# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_2_pl
_database_code_depnum_ccdc_archive 'CCDC 2132591'
loop_
_audit_author_name
_audit_author_address
'Alireza Abbasi'
;University Of Tehran
Iran
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-08-14
_audit_creation_method           
;

;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 N3 O3 S'
_chemical_formula_sum            'C27 H23 N3 O3 S'
_chemical_formula_weight         469.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.402(4)
_cell_length_b                   11.109(2)
_cell_length_c                   25.127(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.82(3)
_cell_angle_gamma                90
_cell_volume                     4755(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13895
_cell_measurement_temperature    290
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.7
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13895
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.014
_diffrn_reflns_theta_min         1.656
_diffrn_ambient_temperature      290
_diffrn_detector                 'image-plate detector'
_diffrn_detector_area_resol_mean 0.81
_diffrn_detector_type            MAR345-dtb
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  MAR-345dtb
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4117
_reflns_number_total             4626
_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       'Automar software package (3.3a, 2015)'
_computing_data_collection       'MAR345 dtb Program (1.24-4, 2013)'
_computing_data_reduction        'Automar software package (3.3a, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.089
_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)+(0.0558P)²+3.0050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1318
_refine_special_details          ?
_refinement_description          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C2(H2), C6(H6), C13(H13), C3(H3), C10(H10), C11(H11),
 C12(H12), C22(H22), C23(H23), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.36224(3) 0.28035(4) 0.21324(2) 0.05422(18) Uani 1 1 d . . . . .
O2 O 0.39364(9) 0.30304(14) 0.26931(6) 0.0668(4) Uani 1 1 d . . . . .
O1 O 0.34774(9) 0.16044(12) 0.19488(7) 0.0673(4) Uani 1 1 d . . . . .
N2 N 0.30986(12) 0.5105(2) 0.26799(8) 0.0673(5) Uani 1 1 d . . . . .
C15 C 0.21454(10) 0.33651(16) 0.15212(7) 0.0469(4) Uani 1 1 d . . . . .
C17 C 0.19732(10) 0.51728(17) 0.19083(8) 0.0497(4) Uani 1 1 d . . . . .
N1 N 0.15453(12) 0.73185(18) 0.20710(10) 0.0807(6) Uani 1 1 d . . . . .
C9 C 0.28556(13) 0.11577(19) 0.06017(10) 0.0631(5) Uani 1 1 d . . . . .
H9 H 0.279689 0.045864 0.079310 0.076 Uiso 1 1 calc R U . . .
C19 C 0.16667(10) 0.43493(16) 0.14691(7) 0.0474(4) Uani 1 1 d . . . . .
N3 N 0.27447(9) 0.35384(13) 0.19963(6) 0.0494(4) Uani 1 1 d . . . . .
C4 C 0.51107(13) 0.4730(2) 0.11133(11) 0.0745(7) Uani 1 1 d . . . . .
C16 C 0.26309(11) 0.46647(17) 0.22256(8) 0.0506(4) Uani 1 1 d . . . . .
C5 C 0.48778(12) 0.3544(3) 0.10033(11) 0.0745(7) Uani 1 1 d . . . . .
H5 H 0.503494 0.314302 0.071874 0.089 Uiso 1 1 calc R U . . .
C2 C 0.44169(13) 0.47398(19) 0.18507(10) 0.0669(6) Uani 1 1 d . . . . .
H2 H 0.426231 0.514253 0.213584 0.080 Uiso 1 1 calc R U . . .
C18 C 0.17200(11) 0.63514(19) 0.19967(9) 0.0567(5) Uani 1 1 d . . . . .
C6 C 0.44169(11) 0.2945(2) 0.13072(10) 0.0639(5) Uani 1 1 d . . . . .
H6 H 0.426448 0.215213 0.122799 0.077 Uiso 1 1 calc R U . . .
C1 C 0.41874(11) 0.35493(18) 0.17310(9) 0.0559(5) Uani 1 1 d . . . . .
