .
H14B H 0.940145 0.391018 0.325702 0.028 Uiso 1 1 calc R U . . .
H14C H 0.934611 0.585418 0.331209 0.028 Uiso 1 1 calc R U . . .
C10 C -0.14751(17) 0.67690(15) 1.02112(11) 0.0213(2) Uani 1 1 d . . . . .
H10 H -0.200599 0.595566 1.089016 0.026 Uiso 1 1 calc R U . . .
H3A H 0.601(3) 0.908(2) 0.4090(18) 0.033(5) Uiso 1 1 d . . . . .
H3B H 0.699(3) 0.756(2) 0.3564(19) 0.033(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.7457(11) . ?
S1 C6 1.7283(11) . ?
N1 C1 1.3281(14) . ?
N1 C6 1.3456(13) . ?
N2 C1 1.3459(14) . ?
N2 C2 1.3491(14) . ?
N3 C2 1.3491(14) . ?
N3 H3A 0.83(2) . ?
N3 H3B 0.864(19) . ?
C3 C4 1.4464(14) . ?
C3 C6 1.3980(14) . ?
C3 C2 1.4181(14) . ?
C4 C5 1.3623(15) . ?
C4 C14 1.5005(15) . ?
C5 C15 1.4953(15) . ?
C1 C7 1.5100(15) . ?
C8 C13 1.3942(15) . ?
C8 C9 1.3918(16) . ?
C8 C7 1.5154(15) . ?
C13 H13 0.9500 . ?
C13 C12 1.3907(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3899(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3897(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.3857(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C5 91.41(5) . . ?
C1 N1 C6 113.73(9) . . ?
C1 N2 C2 118.57(9) . . ?
C2 N3 H3A 115.7(13) . . ?
C2 N3 H3B 117.4(13) . . ?
H3A N3 H3B 122.4(18) . . ?
C6 C3 C4 112.79(9) . . ?
C6 C3 C2 114.37(9) . . ?
C2 C3 C4 132.83(10) . . ?
C3 C4 C14 124.75(9) . . ?
C5 C4 C3 111.46(9) . . ?
C5 C4 C14 123.78(10) . . ?
C4 C5 S1 113.03(8) . . ?
C4 C5 C15 128.90(10) . . ?
C15 C5 S1 118.07(8) . . ?
N1 C1 N2 126.69(10) . . ?
N1 C1 C7 116.37(10) . . ?
N2 C1 C7 116.91(10) . . ?
N1 C6 S1 122.42(8) . . ?
N1 C6 C3 126.28(10) . . ?
C3 C6 S1 111.30(8) . . ?
C13 C8 C7 120.85(10) . . ?
C9 C8 C13 118.92(10) . . ?
C9 C8 C7 120.15(10) . . ?
N2 C2 C3 120.29(10) . . ?
N3 C2 N2 116.33(10) . . ?
N3 C2 C3 123.36(10) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.55(11) . . ?
C12 C13 H13 119.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.37(11) . . ?
C10 C9 H9 119.8 . . ?
C1 C7 C8 110.09(9) . . ?
C1 C7 H7A 109.6 . . ?
C1 C7 H7B 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.20(11) . . ?
C11 C12 H12 119.9 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.38(11) . . ?
C10 C11 H11 120.3 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.57(11) . . ?
C11 C10 H10 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C7 C8 -79.04(12) . . . . ?
N2 C1 C7 C8 98.93(11) . . . . ?
C3 C4 C5 S1 -0.37(12) . . . . ?
C3 C4 C5 C15 179.28(11) . . . . ?
C4 C3 C6 S1 -0.68(12) . . . . ?
C4 C3 C6 N1 179.72(10) . . . . ?
C4 C3 C2 N2 -178.02(10) . . . . ?
C4 C3 C2 N3 0.44(19) . . . . ?
C5 S1 C6 N1 -179.98(9) . . . . ?
C5 S1 C6 C3 0.40(8) . . . . ?
C1 N1 C6 S1 179.13(8) . . . . ?
C1 N1 C6 C3 -1.31(16) . . . . ?
C1 N2 C2 N3 179.15(10) . . . . ?
C1 N2 C2 C3 -2.28(15) . . . . ?
C6 S1 C5 C4 -0.01(9) . . . . ?
C6 S1 C5 C15 -179.70(9) . . . . ?
C6 N1 C1 N2 1.81(16) . . . . ?
C6 N1 C1 C7 179.54(9) . . . . ?
C6 C3 C4 C5 0.67(13) . . . . ?
C6 C3 C4 C14 -179.57(10) . . . . ?
C6 C3 C2 N2 2.60(15) . . . . ?
C6 C3 C2 N3 -178.93(10) . . . . ?
C8 C13 C12 C11 -0.02(18) . . . . ?
C8 C9 C10 C11 -0.08(18) . . . . ?
C2 N2 C1 N1 -0.06(17) . . . . ?
C2 N2 C1 C7 -177.78(9) . . . . ?
C2 C3 C4 C5 -178.71(11) . . . . ?
C2 C3 C4 C14 1.05(18) . . . . ?
C2 C3 C6 S1 178.83(7) . . . . ?
C2 C3 C6 N1 -0.78(16) . . . . ?
C13 C8 C9 C10 0.75(16) . . . . ?
C13 C8 C7 C1 -87.71(12) . . . . ?
C13 C12 C11 C10 0.70(18) . . . . ?
C9 C8 C13 C12 -0.71(16) . . . . ?
C9 C8 C7 C1 89.22(12) . . . . ?
C7 C8 C13 C12 176.26(10) . . . . ?
C7 C8 C9 C10 -176.23(10) . . . . ?
C12 C11 C10 C9 -0.65(18) . . . . ?
C14 C4 C5 S1 179.87(8) . . . . ?
C14 C4 C5 C15 -0.48(18) . . . . ?

_olex2_submission_original_sample_id 6
_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_7
_database_code_depnum_ccdc_archive 'CCDC 2402902'
loop_
_audit_author_name
_audit_author_address
'Deepak Chopra'
;IISER Bhopal
India
;
_audit_update_record             
;
2025-01-18 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H17 N3 S'
_chemical_formula_sum            'C16 H17 N3 S'
_chemical_formula_weight         283.38
_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      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                   11.2278(5)
_cell_length_b                   9.7330(4)
_cell_length_c                   13.8833(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.469(2)
_cell_angle_gamma                90
_cell_volume                     1421.38(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.7238
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1087 before and 0.0937 after correction.
The Ratio of minimum to maximum transmission is 0.8281.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.070
_diffrn_reflns_theta_min         2.614
_diffrn_ambient_temperature      100.00
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3142
_reflns_number_total             4169
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.146
_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)+(0.0837P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1420
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C13(H13), C12(H12)
2.c Fitted hexagon refined as free rotating group:
 C11(C10,C9,C8,C13,C12)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.34836(4) 0.07561(4) 0.28296(3) 0.02038(13) Uani 1 1 d . . . . .
N1 N 0.15955(12) 0.25431(13) 0.27021(10) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.07502(12) 0.39562(13) 0.12014(9) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.12247(14) 0.36734(16) -0.02590(10) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.34506(15) 0.16964(16) 0.10694(11) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.24207(14) 0.23740(15) 0.12863(11) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.14698(14) 0.33258(15) 0.07302(11) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.08624(14) 0.35501(15) 0.21574(11) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.40914(15) 0.07991(16) 0.18323(11) 0.0199(3) Uani 1 1 d . . . . .
C6 C 0.23625(14) 0.19972(16) 0.22413(11) 0.0174(3) Uani 1 1 d . . . . .
C7 C 0.01331(15) 0.43588(16) 0.26876(12) 0.0199(3) Uani 1 1 d . . . . .
H7A H -0.023538 0.372450 0.306594 0.024 Uiso 1 1 calc R U . . .
H7B H -0.057461 0.485172 0.216875 0.024 Uiso 1 1 calc R U . . .
C15 C 0.38072(16) 0.19658(19) 0.01469(12) 0.0260(4) Uani 1 1 d . . . . .
H15A H 0.317658 0.154510 -0.045920 0.039 Uiso 1 1 calc R U . . .
H15B H 0.464633 0.156993 0.025372 0.039 Uiso 1 1 calc R U . . .
H15C H 0.383282 0.295915 0.004066 0.039 Uiso 1 1 calc R U . . .
C16 C 0.51784(16) -0.01350(18) 0.18914(13) 0.0263(4) Uani 1 1 d . . . . .
H16A H 0.559079 -0.044948 0.260140 0.039 Uiso 1 1 calc R U . . .
H16B H 0.579581 0.036432 0.166988 0.039 Uiso 1 1 calc R U . . .
H16C H 0.485844 -0.092969 0.144165 0.039 Uiso 1 1 calc R U . . .
C11 C 0.24862(10) 0.73258(10) 0.48107(9) 0.0386(5) Uani 1 1 d G . . . .
C10 C 0.18649(12) 0.63067(12) 0.51550(6) 0.0357(5) Uani 1 1 d G . . . .
H10 H 0.194819 0.627040 0.585942 0.043 Uiso 1 1 calc R U . . .
C9 C 0.11217(11) 0.53408(10) 0.44686(8) 0.0265(4) Uani 1 1 d G . . . .
H9 H 0.069703 0.464436 0.470389 0.032 Uiso 1 1 calc R U . . .
C8 C 0.09998(9) 0.53940(10) 0.34379(7) 0.0201(3) Uani 1 1 d G . . . .
C13 C 0.16210(11) 0.64130(11) 0.30935(7) 0.0262(4) Uani 1 1 d G . . . .
H13 H 0.153773 0.644936 0.238910 0.031 Uiso 1 1 calc R U . . .
C12 C 0.23643(11) 0.73789(10) 0.37799(9) 0.0347(4) Uani 1 1 d G . . . .
H12 H 0.278889 0.807542 0.354462 0.042 Uiso 1 1 calc R U . . .
H3A H 0.0665(19) 0.428(2) -0.0464(15) 0.025(5) Uiso 1 1 d . . . . .
H3B H 0.1527(18) 0.324(2) -0.0642(14) 0.025(5) Uiso 1 1 d . . . . .
C14 C 0.3246(3) 0.8430(3) 0.5558(2) 0.0607(9) Uani 1 1 d . . . . .
H14A H 0.282(3) 0.918(4) 0.553(3) 0.103(12) Uiso 1 1 d . . . . .
H14B H 0.362(3) 0.808(4) 0.638(3) 0.106(11) Uiso 1 1 d . . . . .
H14C H 0.394(3) 0.862(4) 0.550(3) 0.096(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.7451(16) . ?
S1 C6 1.7297(15) . ?
N1 C1 1.3321(19) . ?
N1 C6 1.348(2) . ?
N2 C2 1.352(2) . ?
N2 C1 1.3479(19) . ?
N3 C2 1.3461(19) . ?
N3 H3A 0.84(2) . ?
N3 H3B 0.84(2) . ?
C4 C3 1.451(2) . ?
C4 C5 1.367(2) . ?
C4 C15 1.493(2) . ?
C3 C2 1.420(2) . ?
C3 C6 1.399(2) . ?
C1 C7 1.501(2) . ?
C5 C16 1.501(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5291(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C11 C14 1.529(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C14 H14A 0.87(4) . ?
C14 H14B 1.13(4) . ?
C14 H14C 0.83(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C5 91.75(7) . . ?
C1 N1 C6 113.02(13) . . ?
C1 N2 C2 118.53(13) . . ?
C2 N3 H3A 112.7(13) . . ?
C2 N3 H3B 122.7(13) . . ?
H3A N3 H3B 124.0(19) . . ?
C3 C4 C15 124.78(14) . . ?
C5 C4 C3 111.79(13) . . ?
C5 C4 C15 123.40(15) . . ?
C2 C3 C4 133.28(14) . . ?
C6 C3 C4 112.47(13) . . ?
C6 C3 C2 114.26(13) . . ?
N2 C2 C3 119.72(13) . . ?
N3 C2 N2 115.86(14) . . ?
N3 C2 C3 124.41(14) . . ?
N1 C1 N2 126.95(14) . . ?
N1 C1 C7 116.24(13) . . ?
N2 C1 C7 116.74(13) . . ?
C4 C5 S1 112.59(12) . . ?
C4 C5 C16 128.82(15) . . ?
C16 C5 S1 118.57(12) . . ?
N1 C6 S1 122.09(11) . . ?
