# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_walterm2100217_0ma
_database_code_depnum_ccdc_archive 'CCDC 2215795'
loop_
_audit_author_name
_audit_author_address
'Pim Puylaert'
;University of Bremen
Germany
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_walterm2100217_0ma  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.58 Report
RESPONSE: Due to the needle shape of the crystal and the presence of iodine, residual electron densities were present after absorption correction.
;
# Added during the CSD deposition process: Thursday 27 October 2022 02:17 PM
# end Validation Reply Form

_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 I N2 O, C7 H7 O3 S'
_chemical_formula_sum            'C26 H23 I N2 O4 S'
_chemical_formula_weight         586.42
_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'
I I -0.4742 1.8119 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8892(4)
_cell_length_b                   16.7789(11)
_cell_length_c                   14.1591(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.131(2)
_cell_angle_gamma                90
_cell_volume                     2325.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1445 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.8719.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         2.363
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                4967
_reflns_number_total             5789
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         2.018
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0128P)²+7.1522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with everything fixed:
 C19(H19A,H19B,H19C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12), C14(H14), C5(H5), C25(H25), C22(H22), C11(H11), C6(H6),
 C21(H21), C15(H15), C10(H10), C18(H18), C24(H24), C17(H17), C4(H4), C9(H9),
 C8(H8)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_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
I1 I 0.29223(2) 0.50072(2) 0.53372(2) 0.01272(5) Uani 1 1 d . . . . .
S1 S 0.58208(7) 0.71204(4) 0.50417(5) 0.01345(13) Uani 1 1 d . . . . .
N2 N 0.0255(2) 0.59725(13) 0.41978(16) 0.0140(4) Uani 1 1 d . . . . .
O3 O 0.5797(2) 0.63006(12) 0.54153(15) 0.0204(4) Uani 1 1 d . . . . .
N1 N 0.1091(2) 0.54854(13) 0.39363(16) 0.0138(4) Uani 1 1 d . . . . .
O2 O 0.6686(2) 0.71907(14) 0.42937(14) 0.0224(4) Uani 1 1 d . . . . .
O1 O 0.5471(2) 0.40675(15) 0.94606(16) 0.0289(5) Uani 1 1 d . . . . .
O4 O 0.6089(2) 0.77090(13) 0.57947(15) 0.0238(5) Uani 1 1 d . . . . .
C3 C -0.0219(3) 0.68233(16) 0.54596(19) 0.0150(5) Uani 1 1 d . . . . .
H3 H -0.099339 0.700861 0.504319 0.018 Uiso 1 1 calc R U . . .
C1 C 0.1736(3) 0.59525(15) 0.57855(19) 0.0125(5) Uani 1 1 d . . . . .
C7 C 0.0785(3) 0.51961(16) 0.29855(19) 0.0152(5) Uani 1 1 d . . . . .
C2 C 0.0622(3) 0.62341(15) 0.51552(18) 0.0124(5) Uani 1 1 d . . . . .
C12 C 0.1332(3) 0.44612(17) 0.2797(2) 0.0167(5) Uani 1 1 d . . . . .
H12 H 0.193178 0.419306 0.327771 0.020 Uiso 1 1 calc R U . . .
C14 C 0.3205(3) 0.41767(18) 0.7230(2) 0.0197(6) Uani 1 1 d . . . . .
H14 H 0.237556 0.393848 0.694456 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1206(3) 0.68662(17) 0.6987(2) 0.0184(6) Uani 1 1 d . . . . .
H5 H 0.141282 0.709107 0.760679 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3874(3) 0.47276(18) 0.6728(2) 0.0181(6) Uani 1 1 d . . . . .
C25 C 0.3696(3) 0.69980(16) 0.35671(19) 0.0145(5) Uani 1 1 d . . . . .
H25 H 0.429094 0.667074 0.326432 0.017 Uiso 1 1 calc R U . . .
C16 C 0.5026(3) 0.43199(18) 0.8548(2) 0.0216(6) Uani 1 1 d . . . . .
C22 C 0.1945(3) 0.79476(16) 0.44536(19) 0.0157(5) Uani 1 1 d . . . . .
H22 H 0.134746 0.826987 0.475993 0.019 Uiso 1 1 calc R U . . .
C11 C 0.0995(3) 0.41202(18) 0.1899(2) 0.0199(6) Uani 1 1 d . . . . .
