# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2025

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

data_mm
_database_code_depnum_ccdc_archive 'CCDC 2385840'
loop_
_audit_author_name
_audit_author_address
ds
;Guizhou medical university
China
;
_audit_update_record             
;
2024-10-06 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C24 H24 N O S'
_chemical_formula_sum            'C24 H24 I N O S'
_chemical_formula_weight         501.40
_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'
I I -0.4742 1.8119 '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                   20.9571(15)
_cell_length_b                   7.5874(5)
_cell_length_c                   14.0261(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.088(3)
_cell_angle_gamma                90
_cell_volume                     2208.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4320
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.559
_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            Violet
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.12
_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  0.0960
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.323
_diffrn_reflns_theta_min         2.858
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2516
_reflns_number_total             4022
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.120
_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)+(0.0289P)²+8.6458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C12(H12), C18(H18), C19(H19), C9(H9), C8(H8),
 C20(H20), C21(H21), C6(H6), C1(H1A)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_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
I1 I 0.78584(3) 1.10533(8) 0.35368(5) 0.0543(2) Uani 1 1 d . . . . .
S1 S 0.38709(10) 0.5411(3) 0.38542(16) 0.0455(6) Uani 1 1 d . . . . .
O1 O 0.6761(3) 0.7749(8) 0.2831(4) 0.0589(17) Uani 1 1 d . . . . .
H1 H 0.6977 0.8548 0.3106 0.088 Uiso 1 1 calc GR . . . .
N1 N 0.1734(3) 0.1558(8) 0.3553(4) 0.0321(16) Uani 1 1 d . . . . .
C2 C 0.6206(4) 0.7582(11) 0.3206(6) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.6112(4) 0.8398(11) 0.4037(6) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.6425 0.9152 0.4345 0.051 Uiso 1 1 calc R . . . .
C4 C 0.5548(4) 0.8105(11) 0.4427(6) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.5491 0.8655 0.5002 0.055 Uiso 1 1 calc R . . . .
C5 C 0.5071(4) 0.7018(10) 0.3980(6) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.4487(4) 0.6714(10) 0.4419(6) 0.042(2) Uani 1 1 d . . . . .
C10 C 0.3401(4) 0.5718(10) 0.4765(6) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.2779(4) 0.4957(10) 0.4754(6) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.2527 0.5362 0.5203 0.046 Uiso 1 1 calc R . . . .
C12 C 0.2530(4) 0.3687(10) 0.4136(6) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.2793 0.3247 0.3710 0.046 Uiso 1 1 calc R . . . .
C13 C 0.1899(3) 0.2963(10) 0.4079(5) 0.0322(19) Uani 1 1 d . . . . .
C14 C 0.1315(3) 0.3685(9) 0.4492(5) 0.0294(18) Uani 1 1 d . . . . .
C17 C 0.0806(4) 0.2377(11) 0.4093(6) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.0167(4) 0.2252(12) 0.4219(6) 0.049(2) Uani 1 1 d . . . . .
H18 H -0.0022 0.3060 0.4592 0.058 Uiso 1 1 calc R . . . .
C19 C -0.0183(4) 0.0844(14) 0.3756(7) 0.063(3) Uani 1 1 d . . . . .
H19 H -0.0618 0.0731 0.3816 0.075 Uiso 1 1 calc R . . . .
C9 C 0.3735(4) 0.6810(10) 0.5450(6) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.3564 0.7181 0.5994 0.053 Uiso 1 1 calc R . . . .
C8 C 0.4333(4) 0.7308(11) 0.5273(7) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.4611 0.7992 0.5698 0.056 Uiso 1 1 calc R . . . .
C22 C 0.1075(4) 0.1141(11) 0.3562(5) 0.0365(19) Uani 1 1 d . . . . .
C20 C 0.0093(5) -0.0366(14) 0.3220(7) 0.063(3) Uani 1 1 d . . . . .
H20 H -0.0157 -0.1287 0.2934 0.075 Uiso 1 1 calc R . . . .
C21 C 0.0729(4) -0.0262(11) 0.3092(6) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.0918 -0.1069 0.2719 0.057 Uiso 1 1 calc R . . . .
C15 C 0.1160(4) 0.5531(10) 0.4071(6) 0.045(2) Uani 1 1 d . . . . .
H15A H 0.1469 0.6361 0.4378 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.0735 0.5871 0.4180 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.1180 0.5515 0.3391 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.1403(4) 0.3742(11) 0.5599(6) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.1555 0.2618 0.5851 0.074 Uiso 1 1 calc GR . . . .
H16B H 0.0998 0.4009 0.5812 0.074 Uiso 1 1 calc GR . . . .
H16C H 0.1712 0.4636 0.5825 0.074 Uiso 1 1 calc GR . . . .
