# 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_uj_o_ak_xan2_0m
_database_code_depnum_ccdc_archive 'CCDC 2190254'
loop_
_audit_author_name
_audit_author_address
'Gopal Rana'
;Jadavpur University
India
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 N O4 S'
_chemical_formula_sum            'C28 H21 N O4 S'
_chemical_formula_weight         467.52
_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      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                   9.3059(8)
_cell_length_b                   11.2684(10)
_cell_length_c                   11.5922(10)
_cell_angle_alpha                71.398(3)
_cell_angle_beta                 86.047(3)
_cell_angle_gamma                86.349(3)
_cell_volume                     1148.22(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5107
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.190
_cell_measurement_theta_min      2.210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.996
_exptl_transmission_factor_min   0.994
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16829
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.190
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD DECTECTOR'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3489
_reflns_number_total             5083
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.171
_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)+(0.0365P)²+0.5762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1549
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.97121(9) 0.79232(7) 0.39461(7) 0.0402(2) Uani 1 1 d . . . . .
O1 O 1.0638(2) 0.8784(2) 0.3092(2) 0.0561(6) Uani 1 1 d . . . . .
O2 O 1.0303(2) 0.68835(19) 0.4887(2) 0.0508(6) Uani 1 1 d . . . . .
O3 O 0.6782(2) 0.38253(18) 0.41685(17) 0.0433(5) Uani 1 1 d . . . . .
H3 H 0.761977 0.360233 0.433400 0.065 Uiso 1 1 calc R U . . .
N1 N 0.8806(3) 0.7262(2) 0.3149(2) 0.0382(6) Uani 1 1 d . . . . .
O4 O 0.5168(3) 0.3599(2) 0.1378(2) 0.0596(7) Uani 1 1 d . . . . .
C1 C 0.5579(5) 1.0783(4) 0.6440(4) 0.0736(12) Uani 1 1 d . . . . .
H1A H 0.484720 1.025122 0.692318 0.110 Uiso 1 1 calc R U . . .
H1B H 0.513385 1.149179 0.585424 0.110 Uiso 1 1 calc R U . . .
H1C H 0.613648 1.106670 0.695938 0.110 Uiso 1 1 calc R U . . .
C2 C 0.6557(4) 1.0054(3) 0.5781(3) 0.0518(9) Uani 1 1 d . . . . .
C3 C 0.6729(4) 0.8766(3) 0.6240(3) 0.0607(10) Uani 1 1 d . . . . .
H3A H 0.620317 0.833352 0.694461 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7667(4) 0.8114(3) 0.5668(3) 0.0554(10) Uani 1 1 d . . . . .
H4 H 0.777736 0.724630 0.598875 0.067 Uiso 1 1 calc R U . . .
C5 C 0.8445(3) 0.8746(3) 0.4619(3) 0.0373(7) Uani 1 1 d . . . . .
C6 C 0.8276(3) 0.6054(3) 0.3605(3) 0.0381(7) Uani 1 1 d . . . . .
H6 H 0.845216 0.548713 0.436920 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7478(3) 0.5834(3) 0.2782(2) 0.0330(7) Uani 1 1 d . . . . .
C8 C 0.6744(3) 0.4627(3) 0.2928(3) 0.0361(7) Uani 1 1 d . . . . .
C9 C 0.5155(3) 0.4905(3) 0.2682(2) 0.0365(7) Uani 1 1 d . . . . .
C10 C 0.4475(4) 0.4405(3) 0.1940(3) 0.0412(7) Uani 1 1 d . . . . .
C11 C 0.3030(4) 0.4674(3) 0.1709(3) 0.0553(9) Uani 1 1 d . . . . .
H11 H 0.259183 0.432555 0.120304 0.066 Uiso 1 1 calc R U . . .
C12 C 0.2250(4) 0.5460(4) 0.2236(3) 0.0604(10) Uani 1 1 d . . . . .
