# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2024

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

data_sn_3b
_database_code_depnum_ccdc_archive 'CCDC 2280971'
loop_
_audit_author_name
_audit_author_address
'Nattamai S. P. Bhuvanesh'
;The Cambridge Crystallographic data centre
United States of America
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_audit_creation_date             2023-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 N2 S'
_chemical_formula_sum            'C26 H28 N2 S'
_chemical_formula_weight         400.56
_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                   10.4542(5)
_cell_length_b                   10.5463(5)
_cell_length_c                   19.9888(9)
_cell_angle_alpha                78.796(2)
_cell_angle_beta                 80.471(2)
_cell_angle_gamma                87.250(2)
_cell_volume                     2131.71(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      30.460
_cell_measurement_theta_min      2.382
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1261 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.9377.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 1.00 0.00 0.1120
0.00 1.00 1.00 0.0630
0.00 -2.00 -3.00 0.0400
0.00 0.00 1.00 0.1200
0.00 0.00 -1.00 0.1250
3.00 -1.00 0.00 0.0700

_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52784
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.575
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Quest (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Bruker QUEST Mo-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                10586
_reflns_number_total             13036
_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 (Bruker, 2016)'
_computing_data_collection       'APEX 4 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         13036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.030
_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)+(0.0521P)²+0.7363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1170
_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:
 C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C18(H18), C19(H19),
 C21(H21), C22(H22), C30(H30), C31(H31), C34(H34), C35(H35), C37(H37), C38(H38),
  C44(H44), C45(H45), C47(H47), C48(H48)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.13846(3) 0.50720(3) 0.37188(2) 0.01797(7) Uani 1 1 d . . . . .
N1 N 0.05681(11) 0.57035(10) 0.31177(5) 0.0163(2) Uani 1 1 d . . . . .
N2 N 0.08889(10) 0.59464(10) 0.42919(5) 0.0154(2) Uani 1 1 d . . . . .
C1 C -0.01626(12) 0.66690(11) 0.33467(6) 0.0137(2) Uani 1 1 d . . . . .
C2 C 0.00209(12) 0.68122(11) 0.40262(6) 0.0131(2) Uani 1 1 d . . . . .
C3 C -0.07012(12) 0.77692(12) 0.43622(6) 0.0140(2) Uani 1 1 d . . . . .
C4 C -0.15511(12) 0.85248(12) 0.39852(6) 0.0157(2) Uani 1 1 d . . . . .
H4 H -0.205679 0.916528 0.418867 0.019 Uiso 1 1 calc R U . . .
C5 C -0.17071(12) 0.83933(12) 0.33102(6) 0.0155(2) Uani 1 1 d . . . . .
H5 H -0.231036 0.894997 0.308399 0.019 Uiso 1 1 calc R U . . .
C6 C -0.10259(12) 0.74974(12) 0.29678(6) 0.0138(2) Uani 1 1 d . . . . .
C7 C -0.11298(12) 0.74353(12) 0.22440(6) 0.0137(2) Uani 1 1 d . . . . .
C8 C -0.11835(13) 0.85749(12) 0.17620(6) 0.0167(2) Uani 1 1 d . . . . .
H8 H -0.116163 0.938172 0.190378 0.020 Uiso 1 1 calc R U . . .
C9 C -0.12685(13) 0.85561(12) 0.10767(6) 0.0173(2) Uani 1 1 d . . . . .
H9 H -0.131513 0.935102 0.076177 0.021 Uiso 1 1 calc R U . . .
C10 C -0.12869(12) 0.73970(12) 0.08416(6) 0.0153(2) Uani 1 1 d . . . . .
C11 C -0.12364(13) 0.62555(12) 0.13325(6) 0.0180(2) Uani 1 1 d . . . . .
H11 H -0.125178 0.544788 0.119079 0.022 Uiso 1 1 calc R U . . .
C12 C -0.11649(13) 0.62667(12) 0.20173(6) 0.0171(2) Uani 1 1 d . . . . .
H12 H -0.113962 0.547290 0.233544 0.021 Uiso 1 1 calc R U . . .
C13 C -0.12797(12) 0.73508(13) 0.00786(6) 0.0175(2) Uani 1 1 d . . . . .
C14 C 0.00970(14) 0.69863(17) -0.02369(7) 0.0279(3) Uani 1 1 d . . . . .
H14A H 0.069294 0.767578 -0.023690 0.042 Uiso 1 1 calc R U . . .
H14B H 0.010092 0.687304 -0.071243 0.042 Uiso 1 1 calc R U . . .
H14C H 0.037597 0.617730 0.003712 0.042 Uiso 1 1 calc R U . . .
C15 C -0.16612(15) 0.86526(14) -0.03336(7) 0.0246(3) Uani 1 1 d . . . . .
H15A H -0.251169 0.893157 -0.011779 0.037 Uiso 1 1 calc R U . . .
H15B H -0.170335 0.856333 -0.080838 0.037 Uiso 1 1 calc R U . . .
H15C H -0.101299 0.929705 -0.033874 0.037 Uiso 1 1 calc R U . . .
C16 C -0.22302(14) 0.63383(14) 0.00060(7) 0.0234(3) Uani 1 1 d . . . . .
H16A H -0.198990 0.548745 0.025371 0.035 Uiso 1 1 calc R U . . .
H16B H -0.219507 0.630949 -0.048380 0.035 Uiso 1 1 calc R U . . .
H16C H -0.311233 0.657189 0.020181 0.035 Uiso 1 1 calc R U . . .
C17 C -0.05911(12) 0.79152(12) 0.50711(6) 0.0141(2) Uani 1 1 d . . . . .
C18 C 0.05787(12) 0.76942(12) 0.53295(6) 0.0160(2) Uani 1 1 d . . . . .
H18 H 0.133732 0.747825 0.503752 0.019 Uiso 1 1 calc R U . . .
C19 C 0.06516(12) 0.77853(12) 0.60086(6) 0.0163(2) Uani 1 1 d . . . . .
H19 H 0.146147 0.763483 0.616922 0.020 Uiso 1 1 calc R U . . .
C20 C -0.04385(12) 0.80927(12) 0.64580(6) 0.0143(2) Uani 1 1 d . . . . .
C21 C -0.16036(12) 0.83358(12) 0.61919(6) 0.0153(2) Uani 1 1 d . . . . .
H21 H -0.236034 0.856149 0.648208 0.018 Uiso 1 1 calc R U . . .
C22 C -0.16788(12) 0.82549(12) 0.55155(6) 0.0154(2) Uani 1 1 d . . . . .
H22 H -0.248256 0.843314 0.535060 0.019 Uiso 1 1 calc R U . . .
C23 C -0.04164(12) 0.81154(12) 0.72186(6) 0.0159(2) Uani 1 1 d . . . . .
C24 C -0.11932(14) 0.69650(13) 0.76676(6) 0.0205(3) Uani 1 1 d . . . . .
H24A H -0.207633 0.700814 0.755875 0.031 Uiso 1 1 calc R U . . .
H24B H -0.122802 0.699961 0.815668 0.031 Uiso 1 1 calc R U . . .
H24C H -0.077005 0.615461 0.757334 0.031 Uiso 1 1 calc R U . . .
C25 C 0.09640(13) 0.80175(14) 0.73917(7) 0.0220(3) Uani 1 1 d . . . . .
H25A H 0.093225 0.807747 0.787732 0.033 Uiso 1 1 calc R U . . .
H25B H 0.148191 0.872500 0.709613 0.033 Uiso 1 1 calc R U . . .
H25C H 0.136033 0.718760 0.731225 0.033 Uiso 1 1 calc R U . . .