N1 C6 C3 126.55(14) . . ?
C3 C6 S1 111.29(11) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 C8 110.68(12) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 119.75(17) . . ?
C12 C11 C14 120.17(17) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C7 119.13(9) . . ?
C13 C8 C7 120.82(9) . . ?
C13 C8 C9 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C14 H14A 114(2) . . ?
C11 C14 H14B 113.3(18) . . ?
C11 C14 H14C 114(3) . . ?
H14A C14 H14B 107(3) . . ?
H14A C14 H14C 109(3) . . ?
H14B C14 H14C 98(3) . . ?

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 C1 C7 C8 77.77(16) . . . . ?
N2 C1 C7 C8 -99.41(14) . . . . ?
C4 C3 C2 N2 -169.32(15) . . . . ?
C4 C3 C2 N3 10.0(3) . . . . ?
C4 C3 C6 S1 -3.68(16) . . . . ?
C4 C3 C6 N1 173.26(14) . . . . ?
C3 C4 C5 S1 -0.44(17) . . . . ?
C3 C4 C5 C16 177.68(15) . . . . ?
C2 N2 C1 N1 -2.1(2) . . . . ?
C2 N2 C1 C7 174.78(13) . . . . ?
C2 C3 C6 S1 176.10(11) . . . . ?
C2 C3 C6 N1 -7.0(2) . . . . ?
C1 N1 C6 S1 175.47(11) . . . . ?
C1 N1 C6 C3 -1.2(2) . . . . ?
C1 N2 C2 N3 173.42(14) . . . . ?
C1 N2 C2 C3 -7.2(2) . . . . ?
C1 C7 C8 C9 -122.50(11) . . . . ?
C1 C7 C8 C13 60.08(14) . . . . ?
C5 S1 C6 N1 -174.19(13) . . . . ?
C5 S1 C6 C3 2.90(12) . . . . ?
C5 C4 C3 C2 -177.06(16) . . . . ?
C5 C4 C3 C6 2.66(18) . . . . ?
C6 S1 C5 C4 -1.40(12) . . . . ?
C6 S1 C5 C16 -179.73(13) . . . . ?
C6 N1 C1 N2 6.2(2) . . . . ?
C6 N1 C1 C7 -170.70(13) . . . . ?
C6 C3 C2 N2 11.0(2) . . . . ?
C6 C3 C2 N3 -169.67(14) . . . . ?
C7 C8 C13 C12 177.40(11) . . . . ?
C15 C4 C3 C2 4.8(3) . . . . ?
C15 C4 C3 C6 -175.49(14) . . . . ?
C15 C4 C5 S1 177.74(12) . . . . ?
C15 C4 C5 C16 -4.1(3) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C9 C8 C7 -177.44(11) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C14 C11 C10 C9 176.84(15) . . . . ?
C14 C11 C12 C13 -176.82(15) . . . . ?

_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_11
_database_code_depnum_ccdc_archive 'CCDC 2402900'
loop_
_audit_author_name
_audit_author_address
'Deepak Chopra'
;IISER Bhopal
India
;
_audit_update_record             
;
2025-01-18 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N3 O4 S3'
_chemical_formula_sum            'C26 H21 N3 O4 S3'
_chemical_formula_weight         535.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.9149(12)
_cell_length_b                   9.8296(6)
_cell_length_c                   16.9361(12)
_cell_angle_alpha                90
_cell_angle_beta                 118.803(3)
_cell_angle_gamma                90
_cell_volume                     2467.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.8945
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1383 before and 0.1038 after correction.
The Ratio of minimum to maximum transmission is 0.9100.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45875
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.691
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4347
_reflns_number_total             6379
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.055
_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)+(0.0566P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1269
_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 Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C8(H8), C16(H16), C14(H14), C24(H24), C20(H20), C15(H15),
 C21(H21), C11(H11), C22(H22), C17(H17), C10(H10), C9(H9), C23(H23)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.13426(4) 0.57979(5) 0.19993(4) 0.01781(14) Uani 1 1 d . . . . .
S2 S 0.17099(4) 0.40205(5) 0.35628(4) 0.01801(14) Uani 1 1 d . . . . .
S1 S 0.45401(4) 0.83785(5) 0.51653(4) 0.02224(15) Uani 1 1 d . . . . .
O3 O 0.05381(10) 0.63325(16) 0.19453(11) 0.0261(4) Uani 1 1 d . . . . .
O4 O 0.19252(10) 0.66640(15) 0.18294(11) 0.0219(4) Uani 1 1 d . . . . .
O1 O 0.07635(10) 0.41789(16) 0.32231(11) 0.0247(4) Uani 1 1 d . . . . .
O2 O 0.23298(11) 0.41787(16) 0.45007(10) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.34887(11) 0.49340(17) 0.32796(12) 0.0146(4) Uani 1 1 d . . . . .
N1 N 0.47565(12) 0.62853(18) 0.42633(12) 0.0160(4) Uani 1 1 d . . . . .
N3 N 0.20209(11) 0.52453(17) 0.30694(12) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.29626(14) 0.5654(2) 0.35001(14) 0.0150(4) Uani 1 1 d . . . . .
C1 C 0.43740(14) 0.5275(2) 0.36689(14) 0.0146(4) Uani 1 1 d . . . . .
C7 C 0.49436(14) 0.4493(2) 0.33920(14) 0.0159(4) Uani 1 1 d . . . . .
C3 C 0.32619(14) 0.6752(2) 0.40933(14) 0.0161(4) Uani 1 1 d . . . . .
C19 C 0.10845(15) 0.4340(2) 0.13254(14) 0.0177(5) Uani 1 1 d . . . . .
C6 C 0.41997(14) 0.6994(2) 0.44498(14) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.58734(14) 0.4725(2) 0.38076(15) 0.0193(5) Uani 1 1 d . . . . .
H12 H 0.614156 0.536648 0.428412 0.023 Uiso 1 1 calc R U . . .
C18 C 0.27966(15) 0.2027(2) 0.34828(16) 0.0222(5) Uani 1 1 d . . . . .
H18 H 0.329171 0.258421 0.387011 0.027 Uiso 1 1 calc R U . . .
C8 C 0.45666(15) 0.3544(2) 0.26995(16) 0.0202(5) Uani 1 1 d . . . . .
H8 H 0.393730 0.336524 0.241968 0.024 Uiso 1 1 calc R U . . .
C16 C 0.22062(16) -0.0035(2) 0.26295(17) 0.0272(6) Uani 1 1 d . . . . .
H16 H 0.230793 -0.088302 0.242427 0.033 Uiso 1 1 calc R U . . .
C13 C 0.19097(14) 0.2442(2) 0.32025(15) 0.0188(5) Uani 1 1 d . . . . .
C14 C 0.11757(15) 0.1621(2) 0.26565(16) 0.0210(5) Uani 1 1 d . . . . .
H14 H 0.057780 0.191150 0.248014 0.025 Uiso 1 1 calc R U . . .
C24 C 0.17774(16) 0.3680(2) 0.12564(16) 0.0228(5) Uani 1 1 d . . . . .
H24 H 0.238159 0.399299 0.159177 0.027 Uiso 1 1 calc R U . . .
C20 C 0.02017(15) 0.3889(2) 0.08537(15) 0.0230(5) Uani 1 1 d . . . . .
H20 H -0.026421 0.433817 0.091301 0.028 Uiso 1 1 calc R U . . .
C15 C 0.13317(16) 0.0374(2) 0.23748(16) 0.0248(5) Uani 1 1 d . . . . .
H15 H 0.083868 -0.020073 0.200672 0.030 Uiso 1 1 calc R U . . .
C21 C 0.00096(17) 0.2767(3) 0.02919(17) 0.0286(6) Uani 1 1 d . . . . .
H21 H -0.059175 0.243894 -0.003530 0.034 Uiso 1 1 calc R U . . .
C4 C 0.28440(16) 0.7698(2) 0.44259(16) 0.0212(5) Uani 1 1 d . . . . .
C5 C 0.34482(16) 0.8614(2) 0.49981(16) 0.0233(5) Uani 1 1 d . . . . .
C11 C 0.64068(16) 0.4024(2) 0.35293(17) 0.0245(5) Uani 1 1 d . . . . .
H11 H 0.703950 0.417645 0.382066 0.029 Uiso 1 1 calc R U . . .
C22 C 0.06921(18) 0.2129(3) 0.02093(17) 0.0316(6) Uani 1 1 d . . . . .
H22 H 0.055346 0.137720 -0.018812 0.038 Uiso 1 1 calc R U . . .
C17 C 0.29381(16) 0.0785(2) 0.31838(18) 0.0269(6) Uani 1 1 d . . . . .
H17 H 0.353477 0.049190 0.335691 0.032 Uiso 1 1 calc R U . . .
C10 C 0.60157(16) 0.3099(2) 0.28241(17) 0.0272(6) Uani 1 1 d . . . . .
H10 H 0.637894 0.263342 0.262395 0.033 Uiso 1 1 calc R U . . .
C25 C 0.18681(16) 0.7683(2) 0.41904(18) 0.0285(6) Uani 1 1 d . . . . .
H25A H 0.149135 0.780155 0.353864 0.043 Uiso 1 1 calc R U . . .
H25B H 0.175089 0.842509 0.450634 0.043 Uiso 1 1 calc R U . . .
H25C H 0.172435 0.681095 0.437239 0.043 Uiso 1 1 calc R U . . .
C9 C 0.50954(16) 0.2856(2) 0.24125(17) 0.0261(5) Uani 1 1 d . . . . .
H9 H 0.482811 0.221683 0.193395 0.031 Uiso 1 1 calc R U . . .
C23 C 0.15777(17) 0.2570(3) 0.06976(17) 0.0303(6) Uani 1 1 d . . . . .
H23 H 0.204420 0.210716 0.064657 0.036 Uiso 1 1 calc R U . . .
C26 C 0.32947(19) 0.9763(3) 0.54929(19) 0.0351(6) Uani 1 1 d . . . . .
H26A H 0.317706 0.939400 0.596388 0.053 Uiso 1 1 calc R U . . .
H26B H 0.277483 1.030185 0.506939 0.053 Uiso 1 1 calc R U . . .
H26C H 0.383202 1.034335 0.576844 0.053 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
S3 O3 1.4199(16) . ?
S3 O4 1.4325(16) . ?
S3 N3 1.7007(18) . ?
S3 C19 1.752(2) . ?
S2 O1 1.4249(16) . ?
S2 O2 1.4289(16) . ?
S2 N3 1.6877(18) . ?
S2 C13 1.759(2) . ?
S1 C6 1.726(2) . ?
S1 C5 1.744(2) . ?
N2 C2 1.324(3) . ?
N2 C1 1.356(3) . ?
N1 C1 1.338(3) . ?
N1 C6 1.326(3) . ?
N3 C2 1.453(3) . ?
C2 C3 1.393(3) . ?
C1 C7 1.474(3) . ?
C7 C12 1.398(3) . ?
C7 C8 1.390(3) . ?
C3 C6 1.419(3) . ?
C3 C4 1.437(3) . ?
C19 C24 1.393(3) . ?
C19 C20 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C13 1.399(3) . ?
C18 C17 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(3) . ?
C16 C17 1.394(3) . ?
C13 C14 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.376(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.379(4) . ?
C4 C5 1.356(3) . ?
C4 C25 1.500(3) . ?
C5 C26 1.502(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C17 H17 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C9 H9 0.9500 . ?
C23 H23 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
O3 S3 O4 119.85(10) . . ?
O3 S3 N3 108.69(10) . . ?
O3 S3 C19 109.31(10) . . ?
O4 S3 N3 103.16(9) . . ?
O4 S3 C19 109.57(10) . . ?
N3 S3 C19 105.15(9) . . ?
O1 S2 O2 121.13(10) . . ?
O1 S2 N3 106.24(9) . . ?
O1 S2 C13 108.82(10) . . ?
O2 S2 N3 103.65(9) . . ?
O2 S2 C13 108.72(10) . . ?
N3 S2 C13 107.44(10) . . ?
C6 S1 C5 91.25(11) . . ?
C2 N2 C1 117.77(18) . . ?
C6 N1 C1 115.31(18) . . ?
S2 N3 S3 122.98(10) . . ?
C2 N3 S3 117.41(14) . . ?
C2 N3 S2 118.45(14) . . ?
N2 C2 N3 115.74(18) . . ?