C14 C 0.20631(11) 0.22465(16) 0.11873(8) 0.0516(4) Uani 1 1 d . . . . .
H14A H 0.151271 0.213668 0.102294 0.062 Uiso 1 1 calc R U . . .
H14B H 0.222420 0.156726 0.142679 0.062 Uiso 1 1 calc R U . . .
C13 C 0.26429(12) 0.3256(2) 0.04520(9) 0.0622(5) Uani 1 1 d . . . . .
H13 H 0.243895 0.398532 0.054099 0.075 Uiso 1 1 calc R U . . .
C8 C 0.25336(11) 0.22282(17) 0.07396(8) 0.0513(4) Uani 1 1 d . . . . .
C3 C 0.48758(14) 0.5310(2) 0.15406(12) 0.0768(7) Uani 1 1 d . . . . .
H3 H 0.503071 0.610254 0.162020 0.092 Uiso 1 1 calc R U . . .
C10 C 0.32648(14) 0.1117(2) 0.01813(10) 0.0738(6) Uani 1 1 d . . . . .
H10 H 0.347825 0.039429 0.009403 0.089 Uiso 1 1 calc R U . . .
C11 C 0.33542(15) 0.2138(3) -0.01043(11) 0.0794(7) Uani 1 1 d . . . . .
H11 H 0.361811 0.210695 -0.039060 0.095 Uiso 1 1 calc R U . . .
C12 C 0.30505(14) 0.3214(3) 0.00349(10) 0.0746(6) Uani 1 1 d . . . . .
H12 H 0.312057 0.391299 -0.015302 0.089 Uiso 1 1 calc R U . . .
C7 C 0.56117(18) 0.5368(3) 0.07773(14) 0.1066(11) Uani 1 1 d . . . . .
H7A H 0.583186 0.478845 0.056754 0.160 Uiso 1 1 calc R U . . .
H7B H 0.602747 0.579181 0.101348 0.160 Uiso 1 1 calc R U . . .
H7C H 0.529447 0.592941 0.053712 0.160 Uiso 1 1 calc R U . . .
O3 O 0.08877(9) 0.40096(14) 0.06001(6) 0.0655(4) Uani 1 1 d . . . . .
C21 C 0.02925(10) 0.52600(17) 0.11563(7) 0.0479(4) Uani 1 1 d . . . . .
C22 C 0.00711(11) 0.52506(19) 0.16583(8) 0.0562(5) Uani 1 1 d . . . . .
H22 H 0.035694 0.480178 0.194390 0.067 Uiso 1 1 calc R U . . .
C23 C -0.05741(12) 0.5909(2) 0.17324(9) 0.0634(5) Uani 1 1 d . . . . .
H23 H -0.072323 0.588455 0.206715 0.076 Uiso 1 1 calc R U . . .
C24 C -0.10033(12) 0.6606(2) 0.13156(10) 0.0644(5) Uani 1 1 d . . . . .
C25 C -0.07739(12) 0.6618(2) 0.08191(10) 0.0660(6) Uani 1 1 d . . . . .
H25 H -0.104987 0.708944 0.053799 0.079 Uiso 1 1 calc R U . . .
C20 C 0.09466(11) 0.44987(17) 0.10427(7) 0.0495(4) Uani 1 1 d . . . . .
C26 C -0.01410(11) 0.59417(18) 0.07335(8) 0.0561(5) Uani 1 1 d . . . . .
H26 H -0.000569 0.594261 0.039417 0.067 Uiso 1 1 calc R U . . .
C27 C -0.17136(16) 0.7314(3) 0.14019(14) 0.0947(9) Uani 1 1 d . . . . .
H27A H -0.216990 0.680679 0.132712 0.142 Uiso 1 1 calc R U . . .
H27B H -0.179207 0.799428 0.116158 0.142 Uiso 1 1 calc R U . . .
H27C H -0.162808 0.758726 0.177180 0.142 Uiso 1 1 calc R U . . .
