# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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data_p21
_database_code_depnum_ccdc_archive 'CCDC 2329844'
loop_
_audit_author_name
_audit_author_address
'Shea D Myers'
;State University of New York at Buffalo
United States of America
;
_audit_update_record             
;
2024-01-30 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'of 2,3-bis(5-iodo-2-methylthiophen-3-yl)naphthalene-1,4-dione'
_chemical_formula_moiety         'C20 H12 I2 O2 S2'
_chemical_formula_sum            'C20 H12 I2 O2 S2'
_chemical_formula_weight         602.22
_chemical_absolute_configuration unk
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.911(4)
_cell_length_b                   7.520(3)
_cell_length_c                   12.479(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.134(9)
_cell_angle_gamma                90
_cell_volume                     994.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1032
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.21
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.345
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1534 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.7631.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cut
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7591
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.800
_diffrn_reflns_theta_min         1.921
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.558
_reflns_Friedel_fraction_full    0.688
_reflns_Friedel_fraction_max     0.647
_reflns_number_gt                1856
_reflns_number_total             3542
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      0.990
_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)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.63352
 0.36648
2. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(C17)
3. Others
 Sof(S1A)=Sof(S2A)=1-FVAR(1)
 Sof(S1)=Sof(S2)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C2(H2), C9(H9), C8(H8), C10(H10), C15(H15)
4.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_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 0.20966(8) 0.5064(4) 0.39436(9) 0.0607(4) Uani 1 1 d . . . . .
I2 I 0.74776(10) 0.5101(9) -0.03030(9) 0.0936(6) Uani 1 1 d . . . . .
S1 S 0.3638(3) 0.504(4) 0.2339(4) 0.0695(19) Uani 0.925(9) 1 d . . P A 1
S2 S 0.5525(4) 0.502(4) 0.0862(4) 0.084(2) Uani 0.925(9) 1 d . . P A 1
C7 C 0.9746(14) 0.528(11) 0.8213(15) 0.082(11) Uani 1 1 d . . . . .
H7 H 0.926398 0.537485 0.862332 0.098 Uiso 1 1 calc R U . . .
C13 C 0.7944(10) 0.511(7) 0.4346(12) 0.045(4) Uani 1 1 d . . . . .
C6 C 0.9180(12) 0.520(8) 0.7005(12) 0.048(6) Uani 1 1 d . . . . .
O1 O 0.7154(9) 0.500(8) 0.6893(8) 0.084(5) Uani 1 1 d . . . . .
C1 C 0.3738(12) 0.507(7) 0.3763(13) 0.065(5) Uani 1 1 d . . . . .
C11 C 0.9900(11) 0.504(7) 0.6386(13) 0.051(5) Uani 1 1 d . . . . .
C2 C 0.4922(11) 0.510(7) 0.4691(13) 0.063(6) Uani 1 1 d . . . . .
H2 H 0.508622 0.513869 0.549413 0.075 Uiso 1 1 calc R U . . .
O2 O 1.0031(10) 0.537(8) 0.4593(10) 0.113(11) Uani 1 1 d . . . . .
C18 C 0.552(2) 0.765(4) 0.275(2) 0.047(7) Uani 1 1 d . . . . .
H18A H 0.486274 0.799668 0.197200 0.070 Uiso 1 1 calc R U . . .
H18B H 0.632431 0.781591 0.276621 0.070 Uiso 1 1 calc R U . . .
H18C H 0.546544 0.836652 0.335971 0.070 Uiso 1 1 calc R U . . .
C14 C 0.7426(12) 0.509(11) 0.3139(12) 0.070(5) Uani 1 1 d . . . . .
C12 C 0.9337(12) 0.500(8) 0.5052(12) 0.061(6) Uani 1 1 d . . . . .
C4 C 0.7166(12) 0.520(7) 0.4981(12) 0.041(5) Uani 1 1 d . . . . .
C5 C 0.7763(13) 0.529(8) 0.6303(14) 0.047(8) Uani 1 1 d . . . . .
C9 C 1.1735(14) 0.492(10) 0.8265(17) 0.088(11) Uani 1 1 d . . . . .
H9 H 1.254667 0.445034 0.865223 0.106 Uiso 1 1 calc R U . . .