N2 C2 C3 123.9(2) . . ?
C3 C2 N3 120.38(19) . . ?
N2 C1 C7 117.03(18) . . ?
N1 C1 N2 124.74(19) . . ?
N1 C1 C7 118.21(18) . . ?
C12 C7 C1 120.29(19) . . ?
C8 C7 C1 120.9(2) . . ?
C8 C7 C12 118.8(2) . . ?
C2 C3 C6 112.34(19) . . ?
C2 C3 C4 135.0(2) . . ?
C6 C3 C4 112.61(19) . . ?
C24 C19 S3 118.70(17) . . ?
C20 C19 S3 119.93(18) . . ?
C20 C19 C24 121.3(2) . . ?
N1 C6 S1 123.12(16) . . ?
N1 C6 C3 125.93(19) . . ?
C3 C6 S1 110.94(16) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C13 118.6(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C18 C13 S2 119.59(17) . . ?
C14 C13 S2 118.85(17) . . ?
C14 C13 C18 121.5(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.3(2) . . ?
C23 C24 H24 120.3 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.7(2) . . ?
C21 C20 H20 120.6 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C3 C4 C25 125.1(2) . . ?
C5 C4 C3 111.5(2) . . ?
C5 C4 C25 123.4(2) . . ?
C4 C5 S1 113.72(17) . . ?
C4 C5 C26 128.6(2) . . ?
C26 C5 S1 117.63(18) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C4 C25 H25A 109.5 . . ?
C4 C25 H25B 109.5 . . ?
C4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C5 C26 H26A 109.5 . . ?
C5 C26 H26B 109.5 . . ?
C5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 N3 C2 N2 -80.7(2) . . . . ?
S3 N3 C2 C3 98.4(2) . . . . ?
S3 C19 C24 C23 -177.08(19) . . . . ?
S3 C19 C20 C21 177.06(18) . . . . ?
S2 N3 C2 N2 87.4(2) . . . . ?
S2 N3 C2 C3 -93.5(2) . . . . ?
S2 C13 C14 C15 -179.73(17) . . . . ?
O3 S3 N3 S2 60.09(15) . . . . ?
O3 S3 N3 C2 -132.44(15) . . . . ?
O3 S3 C19 C24 177.72(17) . . . . ?
O3 S3 C19 C20 -0.4(2) . . . . ?
O4 S3 N3 S2 -171.68(12) . . . . ?
O4 S3 N3 C2 -4.21(17) . . . . ?
O4 S3 C19 C24 44.5(2) . . . . ?
O4 S3 C19 C20 -133.55(18) . . . . ?
O1 S2 N3 S3 -34.05(15) . . . . ?
O1 S2 N3 C2 158.60(15) . . . . ?
O1 S2 C13 C18 -177.38(18) . . . . ?
O1 S2 C13 C14 1.3(2) . . . . ?
O2 S2 N3 S3 -162.72(12) . . . . ?
O2 S2 N3 C2 29.94(18) . . . . ?
O2 S2 C13 C18 -43.6(2) . . . . ?
O2 S2 C13 C14 135.13(18) . . . . ?
N2 C2 C3 C6 -1.3(3) . . . . ?
N2 C2 C3 C4 178.5(2) . . . . ?
N2 C1 C7 C12 -175.71(19) . . . . ?
N2 C1 C7 C8 6.1(3) . . . . ?
N1 C1 C7 C12 6.0(3) . . . . ?
N1 C1 C7 C8 -172.2(2) . . . . ?
N3 S3 C19 C24 -65.7(2) . . . . ?
N3 S3 C19 C20 116.17(18) . . . . ?
N3 S2 C13 C18 68.0(2) . . . . ?
N3 S2 C13 C14 -113.31(18) . . . . ?
N3 C2 C3 C6 179.72(18) . . . . ?
N3 C2 C3 C4 -0.5(4) . . . . ?
C2 N2 C1 N1 0.2(3) . . . . ?
C2 N2 C1 C7 -177.96(18) . . . . ?
C2 C3 C6 S1 178.97(15) . . . . ?
C2 C3 C6 N1 -0.1(3) . . . . ?
C2 C3 C4 C5 -179.1(2) . . . . ?
C2 C3 C4 C25 1.8(4) . . . . ?
C1 N2 C2 N3 -179.68(17) . . . . ?
C1 N2 C2 C3 1.3(3) . . . . ?
C1 N1 C6 S1 -177.58(15) . . . . ?
C1 N1 C6 C3 1.4(3) . . . . ?
C1 C7 C12 C11 -177.9(2) . . . . ?
C1 C7 C8 C9 177.0(2) . . . . ?
C7 C12 C11 C10 0.9(3) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C3 C4 C5 S1 -0.2(3) . . . . ?
C3 C4 C5 C26 -179.8(2) . . . . ?
C19 S3 N3 S2 -56.86(14) . . . . ?
C19 S3 N3 C2 110.61(16) . . . . ?
C19 C24 C23 C22 0.3(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C6 S1 C5 C4 -0.21(19) . . . . ?
C6 S1 C5 C26 179.4(2) . . . . ?
C6 N1 C1 N2 -1.5(3) . . . . ?
C6 N1 C1 C7 176.67(18) . . . . ?
C6 C3 C4 C5 0.7(3) . . . . ?
C6 C3 C4 C25 -178.5(2) . . . . ?
C12 C7 C8 C9 -1.2(3) . . . . ?
C12 C11 C10 C9 -1.4(4) . . . . ?
C18 C13 C14 C15 -1.1(3) . . . . ?
C8 C7 C12 C11 0.4(3) . . . . ?
C13 S2 N3 S3 82.29(14) . . . . ?
C13 S2 N3 C2 -85.05(17) . . . . ?
C13 C18 C17 C16 -1.2(4) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C24 C19 C20 C21 -1.0(3) . . . . ?
C20 C19 C24 C23 1.0(4) . . . . ?
C20 C21 C22 C23 1.6(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C4 C3 C6 S1 -0.8(2) . . . . ?
C4 C3 C6 N1 -180.0(2) . . . . ?
C5 S1 C6 N1 179.74(19) . . . . ?
C5 S1 C6 C3 0.59(17) . . . . ?
C11 C10 C9 C8 0.6(4) . . . . ?
C17 C18 C13 S2 -179.40(18) . . . . ?
C17 C18 C13 C14 1.9(3) . . . . ?
C17 C16 C15 C14 1.3(4) . . . . ?
C25 C4 C5 S1 178.94(18) . . . . ?
C25 C4 C5 C26 -0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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data_4
_database_code_depnum_ccdc_archive 'CCDC 2402905'
loop_
_audit_author_name
_audit_author_address
'Deepak Chopra'
;IISER Bhopal
India
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H15 N3 S'
_chemical_formula_sum            'C11 H15 N3 S'
_chemical_formula_weight         221.32
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.8994(7)
_cell_length_b                   17.1783(8)
_cell_length_c                   17.8101(8)
_cell_angle_alpha                61.569(2)
_cell_angle_beta                 79.570(2)
_cell_angle_gamma                88.952(2)
_cell_volume                     4457.8(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.082
_cell_measurement_theta_min      1.879
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9421
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1139 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.9421.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.188
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            310915
_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         30.082
_diffrn_reflns_theta_min         1.897
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22654
_reflns_number_total             26153
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         26153
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0426
_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)+(0.0449P)²+2.0659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C41 \\sim C40-C41A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C85-C86 \\sim C85A-C86A
 with sigma of 0.02
 C84-C85 \\sim C84A-C85A
 with sigma of 0.02
 C40-C42 \\sim C40-C42A
 with sigma of 0.04
 C78-C84 \\sim C78-C84A
 with sigma of 0.02
 C84-C86 \\sim C84A-C86A
 with sigma of 0.04
 C78-C85 \\sim C78-C85A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C41 \\sim C42 \\sim C41A \\sim C42A: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
C84 \\sim C85 \\sim C86 \\sim C84A \\sim C85A \\sim C86A: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004 within 2A
4. Others
 Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C86A)=
 Sof(H86D)=Sof(H86E)=Sof(H86F)=1-FVAR(2)
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=Sof(H86A)=
 Sof(H86B)=Sof(H86C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C18(H18C,H18D), C73(H73A,H73B), C7(H7A,H7B), C30(H30A,H30B),
 C51(H51A,H51B), C62(H62A,H62B), C8(H8A,H8B), C84(H84A,H84B), C74(H74A,H74B),
 C63(H63A,H63B), C19(H19A,H19B), C85(H85A,H85B), C52(H52A,H52B), C41(H41A,H41B),
  C41A(H41C,H41D), C84A(H84C,H84D), C85A(H85C,H85D)
5.b Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C11(H11A,H11B,H11C), C54(H54A,H54B,H54C), C21(H21C,H21D,
 H21E), C33(H33A,H33B,H33C), C66(H66A,H66B,H66C), C44(H44A,H44B,H44C), C43(H43A,
 H43B,H43C), C76(H76A,H76B,H76C), C65(H65A,H65B,H65C), C10(H10A,H10B,H10C),
 C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C77(H77A,H77B,H77C), C32(H32A,H32B,
 H32C), C75(H75A,H75B,H75C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C9(H9A,
 H9B,H9C), C20(H20A,H20B,H20C), C53(H53A,H53B,H53C), C86(H86A,H86B,H86C),
 C64(H64A,H64B,H64C), C42(H42A,H42B,H42C), C42A(H42D,H42E,H42F), C86A(H86D,H86E,
 H86F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S6 S 0.31915(2) 0.26767(2) -0.03059(2) 0.01650(7) Uani 1 1 d . . . . .
S7 S 0.17669(2) 0.22885(2) 0.56133(2) 0.01764(7) Uani 1 1 d . . . . .
S1 S 0.89032(2) 0.12978(2) 0.03817(2) 0.01871(7) Uani 1 1 d . . . . .
S2 S 0.15600(2) 0.73530(2) 0.53451(2) 0.01888(7) Uani 1 1 d . . . . .
S4 S 0.32034(2) 0.76941(2) -0.04981(2) 0.01794(7) Uani 1 1 d . . . . .
S3 S 0.58661(2) 0.60812(2) 0.47340(2) 0.01892(7) Uani 1 1 d . . . . .
S5 S 0.60242(2) 0.12078(2) 0.45423(2) 0.01903(7) Uani 1 1 d . . . . .
S8 S 0.89497(2) 0.63312(3) 0.00255(2) 0.02094(7) Uani 1 1 d . . . . .
N19 N 0.21475(7) 0.26801(8) 0.39156(7) 0.0164(2) Uani 1 1 d . . . . .
N8 N 0.53381(6) 0.84632(7) 0.24457(7) 0.0145(2) Uani 1 1 d . . . . .
N2 N 0.96617(6) 0.15606(7) 0.24894(7) 0.0153(2) Uani 1 1 d . . . . .
N16 N 0.28639(7) 0.12914(8) 0.13294(7) 0.0160(2) Uani 1 1 d . . . . .
N4 N 0.20293(7) 0.76686(8) 0.36780(7) 0.0168(2) Uani 1 1 d . . . . .
N11 N 0.38578(7) 0.53225(8) 0.17004(7) 0.0158(2) Uani 1 1 d . . . . .
N10 N 0.28790(7) 0.63769(8) 0.11719(7) 0.0169(2) Uani 1 1 d . . . . .
N1 N 0.85803(7) 0.15014(8) 0.18128(7) 0.0175(2) Uani 1 1 d . . . . .
N22 N 0.85672(7) 0.65591(8) 0.14381(8) 0.0191(2) Uani 1 1 d . . . . .
N13 N 0.63753(7) 0.26111(8) 0.29275(7) 0.0170(2) Uani 1 1 d . . . . .
N14 N 0.53830(6) 0.36537(7) 0.24126(7) 0.0154(2) Uani 1 1 d . . . . .
N12 N 0.50437(7) 0.52968(8) 0.08593(8) 0.0184(2) Uani 1 1 d . . . . .
N7 N 0.63040(7) 0.74356(8) 0.30892(7) 0.0167(2) Uani 1 1 d . . . . .
N20 N 0.12636(6) 0.20995(8) 0.33573(7) 0.0158(2) Uani 1 1 d . . . . .
N5 N 0.11637(7) 0.71198(8) 0.30785(7) 0.0166(2) Uani 1 1 d . . . . .