C26 C -0.10486(13) 0.93814(13) 0.73971(7) 0.0194(2) Uani 1 1 d . . . . .
H26A H -0.058236 1.011930 0.709758 0.029 Uiso 1 1 calc R U . . .
H26B H -0.100966 0.940521 0.788095 0.029 Uiso 1 1 calc R U . . .
H26C H -0.195641 0.942563 0.732633 0.029 Uiso 1 1 calc R U . . .
S2 S 0.28178(3) 0.48670(3) 0.53568(2) 0.01478(7) Uani 1 1 d . . . . .
N3 N 0.36545(10) 0.42034(10) 0.59451(5) 0.0145(2) Uani 1 1 d . . . . .
N4 N 0.34284(10) 0.41551(10) 0.47280(5) 0.0146(2) Uani 1 1 d . . . . .
C27 C 0.44750(11) 0.33444(11) 0.56702(6) 0.0124(2) Uani 1 1 d . . . . .
C28 C 0.43482(11) 0.33208(11) 0.49632(6) 0.0128(2) Uani 1 1 d . . . . .
C29 C 0.51334(12) 0.24690(12) 0.45798(6) 0.0137(2) Uani 1 1 d . . . . .
C30 C 0.59881(12) 0.16892(12) 0.49391(6) 0.0155(2) Uani 1 1 d . . . . .
H30 H 0.652585 0.110261 0.470867 0.019 Uiso 1 1 calc R U . . .
C31 C 0.61099(12) 0.17128(12) 0.56303(6) 0.0152(2) Uani 1 1 d . . . . .
H31 H 0.671818 0.113512 0.583965 0.018 Uiso 1 1 calc R U . . .
C32 C 0.53978(12) 0.25245(12) 0.60163(6) 0.0136(2) Uani 1 1 d . . . . .
C33 C 0.56072(12) 0.25397(11) 0.67284(6) 0.0136(2) Uani 1 1 d . . . . .
C34 C 0.68259(12) 0.21860(12) 0.69160(6) 0.0163(2) Uani 1 1 d . . . . .
H34 H 0.750467 0.195556 0.658016 0.020 Uiso 1 1 calc R U . . .
C35 C 0.70658(12) 0.21639(12) 0.75787(6) 0.0161(2) Uani 1 1 d . . . . .
H35 H 0.790487 0.191720 0.768648 0.019 Uiso 1 1 calc R U . . .
C36 C 0.61074(12) 0.24944(12) 0.80918(6) 0.0144(2) Uani 1 1 d . . . . .
C37 C 0.48865(12) 0.28426(13) 0.79051(6) 0.0175(2) Uani 1 1 d . . . . .
H37 H 0.420727 0.306374 0.824353 0.021 Uiso 1 1 calc R U . . .
C38 C 0.46387(12) 0.28746(12) 0.72402(6) 0.0163(2) Uani 1 1 d . . . . .
H38 H 0.380132 0.312692 0.713147 0.020 Uiso 1 1 calc R U . . .
C39 C 0.63577(13) 0.24793(13) 0.88244(6) 0.0178(2) Uani 1 1 d . . . . .
C40 C 0.54531(15) 0.14921(15) 0.93339(7) 0.0260(3) Uani 1 1 d . . . . .
H40A H 0.454956 0.171338 0.928076 0.039 Uiso 1 1 calc R U . . .
H40B H 0.557162 0.151208 0.980790 0.039 Uiso 1 1 calc R U . . .
H40C H 0.566337 0.062377 0.923673 0.039 Uiso 1 1 calc R U . . .
C41 C 0.77570(14) 0.20974(16) 0.89151(7) 0.0272(3) Uani 1 1 d . . . . .
H41A H 0.795946 0.124198 0.879830 0.041 Uiso 1 1 calc R U . . .
H41B H 0.786072 0.207220 0.939589 0.041 Uiso 1 1 calc R U . . .
H41C H 0.834775 0.273340 0.860920 0.041 Uiso 1 1 calc R U . . .
C42 C 0.60851(17) 0.38268(15) 0.89966(8) 0.0300(3) Uani 1 1 d . . . . .
H42A H 0.666416 0.444923 0.867240 0.045 Uiso 1 1 calc R U . . .
H42B H 0.623491 0.381607 0.946888 0.045 Uiso 1 1 calc R U . . .
H42C H 0.518137 0.407858 0.895903 0.045 Uiso 1 1 calc R U . . .
C43 C 0.50926(12) 0.24010(12) 0.38511(6) 0.0139(2) Uani 1 1 d . . . . .
C44 C 0.49203(13) 0.34908(12) 0.33453(6) 0.0173(2) Uani 1 1 d . . . . .
H44 H 0.471718 0.430530 0.347591 0.021 Uiso 1 1 calc R U . . .
C45 C 0.50440(13) 0.33907(12) 0.26548(6) 0.0182(2) Uani 1 1 d . . . . .
H45 H 0.492148 0.414390 0.232225 0.022 Uiso 1 1 calc R U . . .
C46 C 0.53437(12) 0.22143(12) 0.24327(6) 0.0154(2) Uani 1 1 d . . . . .
C47 C 0.54312(12) 0.11195(12) 0.29464(6) 0.0170(2) Uani 1 1 d . . . . .
H47 H 0.557225 0.029480 0.282025 0.020 Uiso 1 1 calc R U . . .
C48 C 0.53161(12) 0.12137(12) 0.36365(6) 0.0163(2) Uani 1 1 d . . . . .
H48 H 0.539114 0.045206 0.397173 0.020 Uiso 1 1 calc R U . . .
C49 C 0.55793(13) 0.21498(13) 0.16617(6) 0.0177(2) Uani 1 1 d . . . . .
C50 C 0.61496(18) 0.08441(16) 0.15333(8) 0.0317(4) Uani 1 1 d . . . . .
H50A H 0.694273 0.066187 0.173904 0.048 Uiso 1 1 calc R U . . .
H50B H 0.635494 0.086482 0.103491 0.048 Uiso 1 1 calc R U . . .
H50C H 0.551756 0.016661 0.174357 0.048 Uiso 1 1 calc R U . . .
C51 C 0.65491(14) 0.31989(16) 0.12714(7) 0.0271(3) Uani 1 1 d . . . . .
H51A H 0.618854 0.405248 0.133049 0.041 Uiso 1 1 calc R U . . .
H51B H 0.670910 0.315638 0.077906 0.041 Uiso 1 1 calc R U . . .
H51C H 0.736670 0.305558 0.145620 0.041 Uiso 1 1 calc R U . . .
C52 C 0.43067(14) 0.23916(15) 0.13689(7) 0.0242(3) Uani 1 1 d . . . . .
H52A H 0.369258 0.171062 0.160224 0.036 Uiso 1 1 calc R U . . .
H52B H 0.447532 0.238525 0.087246 0.036 Uiso 1 1 calc R U . . .
H52C H 0.393772 0.323366 0.144462 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.6093(11) . ?
S1 N2 1.6123(11) . ?
N1 C1 1.3493(16) . ?
N2 C2 1.3531(15) . ?
C1 C2 1.4399(16) . ?
C1 C6 1.4300(16) . ?
C2 C3 1.4359(17) . ?
C3 C4 1.3830(17) . ?
C3 C17 1.4784(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.4192(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3760(17) . ?
C6 C7 1.4829(16) . ?
C7 C8 1.3919(17) . ?
C7 C12 1.3974(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3914(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3943(17) . ?
C10 C11 1.4024(17) . ?
C10 C13 1.5342(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.3855(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.5355(19) . ?
C13 C15 1.5296(19) . ?
C13 C16 1.5357(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.3971(17) . ?
