# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_om36
_database_code_depnum_ccdc_archive 'CCDC 2366440'
loop_
_audit_author_name
_audit_author_address
'SURAJIT DUARI'
;Calcutta University
India
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-04-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 N O2'
_chemical_formula_sum            'C21 H17 N O2'
_chemical_formula_weight         315.36
_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'
O O 0.0106 0.0060 '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                   6.0708(12)
_cell_length_b                   12.580(2)
_cell_length_c                   21.139(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.779(7)
_cell_angle_gamma                90
_cell_volume                     1613.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7321
_cell_measurement_temperature    229.24
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1538 before and 0.1135 after correction.
The Ratio of minimum to maximum transmission is 0.6746.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16013
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_temperature      229.24
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_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           1.0
_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                2781
_reflns_number_total             3487
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.051(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+0.5215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1824
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C9(H9)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
1.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_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
O1 O 0.8393(2) 0.43173(11) 0.45961(8) 0.0589(5) Uani 1 1 d . . . . .
O2 O 0.7934(3) 0.27723(13) 0.51381(9) 0.0710(5) Uani 1 1 d . . . . .
N1 N 0.5154(2) 0.35196(12) 0.45129(7) 0.0384(4) Uani 1 1 d . . . . .
C1 C 0.7188(3) 0.34454(15) 0.47898(10) 0.0461(5) Uani 1 1 d . . . . .
C2 C 0.5037(3) 0.44272(14) 0.41338(8) 0.0349(4) Uani 1 1 d . . . . .
C3 C 0.7062(3) 0.49160(14) 0.41920(8) 0.0367(4) Uani 1 1 d . . . . .
C4 C 0.7583(3) 0.58342(14) 0.38727(9) 0.0405(4) Uani 1 1 d . . . . .
H4 H 0.897954 0.615167 0.392294 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5954(3) 0.62729(14) 0.34719(8) 0.0343(4) Uani 1 1 d . . . . .
C6 C 0.3918(3) 0.57875(19) 0.34147(11) 0.0565(6) Uani 1 1 d . . . . .
H6 H 0.283117 0.609424 0.314599 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3410(3) 0.4856(2) 0.37419(12) 0.0620(7) Uani 1 1 d . . . . .
H7 H 0.201613 0.453489 0.369606 0.074 Uiso 1 1 calc R U . . .
C8 C 0.3421(4) 0.27421(18) 0.45963(12) 0.0592(6) Uani 1 1 d . . . . .
H8A H 0.302575 0.242131 0.419121 0.089 Uiso 1 1 calc R U . . .
H8B H 0.213961 0.308981 0.476515 0.089 Uiso 1 1 calc R U . . .
H8C H 0.393865 0.219535 0.488837 0.089 Uiso 1 1 calc R U . . .
C9 C 0.6353(3) 0.72954(13) 0.30984(8) 0.0341(4) Uani 1 1 d . . . . .
H9 H 0.499955 0.741682 0.283509 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8242(3) 0.72064(13) 0.26362(7) 0.0350(4) Uani 1 1 d . . . . .
C11 C 0.8730(4) 0.62532(17) 0.23537(10) 0.0556(6) Uani 1 1 d . . . . .
H11 H 0.795030 0.563906 0.246515 0.067 Uiso 1 1 calc R U . . .
C12 C 1.0351(5) 0.61812(19) 0.19074(11) 0.0657(7) Uani 1 1 d . . . . .
H12 H 1.063540 0.552361 0.171520 0.079 Uiso 1 1 calc R U . . .
C13 C 1.1542(4) 0.70587(18) 0.17442(9) 0.0534(6) Uani 1 1 d . . . . .
H13 H 1.265335 0.700578 0.144587 0.064 Uiso 1 1 calc R U . . .
C14 C 1.1092(4) 0.80088(18) 0.20203(10) 0.0572(6) Uani 1 1 d . . . . .
H14 H 1.189618 0.861624 0.190993 0.069 Uiso 1 1 calc R U . . .
C15 C 0.9461(4) 0.80901(16) 0.24624(10) 0.0519(5) Uani 1 1 d . . . . .
H15 H 0.917453 0.875304 0.264770 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6571(3) 0.82531(13) 0.35413(7) 0.0336(4) Uani 1 1 d . . . . .
C17 C 0.8450(3) 0.84283(14) 0.39183(8) 0.0412(4) Uani 1 1 d . . . . .