N15 N 0.41065(7) 0.35184(9) 0.31853(8) 0.0198(2) Uani 1 1 d . . . . .
N17 N 0.38253(7) 0.02029(7) 0.17961(7) 0.0158(2) Uani 1 1 d . . . . .
N9 N 0.40177(7) 0.83327(8) 0.31130(8) 0.0190(2) Uani 1 1 d . . . . .
N3 N 1.09938(7) 0.15308(9) 0.19753(8) 0.0182(2) Uani 1 1 d . . . . .
N23 N 0.96090(7) 0.66249(8) 0.21565(7) 0.0161(2) Uani 1 1 d . . . . .
N24 N 1.09519(7) 0.65592(9) 0.17104(8) 0.0211(2) Uani 1 1 d . . . . .
N18 N 0.50350(7) 0.02468(8) 0.09504(8) 0.0195(2) Uani 1 1 d . . . . .
N6 N -0.00654(7) 0.63494(9) 0.38244(8) 0.0207(2) Uani 1 1 d . . . . .
N21 N 0.00824(7) 0.12545(9) 0.41580(8) 0.0203(2) Uani 1 1 d . . . . .
C57 C 0.43444(8) 0.06325(9) 0.10299(8) 0.0147(2) Uani 1 1 d . . . . .
C46 C 0.48310(8) 0.31820(9) 0.31489(8) 0.0148(2) Uani 1 1 d . . . . .
C69 C 0.09191(8) 0.17394(9) 0.48616(8) 0.0148(2) Uani 1 1 d . . . . .
C68 C 0.07479(8) 0.16975(9) 0.41268(8) 0.0152(2) Uani 1 1 d . . . . .
C70 C 0.04937(8) 0.13639(9) 0.57544(8) 0.0156(2) Uani 1 1 d . . . . .
C47 C 0.50366(7) 0.23902(8) 0.38361(8) 0.0141(2) Uani 1 1 d . . . . .
C36 C 0.41593(7) 0.64768(8) 0.02137(8) 0.0145(2) Uani 1 1 d . . . . .
C23 C 0.60781(8) 0.81501(9) 0.24462(8) 0.0145(2) Uani 1 1 d . . . . .
C25 C 0.49193(7) 0.72423(8) 0.38906(8) 0.0138(2) Uani 1 1 d . . . . .
C3 C 0.99776(7) 0.13825(8) 0.12147(8) 0.0139(2) Uani 1 1 d . . . . .
C24 C 0.47495(7) 0.80097(8) 0.31547(8) 0.0141(2) Uani 1 1 d . . . . .
C35 C 0.43618(8) 0.57010(9) 0.09186(8) 0.0146(2) Uani 1 1 d . . . . .
C15 C 0.02869(8) 0.64582(9) 0.54383(8) 0.0160(2) Uani 1 1 d . . . . .
C34 C 0.31526(8) 0.56808(9) 0.17925(9) 0.0161(2) Uani 1 1 d . . . . .
C14 C 0.07516(8) 0.68028(9) 0.45648(8) 0.0149(2) Uani 1 1 d . . . . .
C61 C 0.33910(8) 0.17084(8) 0.05610(8) 0.0145(2) Uani 1 1 d . . . . .
C81 C 1.04406(8) 0.62881(9) 0.02119(9) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.88763(8) 0.15659(9) 0.24237(8) 0.0154(2) Uani 1 1 d . . . . .
C79 C 1.01918(8) 0.65333(9) 0.15831(8) 0.0155(2) Uani 1 1 d . . . . .
C16 C 0.06500(8) 0.67064(9) 0.59233(9) 0.0175(2) Uani 1 1 d . . . . .
C39 C 0.34009(8) 0.67543(9) 0.03973(8) 0.0152(2) Uani 1 1 d . . . . .
C6 C 0.91476(8) 0.14028(9) 0.12333(8) 0.0152(2) Uani 1 1 d . . . . .
C58 C 0.41482(7) 0.14397(8) 0.03535(8) 0.0135(2) Uani 1 1 d . . . . .
C37 C 0.45884(8) 0.70521(9) -0.06665(8) 0.0151(2) Uani 1 1 d . . . . .
C59 C 0.45712(8) 0.20426(9) -0.05224(8) 0.0148(2) Uani 1 1 d . . . . .
C60 C 0.41249(8) 0.27288(9) -0.09460(8) 0.0162(2) Uani 1 1 d . . . . .
C17 C 0.14687(8) 0.72850(9) 0.44231(8) 0.0155(2) Uani 1 1 d . . . . .
C72 C 0.16265(8) 0.22532(9) 0.46880(8) 0.0153(2) Uani 1 1 d . . . . .
C4 C 1.04157(8) 0.12756(8) 0.04956(8) 0.0151(2) Uani 1 1 d . . . . .
C26 C 0.44392(8) 0.66653(9) 0.47409(8) 0.0158(2) Uani 1 1 d . . . . .
C2 C 1.02227(7) 0.14915(8) 0.18852(8) 0.0142(2) Uani 1 1 d . . . . .
C83 C 0.91537(8) 0.64441(9) 0.08857(8) 0.0166(2) Uani 1 1 d . . . . .
C38 C 0.41449(8) 0.77299(9) -0.11156(8) 0.0167(2) Uani 1 1 d . . . . .
C29 C 0.67211(8) 0.86592(9) 0.16441(8) 0.0169(2) Uani 1 1 d . . . . .
H29A H 0.646893 0.910028 0.116889 0.020 Uiso 1 1 calc R U . . .
H29B H 0.697889 0.824421 0.145282 0.020 Uiso 1 1 calc R U . . .
C80 C 0.99765(8) 0.64143(9) 0.09057(8) 0.0151(2) Uani 1 1 d . . . . .
C45 C 0.61182(8) 0.33460(9) 0.23359(8) 0.0159(2) Uani 1 1 d . . . . .
C67 C 0.19321(8) 0.25671(9) 0.32863(8) 0.0154(2) Uani 1 1 d . . . . .
C13 C 0.06101(8) 0.67562(9) 0.38240(8) 0.0154(2) Uani 1 1 d . . . . .
C78 C 0.88365(8) 0.66349(9) 0.20579(9) 0.0170(2) Uani 1 1 d D . . . .
C12 C 0.18391(8) 0.75539(9) 0.30388(8) 0.0162(2) Uani 1 1 d . . . . .
C28 C 0.57127(8) 0.70096(8) 0.37953(8) 0.0147(2) Uani 1 1 d . . . . .
C50 C 0.58212(8) 0.21642(9) 0.36631(8) 0.0151(2) Uani 1 1 d . . . . .
C18 C 0.24089(8) 0.79800(9) 0.21721(9) 0.0182(2) Uani 1 1 d . . . . .
H18C H 0.249308 0.754870 0.195011 0.022 Uiso 1 1 calc R U . . .
H18D H 0.293755 0.814217 0.224614 0.022 Uiso 1 1 calc R U . . .
C73 C 0.24669(8) 0.30121(9) 0.23994(8) 0.0180(2) Uani 1 1 d . . . . .
H73A H 0.256873 0.257456 0.218698 0.022 Uiso 1 1 calc R U . . .
H73B H 0.299245 0.321375 0.244544 0.022 Uiso 1 1 calc R U . . .
C55 C 0.48468(9) 0.03601(9) 0.60568(9) 0.0208(3) Uani 1 1 d . . . . .
H55A H 0.512341 -0.015973 0.609340 0.031 Uiso 1 1 calc R U . . .
H55B H 0.426200 0.021306 0.621621 0.031 Uiso 1 1 calc R U . . .
H55C H 0.501567 0.053463 0.645723 0.031 Uiso 1 1 calc R U . . .
C48 C 0.46014(8) 0.17781(9) 0.46997(8) 0.0151(2) Uani 1 1 d . . . . .
C5 C 0.99132(8) 0.12243(9) -0.00005(9) 0.0168(2) Uani 1 1 d . . . . .
C49 C 0.50600(8) 0.11130(9) 0.51445(8) 0.0165(2) Uani 1 1 d . . . . .
C40 C 0.26560(8) 0.52736(10) 0.26985(9) 0.0199(3) Uani 1 1 d D . . . .
C56 C 0.31190(8) 0.05487(9) 0.19141(8) 0.0161(2) Uani 1 1 d . . . . .
C11 C 1.01091(9) 0.11280(10) -0.08065(9) 0.0214(3) Uani 1 1 d . . . . .
H11A H 0.978428 0.061659 -0.072422 0.032 Uiso 1 1 calc R U . . .
H11B H 1.068337 0.103704 -0.091926 0.032 Uiso 1 1 calc R U . . .
H11C H 0.998758 0.166730 -0.130254 0.032 Uiso 1 1 calc R U . . .
C71 C 0.08822(8) 0.16058(9) 0.62261(9) 0.0172(2) Uani 1 1 d . . . . .
C7 C 0.82904(8) 0.16326(9) 0.31306(9) 0.0188(3) Uani 1 1 d . . . . .
H7A H 0.777223 0.181358 0.293665 0.023 Uiso 1 1 calc R U . . .
H7B H 0.850562 0.209709 0.323516 0.023 Uiso 1 1 calc R U . . .
C30 C 0.73677(8) 0.91390(9) 0.18137(9) 0.0198(3) Uani 1 1 d . . . . .
H30A H 0.758742 0.870454 0.232079 0.024 Uiso 1 1 calc R U . . .
H30B H 0.781634 0.939396 0.130151 0.024 Uiso 1 1 calc R U . . .
C51 C 0.67143(8) 0.39141(9) 0.15131(9) 0.0187(3) Uani 1 1 d . . . . .
H51A H 0.642936 0.418306 0.101817 0.022 Uiso 1 1 calc R U . . .
H51B H 0.711820 0.353872 0.139989 0.022 Uiso 1 1 calc R U . . .
C27 C 0.48703(8) 0.60167(9) 0.52555(9) 0.0179(2) Uani 1 1 d . . . . .
C82 C 0.99665(8) 0.62384(9) -0.03083(9) 0.0187(3) Uani 1 1 d . . . . .
C54 C 0.37557(8) 0.18665(9) 0.50697(9) 0.0193(3) Uani 1 1 d . . . . .
H54A H 0.372423 0.244688 0.504802 0.029 Uiso 1 1 calc R U . . .
H54B H 0.360388 0.139556 0.567536 0.029 Uiso 1 1 calc R U . . .
H54C H 0.338608 0.181500 0.472759 0.029 Uiso 1 1 calc R U . . .
C21 C -0.04785(8) 0.58624(10) 0.57962(9) 0.0217(3) Uani 1 1 d . . . . .
H21C H -0.090710 0.619158 0.550115 0.033 Uiso 1 1 calc R U . . .
H21D H -0.063796 0.565759 0.642215 0.033 Uiso 1 1 calc R U . . .
H21E H -0.038984 0.534943 0.569886 0.033 Uiso 1 1 calc R U . . .
C62 C 0.25736(8) 0.00276(10) 0.27912(9) 0.0211(3) Uani 1 1 d . . . . .
H62A H 0.241167 -0.056032 0.286706 0.025 Uiso 1 1 calc R U . . .
H62B H 0.207829 0.034140 0.280417 0.025 Uiso 1 1 calc R U . . .
C33 C 0.46150(9) 0.52930(10) 0.61762(9) 0.0229(3) Uani 1 1 d . . . . .
H33A H 0.486082 0.474829 0.624243 0.034 Uiso 1 1 calc R U . . .
H33B H 0.402585 0.518507 0.631826 0.034 Uiso 1 1 calc R U . . .
H33C H 0.479115 0.547193 0.657029 0.034 Uiso 1 1 calc R U . . .
C66 C 0.43233(9) 0.34808(9) -0.18594(9) 0.0201(3) Uani 1 1 d . . . . .
H66A H 0.384943 0.357321 -0.212971 0.030 Uiso 1 1 calc R U . . .
H66B H 0.477154 0.333811 -0.219530 0.030 Uiso 1 1 calc R U . . .
H66C H 0.447870 0.402280 -0.185070 0.030 Uiso 1 1 calc R U . . .
C44 C 0.43629(9) 0.84770(9) -0.20297(9) 0.0207(3) Uani 1 1 d . . . . .
H44A H 0.387817 0.863134 -0.228517 0.031 Uiso 1 1 calc R U . . .
H44B H 0.476139 0.829354 -0.237613 0.031 Uiso 1 1 calc R U . . .