C17 C22 1.4002(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3939(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.3963(17) . ?
C20 C21 1.4014(17) . ?
C20 C23 1.5290(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.3865(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.5385(18) . ?
C23 C25 1.5330(18) . ?
C23 C26 1.5392(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
S2 N3 1.6122(10) . ?
S2 N4 1.6144(11) . ?
N3 C27 1.3495(16) . ?
N4 C28 1.3519(15) . ?
C27 C28 1.4462(15) . ?
C27 C32 1.4370(16) . ?
C28 C29 1.4342(17) . ?
C29 C30 1.3794(17) . ?
C29 C43 1.4798(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.4133(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.3740(17) . ?
C32 C33 1.4787(16) . ?
C33 C34 1.4005(17) . ?
C33 C38 1.3998(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.3839(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.3937(17) . ?
C36 C37 1.4010(17) . ?
C36 C39 1.5265(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.3896(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.5424(19) . ?
C39 C41 1.5290(19) . ?
C39 C42 1.5291(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.4016(17) . ?
C43 C48 1.3979(17) . ?
C44 H44 0.9500 . ?
C44 C45 1.3889(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.4019(17) . ?
C46 C47 1.3987(17) . ?
C46 C49 1.5341(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.3871(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.5248(19) . ?
C49 C51 1.540(2) . ?
C49 C52 1.5314(18) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
N1 S1 N2 101.12(6) . . ?
C1 N1 S1 106.67(8) . . ?
C2 N2 S1 106.58(8) . . ?
N1 C1 C2 112.96(10) . . ?
N1 C1 C6 125.18(11) . . ?
C6 C1 C2 121.86(11) . . ?
N2 C2 C1 112.68(10) . . ?
N2 C2 C3 126.41(11) . . ?
C3 C2 C1 120.88(11) . . ?
C2 C3 C17 122.93(11) . . ?
C4 C3 C2 115.30(11) . . ?
C4 C3 C17 121.74(11) . . ?
C3 C4 H4 118.3 . . ?
C3 C4 C5 123.42(11) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.10(11) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C7 122.15(11) . . ?
C5 C6 C1 115.38(11) . . ?
C5 C6 C7 122.40(11) . . ?
C8 C7 C6 119.63(11) . . ?
C8 C7 C12 117.77(11) . . ?
C12 C7 C6 122.59(11) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.32(12) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.49(11) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 116.66(11) . . ?
C9 C10 C13 122.41(11) . . ?
C11 C10 C13 120.83(11) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.18(12) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.58(11) . . ?
C11 C12 H12 119.7 . . ?
C10 C13 C14 108.40(10) . . ?
C10 C13 C16 110.79(11) . . ?
C14 C13 C16 109.13(11) . . ?
C15 C13 C10 112.26(11) . . ?
C15 C13 C14 108.40(12) . . ?
C15 C13 C16 107.80(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C3 121.94(11) . . ?
C18 C17 C22 117.50(11) . . ?
C22 C17 C3 120.54(11) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.11(11) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.51(11) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 117.08(11) . . ?
C19 C20 C23 123.01(11) . . ?
C21 C20 C23 119.86(11) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.60(11) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.17(11) . . ?
C21 C22 H22 119.4 . . ?
C20 C23 C24 108.83(10) . . ?
C20 C23 C25 112.42(10) . . ?
C20 C23 C26 109.64(10) . . ?
C24 C23 C26 109.07(10) . . ?
C25 C23 C24 108.48(11) . . ?
C25 C23 C26 108.34(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 S2 N4 101.20(5) . . ?
C27 N3 S2 106.74(8) . . ?
C28 N4 S2 106.44(8) . . ?
N3 C27 C28 112.69(10) . . ?
N3 C27 C32 125.80(11) . . ?
C32 C27 C28 121.51(11) . . ?
N4 C28 C27 112.93(10) . . ?
N4 C28 C29 125.80(11) . . ?
C29 C28 C27 121.27(11) . . ?
C28 C29 C43 124.99(11) . . ?
C30 C29 C28 114.88(11) . . ?
C30 C29 C43 120.13(11) . . ?
C29 C30 H30 118.1 . . ?
C29 C30 C31 123.78(11) . . ?
C31 C30 H30 118.1 . . ?
C30 C31 H31 118.2 . . ?
C32 C31 C30 123.66(11) . . ?
C32 C31 H31 118.2 . . ?
C27 C32 C33 124.02(11) . . ?
C31 C32 C27 114.89(10) . . ?
C31 C32 C33 121.09(11) . . ?
C34 C33 C32 119.37(11) . . ?
C38 C33 C32 123.50(11) . . ?
C38 C33 C34 117.12(11) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.63(11) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.66(11) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C37 116.73(11) . . ?
C35 C36 C39 122.30(11) . . ?
C37 C36 C39 120.97(11) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.01(12) . . ?
C38 C37 H37 119.0 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.84(11) . . ?
C37 C38 H38 119.6 . . ?
C36 C39 C40 108.92(11) . . ?
C36 C39 C41 112.57(11) . . ?
C36 C39 C42 109.37(11) . . ?
C41 C39 C40 108.09(11) . . ?
C41 C39 C42 108.03(12) . . ?
C42 C39 C40 109.82(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C29 123.20(11) . . ?
C48 C43 C29 119.33(11) . . ?
C48 C43 C44 117.34(11) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.60(11) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 118.9 . . ?
C44 C45 C46 122.14(11) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C49 121.06(11) . . ?
C47 C46 C45 116.69(11) . . ?
C47 C46 C49 122.24(11) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.33(11) . . ?
C48 C47 H47 119.3 . . ?
C43 C48 H48 119.2 . . ?
C47 C48 C43 121.66(11) . . ?
C47 C48 H48 119.2 . . ?
C46 C49 C51 109.16(11) . . ?
C50 C49 C46 111.86(11) . . ?
C50 C49 C51 107.88(12) . . ?
C50 C49 C52 108.90(12) . . ?
C52 C49 C46 110.20(10) . . ?
C52 C49 C51 108.78(11) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
S1 N1 C1 C2 0.03(13) . . . . ?
S1 N1 C1 C6 179.16(10) . . . . ?
S1 N2 C2 C1 -0.01(13) . . . . ?
S1 N2 C2 C3 178.24(10) . . . . ?
N1 S1 N2 C2 0.02(10) . . . . ?
N1 C1 C2 N2 -0.01(15) . . . . ?
N1 C1 C2 C3 -178.38(11) . . . . ?
N1 C1 C6 C5 178.04(12) . . . . ?
N1 C1 C6 C7 -4.81(19) . . . . ?
N2 S1 N1 C1 -0.03(10) . . . . ?
N2 C2 C3 C4 -178.72(12) . . . . ?
N2 C2 C3 C17 -0.94(19) . . . . ?
C1 C2 C3 C4 -0.59(17) . . . . ?
C1 C2 C3 C17 177.18(11) . . . . ?
C1 C6 C7 C8 -136.52(13) . . . . ?
C1 C6 C7 C12 42.87(18) . . . . ?
C2 C1 C6 C5 -2.90(17) . . . . ?
C2 C1 C6 C7 174.24(11) . . . . ?
C2 C3 C4 C5 -0.66(18) . . . . ?
C2 C3 C17 C18 34.44(18) . . . . ?
C2 C3 C17 C22 -144.05(12) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C3 C17 C18 C19 -177.35(11) . . . . ?
C3 C17 C22 C21 176.93(11) . . . . ?
C4 C3 C17 C18 -147.93(13) . . . . ?
C4 C3 C17 C22 33.58(18) . . . . ?
C4 C5 C6 C1 1.67(18) . . . . ?