H12 H 0.128154 0.565221 0.208014 0.073 Uiso 1 1 calc R U . . .
C13 C 0.8264(3) 0.7846(3) 0.1992(3) 0.0369(7) Uani 1 1 d . . . . .
C14 C 0.8427(4) 0.9050(3) 0.1178(3) 0.0506(9) Uani 1 1 d . . . . .
H14 H 0.897148 0.962697 0.135664 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7750(5) 0.9346(3) 0.0104(3) 0.0640(11) Uani 1 1 d . . . . .
H15 H 0.783908 1.014219 -0.045794 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6936(5) 0.8494(3) -0.0169(3) 0.0666(11) Uani 1 1 d . . . . .
H16 H 0.649260 0.872910 -0.090860 0.080 Uiso 1 1 calc R U . . .
C17 C 0.6772(4) 0.7303(3) 0.0634(3) 0.0510(9) Uani 1 1 d . . . . .
H17 H 0.622120 0.673727 0.044301 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7444(3) 0.6963(3) 0.1735(3) 0.0359(7) Uani 1 1 d . . . . .
C19 C 0.7450(3) 0.3933(3) 0.2088(3) 0.0380(7) Uani 1 1 d . . . . .
C20 C 0.8934(4) 0.3691(3) 0.2058(4) 0.0623(10) Uani 1 1 d . . . . .
H20 H 0.950422 0.402328 0.249632 0.075 Uiso 1 1 calc R U . . .
C21 C 0.9576(4) 0.2966(4) 0.1389(4) 0.0717(12) Uani 1 1 d . . . . .
H21 H 1.056957 0.281123 0.138010 0.086 Uiso 1 1 calc R U . . .
C22 C 0.8738(5) 0.2472(3) 0.0733(3) 0.0611(11) Uani 1 1 d . . . . .
H22 H 0.917128 0.199738 0.026882 0.073 Uiso 1 1 calc R U . . .
C23 C 0.7277(4) 0.2677(3) 0.0761(3) 0.0559(10) Uani 1 1 d . . . . .
H23 H 0.671022 0.232278 0.033776 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6642(4) 0.3419(3) 0.1429(3) 0.0408(8) Uani 1 1 d . . . . .
C25 C 0.4334(4) 0.5683(3) 0.3210(3) 0.0573(10) Uani 1 1 d . . . . .
H25 H 0.476368 0.602719 0.372371 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2896(4) 0.5960(4) 0.2991(3) 0.0622(10) Uani 1 1 d . . . . .
H26 H 0.236462 0.648472 0.335406 0.075 Uiso 1 1 calc R U . . .
C27 C 0.8268(4) 1.0035(3) 0.4133(3) 0.0519(9) Uani 1 1 d . . . . .
H27 H 0.878182 1.046785 0.342208 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7319(4) 1.0665(3) 0.4721(3) 0.0585(10) Uani 1 1 d . . . . .
H28 H 0.718838 1.153021 0.439029 0.070 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 O1 1.428(2) . ?
S1 O2 1.431(2) . ?
S1 N1 1.658(2) . ?
S1 C5 1.747(3) . ?
O3 H3 0.8200 . ?
O3 C8 1.435(3) . ?
N1 C6 1.402(3) . ?
N1 C13 1.405(4) . ?
O4 C10 1.382(4) . ?
O4 C24 1.376(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.515(5) . ?
C2 C3 1.380(4) . ?
C2 C28 1.375(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(4) . ?
C5 C27 1.384(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.339(4) . ?
C7 C8 1.517(4) . ?
C7 C18 1.452(4) . ?
C8 C9 1.519(4) . ?
C8 C19 1.523(4) . ?
C9 C10 1.374(4) . ?
C9 C25 1.386(4) . ?
C10 C11 1.385(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9300 . ?
C12 C26 1.369(5) . ?
C13 C14 1.394(4) . ?
C13 C18 1.405(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(4) . ?
C19 C20 1.391(4) . ?