C3 C 0.5886(13) 0.507(8) 0.4323(12) 0.066(6) Uani 1 1 d . . . . .
C8 C 1.1073(16) 0.521(10) 0.8857(16) 0.119(12) Uani 1 1 d . . . . .
H8 H 1.147688 0.536245 0.968806 0.143 Uiso 1 1 calc R U . . .
C10 C 1.1189(16) 0.533(10) 0.7059(16) 0.073(12) Uani 1 1 d . . . . .
H10 H 1.166578 0.578763 0.670519 0.087 Uiso 1 1 calc R U . . .
C15 C 0.7935(13) 0.517(8) 0.2318(12) 0.062(6) Uani 1 1 d . . . . .
H15 H 0.878076 0.541298 0.255672 0.074 Uiso 1 1 calc R U . . .
C16 C 0.7115(14) 0.486(9) 0.1179(13) 0.068(11) Uani 1 1 d . . . . .
C20 C 0.584(3) 0.233(4) 0.269(4) 0.069(10) Uani 1 1 d . . . . .
H20A H 0.642082 0.201438 0.349864 0.104 Uiso 1 1 calc R U . . .
H20B H 0.603298 0.165099 0.213747 0.104 Uiso 1 1 calc R U . . .
H20C H 0.499573 0.207401 0.254435 0.104 Uiso 1 1 calc R U . . .
C17 C 0.5343(14) 0.562(8) 0.2980(16) 0.12(2) Uani 1 1 d . . . . .
C19 C 0.5977(15) 0.451(8) 0.2471(16) 0.12(2) Uani 1 1 d . . . . .
S1A S 0.363(5) 0.691(8) 0.257(5) 0.042(17) Uiso 0.075(9) 1 d . . P A 2
S2A S 0.619(8) 0.334(11) 0.089(8) 0.08(3) Uiso 0.075(9) 1 d . . P A 2


_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 2.067(13) . ?
I2 C16 2.090(14) . ?
S1 C1 1.726(15) . ?
S1 C17 1.86(2) . ?
S2 C16 1.754(17) . ?
S2 C19 1.87(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.34(2) . ?
C7 C8 1.41(2) . ?
C13 C14 1.342(18) . ?
C13 C12 1.484(19) . ?
C13 C4 1.471(16) . ?
C6 C11 1.398(19) . ?
C6 C5 1.507(18) . ?
O1 C5 1.26(2) . ?
C1 C2 1.357(18) . ?
C1 S1A 1.99(7) . ?
C11 C12 1.484(18) . ?
C11 C10 1.39(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.418(16) . ?
O2 C12 1.23(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.59(7) . ?
C14 C15 1.409(16) . ?
C14 C19 1.60(3) . ?
C4 C5 1.471(19) . ?
C4 C3 1.366(17) . ?
C9 H9 0.9300 . ?
C9 C8 1.32(2) . ?
C9 C10 1.37(4) . ?
C3 C17 1.55(3) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.33(3) . ?
C16 S2A 1.51(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C19 1.68(7) . ?
C17 C19 1.45(6) . ?
C17 S1A 2.11(6) . ?
C19 S2A 2.27(9) . ?

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
C1 S1 C17 90.3(9) . . ?
C16 S2 C19 89.5(9) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(16) . . ?
C8 C7 H7 120.1 . . ?
C14 C13 C12 118.9(11) . . ?
C14 C13 C4 121.6(12) . . ?
C4 C13 C12 119.4(12) . . ?
C7 C6 C11 120.3(13) . . ?
C7 C6 C5 120.4(14) . . ?
C11 C6 C5 119.3(13) . . ?
S1 C1 I1 119.2(7) . . ?
C2 C1 I1 125.0(11) . . ?
C2 C1 S1 115.8(11) . . ?
C2 C1 S1A 108(3) . . ?
S1A C1 I1 110(2) . . ?
C6 C11 C12 123.0(13) . . ?
C10 C11 C6 116.1(16) . . ?
C10 C11 C12 119.4(15) . . ?
C1 C2 H2 123.1 . . ?
C1 C2 C3 113.8(14) . . ?
C3 C2 H2 123.1 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C13 C14 C15 133.2(12) . . ?
C13 C14 C19 115.0(19) . . ?
C15 C14 C19 110.6(17) . . ?