H17 H 0.965370 0.796203 0.389307 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8568(4) 0.92824(16) 0.43311(9) 0.0500(5) Uani 1 1 d . . . . .
H18 H 0.984189 0.938436 0.458815 0.060 Uiso 1 1 calc R U . . .
C19 C 0.6830(4) 0.99859(16) 0.43681(9) 0.0503(5) Uani 1 1 d . . . . .
H19 H 0.692421 1.057041 0.464469 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4971(4) 0.98246(19) 0.39989(12) 0.0593(6) Uani 1 1 d . . . . .
H20 H 0.378173 1.030005 0.402230 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4830(3) 0.89600(17) 0.35884(10) 0.0523(5) Uani 1 1 d . . . . .
H21 H 0.353742 0.885380 0.333989 0.063 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
O1 C1 1.387(2) . ?
O1 C3 1.381(2) . ?
O2 C1 1.201(2) . ?
N1 C1 1.353(2) . ?
N1 C2 1.395(2) . ?
N1 C8 1.451(2) . ?
C2 C3 1.377(2) . ?
C2 C7 1.379(3) . ?
C3 C4 1.380(2) . ?
C4 H4 0.9400 . ?
C4 C5 1.396(2) . ?
C5 C6 1.380(3) . ?
C5 C9 1.532(2) . ?
C6 H6 0.9400 . ?
C6 C7 1.400(3) . ?
C7 H7 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9 0.9900 . ?
C9 C10 1.533(2) . ?
C9 C16 1.529(2) . ?
C10 C11 1.376(3) . ?
C10 C15 1.391(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.387(3) . ?
C12 H12 0.9400 . ?
C12 C13 1.370(3) . ?
C13 H13 0.9400 . ?
C13 C14 1.362(3) . ?
C14 H14 0.9400 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.388(3) . ?
C16 C21 1.388(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9400 . ?
C19 C20 1.367(3) . ?
C20 H20 0.9400 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C1 108.08(14) . . ?
C1 N1 C2 109.54(15) . . ?
C1 N1 C8 123.79(17) . . ?
C2 N1 C8 126.66(16) . . ?
O2 C1 O1 123.09(19) . . ?
O2 C1 N1 129.44(19) . . ?
N1 C1 O1 107.47(16) . . ?
C3 C2 N1 106.54(15) . . ?
C3 C2 C7 120.00(17) . . ?
C7 C2 N1 133.45(16) . . ?
C2 C3 O1 108.38(15) . . ?
C2 C3 C4 123.23(16) . . ?
C4 C3 O1 128.38(16) . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.32(15) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 C9 121.60(15) . . ?
C6 C5 C4 119.60(17) . . ?
C6 C5 C9 118.80(16) . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.49(18) . . ?
C7 C6 H6 118.8 . . ?
C2 C7 C6 117.36(18) . . ?
C2 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9 106.1 . . ?
C5 C9 C10 113.60(14) . . ?
C10 C9 H9 106.1 . . ?
C16 C9 C5 110.97(13) . . ?
C16 C9 H9 106.1 . . ?
C16 C9 C10 113.29(14) . . ?
C11 C10 C9 121.04(16) . . ?
C11 C10 C15 117.26(17) . . ?
C15 C10 C9 121.63(15) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.27(19) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.01(18) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.08(19) . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C9 122.04(15) . . ?
C21 C16 C9 119.81(16) . . ?
C21 C16 C17 118.12(17) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.71(19) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.41(19) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.9(2) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 177.86(18) . . . . ?
N1 C2 C3 O1 0.25(19) . . . . ?
N1 C2 C3 C4 178.66(16) . . . . ?
N1 C2 C7 C6 -178.25(19) . . . . ?
C1 O1 C3 C2 0.2(2) . . . . ?
C1 O1 C3 C4 -178.11(18) . . . . ?
C1 N1 C2 C3 -0.62(19) . . . . ?
C1 N1 C2 C7 177.9(2) . . . . ?
C2 N1 C1 O1 0.7(2) . . . . ?
C2 N1 C1 O2 -178.7(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 O1 C1 O2 178.9(2) . . . . ?
C3 O1 C1 N1 -0.6(2) . . . . ?
C3 C2 C7 C6 0.1(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C9 179.57(15) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C4 C5 C9 C10 60.7(2) . . . . ?
C4 C5 C9 C16 -68.3(2) . . . . ?
C5 C6 C7 C2 0.2(4) . . . . ?