C0AA C 0.2160(4) 0.0470(10) 0.3043(6) 0.038(2) Uani 1 1 d . . . . .
H0AA H 0.2389 0.1236 0.2653 0.045 Uiso 1 1 calc R . . . .
H0AB H 0.1896 -0.0322 0.2611 0.045 Uiso 1 1 calc R . . . .
C23 C 0.2637(4) -0.0584(11) 0.3681(6) 0.059(3) Uani 1 1 d . . . . .
H23A H 0.2805 -0.1498 0.3314 0.088 Uiso 1 1 calc GR . . . .
H23B H 0.2432 -0.1104 0.4184 0.088 Uiso 1 1 calc GR . . . .
H23C H 0.2983 0.0165 0.3960 0.088 Uiso 1 1 calc GR . . . .
C6 C 0.5182(4) 0.6219(12) 0.3132(6) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.4868 0.5482 0.2812 0.064 Uiso 1 1 calc R . . . .
C1 C 0.5745(5) 0.6483(12) 0.2748(7) 0.060(3) Uani 1 1 d . . . . .
H1A H 0.5811 0.5917 0.2181 0.071 Uiso 1 1 calc R . . . .


_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 C7 1.727(8) . ?
S1 C10 1.736(8) . ?
O1 H1 0.8200 . ?
O1 C2 1.350(9) . ?
N1 C13 1.314(9) . ?
N1 C22 1.419(9) . ?
N1 C0AA 1.472(9) . ?
C2 C3 1.358(11) . ?
C2 C1 1.366(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(10) . ?
C5 C7 1.464(11) . ?
C5 C6 1.383(11) . ?
C7 C8 1.360(11) . ?
C10 C11 1.422(10) . ?
C10 C9 1.383(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.352(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.423(10) . ?
C13 C14 1.529(10) . ?
C14 C17 1.505(10) . ?
C14 C15 1.537(10) . ?
C14 C16 1.538(10) . ?
C17 C18 1.379(10) . ?
C17 C22 1.368(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.403(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(13) . ?
C9 H9 0.9300 . ?
C9 C8 1.366(10) . ?
C8 H8 0.9300 . ?
C22 C21 1.399(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(12) . ?
C21 H21 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C23 1.479(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C1 1.380(11) . ?
C1 H1A 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
C7 S1 C10 92.9(4) . . ?
C2 O1 H1 109.5 . . ?
C13 N1 C22 110.9(7) . . ?
C13 N1 C0AA 126.7(6) . . ?
C22 N1 C0AA 122.4(6) . . ?
O1 C2 C3 122.0(8) . . ?
O1 C2 C1 117.7(8) . . ?
C3 C2 C1 120.2(8) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(8) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(8) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C7 119.9(8) . . ?
C4 C5 C6 117.1(8) . . ?
C6 C5 C7 123.0(8) . . ?
C5 C7 S1 120.8(6) . . ?
C8 C7 S1 109.8(6) . . ?
C8 C7 C5 129.3(8) . . ?
C11 C10 S1 123.5(6) . . ?
C9 C10 S1 107.9(6) . . ?
C9 C10 C11 128.7(8) . . ?
C10 C11 H11 117.7 . . ?
C12 C11 C10 124.6(8) . . ?
C12 C11 H11 117.7 . . ?
C11 C12 H12 117.2 . . ?
C11 C12 C13 125.7(8) . . ?
C13 C12 H12 117.2 . . ?
N1 C13 C12 120.9(7) . . ?
N1 C13 C14 110.0(6) . . ?
C12 C13 C14 128.9(7) . . ?
C13 C14 C15 108.5(6) . . ?
C13 C14 C16 113.8(6) . . ?
C17 C14 C13 100.7(6) . . ?
C17 C14 C15 111.0(6) . . ?
C17 C14 C16 111.9(6) . . ?
C15 C14 C16 110.6(6) . . ?
C18 C17 C14 130.3(8) . . ?
C22 C17 C14 109.3(7) . . ?
C22 C17 C18 120.3(8) . . ?
C17 C18 H18 121.7 . . ?
C17 C18 C19 116.6(9) . . ?
C19 C18 H18 121.7 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.2(9) . . ?
C20 C19 H19 118.9 . . ?
C10 C9 H9 122.3 . . ?
C8 C9 C10 115.3(8) . . ?
C8 C9 H9 122.3 . . ?
C7 C8 C9 113.9(8) . . ?
C7 C8 H8 123.0 . . ?
C9 C8 H8 123.0 . . ?
C17 C22 N1 109.1(7) . . ?
C17 C22 C21 123.5(8) . . ?
C21 C22 N1 127.3(8) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.9(9) . . ?