H44C H 0.459173 0.899496 -0.202598 0.031 Uiso 1 1 calc R U . . .
C8 C 0.81392(8) 0.07502(10) 0.39830(9) 0.0220(3) Uani 1 1 d . . . . .
H8A H 0.866254 0.055311 0.415615 0.026 Uiso 1 1 calc R U . . .
H8B H 0.780703 0.084503 0.444653 0.026 Uiso 1 1 calc R U . . .
C84 C 0.8214(2) 0.67076(17) 0.2738(2) 0.0199(4) Uani 0.908(5) 1 d D U P A 1
H84A H 0.785239 0.717196 0.244973 0.024 Uiso 0.908(5) 1 calc R U P A 1
H84B H 0.848685 0.688536 0.308665 0.024 Uiso 0.908(5) 1 calc R U P A 1
C74 C 0.21009(8) 0.38079(10) 0.17376(9) 0.0202(3) Uani 1 1 d . . . . .
H74A H 0.158676 0.360476 0.166991 0.024 Uiso 1 1 calc R U . . .
H74B H 0.198017 0.423768 0.195712 0.024 Uiso 1 1 calc R U . . .
C63 C 0.29600(9) -0.01103(10) 0.35575(9) 0.0226(3) Uani 1 1 d . . . . .
H63A H 0.259549 -0.052346 0.410854 0.027 Uiso 1 1 calc R U . . .
H63B H 0.347226 -0.039201 0.352544 0.027 Uiso 1 1 calc R U . . .
C43 C 0.54231(8) 0.69334(9) -0.10407(9) 0.0189(3) Uani 1 1 d . . . . .
H43A H 0.579409 0.690659 -0.066650 0.028 Uiso 1 1 calc R U . . .
H43B H 0.560183 0.743554 -0.162556 0.028 Uiso 1 1 calc R U . . .
H43C H 0.541825 0.638045 -0.107434 0.028 Uiso 1 1 calc R U . . .
C76 C -0.02768(8) 0.07722(10) 0.61360(9) 0.0203(3) Uani 1 1 d . . . . .
H76A H -0.071279 0.110595 0.586005 0.030 Uiso 1 1 calc R U . . .
H76B H -0.041479 0.056374 0.676388 0.030 Uiso 1 1 calc R U . . .
H76C H -0.020511 0.026127 0.603285 0.030 Uiso 1 1 calc R U . . .
C65 C 0.54009(8) 0.19340(9) -0.09181(9) 0.0191(3) Uani 1 1 d . . . . .
H65A H 0.578112 0.190308 -0.055123 0.029 Uiso 1 1 calc R U . . .
H65B H 0.557012 0.244211 -0.150106 0.029 Uiso 1 1 calc R U . . .
H65C H 0.539282 0.138585 -0.096017 0.029 Uiso 1 1 calc R U . . .
C10 C 1.13135(8) 0.12326(11) 0.03125(9) 0.0220(3) Uani 1 1 d . . . . .
H10A H 1.158320 0.180548 0.015319 0.033 Uiso 1 1 calc R U . . .
H10B H 1.146364 0.109807 -0.016884 0.033 Uiso 1 1 calc R U . . .
H10C H 1.147979 0.076619 0.083359 0.033 Uiso 1 1 calc R U . . .
C87 C 1.13353(8) 0.62212(11) 0.00702(10) 0.0247(3) Uani 1 1 d . . . . .
H87A H 1.161215 0.680421 -0.013741 0.037 Uiso 1 1 calc R U . . .
H87B H 1.149424 0.602282 -0.036452 0.037 Uiso 1 1 calc R U . . .
H87C H 1.148470 0.579290 0.061994 0.037 Uiso 1 1 calc R U . . .
C19 C 0.20827(9) 0.88124(10) 0.15075(9) 0.0223(3) Uani 1 1 d . . . . .
H19A H 0.157762 0.864064 0.139680 0.027 Uiso 1 1 calc R U . . .
H19B H 0.195202 0.921903 0.175372 0.027 Uiso 1 1 calc R U . . .
C88 C 1.02004(10) 0.61213(11) -0.10972(9) 0.0254(3) Uani 1 1 d . . . . .
H88A H 0.984160 0.565038 -0.104764 0.038 Uiso 1 1 calc R U . . .
H88B H 1.075903 0.595831 -0.114333 0.038 Uiso 1 1 calc R U . . .
H88C H 1.015398 0.667843 -0.161781 0.038 Uiso 1 1 calc R U . . .
C77 C 0.06507(9) 0.13433(10) 0.71748(9) 0.0218(3) Uani 1 1 d . . . . .
H77A H 0.063657 0.069615 0.752386 0.033 Uiso 1 1 calc R U . . .
H77B H 0.011634 0.154053 0.729010 0.033 Uiso 1 1 calc R U . . .
H77C H 0.104802 0.162174 0.732972 0.033 Uiso 1 1 calc R U . . .
C32 C 0.35772(8) 0.67808(10) 0.50389(9) 0.0224(3) Uani 1 1 d . . . . .
H32A H 0.354002 0.736644 0.500470 0.034 Uiso 1 1 calc R U . . .
H32B H 0.338569 0.631856 0.564196 0.034 Uiso 1 1 calc R U . . .
H32C H 0.324304 0.673296 0.466450 0.034 Uiso 1 1 calc R U . . .
C75 C 0.26711(9) 0.42667(10) 0.08547(9) 0.0229(3) Uani 1 1 d . . . . .
H75A H 0.241918 0.477194 0.044665 0.034 Uiso 1 1 calc R U . . .
H75B H 0.278398 0.384530 0.063133 0.034 Uiso 1 1 calc R U . . .
H75C H 0.317677 0.447810 0.091814 0.034 Uiso 1 1 calc R U . . .
C22 C 0.03838(9) 0.64624(11) 0.68630(9) 0.0227(3) Uani 1 1 d . . . . .
H22A H 0.083445 0.623579 0.716580 0.034 Uiso 1 1 calc R U . . .
H22B H -0.006619 0.600325 0.713042 0.034 Uiso 1 1 calc R U . . .
H22C H 0.020900 0.698868 0.690727 0.034 Uiso 1 1 calc R U . . .
C85 C 0.77158(14) 0.58213(14) 0.33392(16) 0.0217(4) Uani 0.908(5) 1 d D U P A 1
H85A H 0.740733 0.567079 0.299693 0.026 Uiso 0.908(5) 1 calc R U P A 1
H85B H 0.732427 0.587959 0.379221 0.026 Uiso 0.908(5) 1 calc R U P A 1
C31 C 0.70326(10) 0.98759(11) 0.19890(11) 0.0281(3) Uani 1 1 d . . . . .
H31A H 0.681125 1.030555 0.148984 0.042 Uiso 1 1 calc R U . . .
H31B H 0.746569 1.017540 0.207878 0.042 Uiso 1 1 calc R U . . .
H31C H 0.660465 0.962240 0.251136 0.042 Uiso 1 1 calc R U . . .
C9 C 0.77157(9) 0.00246(11) 0.39123(11) 0.0267(3) Uani 1 1 d . . . . .
H9A H 0.804779 -0.008375 0.346480 0.040 Uiso 1 1 calc R U . . .
H9B H 0.719187 0.020997 0.375284 0.040 Uiso 1 1 calc R U . . .
H9C H 0.763361 -0.052158 0.447364 0.040 Uiso 1 1 calc R U . . .
C20 C 0.26851(9) 0.92991(11) 0.06478(9) 0.0257(3) Uani 1 1 d . . . . .
H20A H 0.244877 0.982041 0.024085 0.039 Uiso 1 1 calc R U . . .
H20B H 0.281396 0.890035 0.039939 0.039 Uiso 1 1 calc R U . . .
H20C H 0.317932 0.948907 0.075079 0.039 Uiso 1 1 calc R U . . .
C52 C 0.71457(9) 0.46505(10) 0.15754(10) 0.0258(3) Uani 1 1 d . . . . .
H52A H 0.748765 0.504799 0.100186 0.031 Uiso 1 1 calc R U . . .
H52B H 0.673726 0.500748 0.171389 0.031 Uiso 1 1 calc R U . . .
C53 C 0.76677(10) 0.43011(12) 0.22589(11) 0.0337(4) Uani 1 1 d . . . . .
H53A H 0.804363 0.390579 0.215504 0.051 Uiso 1 1 calc R U . . .
H53B H 0.732429 0.397174 0.283803 0.051 Uiso 1 1 calc R U . . .
H53C H 0.797281 0.479984 0.222581 0.051 Uiso 1 1 calc R U . . .
C86 C 0.82522(10) 0.50697(11) 0.37775(13) 0.0239(4) Uani 0.908(5) 1 d D U P A 1
H86A H 0.864864 0.501967 0.333037 0.036 Uiso 0.908(5) 1 calc R U P A 1
H86B H 0.791683 0.450900 0.413764 0.036 Uiso 0.908(5) 1 calc R U P A 1
H86C H 0.853379 0.520018 0.414464 0.036 Uiso 0.908(5) 1 calc R U P A 1
C64 C 0.31312(11) 0.07434(11) 0.35757(11) 0.0321(4) Uani 1 1 d . . . . .
H64A H 0.349603 0.115480 0.303470 0.048 Uiso 1 1 calc R U . . .
H64B H 0.338418 0.061211 0.407265 0.048 Uiso 1 1 calc R U . . .
H64C H 0.262414 0.101486 0.363147 0.048 Uiso 1 1 calc R U . . .
C41 C 0.30570(10) 0.55311(13) 0.32660(11) 0.0222(4) Uani 0.884(3) 1 d D U P B 1
H41A H 0.358609 0.527451 0.332460 0.027 Uiso 0.884(3) 1 calc R U P B 1
H41B H 0.315331 0.618529 0.297831 0.027 Uiso 0.884(3) 1 calc R U P B 1
C42 C 0.25316(11) 0.51995(13) 0.41661(11) 0.0281(4) Uani 0.884(3) 1 d D U P B 1
H42A H 0.201981 0.548008 0.411129 0.042 Uiso 0.884(3) 1 calc R U P B 1
H42B H 0.281200 0.535141 0.452042 0.042 Uiso 0.884(3) 1 calc R U P B 1
H42C H 0.242470 0.455358 0.444614 0.042 Uiso 0.884(3) 1 calc R U P B 1
C41A C 0.3033(8) 0.5052(9) 0.3511(8) 0.0220(12) Uani 0.116(3) 1 d D U P B 2
H41C H 0.262939 0.470253 0.405266 0.026 Uiso 0.116(3) 1 calc R U P B 2
H41D H 0.350225 0.469649 0.351936 0.026 Uiso 0.116(3) 1 calc R U P B 2
C42A C 0.3298(8) 0.5924(8) 0.3455(8) 0.0256(16) Uani 0.116(3) 1 d D U P B 2
H42D H 0.359266 0.632228 0.286432 0.038 Uiso 0.116(3) 1 calc R U P B 2
H42E H 0.364903 0.580811 0.387231 0.038 Uiso 0.116(3) 1 calc R U P B 2
H42F H 0.282134 0.620168 0.359109 0.038 Uiso 0.116(3) 1 calc R U P B 2
C84A C 0.816(2) 0.6589(18) 0.278(2) 0.0201(11) Uani 0.092(5) 1 d D U P A 2
H84C H 0.837332 0.682563 0.311438 0.024 Uiso 0.092(5) 1 calc R U P A 2
H84D H 0.773465 0.697347 0.250533 0.024 Uiso 0.092(5) 1 calc R U P A 2
C85A C 0.7771(15) 0.5652(17) 0.3397(15) 0.0209(10) Uani 0.092(5) 1 d D U P A 2
H85C H 0.719843 0.569218 0.361498 0.025 Uiso 0.092(5) 1 calc R U P A 2
H85D H 0.778119 0.532619 0.306296 0.025 Uiso 0.092(5) 1 calc R U P A 2
C86A C 0.8158(10) 0.5118(11) 0.4164(13) 0.0229(18) Uani 0.092(5) 1 d D U P A 2
H86D H 0.872585 0.506751 0.396024 0.034 Uiso 0.092(5) 1 calc R U P A 2
H86E H 0.787686 0.452425 0.451274 0.034 Uiso 0.092(5) 1 calc R U P A 2
H86F H 0.812534 0.541376 0.452186 0.034 Uiso 0.092(5) 1 calc R U P A 2
H12A H 0.5143(10) 0.4829(12) 0.1322(12) 0.022(4) Uiso 1 1 d . . . . .