C5 C9 C10 C11 30.8(2) . . . . ?
C5 C9 C10 C15 -152.29(18) . . . . ?
C5 C9 C16 C17 74.46(19) . . . . ?
C5 C9 C16 C21 -103.56(18) . . . . ?
C6 C5 C9 C10 -120.23(19) . . . . ?
C6 C5 C9 C16 110.75(19) . . . . ?
C7 C2 C3 O1 -178.50(19) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C8 N1 C1 O1 179.28(18) . . . . ?
C8 N1 C1 O2 -0.1(4) . . . . ?
C8 N1 C2 C3 -179.10(18) . . . . ?
C8 N1 C2 C7 -0.6(3) . . . . ?
C9 C5 C6 C7 -179.6(2) . . . . ?
C9 C10 C11 C12 176.2(2) . . . . ?
C9 C10 C15 C14 -176.76(19) . . . . ?
C9 C16 C17 C18 -177.73(16) . . . . ?
C9 C16 C21 C20 178.56(18) . . . . ?
C10 C9 C16 C17 -54.7(2) . . . . ?
C10 C9 C16 C21 127.26(17) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C11 C10 C15 C14 0.3(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C10 0.0(4) . . . . ?
C15 C10 C11 C12 -0.9(3) . . . . ?
C16 C9 C10 C11 158.62(17) . . . . ?
C16 C9 C10 C15 -24.5(2) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C16 C21 C20 0.5(3) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
####################################################################### 
# 
# 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_sdom186
_database_code_depnum_ccdc_archive 'CCDC 2366659'
loop_
_audit_author_name
_audit_author_address
'SURAJIT DUARI'
;Calcutta University
India
;
_audit_update_record             
;
2024-06-29 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 N O S'
_chemical_formula_sum            'C15 H13 N O S'
_chemical_formula_weight         255.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.3265(16)
_cell_length_b                   6.1652(8)
_cell_length_c                   31.478(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2586.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5589
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1452 before and 0.0995 after correction.
The Ratio of minimum to maximum transmission is 0.6237.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30386
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.588
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                3461
_reflns_number_total             5878
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1329 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.40(10)
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5878
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.043
_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)+(0.0650P)²+0.7114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), N2(H2), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
 C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C)
;
_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 0.22305(11) -0.1095(3) 0.57146(6) 0.0643(6) Uani 1 1 d . . . . .
O1 O 0.2421(3) 0.2291(8) 0.51958(15) 0.0660(14) Uani 1 1 d . . . . .
N1 N 0.3805(5) 0.0133(8) 0.5315(3) 0.050(2) Uani 1 1 d . . . . .
H1 H 0.421649 0.084732 0.514676 0.060 Uiso 1 1 calc R U . . .
C1 C 0.2840(4) 0.0718(13) 0.5367(2) 0.0538(16) Uani 1 1 d . . . . .
C2 C 0.4102(4) -0.1669(11) 0.5543(2) 0.0471(15) Uani 1 1 d . . . . .
C3 C 0.3351(4) -0.2546(10) 0.5789(2) 0.0498(15) Uani 1 1 d . . . . .
C4 C 0.3526(5) -0.4312(13) 0.6053(3) 0.0587(18) Uani 1 1 d . . . . .
H4 H 0.299969 -0.489210 0.622183 0.070 Uiso 1 1 calc R U . . .
C5 C 0.4471(7) -0.5210(12) 0.6066(4) 0.060(3) Uani 1 1 d . . . . .
C6 C 0.5224(5) -0.4313(12) 0.5803(3) 0.0579(19) Uani 1 1 d . . . . .
H6 H 0.587266 -0.495248 0.580398 0.069 Uiso 1 1 calc R U . . .
C7 C 0.5056(4) -0.2576(11) 0.5548(2) 0.0551(17) Uani 1 1 d . . . . .
H7 H 0.557890 -0.199277 0.537742 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4765(6) -0.7132(12) 0.6343(2) 0.0639(18) Uani 1 1 d . . . . .
H8 H 0.505006 -0.826827 0.615131 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5591(5) -0.6519(12) 0.6664(3) 0.0582(17) Uani 1 1 d . . . . .
C10 C 0.5607(7) -0.4540(16) 0.6866(4) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.510390 -0.349449 0.680404 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6350(7) -0.4058(14) 0.7160(3) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.635909 -0.267195 0.729201 0.099 Uiso 1 1 calc R U . . .