C21 C20 H20 119.1 . . ?
C22 C21 H21 122.2 . . ?
C20 C21 C22 115.5(9) . . ?
C20 C21 H21 122.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C0AA H0AA 108.7 . . ?
N1 C0AA H0AB 108.7 . . ?
N1 C0AA C23 114.4(7) . . ?
H0AA C0AA H0AB 107.6 . . ?
C23 C0AA H0AA 108.7 . . ?
C23 C0AA H0AB 108.7 . . ?
C0AA C23 H23A 109.5 . . ?
C0AA C23 H23B 109.5 . . ?
C0AA C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C6 H6 119.0 . . ?
C1 C6 C5 121.9(8) . . ?
C1 C6 H6 119.0 . . ?
C2 C1 C6 119.4(9) . . ?
C2 C1 H1A 120.3 . . ?
C6 C1 H1A 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C7 C8 C9 -2.7(10) . . . . ?
S1 C10 C11 C12 11.9(11) . . . . ?
S1 C10 C9 C8 -2.2(9) . . . . ?
O1 C2 C3 C4 -176.2(8) . . . . ?
O1 C2 C1 C6 177.2(8) . . . . ?
N1 C13 C14 C17 0.6(7) . . . . ?
N1 C13 C14 C15 -116.0(7) . . . . ?
N1 C13 C14 C16 120.5(7) . . . . ?
N1 C22 C21 C20 180.0(8) . . . . ?
C2 C3 C4 C5 -1.0(13) . . . . ?
C3 C2 C1 C6 0.5(13) . . . . ?
C3 C4 C5 C7 179.0(8) . . . . ?
C3 C4 C5 C6 0.6(12) . . . . ?
C4 C5 C7 S1 178.0(6) . . . . ?
C4 C5 C7 C8 -3.1(14) . . . . ?
C4 C5 C6 C1 0.3(13) . . . . ?
C5 C7 C8 C9 178.2(8) . . . . ?
C5 C6 C1 C2 -0.9(14) . . . . ?
C7 S1 C10 C11 179.7(7) . . . . ?
C7 S1 C10 C9 0.5(6) . . . . ?
C7 C5 C6 C1 -177.9(8) . . . . ?
C10 S1 C7 C5 -179.6(7) . . . . ?
C10 S1 C7 C8 1.2(7) . . . . ?
C10 C11 C12 C13 -176.8(7) . . . . ?
C10 C9 C8 C7 3.3(11) . . . . ?
C11 C10 C9 C8 178.7(8) . . . . ?
C11 C12 C13 N1 -169.9(7) . . . . ?
C11 C12 C13 C14 16.1(12) . . . . ?
C12 C13 C14 C17 175.1(7) . . . . ?
C12 C13 C14 C15 58.5(10) . . . . ?
C12 C13 C14 C16 -65.0(10) . . . . ?
C13 N1 C22 C17 2.1(8) . . . . ?
C13 N1 C22 C21 -179.6(7) . . . . ?
C13 N1 C0AA C23 70.0(10) . . . . ?
C13 C14 C17 C18 178.1(8) . . . . ?
C13 C14 C17 C22 0.6(8) . . . . ?
C14 C17 C18 C19 -179.0(7) . . . . ?
C14 C17 C22 N1 -1.6(8) . . . . ?
C14 C17 C22 C21 -180.0(7) . . . . ?
C17 C18 C19 C20 1.1(13) . . . . ?
C17 C22 C21 C20 -1.9(12) . . . . ?
C18 C17 C22 N1 -179.3(7) . . . . ?
C18 C17 C22 C21 2.3(12) . . . . ?
C18 C19 C20 C21 -0.9(15) . . . . ?
C19 C20 C21 C22 1.2(13) . . . . ?
C9 C10 C11 C12 -169.1(8) . . . . ?
C22 N1 C13 C12 -176.6(6) . . . . ?
C22 N1 C13 C14 -1.6(8) . . . . ?
C22 N1 C0AA C23 -107.3(8) . . . . ?
C22 C17 C18 C19 -1.8(11) . . . . ?
C15 C14 C17 C18 -67.2(10) . . . . ?
C15 C14 C17 C22 115.4(7) . . . . ?
C16 C14 C17 C18 56.8(10) . . . . ?
C16 C14 C17 C22 -120.6(7) . . . . ?
C0AA N1 C13 C12 5.8(11) . . . . ?
C0AA N1 C13 C14 -179.2(6) . . . . ?
C0AA N1 C22 C17 179.7(6) . . . . ?
C0AA N1 C22 C21 -2.0(11) . . . . ?
C6 C5 C7 S1 -3.8(11) . . . . ?
C6 C5 C7 C8 175.2(9) . . . . ?
C1 C2 C3 C4 0.5(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