C4 C5 C6 C7 -175.46(11) . . . . ?
C5 C6 C7 C8 40.42(17) . . . . ?
C5 C6 C7 C12 -140.19(13) . . . . ?
C6 C1 C2 N2 -179.17(11) . . . . ?
C6 C1 C2 C3 2.46(18) . . . . ?
C6 C7 C8 C9 179.38(12) . . . . ?
C6 C7 C12 C11 -178.70(12) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C8 C7 C12 C11 0.70(19) . . . . ?
C8 C9 C10 C11 0.99(19) . . . . ?
C8 C9 C10 C13 -175.42(12) . . . . ?
C9 C10 C11 C12 -0.33(19) . . . . ?
C9 C10 C13 C14 102.37(14) . . . . ?
C9 C10 C13 C15 -17.35(17) . . . . ?
C9 C10 C13 C16 -137.91(13) . . . . ?
C10 C11 C12 C7 -0.5(2) . . . . ?
C11 C10 C13 C14 -73.89(15) . . . . ?
C11 C10 C13 C15 166.39(12) . . . . ?
C11 C10 C13 C16 45.83(16) . . . . ?
C12 C7 C8 C9 -0.04(19) . . . . ?
C13 C10 C11 C12 176.14(12) . . . . ?
C17 C3 C4 C5 -178.46(11) . . . . ?
C17 C18 C19 C20 0.37(19) . . . . ?
C18 C17 C22 C21 -1.63(18) . . . . ?
C18 C19 C20 C21 -1.46(18) . . . . ?
C18 C19 C20 C23 175.90(11) . . . . ?
C19 C20 C21 C22 1.02(18) . . . . ?
C19 C20 C23 C24 -109.50(13) . . . . ?
C19 C20 C23 C25 10.70(17) . . . . ?
C19 C20 C23 C26 131.27(13) . . . . ?
C20 C21 C22 C17 0.53(19) . . . . ?
C21 C20 C23 C24 67.80(14) . . . . ?
C21 C20 C23 C25 -172.00(11) . . . . ?
C21 C20 C23 C26 -51.43(15) . . . . ?
C22 C17 C18 C19 1.19(18) . . . . ?
C23 C20 C21 C22 -176.43(11) . . . . ?
S2 N3 C27 C28 0.84(12) . . . . ?
S2 N3 C27 C32 -179.49(10) . . . . ?
S2 N4 C28 C27 -0.09(12) . . . . ?
S2 N4 C28 C29 179.20(10) . . . . ?
N3 S2 N4 C28 0.53(9) . . . . ?
N3 C27 C28 N4 -0.51(15) . . . . ?
N3 C27 C28 C29 -179.84(11) . . . . ?
N3 C27 C32 C31 178.88(11) . . . . ?
N3 C27 C32 C33 -2.05(19) . . . . ?
N4 S2 N3 C27 -0.82(9) . . . . ?
N4 C28 C29 C30 -178.73(11) . . . . ?
N4 C28 C29 C43 2.29(19) . . . . ?
C27 C28 C29 C30 0.51(17) . . . . ?
C27 C28 C29 C43 -178.47(11) . . . . ?
C27 C32 C33 C34 -151.81(12) . . . . ?
C27 C32 C33 C38 29.15(18) . . . . ?
C28 C27 C32 C31 -1.48(17) . . . . ?
C28 C27 C32 C33 177.59(11) . . . . ?
C28 C29 C30 C31 -0.47(18) . . . . ?
C28 C29 C43 C44 37.54(18) . . . . ?
C28 C29 C43 C48 -146.67(12) . . . . ?
C29 C30 C31 C32 -0.6(2) . . . . ?
C29 C43 C44 C45 172.28(12) . . . . ?
C29 C43 C48 C47 -172.77(11) . . . . ?
C30 C29 C43 C44 -141.39(13) . . . . ?
C30 C29 C43 C48 34.40(17) . . . . ?
C30 C31 C32 C27 1.57(18) . . . . ?
C30 C31 C32 C33 -177.53(11) . . . . ?
C31 C32 C33 C34 27.20(17) . . . . ?
C31 C32 C33 C38 -151.83(12) . . . . ?
C32 C27 C28 N4 179.81(11) . . . . ?
C32 C27 C28 C29 0.48(17) . . . . ?
C32 C33 C34 C35 -178.93(11) . . . . ?
C32 C33 C38 C37 178.53(12) . . . . ?
C33 C34 C35 C36 -0.1(2) . . . . ?
C34 C33 C38 C37 -0.52(18) . . . . ?
C34 C35 C36 C37 0.38(18) . . . . ?
C34 C35 C36 C39 -179.79(12) . . . . ?
C35 C36 C37 C38 -0.74(19) . . . . ?
C35 C36 C39 C40 -118.61(13) . . . . ?
C35 C36 C39 C41 1.26(17) . . . . ?
C35 C36 C39 C42 121.36(14) . . . . ?
C36 C37 C38 C33 0.8(2) . . . . ?
C37 C36 C39 C40 61.22(15) . . . . ?
C37 C36 C39 C41 -178.91(12) . . . . ?
C37 C36 C39 C42 -58.81(16) . . . . ?
C38 C33 C34 C35 0.16(18) . . . . ?
C39 C36 C37 C38 179.42(12) . . . . ?
C43 C29 C30 C31 178.57(11) . . . . ?
C43 C44 C45 C46 -0.1(2) . . . . ?
C44 C43 C48 C47 3.26(18) . . . . ?
C44 C45 C46 C47 4.04(19) . . . . ?
C44 C45 C46 C49 -175.17(12) . . . . ?
C45 C46 C47 C48 -4.37(19) . . . . ?
C45 C46 C49 C50 168.56(13) . . . . ?
C45 C46 C49 C51 49.25(16) . . . . ?
C45 C46 C49 C52 -70.14(16) . . . . ?
C46 C47 C48 C43 0.8(2) . . . . ?
C47 C46 C49 C50 -10.60(18) . . . . ?
C47 C46 C49 C51 -129.91(13) . . . . ?
C47 C46 C49 C52 110.69(14) . . . . ?
C48 C43 C44 C45 -3.59(19) . . . . ?
C49 C46 C47 C48 174.83(12) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id SNB_230616_Q_3b
_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_sn_4c
_database_code_depnum_ccdc_archive 'CCDC 2280972'
loop_
_audit_author_name
_audit_author_address
'Nattamai S. P. Bhuvanesh'
;The Cambridge Crystallographic data centre
United States of America
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 N3 S'
_chemical_formula_sum            'C23 H19 N3 S'
_chemical_formula_weight         369.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.6072(8)
_cell_length_b                   11.1203(8)
_cell_length_c                   16.1456(13)
_cell_angle_alpha                82.187(3)
_cell_angle_beta                 78.421(3)
_cell_angle_gamma                83.462(3)
_cell_volume                     1841.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.342
_cell_measurement_theta_min      2.813
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1390 before and 0.1032 after correction.
The Ratio of minimum to maximum transmission is 0.6267.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_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            39485
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.383
_diffrn_reflns_theta_min         2.813
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker Venture Cu-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6221
_reflns_number_total             7000
_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 (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.051
_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)+(0.0768P)²+1.9828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1495
_refine_special_details          
;
Crystals of this samples were large and were of poor quality. 
One of the larger crystals was cracked and a smaller thin crystal 
was used to collect the data. 
Elongated ellipsoids and nearby residual electron density peaks 
on the atoms [C20b - C23b] indicated disorder which was modeled 
successfully between two positions each with an occupancy ratio 
of 0.52. Appropriate restraints and constraints were added to 
keep the bond distances, angles, and thermal ellipsoids meaningful. 