C12 C 0.7077(7) -0.5562(18) 0.7263(3) 0.082(3) Uani 1 1 d . . . . .
H12 H 0.758444 -0.523153 0.746496 0.098 Uiso 1 1 calc R U . . .
C13 C 0.7047(6) -0.7579(16) 0.7064(3) 0.077(2) Uani 1 1 d . . . . .
H13 H 0.753473 -0.864816 0.713156 0.092 Uiso 1 1 calc R U . . .
C14 C 0.6314(5) -0.8025(13) 0.6770(2) 0.0641(19) Uani 1 1 d . . . . .
H14 H 0.630433 -0.940661 0.663627 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3886(6) -0.8155(14) 0.6579(3) 0.086(3) Uani 1 1 d . . . . .
H15A H 0.362879 -0.712966 0.679040 0.128 Uiso 1 1 calc R U . . .
H15B H 0.411153 -0.948046 0.672176 0.128 Uiso 1 1 calc R U . . .
H15C H 0.335330 -0.851180 0.637617 0.128 Uiso 1 1 calc R U . . .
S2 S 0.52202(11) 0.6094(3) 0.42891(6) 0.0652(6) Uani 1 1 d . . . . .
O2 O 0.5031(3) 0.2737(9) 0.48121(16) 0.0687(15) Uani 1 1 d . . . . .
N2 N 0.3649(5) 0.4889(8) 0.4693(3) 0.0487(19) Uani 1 1 d . . . . .
H2 H 0.323806 0.419583 0.486484 0.058 Uiso 1 1 calc R U . . .
C16 C 0.4611(5) 0.4283(13) 0.4643(2) 0.0549(16) Uani 1 1 d . . . . .
C17 C 0.3341(4) 0.6693(11) 0.44558(19) 0.0446(14) Uani 1 1 d . . . . .
C18 C 0.4107(4) 0.7547(10) 0.4213(2) 0.0507(16) Uani 1 1 d . . . . .
C19 C 0.3927(5) 0.9308(14) 0.3952(3) 0.0594(18) Uani 1 1 d . . . . .
H19 H 0.445012 0.988851 0.378086 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2966(7) 1.0227(11) 0.3941(4) 0.055(2) Uani 1 1 d . . . . .
C21 C 0.2221(5) 0.9364(13) 0.4194(3) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.157264 1.000408 0.418993 0.074 Uiso 1 1 calc R U . . .
C22 C 0.2392(4) 0.7604(11) 0.4451(2) 0.0507(16) Uani 1 1 d . . . . .
H22 H 0.186934 0.702342 0.462239 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2701(6) 1.2167(12) 0.3660(3) 0.070(2) Uani 1 1 d . . . . .
H23 H 0.243458 1.330918 0.385579 0.083 Uiso 1 1 calc R U . . .
C24 C 0.1873(5) 1.1683(11) 0.3351(2) 0.0581(17) Uani 1 1 d . . . . .
C25 C 0.1759(7) 0.9749(14) 0.3147(4) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.221574 0.860956 0.320864 0.087 Uiso 1 1 calc R U . . .
C26 C 0.1010(7) 0.9375(17) 0.2854(3) 0.078(2) Uani 1 1 d . . . . .
H26 H 0.096396 0.800567 0.271734 0.094 Uiso 1 1 calc R U . . .
C27 C 0.0337(6) 1.0962(15) 0.2761(3) 0.078(2) Uani 1 1 d . . . . .
H27 H -0.018966 1.070276 0.256447 0.094 Uiso 1 1 calc R U . . .
C28 C 0.0430(6) 1.2932(17) 0.2955(3) 0.078(2) Uani 1 1 d . . . . .
H28 H -0.003369 1.405689 0.289100 0.094 Uiso 1 1 calc R U . . .
C29 C 0.1196(5) 1.3304(12) 0.3244(2) 0.0642(19) Uani 1 1 d . . . . .
H29 H 0.125830 1.469516 0.337079 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3586(6) 1.3171(15) 0.3435(3) 0.088(3) Uani 1 1 d . . . . .
H30A H 0.410571 1.353981 0.364320 0.131 Uiso 1 1 calc R U . . .
H30B H 0.336958 1.448920 0.328715 0.131 Uiso 1 1 calc R U . . .
H30C H 0.385760 1.213638 0.322861 0.131 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.763(7) . ?
S1 C3 1.756(6) . ?