C13 C12 C11 118.5(11) . . ?
O2 C12 C13 121(2) . . ?
O2 C12 C11 117.4(15) . . ?
C13 C4 C5 120.4(11) . . ?
C3 C4 C13 118.6(13) . . ?
C3 C4 C5 120.9(11) . . ?
O1 C5 C6 116.2(15) . . ?
O1 C5 C4 122.3(17) . . ?
C4 C5 C6 119.4(12) . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118(3) . . ?
C10 C9 H9 121.0 . . ?
C2 C3 C17 110.2(18) . . ?
C4 C3 C2 130.6(13) . . ?
C4 C3 C17 115.5(18) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(18) . . ?
C9 C8 H8 120.4 . . ?
C11 C10 H10 121.1 . . ?
C9 C10 C11 118(3) . . ?
C9 C10 H10 121.1 . . ?
C14 C15 H15 122.5 . . ?
C16 C15 C14 114.9(16) . . ?
C16 C15 H15 122.5 . . ?
S2 C16 I2 115.6(10) . . ?
C15 C16 I2 125.7(16) . . ?
C15 C16 S2 114.8(16) . . ?
C15 C16 S2A 119(5) . . ?
S2A C16 I2 106(4) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C18 C17 S1 111(2) . . ?
C18 C17 S1A 73(3) . . ?
C3 C17 S1 103.7(17) . . ?
C3 C17 C18 115(4) . . ?
C3 C17 S1A 105(2) . . ?
C19 C17 S1 111(3) . . ?
C19 C17 C18 110(3) . . ?
C19 C17 C3 106(4) . . ?
C19 C17 S1A 143(2) . . ?
C14 C19 S2 102.6(17) . . ?
C14 C19 C20 110(4) . . ?
C14 C19 S2A 92(2) . . ?
C20 C19 S2 112(3) . . ?
C20 C19 S2A 79(3) . . ?
C17 C19 S2 114(3) . . ?
C17 C19 C14 106(4) . . ?
C17 C19 C20 113(3) . . ?
C17 C19 S2A 152(3) . . ?
C1 S1A C17 77(2) . . ?
C16 S2A C19 82(4) . . ?

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 C3 179(4) . . . . ?
I2 C16 S2A C19 -166(2) . . . . ?
S1 C1 C2 C3 -1(6) . . . . ?
S1 C17 C19 S2 71(5) . . . . ?
S1 C17 C19 C14 -178(3) . . . . ?
S1 C17 C19 C20 -58(3) . . . . ?
C7 C6 C11 C12 -178(8) . . . . ?
C7 C6 C11 C10 -12(10) . . . . ?
C7 C6 C5 O1 -17(10) . . . . ?
C7 C6 C5 C4 180(7) . . . . ?
C13 C14 C15 C16 171(9) . . . . ?
C13 C14 C19 S2 171(6) . . . . ?
C13 C14 C19 C20 -71(7) . . . . ?
C13 C14 C19 C17 51(8) . . . . ?
C13 C14 C19 S2A -150(7) . . . . ?
C13 C4 C5 C6 -3(8) . . . . ?
C13 C4 C5 O1 -165(5) . . . . ?
C13 C4 C3 C2 179(5) . . . . ?
C13 C4 C3 C17 -25(7) . . . . ?
C6 C7 C8 C9 -6(13) . . . . ?
C6 C11 C12 C13 -1(9) . . . . ?
C6 C11 C12 O2 160(6) . . . . ?
C6 C11 C10 C9 30(9) . . . . ?
C1 S1 C17 C18 -104(2) . . . . ?
C1 S1 C17 C3 21(4) . . . . ?
C1 S1 C17 C19 134(4) . . . . ?
C1 C2 C3 C4 175(6) . . . . ?
C1 C2 C3 C17 18(7) . . . . ?
C11 C6 C5 O1 164(5) . . . . ?
C11 C6 C5 C4 0(9) . . . . ?
C2 C3 C17 S1 -25(5) . . . . ?
C2 C3 C17 C18 96(4) . . . . ?
C2 C3 C17 C19 -143(4) . . . . ?
C2 C3 C17 S1A 18(5) . . . . ?
C18 C17 C19 S2 -52(3) . . . . ?
C18 C17 C19 C14 60(3) . . . . ?