;
_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. Restrained distances
 C20B-C17B \\sim C20C-C17B
 with sigma of 0.02
 C21C-C20C \\sim C22B-C20B \\sim C22C-C20C \\sim C23B-C20B \\sim C23C-C20C
\\sim C21B-C20B
 with sigma of 0.01
 C21B-C22B \\sim C22B-C23B \\sim C23B-C21B \\sim C21C-C22C \\sim C22C-C23C
\\sim C23C-C21C
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C17B \\sim C20B \\sim C21B \\sim C22B \\sim C23B \\sim C20C \\sim C21C \\sim
C22C \\sim C23C: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
Uanis(C20B) = Uanis(C20C)
4. Rigid body (RIGU) restrains
 C17B, C20B, C21B, C22B, C23B, C20C, C21C, C22C, C23C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C20C)=Sof(C21C)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22C)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=Sof(C23C)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C20B)=Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22B)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C12B(H12B),
 C13B(H13B), C15B(H15B), C16B(H16B), C18B(H18B), C19B(H19B)
6.b Idealised Me refined as rotating group:
 C21(H21G,H21H,H21I), C22(H22G,H22H,H22I), C23(H23G,H23H,H23I), C21B(H21A,H21B,
 H21C), C22B(H22A,H22B,H22C), C23B(H23A,H23B,H23C), C21C(H21D,H21E,H21F),
 C22C(H22D,H22E,H22F), C23C(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.69453(5) 0.46604(4) 0.44978(3) 0.02200(15) Uani 1 1 d . . . . .
N1 N 0.6309(2) 0.39047(18) 1.02089(13) 0.0341(5) Uani 1 1 d . . . . .
N2 N 0.66591(16) 0.41570(15) 0.54966(11) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.61320(17) 0.37974(15) 0.41164(11) 0.0212(4) Uani 1 1 d . . . . .
C1 C 0.5919(2) 0.34078(18) 0.87632(13) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.5619(2) 0.43357(18) 0.81399(14) 0.0236(4) Uani 1 1 d . . . . .
H2 H 0.552126 0.516152 0.825155 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5463(2) 0.40532(18) 0.73596(13) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.526769 0.468941 0.693640 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5591(2) 0.28405(18) 0.71868(13) 0.0213(4) Uani 1 1 d . . . . .
C5 C 0.5866(2) 0.19179(19) 0.78260(13) 0.0259(5) Uani 1 1 d . . . . .
H5 H 0.593095 0.108970 0.772368 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6044(2) 0.21922(19) 0.86020(14) 0.0267(5) Uani 1 1 d . . . . .
H6 H 0.625129 0.155802 0.902333 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6129(2) 0.36954(19) 0.95705(14) 0.0265(5) Uani 1 1 d . . . . .
C8 C 0.54048(19) 0.25306(17) 0.63593(13) 0.0195(4) Uani 1 1 d . . . . .
C9 C 0.58933(19) 0.32400(17) 0.55750(13) 0.0188(4) Uani 1 1 d . . . . .
C10 C 0.56007(19) 0.30205(17) 0.47795(12) 0.0182(4) Uani 1 1 d . . . . .
C11 C 0.48252(19) 0.20559(17) 0.47376(13) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.44574(19) 0.13447(17) 0.54987(13) 0.0200(4) Uani 1 1 d . . . . .
H12 H 0.399453 0.066266 0.549645 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4731(2) 0.15737(18) 0.62862(13) 0.0213(4) Uani 1 1 d . . . . .
H13 H 0.443700 0.104400 0.678385 0.026 Uiso 1 1 calc R U . . .
C14 C 0.44175(19) 0.18701(17) 0.39406(13) 0.0191(4) Uani 1 1 d . . . . .
C15 C 0.5179(2) 0.21528(19) 0.31383(13) 0.0240(4) Uani 1 1 d . . . . .
H15 H 0.600748 0.242649 0.309859 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4744(2) 0.20404(19) 0.23974(13) 0.0243(4) Uani 1 1 d . . . . .
H16 H 0.528159 0.224854 0.186264 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3537(2) 0.16296(17) 0.24154(13) 0.0203(4) Uani 1 1 d . . . . .
C18 C 0.2799(2) 0.13126(17) 0.32193(13) 0.0211(4) Uani 1 1 d . . . . .
H18 H 0.198551 0.100721 0.325927 0.025 Uiso 1 1 calc R U . . .
C19 C 0.32251(19) 0.14327(17) 0.39654(13) 0.0198(4) Uani 1 1 d . . . . .
H19 H 0.269386 0.121264 0.450059 0.024 Uiso 1 1 calc R U . . .
C20 C 0.3035(2) 0.16482(19) 0.15863(13) 0.0241(4) Uani 1 1 d . . . . .
C21 C 0.2608(3) 0.2989(2) 0.13052(17) 0.0410(7) Uani 1 1 d . . . . .
H21G H 0.195618 0.331350 0.176085 0.061 Uiso 1 1 calc R U . . .
H21H H 0.223926 0.303698 0.079035 0.061 Uiso 1 1 calc R U . . .
H21I H 0.335710 0.346883 0.118577 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4112(2) 0.1177(2) 0.08879(14) 0.0294(5) Uani 1 1 d . . . . .
H22G H 0.478530 0.174584 0.073715 0.044 Uiso 1 1 calc R U . . .
H22H H 0.375231 0.111062 0.038406 0.044 Uiso 1 1 calc R U . . .
H22I H 0.448658 0.037379 0.109698 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1883(2) 0.0890(2) 0.17037(14) 0.0274(5) Uani 1 1 d . . . . .
H23G H 0.211735 0.005798 0.194638 0.041 Uiso 1 1 calc R U . . .
H23H H 0.164219 0.087050 0.115079 0.041 Uiso 1 1 calc R U . . .
H23I H 0.114957 0.125679 0.208918 0.041 Uiso 1 1 calc R U . . .
S1B S 0.85195(5) 0.55443(4) 0.62969(3) 0.02295(15) Uani 1 1 d . . . . .
N1B N 1.2425(2) 0.9205(2) 0.97001(15) 0.0413(5) Uani 1 1 d . . . . .
N2B N 0.94474(17) 0.63304(15) 0.66493(11) 0.0220(4) Uani 1 1 d . . . . .
N3B N 0.87744(17) 0.60477(14) 0.52983(11) 0.0203(4) Uani 1 1 d . . . . .
C1B C 1.1853(2) 0.8723(2) 0.83008(14) 0.0250(4) Uani 1 1 d . . . . .
C2B C 1.1712(2) 0.75220(19) 0.81984(13) 0.0243(4) Uani 1 1 d . . . . .
H2B H 1.183219 0.688461 0.863856 0.029 Uiso 1 1 calc R U . . .
C3B C 1.1397(2) 0.72609(18) 0.74527(13) 0.0222(4) Uani 1 1 d . . . . .
H3B H 1.128953 0.644405 0.738881 0.027 Uiso 1 1 calc R U . . .
C4B C 1.12343(19) 0.81894(18) 0.67921(13) 0.0207(4) Uani 1 1 d . . . . .
C5B C 1.1393(2) 0.93889(19) 0.69034(14) 0.0240(4) Uani 1 1 d . . . . .
H5B H 1.129164 1.002617 0.645961 0.029 Uiso 1 1 calc R U . . .
C6B C 1.1694(2) 0.96596(19) 0.76491(15) 0.0276(5) Uani 1 1 d . . . . .
H6B H 1.179133 1.047703 0.771743 0.033 Uiso 1 1 calc R U . . .
C7B C 1.2171(2) 0.8990(2) 0.90808(15) 0.0304(5) Uani 1 1 d . . . . .