O1 C1 1.243(8) . ?
N1 H1 0.8800 . ?
N1 C1 1.345(9) . ?
N1 C2 1.382(9) . ?
C2 C3 1.377(8) . ?
C2 C7 1.389(8) . ?
C3 C4 1.389(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(10) . ?
C5 C6 1.414(12) . ?
C5 C8 1.523(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.356(10) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.540(10) . ?
C8 C15 1.523(10) . ?
C9 C10 1.377(12) . ?
C9 C14 1.379(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(11) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
S2 C16 1.775(7) . ?
S2 C18 1.749(6) . ?
O2 C16 1.226(8) . ?
N2 H2 0.8800 . ?
N2 C16 1.344(9) . ?
N2 C17 1.401(9) . ?
C17 C18 1.381(8) . ?
C17 C22 1.385(8) . ?
C18 C19 1.382(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(10) . ?
C20 C21 1.380(12) . ?
C20 C23 1.528(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(11) . ?
C22 H22 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.501(10) . ?
C23 C30 1.509(11) . ?
C24 C25 1.364(11) . ?
C24 C29 1.389(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.359(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(12) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C3 S1 C1 90.8(3) . . ?
C1 N1 H1 122.4 . . ?
C1 N1 C2 115.2(6) . . ?
C2 N1 H1 122.4 . . ?
O1 C1 S1 123.9(5) . . ?
O1 C1 N1 125.9(6) . . ?
N1 C1 S1 110.3(6) . . ?
N1 C2 C7 126.3(6) . . ?
C3 C2 N1 113.5(6) . . ?
C3 C2 C7 120.1(6) . . ?
C2 C3 S1 110.1(5) . . ?
C2 C3 C4 121.5(6) . . ?
C4 C3 S1 128.4(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 118.3(8) . . ?
C4 C5 C8 124.4(9) . . ?
C6 C5 C8 117.3(7) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.6(6) . . ?
C7 C6 H6 118.7 . . ?
C2 C7 H7 120.8 . . ?
C6 C7 C2 118.4(6) . . ?
C6 C7 H7 120.8 . . ?
C5 C8 H8 107.2 . . ?
C5 C8 C9 111.6(6) . . ?
C9 C8 H8 107.2 . . ?
C15 C8 C5 113.8(7) . . ?
C15 C8 H8 107.2 . . ?
C15 C8 C9 109.4(6) . . ?
C10 C9 C8 122.1(7) . . ?
C10 C9 C14 118.3(8) . . ?
C14 C9 C8 119.5(7) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(9) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(9) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.3(9) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(8) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.7(8) . . ?
C13 C14 H14 119.2 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 S2 C16 91.2(3) . . ?
C16 N2 H2 122.0 . . ?
C16 N2 C17 115.9(6) . . ?
C17 N2 H2 122.0 . . ?
O2 C16 S2 123.5(5) . . ?
O2 C16 N2 126.9(6) . . ?
N2 C16 S2 109.6(5) . . ?
C18 C17 N2 112.5(5) . . ?
C18 C17 C22 121.0(6) . . ?
C22 C17 N2 126.5(6) . . ?
C17 C18 S2 110.8(5) . . ?
C17 C18 C19 120.1(6) . . ?
C19 C18 S2 129.1(5) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(7) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C23 122.8(8) . . ?
C21 C20 C19 119.2(7) . . ?
C21 C20 C23 118.0(7) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(6) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 H22 120.7 . . ?
C21 C22 C17 118.6(6) . . ?
C21 C22 H22 120.7 . . ?
C20 C23 H23 106.1 . . ?
C24 C23 C20 112.9(6) . . ?
C24 C23 H23 106.1 . . ?
C24 C23 C30 110.6(7) . . ?
C30 C23 C20 114.3(7) . . ?
C30 C23 H23 106.1 . . ?
C25 C24 C23 124.2(7) . . ?
C25 C24 C29 116.2(8) . . ?
C29 C24 C23 119.5(7) . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 122.9(9) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(10) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(9) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(7) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.3(8) . . ?
C28 C29 H29 119.3 . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 C3 C4 C5 -179.5(7) . . . . ?
N1 C2 C3 S1 1.9(7) . . . . ?
N1 C2 C3 C4 -177.4(7) . . . . ?
N1 C2 C7 C6 177.9(7) . . . . ?
C1 S1 C3 C2 -2.1(5) . . . . ?
C1 S1 C3 C4 177.1(7) . . . . ?