C18 C17 C19 C20 179.8(12) . . . . ?
C18 C17 C19 S2A -69(10) . . . . ?
C14 C13 C12 C11 179(7) . . . . ?
C14 C13 C12 O2 20(9) . . . . ?
C14 C13 C4 C5 -178(7) . . . . ?
C14 C13 C4 C3 7(9) . . . . ?
C14 C15 C16 I2 174(5) . . . . ?
C14 C15 C16 S2 17(8) . . . . ?
C14 C15 C16 S2A -44(9) . . . . ?
C12 C13 C14 C15 -8(13) . . . . ?
C12 C13 C14 C19 159(5) . . . . ?
C12 C13 C4 C5 3(8) . . . . ?
C12 C13 C4 C3 -172(5) . . . . ?
C12 C11 C10 C9 -164(6) . . . . ?
C4 C13 C14 C15 174(7) . . . . ?
C4 C13 C14 C19 -20(10) . . . . ?
C4 C13 C12 C11 -2(8) . . . . ?
C4 C13 C12 O2 -161(6) . . . . ?
C4 C3 C17 S1 174(4) . . . . ?
C4 C3 C17 C18 -65(5) . . . . ?
C4 C3 C17 C19 57(7) . . . . ?
C4 C3 C17 S1A -143(4) . . . . ?
C5 C6 C11 C12 2(9) . . . . ?
C5 C6 C11 C10 167(6) . . . . ?
C5 C4 C3 C2 4(10) . . . . ?
C5 C4 C3 C17 160(5) . . . . ?
C3 C4 C5 C6 172(5) . . . . ?
C3 C4 C5 O1 10(9) . . . . ?
C3 C17 C19 S2 -177(2) . . . . ?
C3 C17 C19 C14 -65(5) . . . . ?
C3 C17 C19 C20 55(4) . . . . ?
C3 C17 C19 S2A 166(8) . . . . ?
C8 C7 C6 C11 0(13) . . . . ?
C8 C7 C6 C5 -179(6) . . . . ?
C8 C9 C10 C11 -36(11) . . . . ?
C10 C11 C12 C13 -166(5) . . . . ?
C10 C11 C12 O2 -6(10) . . . . ?
C10 C9 C8 C7 23(12) . . . . ?
C15 C14 C19 S2 -20(7) . . . . ?
C15 C14 C19 C20 99(5) . . . . ?
C15 C14 C19 C17 -139(6) . . . . ?
C15 C14 C19 S2A 20(6) . . . . ?
C15 C16 S2A C19 45(5) . . . . ?
C16 S2 C19 C14 23(5) . . . . ?
C16 S2 C19 C20 -94(3) . . . . ?
C16 S2 C19 C17 137(4) . . . . ?
C17 S1 C1 I1 167(3) . . . . ?
C17 S1 C1 C2 -13(5) . . . . ?
C19 S2 C16 I2 176(4) . . . . ?
C19 S2 C16 C15 -25(6) . . . . ?
C19 C14 C15 C16 4(8) . . . . ?
S1A C1 C2 C3 -49(5) . . . . ?
S1A C17 C19 C14 147(6) . . . . ?
S1A C17 C19 C20 -93(7) . . . . ?
S1A C17 C19 S2A 18(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.63352
2 0.36648

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl Acetate, Hexanes'
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# 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_postsadsolve
_database_code_depnum_ccdc_archive 'CCDC 2330092'
loop_
_audit_author_name
_audit_author_address
'Shea D Myers'
;State University of New York at Buffalo
United States of America
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 I2 O2 S2'
_chemical_formula_sum            'C20 H12 I2 O2 S2'
_chemical_formula_weight         602.22
_chemical_absolute_configuration unk
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.9319(10)
_cell_length_b                   7.4644(6)
_cell_length_c                   12.4586(10)
_cell_angle_alpha                90
_cell_angle_beta                 117.024(2)
_cell_angle_gamma                90
_cell_volume                     988.47(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5898
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.281
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1645 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.8367.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26911
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.655
_diffrn_reflns_theta_min         1.835
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                4783
_reflns_number_total             7775
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.903
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.105
_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)+(0.0472P)²+0.0228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53353
 0.46647
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C2(H2), C7(H7), C8(H8), C9(H9), C15(H15)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_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 0.21110(3) 0.48636(13) 0.39444(4) 0.04811(13) Uani 1 1 d . . . . .