C8B C 1.08913(19) 0.79372(17) 0.59924(13) 0.0200(4) Uani 1 1 d . . . . .
C9B C 1.00156(19) 0.70555(17) 0.59713(13) 0.0195(4) Uani 1 1 d . . . . .
C10B C 0.96335(19) 0.68975(16) 0.51944(13) 0.0186(4) Uani 1 1 d . . . . .
C11B C 1.01500(19) 0.75771(17) 0.43986(13) 0.0194(4) Uani 1 1 d . . . . .
C12B C 1.1003(2) 0.83967(18) 0.44486(13) 0.0221(4) Uani 1 1 d . . . . .
H12B H 1.136888 0.886887 0.393967 0.027 Uiso 1 1 calc R U . . .
C13B C 1.1365(2) 0.85738(18) 0.52171(14) 0.0220(4) Uani 1 1 d . . . . .
H13B H 1.196111 0.915719 0.519932 0.026 Uiso 1 1 calc R U . . .
C14B C 0.9810(2) 0.73912(17) 0.35855(13) 0.0205(4) Uani 1 1 d . . . . .
C15B C 0.8577(2) 0.71339(17) 0.35310(13) 0.0209(4) Uani 1 1 d . . . . .
H15B H 0.792324 0.709569 0.402888 0.025 Uiso 1 1 calc R U . . .
C16B C 0.8283(2) 0.69321(18) 0.27636(14) 0.0257(4) Uani 1 1 d . . . . .
H16B H 0.743638 0.674775 0.274759 0.031 Uiso 1 1 calc R U . . .
C17B C 0.9214(2) 0.6996(2) 0.20136(14) 0.0289(5) Uani 1 1 d D U . . .
C18B C 1.0434(2) 0.7284(2) 0.20668(14) 0.0307(5) Uani 1 1 d . . . . .
H18B H 1.107787 0.735524 0.156451 0.037 Uiso 1 1 calc R U . . .
C19B C 1.0737(2) 0.74693(19) 0.28333(14) 0.0261(4) Uani 1 1 d . . . . .
H19B H 1.158486 0.765194 0.284842 0.031 Uiso 1 1 calc R U . . .
C20B C 0.8682(5) 0.6871(4) 0.1205(4) 0.0257(11) Uani 0.517(4) 1 d D U P A 1
C21B C 0.8449(5) 0.5525(3) 0.1258(3) 0.0335(11) Uani 0.517(4) 1 d D U P A 1
H21A H 0.925668 0.501703 0.130094 0.050 Uiso 0.517(4) 1 calc R U P A 1
H21B H 0.815052 0.538490 0.074566 0.050 Uiso 0.517(4) 1 calc R U P A 1
H21C H 0.779194 0.531272 0.176133 0.050 Uiso 0.517(4) 1 calc R U P A 1
C22B C 0.7416(4) 0.7652(4) 0.1105(3) 0.0289(10) Uani 0.517(4) 1 d D U P A 1
H22A H 0.673904 0.743602 0.159521 0.043 Uiso 0.517(4) 1 calc R U P A 1
H22B H 0.715423 0.750109 0.058203 0.043 Uiso 0.517(4) 1 calc R U P A 1
H22C H 0.754923 0.851601 0.107273 0.043 Uiso 0.517(4) 1 calc R U P A 1
C23B C 0.9715(5) 0.7199(5) 0.0419(4) 0.0319(13) Uani 0.517(4) 1 d D U P A 1
H23A H 0.989138 0.804978 0.039716 0.048 Uiso 0.517(4) 1 calc R U P A 1
H23B H 0.940365 0.709010 -0.009553 0.048 Uiso 0.517(4) 1 calc R U P A 1
H23C H 1.050928 0.666628 0.045348 0.048 Uiso 0.517(4) 1 calc R U P A 1
C20C C 0.9113(5) 0.6612(5) 0.1142(4) 0.0257(11) Uani 0.483(4) 1 d D U P A 2
C21C C 0.7737(4) 0.6280(5) 0.1193(3) 0.0339(12) Uani 0.483(4) 1 d D U P A 2
H21D H 0.753711 0.562608 0.165784 0.051 Uiso 0.483(4) 1 calc R U P A 2
H21E H 0.766544 0.600494 0.065414 0.051 Uiso 0.483(4) 1 calc R U P A 2
H21F H 0.712587 0.699758 0.129946 0.051 Uiso 0.483(4) 1 calc R U P A 2
C22C C 0.9399(6) 0.7705(5) 0.0470(4) 0.0359(16) Uani 0.483(4) 1 d D U P A 2
H22D H 0.874690 0.838508 0.059887 0.054 Uiso 0.483(4) 1 calc R U P A 2
H22E H 0.937649 0.747958 -0.009303 0.054 Uiso 0.483(4) 1 calc R U P A 2
H22F H 1.025699 0.794927 0.047228 0.054 Uiso 0.483(4) 1 calc R U P A 2
C23C C 1.0062(4) 0.5512(4) 0.0882(3) 0.0334(12) Uani 0.483(4) 1 d D U P A 2
H23D H 1.094958 0.574224 0.077861 0.050 Uiso 0.483(4) 1 calc R U P A 2
H23E H 0.988426 0.525995 0.036109 0.050 Uiso 0.483(4) 1 calc R U P A 2
H23F H 0.995437 0.483588 0.133971 0.050 Uiso 0.483(4) 1 calc R U P A 2


_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 N2 1.6135(17) . ?
S1 N3 1.6145(18) . ?
N1 C7 1.143(3) . ?
N2 C9 1.352(3) . ?
N3 C10 1.352(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.398(3) . ?
C1 C7 1.448(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(3) . ?
C4 C5 1.403(3) . ?
C4 C8 1.480(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.433(3) . ?
C8 C13 1.378(3) . ?
C9 C10 1.438(3) . ?
C10 C11 1.440(3) . ?
C11 C12 1.379(3) . ?
C11 C14 1.484(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.421(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(3) . ?
C14 C19 1.397(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(3) . ?
C17 C18 1.397(3) . ?
C17 C20 1.534(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.542(3) . ?
C20 C22 1.536(3) . ?
C20 C23 1.529(3) . ?
C21 H21G 0.9800 . ?
C21 H21H 0.9800 . ?
C21 H21I 0.9800 . ?
C22 H22G 0.9800 . ?
C22 H22H 0.9800 . ?
C22 H22I 0.9800 . ?
C23 H23G 0.9800 . ?
C23 H23H 0.9800 . ?
C23 H23I 0.9800 . ?
S1B N2B 1.6163(18) . ?
S1B N3B 1.6124(17) . ?
N1B C7B 1.148(3) . ?
N2B C9B 1.348(3) . ?
N3B C10B 1.358(3) . ?
C1B C2B 1.396(3) . ?
C1B C6B 1.398(3) . ?
C1B C7B 1.443(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.387(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.403(3) . ?
C4B C5B 1.403(3) . ?
C4B C8B 1.479(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.385(3) . ?
C6B H6B 0.9500 . ?
C8B C9B 1.433(3) . ?
C8B C13B 1.381(3) . ?
C9B C10B 1.431(3) . ?
C10B C11B 1.439(3) . ?
C11B C12B 1.376(3) . ?
C11B C14B 1.475(3) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.414(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.392(3) . ?
C14B C19B 1.400(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.389(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.399(3) . ?
C17B C18B 1.390(3) . ?
C17B C20B 1.551(6) . ?
C17B C20C 1.552(7) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.386(3) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.533(5) . ?
C20B C22B 1.538(5) . ?
C20B C23B 1.532(5) . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C20C C21C 1.530(6) . ?