H11 H 0.134714 0.361091 0.177029 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2036(3) 0.62643(17) 0.66981(19) 0.0165(5) Uani 1 1 d . . . . .
H6 H 0.279673 0.607143 0.712180 0.020 Uiso 1 1 calc R U . . .
C23 C 0.1506(3) 0.76519(16) 0.35413(19) 0.0150(5) Uani 1 1 d . . . . .
C21 C 0.3248(3) 0.77773(16) 0.49221(18) 0.0141(5) Uani 1 1 d . . . . .
H21 H 0.353378 0.798190 0.554384 0.017 Uiso 1 1 calc R U . . .
C15 C 0.3765(3) 0.39799(18) 0.8152(2) 0.0216(6) Uani 1 1 d . . . . .
H15 H 0.330628 0.361958 0.851597 0.026 Uiso 1 1 calc R U . . .
C10 C 0.0154(3) 0.45166(19) 0.1196(2) 0.0236(6) Uani 1 1 d . . . . .
H10 H -0.010397 0.427257 0.059204 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5103(3) 0.50707(18) 0.7115(2) 0.0201(6) Uani 1 1 d . . . . .
H18 H 0.554688 0.544925 0.676501 0.024 Uiso 1 1 calc R U . . .
C20 C 0.4129(3) 0.73063(15) 0.44766(18) 0.0118(5) Uani 1 1 d . . . . .
C24 C 0.2392(3) 0.71716(16) 0.31061(19) 0.0153(5) Uani 1 1 d . . . . .
H24 H 0.210102 0.696095 0.248801 0.018 Uiso 1 1 calc R U . . .
C17 C 0.5686(3) 0.4836(2) 0.8062(2) 0.0248(7) Uani 1 1 d . . . . .
H17 H 0.654042 0.504838 0.834151 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0082(3) 0.71356(17) 0.6372(2) 0.0190(6) Uani 1 1 d . . . . .
H4 H -0.048723 0.753753 0.657809 0.023 Uiso 1 1 calc R U . . .
C19 C 0.6813(3) 0.4303(2) 0.9870(3) 0.0350(8) Uani 1 1 d . . . . .
H19A H 0.705632 0.403698 1.048656 0.052 Uiso 1 1 calc . U . . .
H19B H 0.683782 0.488171 0.996240 0.052 Uiso 1 1 calc . U . . .
H19C H 0.746534 0.415140 0.944109 0.052 Uiso 1 1 calc . U . . .
C9 C -0.0315(3) 0.5271(2) 0.1370(2) 0.0258(7) Uani 1 1 d . . . . .
H9 H -0.085821 0.555447 0.087333 0.031 Uiso 1 1 calc R U . . .
C8 C -0.0001(3) 0.56184(19) 0.2261(2) 0.0223(6) Uani 1 1 d . . . . .
H8 H -0.031845 0.613896 0.237605 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0093(3) 0.78454(19) 0.3040(2) 0.0209(6) Uani 1 1 d . . . . .
H26A H -0.016403 0.838324 0.321758 0.031 Uiso 1 1 calc R U . . .
H26B H -0.056278 0.745925 0.322844 0.031 Uiso 1 1 calc R U . . .
H26C H 0.008849 0.781925 0.234794 0.031 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
I1 C1 2.122(3) . ?
I1 C13 2.111(3) . ?
S1 O3 1.475(2) . ?
S1 O2 1.457(2) . ?
S1 O4 1.450(2) . ?
S1 C20 1.777(3) . ?
N2 N1 1.255(3) . ?
N2 C2 1.422(3) . ?
N1 C7 1.423(3) . ?
O1 C16 1.372(3) . ?
O1 C19 1.427(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.399(4) . ?
C3 C4 1.387(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.387(4) . ?
C7 C12 1.387(4) . ?
C7 C8 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(4) . ?
C14 C15 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(4) . ?
C5 C4 1.388(4) . ?
C13 C18 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C20 1.398(4) . ?
C25 C24 1.392(4) . ?
C16 C15 1.413(4) . ?
C16 C17 1.333(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(4) . ?
C22 C21 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.374(4) . ?
C6 H6 0.9500 . ?
C23 C24 1.396(4) . ?
C23 C26 1.510(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(4) . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.438(4) . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.384(4) . ?
C8 H8 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C13 I1 C1 94.56(11) . . ?
O3 S1 C20 105.27(12) . . ?
O2 S1 O3 112.14(13) . . ?
O2 S1 C20 105.70(12) . . ?