H2A H 0.3462(15) 0.465(2) 0.2848(11) 0.075(8) Uiso 1 1 d . . . . .
H2B H 0.3087(15) 0.591(3) 0.2751(11) 0.077(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4252(17) . ?
S1 O1 1.4154(16) . ?
S1 N3 1.7037(16) . ?
S1 C1 1.754(2) . ?
N2 C16 1.351(3) . ?
N2 H2A 0.85(3) . ?
N2 H2B 0.92(3) . ?
C15 C19 1.365(3) . ?
C15 N3 1.428(2) . ?
C15 C14 1.490(3) . ?
C17 C19 1.449(3) . ?
C17 C16 1.375(3) . ?
C17 C18 1.413(3) . ?
N1 C18 1.142(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.388(3) . ?
C9 C10 1.390(3) . ?
C19 C20 1.482(3) . ?
N3 C16 1.408(2) . ?
C4 C5 1.388(4) . ?
C4 C3 1.384(4) . ?
C4 C7 1.509(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.396(3) . ?
C2 C3 1.379(3) . ?
C6 H6 0.9300 . ?
C6 C1 1.385(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C8 1.521(3) . ?
C13 H13 0.9300 . ?
C13 C8 1.385(3) . ?
C13 C12 1.381(3) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.367(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O3 C20 1.223(2) . ?
C21 C22 1.392(3) . ?
C21 C20 1.492(3) . ?
C21 C26 1.394(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(3) . ?
C24 C25 1.385(3) . ?
C24 C27 1.518(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
O2 S1 N3 105.08(9) . . ?
O2 S1 C1 109.78(10) . . ?
O1 S1 O2 119.69(10) . . ?
O1 S1 N3 107.03(8) . . ?
O1 S1 C1 109.91(10) . . ?
N3 S1 C1 104.08(8) . . ?
C16 N2 H2A 117.7(18) . . ?
C16 N2 H2B 119.1(17) . . ?
H2A N2 H2B 122(2) . . ?
C19 C15 N3 107.40(15) . . ?
C19 C15 C14 128.90(17) . . ?
N3 C15 C14 123.55(16) . . ?
C16 C17 C19 108.39(16) . . ?
C16 C17 C18 122.57(17) . . ?
C18 C17 C19 128.81(17) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C15 C19 C17 108.10(16) . . ?
C15 C19 C20 124.64(17) . . ?
C17 C19 C20 127.23(16) . . ?
C15 N3 S1 125.05(13) . . ?
C16 N3 S1 122.61(12) . . ?
C16 N3 C15 108.79(14) . . ?
C5 C4 C7 120.8(3) . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 C7 120.7(3) . . ?
N2 C16 C17 128.85(19) . . ?
N2 C16 N3 123.84(18) . . ?
C17 C16 N3 107.30(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.1(2) . . ?
N1 C18 C17 177.3(2) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 C5 118.8(2) . . ?
C1 C6 H6 120.6 . . ?
C2 C1 S1 119.52(17) . . ?
C6 C1 S1 119.82(17) . . ?
C6 C1 C2 120.6(2) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C15 C14 C8 115.05(15) . . ?
H14A C14 H14B 107.5 . . ?
C8 C14 H14A 108.5 . . ?
C8 C14 H14B 108.5 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C8 121.0(2) . . ?
C9 C8 C14 120.12(18) . . ?
C13 C8 C9 118.1(2) . . ?
C13 C8 C14 121.81(17) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 H3 119.3 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C22 C21 C20 122.18(17) . . ?
C22 C21 C26 119.18(18) . . ?
C26 C21 C20 118.51(17) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C27 120.5(2) . . ?
C25 C24 C23 118.32(19) . . ?
C25 C24 C27 121.1(2) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.3(2) . . ?
C26 C25 H25 119.4 . . ?
C19 C20 C21 119.38(16) . . ?
O3 C20 C19 120.56(17) . . ?