H3A H 1.1389(11) 0.1528(12) 0.1622(12) 0.022(4) Uiso 1 1 d . . . . .
H40A H 0.2591(11) 0.4627(13) 0.2941(12) 0.028(5) Uiso 1 1 d . . . . .
H9D H 0.3980(10) 0.8821(12) 0.2698(12) 0.020(4) Uiso 1 1 d . . . . .
H18A H 0.5379(12) 0.0506(14) 0.0484(14) 0.035(5) Uiso 1 1 d . . . . .
H9E H 0.3610(12) 0.8046(13) 0.3512(13) 0.029(5) Uiso 1 1 d . . . . .
H40B H 0.2122(11) 0.5507(12) 0.2664(12) 0.029(5) Uiso 1 1 d . . . . .
H24A H 1.1020(11) 0.6692(12) 0.2100(12) 0.024(5) Uiso 1 1 d . . . . .
H6A H -0.0151(11) 0.6410(12) 0.3338(13) 0.027(5) Uiso 1 1 d . . . . .
H3B H 1.1084(11) 0.1665(12) 0.2339(12) 0.025(5) Uiso 1 1 d . . . . .
H12B H 0.5374(12) 0.5535(14) 0.0364(14) 0.034(5) Uiso 1 1 d . . . . .
H15A H 0.4049(12) 0.3987(14) 0.2752(14) 0.033(5) Uiso 1 1 d . . . . .
H24B H 1.1347(12) 0.6569(13) 0.1367(13) 0.029(5) Uiso 1 1 d . . . . .
H6B H -0.0465(12) 0.6181(14) 0.4245(14) 0.037(6) Uiso 1 1 d . . . . .
H18B H 0.5131(11) -0.0225(14) 0.1380(13) 0.031(5) Uiso 1 1 d . . . . .
H15B H 0.3700(12) 0.3209(14) 0.3593(14) 0.034(5) Uiso 1 1 d . . . . .
H21A H -0.0045(10) 0.1350(12) 0.3668(12) 0.020(4) Uiso 1 1 d . . . . .
H21B H -0.0273(13) 0.1033(14) 0.4611(14) 0.039(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S6 C61 1.7283(13) . ?
S6 C60 1.7472(14) . ?
S7 C72 1.7358(13) . ?
S7 C71 1.7482(14) . ?
S1 C6 1.7303(13) . ?
S1 C5 1.7451(14) . ?
S2 C16 1.7489(14) . ?
S2 C17 1.7346(13) . ?
S4 C39 1.7270(13) . ?
S4 C38 1.7466(14) . ?
S3 C28 1.7345(13) . ?
S3 C27 1.7464(14) . ?
S5 C50 1.7300(13) . ?
S5 C49 1.7443(13) . ?
S8 C83 1.7264(13) . ?
S8 C82 1.7441(14) . ?
N19 C72 1.3528(17) . ?
N19 C67 1.3356(17) . ?
N8 C23 1.3522(16) . ?
N8 C24 1.3519(16) . ?
N2 C1 1.3528(16) . ?
N2 C2 1.3486(16) . ?
N16 C61 1.3519(16) . ?
N16 C56 1.3325(17) . ?
N4 C17 1.3521(17) . ?
N4 C12 1.3366(17) . ?
N11 C35 1.3476(16) . ?
N11 C34 1.3507(16) . ?
N10 C34 1.3311(17) . ?
N10 C39 1.3528(17) . ?
N1 C1 1.3266(17) . ?
N1 C6 1.3474(16) . ?
N22 C83 1.3469(17) . ?
N22 C78 1.3279(17) . ?
N13 C45 1.3310(17) . ?
N13 C50 1.3443(16) . ?
N14 C46 1.3488(16) . ?
N14 C45 1.3509(16) . ?
N12 C35 1.3483(16) . ?
N12 H12A 0.876(19) . ?
N12 H12B 0.86(2) . ?
N7 C23 1.3292(17) . ?
N7 C28 1.3457(16) . ?
N20 C68 1.3427(16) . ?
N20 C67 1.3498(17) . ?
N5 C13 1.3455(17) . ?
N5 C12 1.3475(17) . ?
N15 C46 1.3484(17) . ?
N15 H15A 0.83(2) . ?
N15 H15B 0.86(2) . ?
N17 C57 1.3445(16) . ?
N17 C56 1.3505(17) . ?
N9 C24 1.3459(16) . ?
N9 H9D 0.824(18) . ?
N9 H9E 0.85(2) . ?
N3 C2 1.3482(16) . ?
N3 H3A 0.832(19) . ?
N3 H3B 0.823(19) . ?
N23 C79 1.3494(16) . ?
N23 C78 1.3471(17) . ?
N24 C79 1.3493(17) . ?
N24 H24A 0.853(19) . ?
N24 H24B 0.81(2) . ?
N18 C57 1.3499(17) . ?
N18 H18A 0.84(2) . ?
N18 H18B 0.85(2) . ?
N6 C13 1.3489(17) . ?
N6 H6A 0.860(19) . ?
N6 H6B 0.85(2) . ?
N21 C68 1.3474(17) . ?
N21 H21A 0.876(18) . ?
N21 H21B 0.84(2) . ?
C57 C58 1.4217(17) . ?
C46 C47 1.4214(18) . ?
C69 C68 1.4246(17) . ?
C69 C70 1.4448(17) . ?
C69 C72 1.3959(18) . ?
C70 C71 1.3608(18) . ?
C70 C76 1.5036(18) . ?
C47 C50 1.3967(17) . ?
C47 C48 1.4460(17) . ?
C36 C35 1.4195(18) . ?
C36 C39 1.3967(17) . ?
C36 C37 1.4490(18) . ?
C23 C29 1.5065(18) . ?
C25 C24 1.4196(17) . ?
C25 C26 1.4454(17) . ?
C25 C28 1.3960(17) . ?
C3 C6 1.3971(17) . ?
C3 C4 1.4484(17) . ?
C3 C2 1.4240(17) . ?
C15 C14 1.4441(18) . ?
C15 C16 1.3627(18) . ?
C15 C21 1.5017(19) . ?
C34 C40 1.5012(18) . ?
C14 C17 1.3947(18) . ?
C14 C13 1.4213(17) . ?
C61 C58 1.3989(17) . ?
C81 C80 1.4446(18) . ?
C81 C82 1.3616(18) . ?
C81 C87 1.4988(19) . ?
C1 C7 1.5035(18) . ?
C79 C80 1.4234(17) . ?
C16 C22 1.4984(18) . ?
C58 C59 1.4499(17) . ?
C37 C38 1.3623(18) . ?
C37 C43 1.5013(18) . ?
C59 C60 1.3617(18) . ?
C59 C65 1.5016(18) . ?
C60 C66 1.4983(18) . ?
C4 C5 1.3632(18) . ?
C4 C10 1.5011(18) . ?
C26 C27 1.3608(19) . ?
C26 C32 1.5010(18) . ?
C83 C80 1.3968(17) . ?
C38 C44 1.4980(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5343(18) . ?
C45 C51 1.5015(18) . ?
C67 C73 1.5017(18) . ?
C78 C84 1.505(2) . ?
C78 C84A 1.530(18) . ?
C12 C18 1.5024(18) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.5314(19) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.5296(19) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C49 1.4989(18) . ?
C48 C49 1.3645(18) . ?
C48 C54 1.4987(18) . ?
C5 C11 1.4999(18) . ?
C40 C41 1.537(2) . ?
C40 C41A 1.564(11) . ?
C40 H40A 0.981(19) . ?
C40 H40B 0.980(18) . ?
C56 C62 1.5062(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C71 C77 1.5009(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.533(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.519(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.530(2) . ?
C27 C33 1.4976(18) . ?
C82 C88 1.4955(19) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.534(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.530(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.5236(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.516(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.526(2) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.534(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.515(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.522(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.522(14) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A C85A 1.523(17) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C86A 1.498(18) . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?

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
C61 S6 C60 91.61(6) . . ?
C72 S7 C71 91.47(6) . . ?
C6 S1 C5 91.47(6) . . ?
C17 S2 C16 91.48(6) . . ?
C39 S4 C38 91.59(6) . . ?
C28 S3 C27 91.57(6) . . ?
C50 S5 C49 91.53(6) . . ?
C83 S8 C82 91.44(6) . . ?
C67 N19 C72 113.44(11) . . ?
C24 N8 C23 118.42(11) . . ?
C2 N2 C1 119.20(11) . . ?
C56 N16 C61 113.64(11) . . ?
C12 N4 C17 113.43(11) . . ?
C35 N11 C34 118.89(11) . . ?
C34 N10 C39 113.52(11) . . ?
C1 N1 C6 113.35(11) . . ?
C78 N22 C83 113.32(11) . . ?
C45 N13 C50 113.38(11) . . ?
C46 N14 C45 118.82(11) . . ?
C35 N12 H12A 119.5(12) . . ?
C35 N12 H12B 117.1(13) . . ?
H12A N12 H12B 123.3(18) . . ?
C23 N7 C28 113.74(11) . . ?
C68 N20 C67 118.83(11) . . ?
C13 N5 C12 118.84(11) . . ?
C46 N15 H15A 116.4(14) . . ?
C46 N15 H15B 121.0(13) . . ?
H15A N15 H15B 121.5(19) . . ?
C57 N17 C56 119.20(11) . . ?
C24 N9 H9D 118.1(12) . . ?
C24 N9 H9E 120.8(13) . . ?
H9D N9 H9E 121.2(17) . . ?
C2 N3 H3A 123.5(12) . . ?
C2 N3 H3B 117.9(13) . . ?
H3A N3 H3B 117.4(17) . . ?
C78 N23 C79 119.32(11) . . ?
C79 N24 H24A 117.2(12) . . ?
C79 N24 H24B 122.8(13) . . ?
H24A N24 H24B 118.4(18) . . ?
C57 N18 H18A 118.7(14) . . ?
C57 N18 H18B 119.9(13) . . ?
H18A N18 H18B 121.2(19) . . ?
C13 N6 H6A 118.7(13) . . ?
C13 N6 H6B 120.7(14) . . ?
H6A N6 H6B 117.7(18) . . ?
C68 N21 H21A 118.6(12) . . ?
C68 N21 H21B 119.4(14) . . ?
H21A N21 H21B 118.9(18) . . ?
N17 C57 N18 116.27(12) . . ?
N17 C57 C58 120.17(11) . . ?
N18 C57 C58 123.56(12) . . ?
N14 C46 C47 119.89(11) . . ?
N15 C46 N14 116.14(12) . . ?
N15 C46 C47 123.95(12) . . ?
C68 C69 C70 132.39(12) . . ?
C72 C69 C68 114.27(11) . . ?
C72 C69 C70 113.33(11) . . ?
N20 C68 N21 116.45(12) . . ?
N20 C68 C69 120.43(12) . . ?
N21 C68 C69 123.11(12) . . ?
C69 C70 C76 125.44(12) . . ?
C71 C70 C69 111.44(12) . . ?
C71 C70 C76 123.12(12) . . ?
C46 C47 C48 132.70(12) . . ?
C50 C47 C46 114.52(11) . . ?
C50 C47 C48 112.75(11) . . ?
C35 C36 C37 132.71(12) . . ?
C39 C36 C35 114.51(11) . . ?
C39 C36 C37 112.77(11) . . ?
N8 C23 C29 117.47(11) . . ?
N7 C23 N8 126.63(12) . . ?
N7 C23 C29 115.90(11) . . ?
C24 C25 C26 132.65(12) . . ?
C28 C25 C24 114.48(11) . . ?
C28 C25 C26 112.82(11) . . ?
C6 C3 C4 112.57(11) . . ?
C6 C3 C2 114.25(11) . . ?
C2 C3 C4 133.15(11) . . ?
N8 C24 C25 120.27(11) . . ?
N9 C24 N8 116.20(12) . . ?
N9 C24 C25 123.53(12) . . ?
N11 C35 N12 116.15(12) . . ?
N11 C35 C36 120.14(11) . . ?
N12 C35 C36 123.71(12) . . ?
C14 C15 C21 125.18(12) . . ?
C16 C15 C14 111.43(12) . . ?
C16 C15 C21 123.32(12) . . ?
N11 C34 C40 115.88(12) . . ?