C19 C24 1.379(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.376(5) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 120.54(15) . . ?
O1 S1 N1 106.58(13) . . ?
O1 S1 C5 109.55(14) . . ?
O2 S1 N1 103.98(12) . . ?
O2 S1 C5 108.44(14) . . ?
N1 S1 C5 106.86(14) . . ?
C8 O3 H3 109.5 . . ?
C6 N1 S1 124.4(2) . . ?
C6 N1 C13 108.1(2) . . ?
C13 N1 S1 126.9(2) . . ?
C24 O4 C10 118.6(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.0(3) . . ?
C28 C2 C1 120.6(3) . . ?
C28 C2 C3 118.3(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 S1 119.8(2) . . ?
C4 C5 C27 120.0(3) . . ?
C27 C5 S1 120.1(2) . . ?
N1 C6 H6 124.9 . . ?
C7 C6 N1 110.2(3) . . ?
C7 C6 H6 124.9 . . ?
C6 C7 C8 126.0(3) . . ?
C6 C7 C18 107.3(3) . . ?
C18 C7 C8 126.6(3) . . ?
O3 C8 C7 110.0(2) . . ?
O3 C8 C9 105.4(2) . . ?
O3 C8 C19 109.4(2) . . ?
C7 C8 C9 110.0(2) . . ?
C7 C8 C19 111.9(2) . . ?
C9 C8 C19 110.0(2) . . ?
C10 C9 C8 122.1(3) . . ?
C10 C9 C25 117.4(3) . . ?
C25 C9 C8 120.4(3) . . ?
O4 C10 C11 115.2(3) . . ?
C9 C10 O4 122.9(3) . . ?
C9 C10 C11 121.8(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.9 . . ?
C26 C12 C11 120.1(3) . . ?
C26 C12 H12 119.9 . . ?
C14 C13 N1 131.0(3) . . ?
C14 C13 C18 122.2(3) . . ?
C18 C13 N1 106.9(2) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 C13 117.1(3) . . ?
C15 C14 H14 121.5 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C7 107.4(2) . . ?
C17 C18 C7 133.6(3) . . ?
C17 C18 C13 118.9(3) . . ?
C20 C19 C8 120.5(3) . . ?
C24 C19 C8 121.6(3) . . ?
C24 C19 C20 117.6(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
O4 C24 C19 123.1(3) . . ?
O4 C24 C23 115.2(3) . . ?
C19 C24 C23 121.6(3) . . ?
C9 C25 H25 119.2 . . ?
C26 C25 C9 121.5(3) . . ?
C26 C25 H25 119.2 . . ?
C12 C26 C25 119.8(3) . . ?
C12 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C5 C27 H27 120.6 . . ?
C28 C27 C5 118.8(3) . . ?
C28 C27 H27 120.6 . . ?
C2 C28 C27 122.0(3) . . ?
C2 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C6 C7 174.2(2) . . . . ?
S1 N1 C13 C14 6.1(5) . . . . ?
S1 N1 C13 C18 -173.8(2) . . . . ?
S1 C5 C27 C28 -176.5(3) . . . . ?
O1 S1 N1 C6 151.6(2) . . . . ?
O1 S1 N1 C13 -38.0(3) . . . . ?
O1 S1 C5 C4 -164.5(3) . . . . ?
O1 S1 C5 C27 12.6(3) . . . . ?
O2 S1 N1 C6 23.3(3) . . . . ?
O2 S1 N1 C13 -166.3(2) . . . . ?
O2 S1 C5 C4 -31.1(3) . . . . ?
O2 S1 C5 C27 146.0(3) . . . . ?
O3 C8 C9 C10 -108.6(3) . . . . ?
O3 C8 C9 C25 71.4(3) . . . . ?
O3 C8 C19 C20 -71.2(4) . . . . ?
O3 C8 C19 C24 102.3(3) . . . . ?
N1 S1 C5 C4 80.4(3) . . . . ?