C20C C22C 1.530(6) . ?
C20C C23C 1.541(5) . ?
C21C H21D 0.9800 . ?
C21C H21E 0.9800 . ?
C21C H21F 0.9800 . ?
C22C H22D 0.9800 . ?
C22C H22E 0.9800 . ?
C22C H22F 0.9800 . ?
C23C H23D 0.9800 . ?
C23C H23E 0.9800 . ?
C23C H23F 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
N2 S1 N3 101.31(9) . . ?
C9 N2 S1 106.10(14) . . ?
C10 N3 S1 106.49(14) . . ?
C2 C1 C6 119.89(19) . . ?
C2 C1 C7 120.53(18) . . ?
C6 C1 C7 119.57(18) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.06(18) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.76(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.47(19) . . ?
C3 C4 C8 121.05(17) . . ?
C5 C4 C8 120.46(18) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.18(19) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.62(18) . . ?
C5 C6 H6 120.2 . . ?
N1 C7 C1 178.8(2) . . ?
C9 C8 C4 121.48(18) . . ?
C13 C8 C4 123.08(18) . . ?
C13 C8 C9 115.42(18) . . ?
N2 C9 C8 124.97(18) . . ?
N2 C9 C10 113.41(17) . . ?
C8 C9 C10 121.62(18) . . ?
N3 C10 C9 112.67(18) . . ?
N3 C10 C11 126.21(18) . . ?
C9 C10 C11 121.12(17) . . ?
C10 C11 C14 122.38(17) . . ?
C12 C11 C10 114.96(18) . . ?
C12 C11 C14 122.63(18) . . ?
C11 C12 H12 118.1 . . ?
C11 C12 C13 123.74(19) . . ?
C13 C12 H12 118.1 . . ?
C8 C13 C12 122.85(18) . . ?
C8 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C11 122.13(18) . . ?
C19 C14 C11 120.64(18) . . ?
C19 C14 C15 117.21(19) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.03(19) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C20 120.26(18) . . ?
C18 C17 C16 116.49(18) . . ?
C18 C17 C20 123.03(19) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.76(19) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.31(19) . . ?
C18 C19 H19 119.3 . . ?
C17 C20 C21 106.84(17) . . ?
C17 C20 C22 110.61(17) . . ?
C22 C20 C21 108.80(19) . . ?
C23 C20 C17 112.32(17) . . ?
C23 C20 C21 109.04(19) . . ?
C23 C20 C22 109.14(18) . . ?
C20 C21 H21G 109.5 . . ?
C20 C21 H21H 109.5 . . ?
C20 C21 H21I 109.5 . . ?
H21G C21 H21H 109.5 . . ?
H21G C21 H21I 109.5 . . ?
H21H C21 H21I 109.5 . . ?
C20 C22 H22G 109.5 . . ?
C20 C22 H22H 109.5 . . ?
C20 C22 H22I 109.5 . . ?
H22G C22 H22H 109.5 . . ?
H22G C22 H22I 109.5 . . ?
H22H C22 H22I 109.5 . . ?
C20 C23 H23G 109.5 . . ?
C20 C23 H23H 109.5 . . ?
C20 C23 H23I 109.5 . . ?
H23G C23 H23H 109.5 . . ?
H23G C23 H23I 109.5 . . ?
H23H C23 H23I 109.5 . . ?
N3B S1B N2B 101.24(9) . . ?
C9B N2B S1B 106.27(14) . . ?
C10B N3B S1B 106.15(14) . . ?
C2B C1B C6B 120.1(2) . . ?
C2B C1B C7B 119.6(2) . . ?
C6B C1B C7B 120.3(2) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B C1B 119.88(19) . . ?
C3B C2B H2B 120.1 . . ?
C2B C3B H3B 119.6 . . ?
C2B C3B C4B 120.74(19) . . ?
C4B C3B H3B 119.6 . . ?
C3B C4B C5B 118.54(19) . . ?
C3B C4B C8B 121.85(18) . . ?
C5B C4B C8B 119.61(18) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B C4B 121.10(19) . . ?
C6B C5B H5B 119.4 . . ?
C1B C6B H6B 120.2 . . ?
C5B C6B C1B 119.61(19) . . ?
C5B C6B H6B 120.2 . . ?
N1B C7B C1B 179.8(3) . . ?
C9B C8B C4B 122.65(18) . . ?
C13B C8B C4B 121.71(18) . . ?
C13B C8B C9B 115.60(19) . . ?
N2B C9B C8B 125.55(19) . . ?
N2B C9B C10B 113.32(18) . . ?
C10B C9B C8B 121.11(18) . . ?
N3B C10B C9B 113.01(17) . . ?
N3B C10B C11B 125.36(19) . . ?
C9B C10B C11B 121.62(18) . . ?
C10B C11B C14B 122.45(18) . . ?
C12B C11B C10B 115.11(19) . . ?
C12B C11B C14B 122.43(18) . . ?
C11B C12B H12B 118.2 . . ?
C11B C12B C13B 123.52(19) . . ?
C13B C12B H12B 118.2 . . ?
C8B C13B C12B 123.00(19) . . ?
C8B C13B H13B 118.5 . . ?
C12B C13B H13B 118.5 . . ?
C15B C14B C11B 122.15(18) . . ?
C15B C14B C19B 117.53(19) . . ?
C19B C14B C11B 120.32(19) . . ?
C14B C15B H15B 119.3 . . ?
C16B C15B C14B 121.3(2) . . ?
C16B C15B H15B 119.3 . . ?
C15B C16B H16B 119.4 . . ?
C15B C16B C17B 121.1(2) . . ?
C17B C16B H16B 119.4 . . ?
C16B C17B C20B 114.0(3) . . ?
C16B C17B C20C 127.6(3) . . ?
C18B C17B C16B 117.3(2) . . ?
C18B C17B C20B 128.2(3) . . ?
C18B C17B C20C 114.5(3) . . ?
C17B C18B H18B 119.1 . . ?
C19B C18B C17B 121.7(2) . . ?
C19B C18B H18B 119.1 . . ?
C14B C19B H19B 119.5 . . ?
C18B C19B C14B 120.9(2) . . ?
C18B C19B H19B 119.5 . . ?
C21B C20B C17B 105.9(4) . . ?
C21B C20B C22B 108.5(4) . . ?
C22B C20B C17B 115.6(4) . . ?
C23B C20B C17B 108.7(4) . . ?
C23B C20B C21B 109.3(4) . . ?
C23B C20B C22B 108.5(4) . . ?
C20B C21B H21A 109.5 . . ?
C20B C21B H21B 109.5 . . ?
C20B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C20B C22B H22A 109.5 . . ?
C20B C22B H22B 109.5 . . ?
C20B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C20B C23B H23A 109.5 . . ?
C20B C23B H23B 109.5 . . ?
C20B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C21C C20C C17B 108.4(4) . . ?
C21C C20C C23C 108.4(4) . . ?
C22C C20C C17B 107.5(5) . . ?
C22C C20C C21C 110.1(4) . . ?
C22C C20C C23C 108.8(4) . . ?
C23C C20C C17B 113.5(4) . . ?
C20C C21C H21D 109.5 . . ?
C20C C21C H21E 109.5 . . ?
C20C C21C H21F 109.5 . . ?
H21D C21C H21E 109.5 . . ?
H21D C21C H21F 109.5 . . ?
H21E C21C H21F 109.5 . . ?
C20C C22C H22D 109.5 . . ?
C20C C22C H22E 109.5 . . ?
C20C C22C H22F 109.5 . . ?
H22D C22C H22E 109.5 . . ?
H22D C22C H22F 109.5 . . ?