I2 I 0.74713(4) 0.4878(2) -0.03234(4) 0.07180(19) Uani 1 1 d . . . . .
S1 S 0.36504(12) 0.4824(11) 0.23365(14) 0.0574(5) Uani 1 1 d . . . . .
S2 S 0.55317(15) 0.4867(12) 0.08537(13) 0.0729(7) Uani 1 1 d . . . . .
O1 O 0.7150(4) 0.497(3) 0.6872(4) 0.0659(19) Uani 1 1 d . . . . .
C1 C 0.3753(5) 0.489(3) 0.3770(5) 0.0481(14) Uani 1 1 d . . . . .
O2 O 1.0009(4) 0.460(3) 0.4535(4) 0.087(4) Uani 1 1 d . . . . .
C11 C 0.9896(5) 0.472(3) 0.6367(5) 0.0397(19) Uani 1 1 d . . . . .
C13 C 0.7953(4) 0.484(3) 0.4348(4) 0.0373(11) Uani 1 1 d . . . . .
C5 C 0.7769(5) 0.479(3) 0.6320(5) 0.0381(14) Uani 1 1 d . . . . .
C6 C 0.9166(5) 0.469(2) 0.6969(5) 0.037(2) Uani 1 1 d . . . . .
C3 C 0.5899(5) 0.488(3) 0.4333(5) 0.0487(17) Uani 1 1 d . . . . .
C4 C 0.7175(4) 0.487(3) 0.4979(4) 0.0359(12) Uani 1 1 d . . . . .
C10 C 1.1210(6) 0.476(5) 0.7041(7) 0.071(3) Uani 1 1 d . . . . .
H10 H 1.170861 0.474342 0.664466 0.085 Uiso 1 1 calc R U . . .
C2 C 0.4930(5) 0.493(3) 0.4693(5) 0.0479(16) Uani 1 1 d . . . . .
H2 H 0.509070 0.499050 0.549623 0.057 Uiso 1 1 calc R U . . .
C12 C 0.9342(5) 0.468(3) 0.5031(5) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.7416(5) 0.488(4) 0.3125(5) 0.0536(18) Uani 1 1 d . . . . .
C7 C 0.9744(7) 0.482(4) 0.8212(6) 0.071(3) Uani 1 1 d . . . . .
H7 H 0.925630 0.487537 0.861887 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5621(13) 0.2267(17) 0.2727(10) 0.060(4) Uani 1 1 d . . . . .
H18A H 0.484846 0.160179 0.239851 0.091 Uiso 1 1 calc R U . . .
H18B H 0.620770 0.173145 0.347220 0.091 Uiso 1 1 calc R U . . .
H18C H 0.596872 0.225275 0.216646 0.091 Uiso 1 1 calc R U . . .
C8 C 1.1034(7) 0.486(4) 0.8850(7) 0.097(4) Uani 1 1 d . . . . .
H8 H 1.141420 0.491504 0.968698 0.116 Uiso 1 1 calc R U . . .
C9 C 1.1763(7) 0.484(5) 0.8263(6) 0.083(3) Uani 1 1 d . . . . .
H9 H 1.263519 0.486688 0.869895 0.100 Uiso 1 1 calc R U . . .
C16 C 0.7096(6) 0.483(3) 0.1142(5) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.7957(6) 0.481(4) 0.2306(5) 0.0545(19) Uani 1 1 d . . . . .
H15 H 0.881920 0.476548 0.255645 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5359(5) 0.4252(11) 0.2959(6) 0.0411(17) Uani 1 1 d . . . . .
C19 C 0.6007(6) 0.5530(11) 0.2475(6) 0.0404(15) Uani 1 1 d . . . . .
C20 C 0.5733(16) 0.7538(16) 0.2699(15) 0.072(5) Uani 1 1 d . . . . .
H20A H 0.648831 0.823351 0.295675 0.108 Uiso 1 1 calc R U . . .
H20B H 0.545536 0.756507 0.331120 0.108 Uiso 1 1 calc R U . . .
H20C H 0.509069 0.803016 0.196554 0.108 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 2.067(5) . ?