N1 S1 C5 C27 -102.5(3) . . . . ?
N1 C6 C7 C8 178.8(2) . . . . ?
N1 C6 C7 C18 -1.4(3) . . . . ?
N1 C13 C14 C15 -179.8(3) . . . . ?
N1 C13 C18 C7 1.2(3) . . . . ?
N1 C13 C18 C17 179.7(3) . . . . ?
O4 C10 C11 C12 179.5(3) . . . . ?
C1 C2 C3 C4 -177.0(4) . . . . ?
C1 C2 C28 C27 176.8(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C2 C28 C27 -1.9(6) . . . . ?
C3 C4 C5 S1 176.3(3) . . . . ?
C3 C4 C5 C27 -0.8(5) . . . . ?
C4 C5 C27 C28 0.6(5) . . . . ?
C5 S1 N1 C6 -91.3(3) . . . . ?
C5 S1 N1 C13 79.1(3) . . . . ?
C5 C27 C28 C2 0.8(6) . . . . ?
C6 N1 C13 C14 177.7(3) . . . . ?
C6 N1 C13 C18 -2.1(3) . . . . ?
C6 C7 C8 O3 11.3(4) . . . . ?
C6 C7 C8 C9 127.0(3) . . . . ?
C6 C7 C8 C19 -110.5(3) . . . . ?
C6 C7 C18 C13 0.1(3) . . . . ?
C6 C7 C18 C17 -178.1(3) . . . . ?
C7 C8 C9 C10 132.9(3) . . . . ?
C7 C8 C9 C25 -47.1(4) . . . . ?
C7 C8 C19 C20 50.9(4) . . . . ?
C7 C8 C19 C24 -135.6(3) . . . . ?
C8 C7 C18 C13 179.9(3) . . . . ?
C8 C7 C18 C17 1.7(5) . . . . ?
C8 C9 C10 O4 1.2(5) . . . . ?
C8 C9 C10 C11 -179.3(3) . . . . ?
C8 C9 C25 C26 179.3(3) . . . . ?
C8 C19 C20 C21 174.0(3) . . . . ?
C8 C19 C24 O4 6.9(5) . . . . ?
C8 C19 C24 C23 -173.3(3) . . . . ?
C9 C8 C19 C20 173.4(3) . . . . ?
C9 C8 C19 C24 -13.1(4) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C9 C25 C26 C12 0.0(6) . . . . ?
C10 O4 C24 C19 4.9(4) . . . . ?
C10 O4 C24 C23 -175.0(3) . . . . ?
C10 C9 C25 C26 -0.7(5) . . . . ?
C10 C11 C12 C26 -0.7(5) . . . . ?
C11 C12 C26 C25 0.7(6) . . . . ?
C13 N1 C6 C7 2.2(3) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C13 C18 C7 -178.6(3) . . . . ?
C14 C13 C18 C17 -0.1(5) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C7 178.2(3) . . . . ?
C16 C17 C18 C13 0.2(5) . . . . ?
C18 C7 C8 O3 -168.4(3) . . . . ?
C18 C7 C8 C9 -52.7(4) . . . . ?
C18 C7 C8 C19 69.8(4) . . . . ?
C18 C13 C14 C15 0.0(5) . . . . ?
C19 C8 C9 C10 9.3(4) . . . . ?
C19 C8 C9 C25 -170.7(3) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C19 C24 O4 -179.4(3) . . . . ?
C20 C19 C24 C23 0.4(5) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C22 C23 C24 O4 178.4(3) . . . . ?
C22 C23 C24 C19 -1.5(5) . . . . ?
C24 O4 C10 C9 -9.0(4) . . . . ?
C24 O4 C10 C11 171.5(3) . . . . ?
C24 C19 C20 C21 0.2(5) . . . . ?
C25 C9 C10 O4 -178.8(3) . . . . ?
C25 C9 C10 C11 0.7(5) . . . . ?
C28 C2 C3 C4 1.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