O3 C20 C21 120.05(17) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 N3 C16 N2 -20.2(3) . . . . ?
S1 N3 C16 C17 160.57(13) . . . . ?
O2 S1 N3 C15 -166.04(14) . . . . ?
O2 S1 N3 C16 37.62(17) . . . . ?
O2 S1 C1 C2 -44.71(19) . . . . ?
O2 S1 C1 C6 133.78(16) . . . . ?
O1 S1 N3 C15 -37.80(17) . . . . ?
O1 S1 N3 C16 165.86(15) . . . . ?
O1 S1 C1 C2 -178.34(16) . . . . ?
O1 S1 C1 C6 0.15(19) . . . . ?
C15 C19 C20 O3 -28.6(3) . . . . ?
C15 C19 C20 C21 151.80(18) . . . . ?
C15 N3 C16 N2 -179.93(18) . . . . ?
C15 N3 C16 C17 0.9(2) . . . . ?
C15 C14 C8 C9 145.44(19) . . . . ?
C15 C14 C8 C13 -35.8(3) . . . . ?
C17 C19 C20 O3 153.75(19) . . . . ?
C17 C19 C20 C21 -25.9(3) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C19 C15 N3 S1 -160.45(13) . . . . ?
C19 C15 N3 C16 -1.4(2) . . . . ?
C19 C15 C14 C8 96.9(2) . . . . ?
C19 C17 C16 N2 -179.2(2) . . . . ?
C19 C17 C16 N3 -0.1(2) . . . . ?
N3 S1 C1 C2 67.33(18) . . . . ?
N3 S1 C1 C6 -114.18(16) . . . . ?
N3 C15 C19 C17 1.3(2) . . . . ?
N3 C15 C19 C20 -176.74(16) . . . . ?
N3 C15 C14 C8 -88.1(2) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C16 C17 C19 C15 -0.8(2) . . . . ?
C16 C17 C19 C20 177.19(17) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C5 C6 C1 S1 -178.56(16) . . . . ?
C5 C6 C1 C2 -0.1(3) . . . . ?
C18 C17 C19 C15 173.77(19) . . . . ?
C18 C17 C19 C20 -8.3(3) . . . . ?
C18 C17 C16 N2 5.8(3) . . . . ?
C18 C17 C16 N3 -175.04(17) . . . . ?
C1 S1 N3 C15 78.56(16) . . . . ?
C1 S1 N3 C16 -77.78(17) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C14 C15 C19 C17 176.98(18) . . . . ?
C14 C15 C19 C20 -1.1(3) . . . . ?
C14 C15 N3 S1 23.6(2) . . . . ?
C14 C15 N3 C16 -177.34(16) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C8 C13 C12 C11 0.3(4) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C2 C1 S1 178.55(18) . . . . ?
C3 C2 C1 C6 0.1(3) . . . . ?
C10 C9 C8 C14 177.83(19) . . . . ?
C10 C9 C8 C13 -1.0(3) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C12 C13 C8 C9 0.9(3) . . . . ?
C12 C13 C8 C14 -177.9(2) . . . . ?
C7 C4 C5 C6 -179.9(2) . . . . ?
C7 C4 C3 C2 179.9(2) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C21 C20 C19 -39.7(3) . . . . ?
C22 C21 C20 O3 140.7(2) . . . . ?
C22 C21 C26 C25 1.3(3) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C22 C23 C24 C27 179.5(2) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C24 C25 C26 C21 -2.0(3) . . . . ?
C20 C21 C22 C23 -175.50(18) . . . . ?
C20 C21 C26 C25 177.21(18) . . . . ?
C26 C21 C22 C23 0.3(3) . . . . ?
C26 C21 C20 C19 144.48(18) . . . . ?
C26 C21 C20 O3 -35.1(3) . . . . ?
C27 C24 C25 C26 -177.9(2) . . . . ?

_submission_special_instructions 'No special instructions were received'