I2 C16 2.068(5) . ?
S1 C1 1.735(6) . ?
S1 C17 1.871(6) . ?
S2 C16 1.733(6) . ?
S2 C19 1.898(7) . ?
O1 C5 1.223(7) . ?
C1 C2 1.352(8) . ?
O2 C12 1.211(7) . ?
C11 C6 1.383(8) . ?
C11 C10 1.402(8) . ?
C11 C12 1.486(8) . ?
C13 C4 1.464(6) . ?
C13 C12 1.484(8) . ?
C13 C14 1.358(7) . ?
C5 C6 1.488(8) . ?
C5 C4 1.491(7) . ?
C6 C7 1.383(8) . ?
C3 C4 1.361(7) . ?
C3 C2 1.418(7) . ?
C3 C17 1.600(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.358(10) . ?
C2 H2 0.9300 . ?
C14 C15 1.436(8) . ?
C14 C19 1.576(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.569(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(11) . ?
C9 H9 0.9300 . ?
C16 C15 1.344(8) . ?
C15 H15 0.9300 . ?
C17 C19 1.515(10) . ?
C19 C20 1.586(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C1 S1 C17 91.4(3) . . ?
C16 S2 C19 90.6(4) . . ?
S1 C1 I1 118.7(3) . . ?
C2 C1 I1 125.4(4) . . ?
C2 C1 S1 115.9(4) . . ?
C6 C11 C10 119.0(6) . . ?
C6 C11 C12 122.5(5) . . ?
C10 C11 C12 118.6(6) . . ?
C4 C13 C12 120.6(5) . . ?
C14 C13 C4 120.7(4) . . ?
C14 C13 C12 118.7(5) . . ?
O1 C5 C6 120.9(5) . . ?
O1 C5 C4 121.7(6) . . ?
C6 C5 C4 117.1(4) . . ?
C11 C6 C5 122.1(5) . . ?
C11 C6 C7 119.3(6) . . ?
C7 C6 C5 118.0(6) . . ?
C4 C3 C2 131.8(5) . . ?
C4 C3 C17 115.5(7) . . ?
C2 C3 C17 110.9(6) . . ?
C13 C4 C5 120.5(5) . . ?
C3 C4 C13 119.6(4) . . ?
C3 C4 C5 119.8(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 120.9(7) . . ?
C9 C10 H10 119.5 . . ?
C1 C2 C3 114.3(5) . . ?
C1 C2 H2 122.9 . . ?
C3 C2 H2 122.9 . . ?
O2 C12 C11 120.7(5) . . ?
O2 C12 C13 122.2(5) . . ?
C13 C12 C11 117.0(5) . . ?
C13 C14 C15 131.4(5) . . ?
C13 C14 C19 115.6(8) . . ?
C15 C14 C19 111.3(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(7) . . ?
C8 C7 H7 119.8 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(7) . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
S2 C16 I2 117.5(3) . . ?
C15 C16 I2 125.9(5) . . ?
C15 C16 S2 116.6(4) . . ?
C14 C15 H15 123.3 . . ?
C16 C15 C14 113.4(5) . . ?
C16 C15 H15 123.3 . . ?
C3 C17 S1 102.1(5) . . ?
C18 C17 S1 114.2(6) . . ?
C18 C17 C3 117.2(9) . . ?
C19 C17 S1 110.4(5) . . ?
C19 C17 C3 102.2(7) . . ?
C19 C17 C18 109.9(8) . . ?
C14 C19 S2 101.5(6) . . ?
C14 C19 C20 117.3(12) . . ?
C17 C19 S2 107.5(5) . . ?
C17 C19 C14 102.6(9) . . ?
C17 C19 C20 110.0(8) . . ?
C20 C19 S2 116.6(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 C3 178.0(15) . . . . ?
I2 C16 C15 C14 177.0(19) . . . . ?
S1 C1 C2 C3 -1(3) . . . . ?
S1 C17 C19 S2 -75.2(6) . . . . ?
S1 C17 C19 C14 178.2(8) . . . . ?
S1 C17 C19 C20 52.7(8) . . . . ?
S2 C16 C15 C14 -2(3) . . . . ?
O1 C5 C6 C11 -171(2) . . . . ?
O1 C5 C6 C7 -1(3) . . . . ?