C1 N1 C2 C3 -0.4(10) . . . . ?
C1 N1 C2 C7 -179.1(7) . . . . ?
C2 N1 C1 S1 -1.3(9) . . . . ?
C2 N1 C1 O1 179.3(8) . . . . ?
C2 C3 C4 C5 -0.4(11) . . . . ?
C3 S1 C1 O1 -178.6(7) . . . . ?
C3 S1 C1 N1 1.9(6) . . . . ?
C3 C2 C7 C6 -0.7(10) . . . . ?
C3 C4 C5 C6 -1.1(13) . . . . ?
C3 C4 C5 C8 179.5(8) . . . . ?
C4 C5 C6 C7 1.9(13) . . . . ?
C4 C5 C8 C9 -118.6(9) . . . . ?
C4 C5 C8 C15 5.8(13) . . . . ?
C5 C6 C7 C2 -0.9(12) . . . . ?
C5 C8 C9 C10 38.5(11) . . . . ?
C5 C8 C9 C14 -144.8(8) . . . . ?
C6 C5 C8 C9 62.1(11) . . . . ?
C6 C5 C8 C15 -173.5(8) . . . . ?
C7 C2 C3 S1 -179.4(5) . . . . ?
C7 C2 C3 C4 1.4(10) . . . . ?
C8 C5 C6 C7 -178.8(8) . . . . ?
C8 C9 C10 C11 178.6(8) . . . . ?
C8 C9 C14 C13 -177.9(7) . . . . ?
C9 C10 C11 C12 -1.4(15) . . . . ?
C10 C9 C14 C13 -1.1(12) . . . . ?
C10 C11 C12 C13 0.2(14) . . . . ?
C11 C12 C13 C14 0.6(14) . . . . ?
C12 C13 C14 C9 -0.2(13) . . . . ?
C14 C9 C10 C11 1.9(14) . . . . ?
C15 C8 C9 C10 -88.3(10) . . . . ?
C15 C8 C9 C14 88.4(8) . . . . ?
S2 C18 C19 C20 -179.9(7) . . . . ?
N2 C17 C18 S2 -0.7(7) . . . . ?
N2 C17 C18 C19 178.6(7) . . . . ?
N2 C17 C22 C21 -179.3(7) . . . . ?
C16 S2 C18 C17 1.5(5) . . . . ?
C16 S2 C18 C19 -177.8(7) . . . . ?
C16 N2 C17 C18 -0.8(10) . . . . ?
C16 N2 C17 C22 179.4(7) . . . . ?
C17 N2 C16 S2 1.9(9) . . . . ?
C17 N2 C16 O2 -178.4(8) . . . . ?
C17 C18 C19 C20 0.8(12) . . . . ?
C18 S2 C16 O2 178.4(8) . . . . ?
C18 S2 C16 N2 -1.9(6) . . . . ?
C18 C17 C22 C21 1.0(10) . . . . ?
C18 C19 C20 C21 0.4(13) . . . . ?
C18 C19 C20 C23 -179.7(8) . . . . ?
C19 C20 C21 C22 -1.0(13) . . . . ?
C19 C20 C23 C24 120.8(9) . . . . ?
C19 C20 C23 C30 -6.8(13) . . . . ?
C20 C21 C22 C17 0.3(12) . . . . ?
C20 C23 C24 C25 -37.5(13) . . . . ?
C20 C23 C24 C29 145.8(7) . . . . ?
C21 C20 C23 C24 -59.4(11) . . . . ?
C21 C20 C23 C30 173.0(8) . . . . ?
C22 C17 C18 S2 179.1(5) . . . . ?
C22 C17 C18 C19 -1.6(10) . . . . ?
C23 C20 C21 C22 179.1(8) . . . . ?
C23 C24 C25 C26 -177.8(9) . . . . ?
C23 C24 C29 C28 179.0(7) . . . . ?
C24 C25 C26 C27 -0.7(16) . . . . ?
C25 C24 C29 C28 2.1(13) . . . . ?
C25 C26 C27 C28 1.4(14) . . . . ?
C26 C27 C28 C29 -0.4(14) . . . . ?
C27 C28 C29 C24 -1.4(13) . . . . ?
C29 C24 C25 C26 -1.0(15) . . . . ?
C30 C23 C24 C25 92.0(10) . . . . ?
C30 C23 C24 C29 -84.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1:1 mixture of DCM and MeOH'