O4 S1 O3 112.45(13) . . ?
O4 S1 O2 114.48(14) . . ?
O4 S1 C20 105.90(13) . . ?
N1 N2 C2 113.1(2) . . ?
N2 N1 C7 116.1(2) . . ?
C16 O1 C19 116.9(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C2 C1 I1 118.72(19) . . ?
C6 C1 I1 120.4(2) . . ?
C6 C1 C2 120.8(2) . . ?
C12 C7 N1 116.6(2) . . ?
C12 C7 C8 120.3(3) . . ?
C8 C7 N1 123.1(3) . . ?
C3 C2 N2 115.4(2) . . ?
C1 C2 N2 125.2(2) . . ?
C1 C2 C3 119.4(2) . . ?
C7 C12 H12 120.3 . . ?
C7 C12 C11 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C14 C13 I1 116.3(2) . . ?
C18 C13 I1 121.8(2) . . ?
C18 C13 C14 121.9(3) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C20 119.8(2) . . ?
O1 C16 C15 113.3(3) . . ?
C17 C16 O1 124.9(3) . . ?
C17 C16 C15 121.8(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C22 C23 C24 118.8(2) . . ?
C22 C23 C26 120.4(3) . . ?
C24 C23 C26 120.9(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C13 C18 H18 121.0 . . ?
C13 C18 C17 117.9(3) . . ?
C17 C18 H18 121.0 . . ?
C25 C20 S1 119.7(2) . . ?
C21 C20 S1 120.4(2) . . ?
C21 C20 C25 119.9(2) . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
I1 C1 C2 N2 -4.3(3) . . . . ?
I1 C1 C2 C3 176.13(19) . . . . ?
I1 C1 C6 C5 -177.6(2) . . . . ?
I1 C13 C18 C17 -179.1(2) . . . . ?
N2 N1 C7 C12 -155.3(2) . . . . ?
N2 N1 C7 C8 25.7(4) . . . . ?
O3 S1 C20 C25 -78.7(2) . . . . ?
O3 S1 C20 C21 103.3(2) . . . . ?
N1 N2 C2 C3 175.4(2) . . . . ?
N1 N2 C2 C1 -4.2(4) . . . . ?
N1 C7 C12 C11 175.6(2) . . . . ?
N1 C7 C8 C9 -176.2(3) . . . . ?
O2 S1 C20 C25 40.1(2) . . . . ?
O2 S1 C20 C21 -137.9(2) . . . . ?
O1 C16 C15 C14 -179.3(3) . . . . ?
O1 C16 C17 C18 -178.6(3) . . . . ?
O4 S1 C20 C25 162.0(2) . . . . ?
O4 S1 C20 C21 -16.0(2) . . . . ?
C7 C12 C11 C10 1.6(4) . . . . ?
C2 N2 N1 C7 179.8(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C12 C7 C8 C9 4.8(5) . . . . ?
C12 C11 C10 C9 2.6(5) . . . . ?
C14 C13 C18 C17 0.4(5) . . . . ?
C13 C14 C15 C16 -2.3(5) . . . . ?
C13 C18 C17 C16 -1.8(5) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C22 C21 C20 S1 177.1(2) . . . . ?
C22 C21 C20 C25 -0.9(4) . . . . ?
C11 C10 C9 C8 -3.1(5) . . . . ?
C6 C1 C2 N2 177.9(2) . . . . ?
C6 C1 C2 C3 -1.7(4) . . . . ?
C6 C5 C4 C3 -1.2(4) . . . . ?
C23 C22 C21 C20 0.1(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C21 C22 C23 C26 -179.7(3) . . . . ?
C15 C14 C13 I1 -178.8(2) . . . . ?
C15 C14 C13 C18 1.7(5) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C10 C9 C8 C7 -0.6(5) . . . . ?
C20 C25 C24 C23 0.0(4) . . . . ?
C24 C25 C20 S1 -177.2(2) . . . . ?
C24 C25 C20 C21 0.8(4) . . . . ?
C17 C16 C15 C14 1.0(5) . . . . ?
C4 C3 C2 N2 -177.9(2) . . . . ?
C4 C3 C2 C1 1.7(4) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C19 O1 C16 C15 172.4(3) . . . . ?
C19 O1 C16 C17 -7.9(5) . . . . ?
C8 C7 C12 C11 -5.3(4) . . . . ?
C26 C23 C24 C25 179.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