H22E C22C H22F 109.5 . . ?
C20C C23C H23D 109.5 . . ?
C20C C23C H23E 109.5 . . ?
C20C C23C H23F 109.5 . . ?
H23D C23C H23E 109.5 . . ?
H23D C23C H23F 109.5 . . ?
H23E C23C H23F 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
S1 N2 C9 C8 179.91(16) . . . . ?
S1 N2 C9 C10 0.17(19) . . . . ?
S1 N3 C10 C9 1.77(19) . . . . ?
S1 N3 C10 C11 -177.86(16) . . . . ?
N2 S1 N3 C10 -1.53(15) . . . . ?
N2 C9 C10 N3 -1.3(2) . . . . ?
N2 C9 C10 C11 178.33(17) . . . . ?
N3 S1 N2 C9 0.80(15) . . . . ?
N3 C10 C11 C12 176.46(18) . . . . ?
N3 C10 C11 C14 -5.5(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C3 C4 C8 178.99(19) . . . . ?
C3 C4 C5 C6 -1.8(3) . . . . ?
C3 C4 C8 C9 40.8(3) . . . . ?
C3 C4 C8 C13 -137.5(2) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C4 C8 C9 N2 6.8(3) . . . . ?
C4 C8 C9 C10 -173.42(17) . . . . ?
C4 C8 C13 C12 174.28(18) . . . . ?
C5 C4 C8 C9 -140.9(2) . . . . ?
C5 C4 C8 C13 40.8(3) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C7 C1 C2 C3 177.8(2) . . . . ?
C7 C1 C6 C5 -178.9(2) . . . . ?
C8 C4 C5 C6 179.9(2) . . . . ?
C8 C9 C10 N3 178.92(17) . . . . ?
C8 C9 C10 C11 -1.4(3) . . . . ?
C9 C8 C13 C12 -4.1(3) . . . . ?
C9 C10 C11 C12 -3.1(3) . . . . ?
C9 C10 C11 C14 174.89(17) . . . . ?
C10 C11 C12 C13 4.2(3) . . . . ?
C10 C11 C14 C15 31.7(3) . . . . ?
C10 C11 C14 C19 -146.49(19) . . . . ?
C11 C12 C13 C8 -0.6(3) . . . . ?
C11 C14 C15 C16 -176.10(18) . . . . ?
C11 C14 C19 C18 176.66(17) . . . . ?
C12 C11 C14 C15 -150.5(2) . . . . ?
C12 C11 C14 C19 31.4(3) . . . . ?
C13 C8 C9 N2 -174.76(18) . . . . ?
C13 C8 C9 C10 5.0(3) . . . . ?
C14 C11 C12 C13 -173.83(18) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C14 C19 C18 -1.6(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C15 C16 C17 C20 173.48(19) . . . . ?
C16 C17 C18 C19 1.8(3) . . . . ?
C16 C17 C20 C21 -74.5(3) . . . . ?
C16 C17 C20 C22 43.7(2) . . . . ?
C16 C17 C20 C23 165.95(19) . . . . ?
C17 C18 C19 C14 -0.4(3) . . . . ?
C18 C17 C20 C21 99.9(2) . . . . ?
C18 C17 C20 C22 -141.85(19) . . . . ?
C18 C17 C20 C23 -19.6(3) . . . . ?
C19 C14 C15 C16 2.1(3) . . . . ?
C20 C17 C18 C19 -172.79(18) . . . . ?
S1B N2B C9B C8B 178.03(16) . . . . ?
S1B N2B C9B C10B -0.2(2) . . . . ?
S1B N3B C10B C9B 0.20(19) . . . . ?
S1B N3B C10B C11B 179.23(16) . . . . ?
N2B S1B N3B C10B -0.29(15) . . . . ?
N2B C9B C10B N3B 0.0(2) . . . . ?
N2B C9B C10B C11B -179.06(17) . . . . ?
N3B S1B N2B C9B 0.29(15) . . . . ?
N3B C10B C11B C12B 179.64(18) . . . . ?
N3B C10B C11B C14B -1.5(3) . . . . ?
C1B C2B C3B C4B 0.9(3) . . . . ?
C2B C1B C6B C5B 0.2(3) . . . . ?
C2B C3B C4B C5B -0.3(3) . . . . ?
C2B C3B C4B C8B -179.67(19) . . . . ?
C3B C4B C5B C6B -0.4(3) . . . . ?
C3B C4B C8B C9B 37.5(3) . . . . ?
C3B C4B C8B C13B -144.8(2) . . . . ?
C4B C5B C6B C1B 0.5(3) . . . . ?
C4B C8B C9B N2B -2.7(3) . . . . ?
C4B C8B C9B C10B 175.44(17) . . . . ?
C4B C8B C13B C12B -176.68(18) . . . . ?
C5B C4B C8B C9B -141.9(2) . . . . ?
C5B C4B C8B C13B 35.7(3) . . . . ?
C6B C1B C2B C3B -0.9(3) . . . . ?
C7B C1B C2B C3B 179.5(2) . . . . ?
C7B C1B C6B C5B 179.8(2) . . . . ?
C8B C4B C5B C6B 178.98(19) . . . . ?
C8B C9B C10B N3B -178.32(17) . . . . ?
C8B C9B C10B C11B 2.6(3) . . . . ?
C9B C8B C13B C12B 1.1(3) . . . . ?
C9B C10B C11B C12B -1.4(3) . . . . ?
C9B C10B C11B C14B 177.40(17) . . . . ?
C10B C11B C12B C13B 0.2(3) . . . . ?
C10B C11B C14B C15B 36.3(3) . . . . ?
C10B C11B C14B C19B -143.7(2) . . . . ?
C11B C12B C13B C8B -0.1(3) . . . . ?
C11B C14B C15B C16B -178.40(17) . . . . ?
C11B C14B C19B C18B 179.30(19) . . . . ?
C12B C11B C14B C15B -145.0(2) . . . . ?
C12B C11B C14B C19B 35.1(3) . . . . ?
C13B C8B C9B N2B 179.53(18) . . . . ?
C13B C8B C9B C10B -2.4(3) . . . . ?
C14B C11B C12B C13B -178.66(18) . . . . ?
C14B C15B C16B C17B -0.8(3) . . . . ?
C15B C14B C19B C18B -0.7(3) . . . . ?
C15B C16B C17B C18B -0.8(3) . . . . ?
C15B C16B C17B C20B -174.3(3) . . . . ?
C15B C16B C17B C20C 170.1(3) . . . . ?
C16B C17B C18B C19B 1.7(3) . . . . ?
C16B C17B C20B C21B -73.4(4) . . . . ?
C16B C17B C20B C22B 46.9(4) . . . . ?
C16B C17B C20B C23B 169.2(3) . . . . ?
C16B C17B C20C C21C 6.8(5) . . . . ?
C16B C17B C20C C22C 125.8(4) . . . . ?
C16B C17B C20C C23C -113.7(4) . . . . ?
C17B C18B C19B C14B -1.0(3) . . . . ?
C18B C17B C20B C21B 114.0(4) . . . . ?
C18B C17B C20B C22B -125.7(4) . . . . ?
C18B C17B C20B C23B -3.4(5) . . . . ?
C18B C17B C20C C21C 177.9(3) . . . . ?
C18B C17B C20C C22C -63.1(4) . . . . ?
C18B C17B C20C C23C 57.4(4) . . . . ?
C19B C14B C15B C16B 1.6(3) . . . . ?
C20B C17B C18B C19B 174.2(3) . . . . ?
C20C C17B C18B C19B -170.4(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id SNB_230616_V_4c
_olex2_submission_special_instructions 'No special instructions were received'