N10 C34 N11 126.47(12) . . ?
N10 C34 C40 117.57(12) . . ?
C17 C14 C15 113.34(11) . . ?
C17 C14 C13 114.37(12) . . ?
C13 C14 C15 132.28(12) . . ?
N16 C61 S6 122.37(10) . . ?
N16 C61 C58 126.41(12) . . ?
C58 C61 S6 111.22(9) . . ?
C80 C81 C87 124.76(12) . . ?
C82 C81 C80 111.79(12) . . ?
C82 C81 C87 123.45(12) . . ?
N2 C1 C7 115.71(11) . . ?
N1 C1 N2 126.45(12) . . ?
N1 C1 C7 117.82(11) . . ?
N23 C79 C80 119.48(11) . . ?
N24 C79 N23 115.64(12) . . ?
N24 C79 C80 124.88(12) . . ?
C15 C16 S2 112.87(10) . . ?
C15 C16 C22 128.30(13) . . ?
C22 C16 S2 118.77(10) . . ?
N10 C39 S4 122.36(10) . . ?
N10 C39 C36 126.35(12) . . ?
C36 C39 S4 111.26(10) . . ?
N1 C6 S1 121.64(10) . . ?
N1 C6 C3 126.96(12) . . ?
C3 C6 S1 111.39(9) . . ?
C57 C58 C59 132.94(12) . . ?
C61 C58 C57 114.35(11) . . ?
C61 C58 C59 112.71(11) . . ?
C36 C37 C43 124.75(11) . . ?
C38 C37 C36 111.56(11) . . ?
C38 C37 C43 123.69(12) . . ?
C58 C59 C65 124.60(11) . . ?
C60 C59 C58 111.62(11) . . ?
C60 C59 C65 123.77(12) . . ?
C59 C60 S6 112.83(10) . . ?
C59 C60 C66 129.07(12) . . ?
C66 C60 S6 118.09(10) . . ?
N4 C17 S2 122.68(10) . . ?
N4 C17 C14 126.47(12) . . ?
C14 C17 S2 110.85(10) . . ?
N19 C72 S7 122.75(10) . . ?
N19 C72 C69 126.47(12) . . ?
C69 C72 S7 110.78(10) . . ?
C3 C4 C10 124.34(11) . . ?
C5 C4 C3 111.70(11) . . ?
C5 C4 C10 123.96(12) . . ?
C25 C26 C32 124.46(12) . . ?
C27 C26 C25 111.91(12) . . ?
C27 C26 C32 123.60(12) . . ?
N2 C2 C3 119.69(11) . . ?
N3 C2 N2 115.52(11) . . ?
N3 C2 C3 124.79(12) . . ?
N22 C83 S8 121.74(10) . . ?
N22 C83 C80 126.79(12) . . ?
C80 C83 S8 111.46(10) . . ?
C37 C38 S4 112.81(10) . . ?
C37 C38 C44 129.11(13) . . ?
C44 C38 S4 118.08(10) . . ?
C23 C29 H29A 109.3 . . ?
C23 C29 H29B 109.3 . . ?
C23 C29 C30 111.64(11) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C79 C80 C81 133.03(12) . . ?
C83 C80 C81 112.49(11) . . ?
C83 C80 C79 114.46(12) . . ?
N13 C45 N14 126.66(12) . . ?
N13 C45 C51 116.97(11) . . ?
N14 C45 C51 116.31(12) . . ?
N19 C67 N20 126.51(12) . . ?
N19 C67 C73 118.06(12) . . ?
N20 C67 C73 115.42(11) . . ?
N5 C13 N6 116.65(12) . . ?
N5 C13 C14 120.35(12) . . ?
N6 C13 C14 123.00(12) . . ?
N22 C78 N23 126.57(12) . . ?
N22 C78 C84 116.9(2) . . ?
N22 C78 C84A 112.9(19) . . ?
N23 C78 C84 116.5(2) . . ?
N23 C78 C84A 119.9(19) . . ?
N4 C12 N5 126.47(12) . . ?
N4 C12 C18 117.76(12) . . ?
N5 C12 C18 115.71(11) . . ?
N7 C28 S3 122.54(10) . . ?
N7 C28 C25 126.43(12) . . ?
C25 C28 S3 111.03(10) . . ?
N13 C50 S5 122.04(10) . . ?
N13 C50 C47 126.70(12) . . ?
C47 C50 S5 111.26(10) . . ?
C12 C18 H18C 109.3 . . ?
C12 C18 H18D 109.3 . . ?
C12 C18 C19 111.55(11) . . ?
H18C C18 H18D 108.0 . . ?
C19 C18 H18C 109.3 . . ?
C19 C18 H18D 109.3 . . ?
C67 C73 H73A 109.0 . . ?
C67 C73 H73B 109.0 . . ?
C67 C73 C74 112.76(11) . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
C47 C48 C54 124.45(11) . . ?
C49 C48 C47 111.63(11) . . ?
C49 C48 C54 123.91(12) . . ?
C4 C5 S1 112.87(10) . . ?
C4 C5 C11 129.52(12) . . ?
C11 C5 S1 117.60(10) . . ?
C55 C49 S5 118.42(10) . . ?
C48 C49 S5 112.83(10) . . ?
C48 C49 C55 128.73(12) . . ?
C34 C40 C41 109.89(12) . . ?
C34 C40 C41A 122.4(5) . . ?
C34 C40 H40A 109.4(11) . . ?
C34 C40 H40B 108.1(11) . . ?
C41 C40 H40A 111.6(11) . . ?
C41 C40 H40B 109.0(11) . . ?
C41A C40 H40A 84.6(12) . . ?
C41A C40 H40B 119.7(12) . . ?
H40A C40 H40B 108.7(15) . . ?
N16 C56 N17 126.21(12) . . ?
N16 C56 C62 117.97(12) . . ?
N17 C56 C62 115.81(11) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C70 C71 S7 112.97(10) . . ?
C70 C71 C77 128.16(13) . . ?
C77 C71 S7 118.85(10) . . ?
C1 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
C1 C7 C8 111.94(11) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 C29 111.95(12) . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C45 C51 H51A 109.3 . . ?
C45 C51 H51B 109.3 . . ?
C45 C51 C52 111.41(11) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C26 C27 S3 112.67(10) . . ?
C26 C27 C33 129.58(13) . . ?
C33 C27 S3 117.75(10) . . ?
C81 C82 S8 112.80(10) . . ?
C81 C82 C88 129.23(13) . . ?
C88 C82 S8 117.96(10) . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C15 C21 H21C 109.5 . . ?
C15 C21 H21D 109.5 . . ?
C15 C21 H21E 109.5 . . ?
H21C C21 H21D 109.5 . . ?
H21C C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
C56 C62 H62A 108.8 . . ?
C56 C62 H62B 108.8 . . ?
C56 C62 C63 113.86(12) . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 H62A 108.8 . . ?
C63 C62 H62B 108.8 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.95(12) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C78 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
C78 C84 C85 110.77(18) . . ?
H84A C84 H84B 108.1 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C73 C74 H74A 109.3 . . ?
C73 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 C73 111.52(11) . . ?
C75 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C62 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 C62 113.47(12) . . ?
C64 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C70 C76 H76A 109.5 . . ?
C70 C76 H76B 109.5 . . ?
C70 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.29(12) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C82 C88 H88A 109.5 . . ?
C82 C88 H88B 109.5 . . ?
C82 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C84 C85 H85A 109.3 . . ?
C84 C85 H85B 109.3 . . ?
C84 C85 C86 111.6(2) . . ?
H85A C85 H85B 108.0 . . ?
C86 C85 H85A 109.3 . . ?
C86 C85 H85B 109.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C51 113.15(13) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 C40 111.31(14) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41A H41C 110.1 . . ?
C40 C41A H41D 110.1 . . ?
H41C C41A H41D 108.4 . . ?
C42A C41A C40 108.1(9) . . ?
C42A C41A H41C 110.1 . . ?
C42A C41A H41D 110.1 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C78 C84A H84C 108.9 . . ?
C78 C84A H84D 108.9 . . ?
H84C C84A H84D 107.7 . . ?
C85A C84A C78 113.3(19) . . ?
C85A C84A H84C 108.9 . . ?
C85A C84A H84D 108.9 . . ?
C84A C85A H85C 108.3 . . ?
C84A C85A H85D 108.3 . . ?
H85C C85A H85D 107.4 . . ?
C86A C85A C84A 116(2) . . ?
C86A C85A H85C 108.3 . . ?
C86A C85A H85D 108.3 . . ?
C85A C86A H86D 109.5 . . ?
C85A C86A H86E 109.5 . . ?
C85A C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S6 C61 C58 C57 -178.39(9) . . . . ?
S6 C61 C58 C59 0.77(14) . . . . ?
S8 C83 C80 C81 -0.61(15) . . . . ?
S8 C83 C80 C79 178.00(10) . . . . ?
N19 C67 C73 C74 -106.96(14) . . . . ?
N8 C23 C29 C30 109.46(13) . . . . ?
N2 C1 C7 C8 -75.97(15) . . . . ?
N16 C61 C58 C57 1.86(19) . . . . ?
N16 C61 C58 C59 -178.98(12) . . . . ?
N16 C56 C62 C63 -122.33(13) . . . . ?
N4 C12 C18 C19 -103.90(14) . . . . ?
N11 C34 C40 C41 71.85(16) . . . . ?
N11 C34 C40 C41A 45.1(6) . . . . ?
N10 C34 C40 C41 -105.17(15) . . . . ?
N10 C34 C40 C41A -131.9(6) . . . . ?
N1 C1 C7 C8 102.78(14) . . . . ?
N22 C83 C80 C81 -179.57(13) . . . . ?
N22 C83 C80 C79 -1.0(2) . . . . ?
N22 C78 C84 C85 70.9(3) . . . . ?
N22 C78 C84A C85A 76(3) . . . . ?
N13 C45 C51 C52 -93.98(15) . . . . ?
N14 C46 C47 C50 -1.11(18) . . . . ?
N14 C46 C47 C48 176.57(13) . . . . ?
N14 C45 C51 C52 83.53(15) . . . . ?
N7 C23 C29 C30 -70.06(15) . . . . ?
N20 C67 C73 C74 71.86(15) . . . . ?
N5 C12 C18 C19 73.49(15) . . . . ?
N15 C46 C47 C50 -179.67(13) . . . . ?
N15 C46 C47 C48 -2.0(2) . . . . ?
N17 C57 C58 C61 -1.09(17) . . . . ?
N17 C57 C58 C59 179.97(13) . . . . ?
N17 C56 C62 C63 58.41(17) . . . . ?
N23 C79 C80 C81 -179.07(14) . . . . ?
N23 C79 C80 C83 2.69(18) . . . . ?
N23 C78 C84 C85 -107.0(3) . . . . ?
N23 C78 C84A C85A -96(3) . . . . ?
N24 C79 C80 C81 0.6(2) . . . . ?
N24 C79 C80 C83 -177.67(13) . . . . ?
N18 C57 C58 C61 177.94(12) . . . . ?
N18 C57 C58 C59 -1.0(2) . . . . ?
C57 N17 C56 N16 1.0(2) . . . . ?
C57 N17 C56 C62 -179.84(12) . . . . ?
C57 C58 C59 C60 178.13(13) . . . . ?
C57 C58 C59 C65 -2.3(2) . . . . ?
C46 N14 C45 N13 -1.0(2) . . . . ?
C46 N14 C45 C51 -178.22(11) . . . . ?
C46 C47 C50 S5 178.69(9) . . . . ?
C46 C47 C50 N13 -0.5(2) . . . . ?
C46 C47 C48 C49 -178.27(13) . . . . ?
C46 C47 C48 C54 0.9(2) . . . . ?
C69 C70 C71 S7 -0.03(15) . . . . ?
C69 C70 C71 C77 -178.59(13) . . . . ?
C68 N20 C67 N19 0.0(2) . . . . ?
C68 N20 C67 C73 -178.71(11) . . . . ?
C68 C69 C70 C71 -178.32(14) . . . . ?
C68 C69 C70 C76 2.2(2) . . . . ?
C68 C69 C72 S7 178.33(9) . . . . ?
C68 C69 C72 N19 -1.40(19) . . . . ?
C70 C69 C68 N20 -178.51(13) . . . . ?
C70 C69 C68 N21 0.6(2) . . . . ?