O1 C5 C4 C13 173(2) . . . . ?
O1 C5 C4 C3 -10(4) . . . . ?
C1 S1 C17 C3 -19.7(12) . . . . ?
C1 S1 C17 C18 107.9(11) . . . . ?
C1 S1 C17 C19 -127.8(10) . . . . ?
C11 C6 C7 C8 -4(4) . . . . ?
C11 C10 C9 C8 0(5) . . . . ?
C13 C14 C15 C16 178(3) . . . . ?
C13 C14 C19 S2 -168(2) . . . . ?
C13 C14 C19 C17 -56(2) . . . . ?
C13 C14 C19 C20 64(2) . . . . ?
C5 C6 C7 C8 -175(2) . . . . ?
C6 C11 C10 C9 -2(4) . . . . ?
C6 C11 C12 O2 -175(2) . . . . ?
C6 C11 C12 C13 8(3) . . . . ?
C6 C5 C4 C13 0(3) . . . . ?
C6 C5 C4 C3 176.8(17) . . . . ?
C6 C7 C8 C9 2(4) . . . . ?
C3 C17 C19 S2 176.8(6) . . . . ?
C3 C17 C19 C14 70.2(10) . . . . ?
C3 C17 C19 C20 -55.4(9) . . . . ?
C4 C13 C12 O2 178(2) . . . . ?
C4 C13 C12 C11 -5(3) . . . . ?
C4 C13 C14 C15 -178(3) . . . . ?
C4 C13 C14 C19 18(4) . . . . ?
C4 C5 C6 C11 2(3) . . . . ?
C4 C5 C6 C7 173(2) . . . . ?
C4 C3 C2 C1 -179(3) . . . . ?
C4 C3 C17 S1 -170.6(14) . . . . ?
C4 C3 C17 C18 63.8(18) . . . . ?
C4 C3 C17 C19 -56.4(17) . . . . ?
C10 C11 C6 C5 175(2) . . . . ?
C10 C11 C6 C7 4(3) . . . . ?
C10 C11 C12 O2 4(3) . . . . ?
C10 C11 C12 C13 -173(2) . . . . ?
C2 C3 C4 C13 -178.9(19) . . . . ?
C2 C3 C4 C5 4(4) . . . . ?
C2 C3 C17 S1 23.0(15) . . . . ?
C2 C3 C17 C18 -102.6(15) . . . . ?
C2 C3 C17 C19 137.2(13) . . . . ?
C12 C11 C6 C5 -6(3) . . . . ?
C12 C11 C6 C7 -177(2) . . . . ?
C12 C11 C10 C9 179(3) . . . . ?
C12 C13 C4 C5 2(3) . . . . ?
C12 C13 C4 C3 -174.9(18) . . . . ?
C12 C13 C14 C15 -1(5) . . . . ?
C12 C13 C14 C19 -165.2(17) . . . . ?
C14 C13 C4 C5 179(2) . . . . ?
C14 C13 C4 C3 2(4) . . . . ?
C14 C13 C12 O2 1(4) . . . . ?
C14 C13 C12 C11 178(2) . . . . ?
C7 C8 C9 C10 0(5) . . . . ?
C18 C17 C19 S2 51.6(7) . . . . ?
C18 C17 C19 C14 -54.9(10) . . . . ?
C18 C17 C19 C20 179.5(6) . . . . ?
C16 S2 C19 C14 -21.7(14) . . . . ?
C16 S2 C19 C17 -129.1(9) . . . . ?
C16 S2 C19 C20 107.0(11) . . . . ?
C15 C14 C19 S2 25(2) . . . . ?
C15 C14 C19 C17 136.5(19) . . . . ?
C15 C14 C19 C20 -103(2) . . . . ?
C17 S1 C1 I1 -165.4(12) . . . . ?
C17 S1 C1 C2 14(2) . . . . ?
C17 C3 C4 C13 18(3) . . . . ?
C17 C3 C4 C5 -158.5(17) . . . . ?
C17 C3 C2 C1 -15(2) . . . . ?
C19 S2 C16 I2 -163.4(13) . . . . ?
C19 S2 C16 C15 15(2) . . . . ?
C19 C14 C15 C16 -17(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53353
2 0.46647

_chemical_properties_physical    Light-sensitive