C70 C69 C72 S7 -0.69(14) . . . . ?
C70 C69 C72 N19 179.58(12) . . . . ?
C47 C48 C49 S5 0.33(15) . . . . ?
C47 C48 C49 C55 178.59(13) . . . . ?
C36 C37 C38 S4 -0.20(14) . . . . ?
C36 C37 C38 C44 178.77(13) . . . . ?
C23 N8 C24 N9 -178.10(12) . . . . ?
C23 N8 C24 C25 2.27(18) . . . . ?
C23 N7 C28 S3 -177.74(10) . . . . ?
C23 N7 C28 C25 1.11(19) . . . . ?
C23 C29 C30 C31 -66.81(15) . . . . ?
C25 C26 C27 S3 0.08(15) . . . . ?
C25 C26 C27 C33 179.20(13) . . . . ?
C3 C4 C5 S1 -0.25(15) . . . . ?
C3 C4 C5 C11 178.94(13) . . . . ?
C24 N8 C23 N7 -1.4(2) . . . . ?
C24 N8 C23 C29 179.14(11) . . . . ?
C24 C25 C26 C27 -177.93(13) . . . . ?
C24 C25 C26 C32 0.0(2) . . . . ?
C24 C25 C28 S3 178.71(9) . . . . ?
C24 C25 C28 N7 -0.25(19) . . . . ?
C35 N11 C34 N10 1.9(2) . . . . ?
C35 N11 C34 C40 -174.84(12) . . . . ?
C35 C36 C39 S4 -179.48(9) . . . . ?
C35 C36 C39 N10 2.60(19) . . . . ?
C35 C36 C37 C38 -179.86(13) . . . . ?
C35 C36 C37 C43 -0.9(2) . . . . ?
C15 C14 C17 S2 -2.16(14) . . . . ?
C15 C14 C17 N4 178.61(12) . . . . ?
C15 C14 C13 N5 -177.97(13) . . . . ?
C15 C14 C13 N6 1.4(2) . . . . ?
C34 N11 C35 N12 -177.90(12) . . . . ?
C34 N11 C35 C36 1.62(18) . . . . ?
C34 N10 C39 S4 -177.28(10) . . . . ?
C34 N10 C39 C36 0.42(19) . . . . ?
C34 C40 C41 C42 174.85(13) . . . . ?
C34 C40 C41A C42A 68.8(10) . . . . ?
C14 C15 C16 S2 -0.37(15) . . . . ?
C14 C15 C16 C22 -177.51(13) . . . . ?
C61 S6 C60 C59 -0.05(11) . . . . ?
C61 S6 C60 C66 178.94(11) . . . . ?
C61 N16 C56 N17 -0.32(19) . . . . ?
C61 N16 C56 C62 -179.50(12) . . . . ?
C61 C58 C59 C60 -0.82(16) . . . . ?
C61 C58 C59 C65 178.78(12) . . . . ?
C1 N2 C2 N3 177.17(12) . . . . ?
C1 N2 C2 C3 -3.02(18) . . . . ?
C1 N1 C6 S1 179.58(10) . . . . ?
C1 N1 C6 C3 -1.3(2) . . . . ?
C1 C7 C8 C9 -65.78(15) . . . . ?
C79 N23 C78 N22 0.3(2) . . . . ?
C79 N23 C78 C84 177.97(15) . . . . ?
C79 N23 C78 C84A 170.3(12) . . . . ?
C16 S2 C17 N4 -179.11(12) . . . . ?
C16 S2 C17 C14 1.63(10) . . . . ?
C16 C15 C14 C17 1.65(16) . . . . ?
C16 C15 C14 C13 -177.11(14) . . . . ?
C39 S4 C38 C37 0.71(11) . . . . ?
C39 S4 C38 C44 -178.39(11) . . . . ?
C39 N10 C34 N11 -2.84(19) . . . . ?
C39 N10 C34 C40 173.83(12) . . . . ?
C39 C36 C35 N11 -3.56(17) . . . . ?
C39 C36 C35 N12 175.93(12) . . . . ?
C39 C36 C37 C38 -0.59(16) . . . . ?
C39 C36 C37 C43 178.41(12) . . . . ?
C6 S1 C5 C4 0.09(11) . . . . ?
C6 S1 C5 C11 -179.21(11) . . . . ?
C6 N1 C1 N2 1.6(2) . . . . ?
C6 N1 C1 C7 -177.04(12) . . . . ?
C6 C3 C4 C5 0.33(16) . . . . ?
C6 C3 C4 C10 179.93(13) . . . . ?
C6 C3 C2 N2 3.06(18) . . . . ?
C6 C3 C2 N3 -177.15(13) . . . . ?
C58 C59 C60 S6 0.49(14) . . . . ?
C58 C59 C60 C66 -178.36(13) . . . . ?
C37 C36 C35 N11 175.71(13) . . . . ?
C37 C36 C35 N12 -4.8(2) . . . . ?
C37 C36 C39 S4 1.11(14) . . . . ?
C37 C36 C39 N10 -176.81(12) . . . . ?
C60 S6 C61 N16 179.34(11) . . . . ?
C60 S6 C61 C58 -0.42(10) . . . . ?
C17 S2 C16 C15 -0.72(11) . . . . ?
C17 S2 C16 C22 176.72(11) . . . . ?
C17 N4 C12 N5 0.93(19) . . . . ?
C17 N4 C12 C18 178.01(11) . . . . ?
C17 C14 C13 N5 3.28(18) . . . . ?
C17 C14 C13 N6 -177.31(13) . . . . ?
C72 S7 C71 C70 -0.30(11) . . . . ?
C72 S7 C71 C77 178.40(11) . . . . ?
C72 N19 C67 N20 1.31(19) . . . . ?
C72 N19 C67 C73 179.98(11) . . . . ?
C72 C69 C68 N20 2.71(18) . . . . ?
C72 C69 C68 N21 -178.19(13) . . . . ?
C72 C69 C70 C71 0.47(16) . . . . ?
C72 C69 C70 C76 -179.01(12) . . . . ?
C4 C3 C6 S1 -0.26(14) . . . . ?
C4 C3 C6 N1 -179.41(13) . . . . ?
C4 C3 C2 N2 -178.78(13) . . . . ?
C4 C3 C2 N3 1.0(2) . . . . ?
C26 C25 C24 N8 175.77(13) . . . . ?
C26 C25 C24 N9 -3.8(2) . . . . ?
C26 C25 C28 S3 0.89(14) . . . . ?
C26 C25 C28 N7 -178.07(12) . . . . ?
C2 N2 C1 N1 0.6(2) . . . . ?
C2 N2 C1 C7 179.21(12) . . . . ?
C2 C3 C6 S1 178.29(9) . . . . ?
C2 C3 C6 N1 -0.9(2) . . . . ?
C2 C3 C4 C5 -177.86(14) . . . . ?
C2 C3 C4 C10 1.7(2) . . . . ?
C83 S8 C82 C81 0.18(11) . . . . ?
C83 S8 C82 C88 -179.68(12) . . . . ?
C83 N22 C78 N23 1.5(2) . . . . ?
C83 N22 C78 C84 -176.25(15) . . . . ?
C83 N22 C78 C84A -169.2(11) . . . . ?
C38 S4 C39 N10 176.99(11) . . . . ?
C38 S4 C39 C36 -1.03(10) . . . . ?
C80 C81 C82 S8 -0.56(15) . . . . ?
C80 C81 C82 C88 179.29(14) . . . . ?
C45 N13 C50 S5 -177.81(10) . . . . ?
C45 N13 C50 C47 1.34(19) . . . . ?
C45 N14 C46 N15 -179.51(12) . . . . ?
C45 N14 C46 C47 1.82(18) . . . . ?
C45 C51 C52 C53 64.76(16) . . . . ?
C67 N19 C72 S7 179.80(10) . . . . ?
C67 N19 C72 C69 -0.50(19) . . . . ?
C67 N20 C68 N21 178.71(12) . . . . ?
C67 N20 C68 C69 -2.14(19) . . . . ?
C67 C73 C74 C75 177.76(12) . . . . ?
C13 N5 C12 N4 0.0(2) . . . . ?
C13 N5 C12 C18 -177.09(12) . . . . ?
C13 C14 C17 S2 176.83(9) . . . . ?
C13 C14 C17 N4 -2.40(19) . . . . ?
C78 N22 C83 S8 -179.89(10) . . . . ?
C78 N22 C83 C80 -1.0(2) . . . . ?
C78 N23 C79 N24 177.89(12) . . . . ?
C78 N23 C79 C80 -2.44(19) . . . . ?
C78 C84 C85 C86 57.1(3) . . . . ?
C78 C84A C85A C86A 89(3) . . . . ?
C12 N4 C17 S2 -178.76(10) . . . . ?
C12 N4 C17 C14 0.38(19) . . . . ?
C12 N5 C13 N6 178.27(12) . . . . ?
C12 N5 C13 C14 -2.29(19) . . . . ?
C12 C18 C19 C20 175.03(12) . . . . ?
C28 S3 C27 C26 0.36(11) . . . . ?
C28 S3 C27 C33 -178.87(11) . . . . ?
C28 N7 C23 N8 -0.27(19) . . . . ?
C28 N7 C23 C29 179.20(11) . . . . ?
C28 C25 C24 N8 -1.50(18) . . . . ?
C28 C25 C24 N9 178.90(12) . . . . ?
C28 C25 C26 C27 -0.63(16) . . . . ?
C28 C25 C26 C32 177.29(12) . . . . ?
C50 S5 C49 C55 -178.49(11) . . . . ?
C50 S5 C49 C48 -0.02(11) . . . . ?
C50 N13 C45 N14 -0.56(19) . . . . ?
C50 N13 C45 C51 176.65(11) . . . . ?
C50 C47 C48 C49 -0.55(16) . . . . ?
C50 C47 C48 C54 178.57(12) . . . . ?
C48 C47 C50 S5 0.53(14) . . . . ?
C48 C47 C50 N13 -178.69(12) . . . . ?
C5 S1 C6 N1 179.30(12) . . . . ?
C5 S1 C6 C3 0.10(11) . . . . ?
C49 S5 C50 N13 178.97(12) . . . . ?
C49 S5 C50 C47 -0.29(10) . . . . ?
C56 N16 C61 S6 179.09(10) . . . . ?
C56 N16 C61 C58 -1.19(19) . . . . ?
C56 N17 C57 N18 -179.26(12) . . . . ?
C56 N17 C57 C58 -0.16(18) . . . . ?
C56 C62 C63 C64 66.21(17) . . . . ?
C71 S7 C72 N19 -179.70(12) . . . . ?
C71 S7 C72 C69 0.56(10) . . . . ?
C27 S3 C28 N7 178.29(12) . . . . ?
C27 S3 C28 C25 -0.71(10) . . . . ?
C82 S8 C83 N22 179.28(12) . . . . ?
C82 S8 C83 C80 0.25(11) . . . . ?
C82 C81 C80 C79 -177.52(14) . . . . ?
C82 C81 C80 C83 0.75(17) . . . . ?
C54 C48 C49 S5 -178.81(10) . . . . ?
C54 C48 C49 C55 -0.5(2) . . . . ?
C21 C15 C14 C17 -175.42(12) . . . . ?
C21 C15 C14 C13 5.8(2) . . . . ?
C21 C15 C16 S2 176.76(10) . . . . ?
C21 C15 C16 C22 -0.4(2) . . . . ?
C43 C37 C38 S4 -179.22(10) . . . . ?
C43 C37 C38 C44 -0.2(2) . . . . ?
C76 C70 C71 S7 179.46(10) . . . . ?
C76 C70 C71 C77 0.9(2) . . . . ?
C65 C59 C60 S6 -179.11(10) . . . . ?
C65 C59 C60 C66 2.0(2) . . . . ?
C10 C4 C5 S1 -179.85(11) . . . . ?
C10 C4 C5 C11 -0.7(2) . . . . ?
C87 C81 C80 C79 2.3(2) . . . . ?
C87 C81 C80 C83 -179.41(13) . . . . ?
C87 C81 C82 S8 179.61(11) . . . . ?
C87 C81 C82 C88 -0.5(2) . . . . ?
C32 C26 C27 S3 -177.86(11) . . . . ?
C32 C26 C27 C33 1.3(2) . . . . ?

_olex2_submission_original_sample_id 4
_olex2_submission_special_instructions 'No special instructions were received'
