# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_mo_211208a_0m
_database_code_depnum_ccdc_archive 'CCDC 2127420'
loop_
_audit_author_name
_audit_author_address
'zhuang zhuang'
;Central China Normal University
China
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
; 
Olex2 1.2 
(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         'C28 H23 I N2 O2 S'
_chemical_formula_sum            'C28 H23 I N2 O2 S'
_chemical_formula_weight         578.44
_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                   13.900(5)
_cell_length_b                   11.046(4)
_cell_length_c                   17.684(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.022(6)
_cell_angle_gamma                90
_cell_volume                     2567.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8836
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24366
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.380
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                4808
_reflns_number_total             7004
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         7004
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+2.0816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1375
_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 
2. Restrained distances 
 S1-C12 \\sim S1A-C12 
 with sigma of 0.02 
 S1-C28 \\sim S1A-C28A 
 with sigma of 0.02 
 C12-C28 \\sim C12-C28A 
 with sigma of 0.04 
3. Others 
 Sof(H12A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(S1A)=1-FVAR(1) 
 Sof(H12)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(S1)=FVAR(1) 
4.a Ternary CH refined with riding coordinates: 
 C12(H12), C12(H12A) 
4.b Aromatic/amide H refined with riding coordinates: 
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C15(H15), C16(H16), C18(H18), 
 C19(H19), C22(H22), C23(H23), C25(H25), C26(H26) 
4.c Idealised Me refined as rotating group: 
 C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C28A(H28D,H28E, 
 H28F) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.5980(2) 0.3581(3) 0.35558(18) 0.0502(6) Uani 1 1 d . . . . .
H1 H 0.6051 0.2890 0.3278 0.060 Uiso 1 1 calc R . . . .
C2 C 0.6546(2) 0.3728(3) 0.43217(18) 0.0527(7) Uani 1 1 d . . . . .
C3 C 0.6448(2) 0.4793(3) 0.47736(16) 0.0492(6) Uani 1 1 d . . . . .
C4 C 0.6998(2) 0.4971(3) 0.55856(18) 0.0607(8) Uani 1 1 d . . . . .
H4 H 0.7471 0.4393 0.5857 0.073 Uiso 1 1 calc R . . . .
C5 C 0.6853(3) 0.5974(4) 0.59837(19) 0.0704(10) Uani 1 1 d . . . . .
H5 H 0.7231 0.6070 0.6521 0.084 Uiso 1 1 calc R . . . .
C6 C 0.6158(3) 0.6846(4) 0.5604(2) 0.0763(10) Uani 1 1 d . . . . .
H6 H 0.6059 0.7523 0.5883 0.092 Uiso 1 1 calc R . . . .
C7 C 0.5607(3) 0.6707(3) 0.48022(19) 0.0659(9) Uani 1 1 d . . . . .
H7 H 0.5138 0.7295 0.4540 0.079 Uiso 1 1 calc R . . . .
C8 C 0.5748(2) 0.5699(3) 0.43875(16) 0.0476(6) Uani 1 1 d . . . . .
C9 C 0.5154(2) 0.5549(2) 0.35406(16) 0.0437(6) Uani 1 1 d . . . . .
C10 C 0.4076(2) 0.5684(2) 0.23060(15) 0.0431(5) Uani 1 1 d . . . . .
C11 C 0.4673(2) 0.4493(3) 0.23823(16) 0.0475(6) Uani 1 1 d . . . . .
C12 C 0.4201(2) 0.6551(3) 0.16554(18) 0.0545(7) Uani 1 1 d D . . . .
H12 H 0.3762 0.7263 0.1602 0.065 Uiso 0.480(7) 1 calc R . P A 1
H12A H 0.3873 0.7296 0.1748 0.065 Uiso 0.520(7) 1 calc R . P A 2
C13 C 0.5304(2) 0.6934(3) 0.18321(19) 0.0577(7) Uani 1 1 d . . . . .
C14 C 0.5534(2) 0.8189(3) 0.16386(19) 0.0562(7) Uani 1 1 d . . . . .
C15 C 0.4797(3) 0.8982(4) 0.1191(2) 0.0714(10) Uani 1 1 d . . . . .
H15 H 0.4122 0.8733 0.0988 0.086 Uiso 1 1 calc R . . . .
C16 C 0.5064(3) 1.0147(4) 0.1044(3) 0.0814(11) Uani 1 1 d . . . . .
H16 H 0.4563 1.0669 0.0738 0.098 Uiso 1 1 calc R . . . .
C17 C 0.6053(3) 1.0551(4) 0.1341(2) 0.0736(10) Uani 1 1 d . . . . .
C18 C 0.6777(3) 0.9749(4) 0.1789(3) 0.0778(11) Uani 1 1 d . . . . .
H18 H 0.7450 1.0006 0.2000 0.093 Uiso 1 1 calc R . . . .
C19 C 0.6537(2) 0.8586(4) 0.1933(2) 0.0679(9) Uani 1 1 d . . . . .
H19 H 0.7045 0.8063 0.2228 0.081 Uiso 1 1 calc R . . . .
C20 C 0.6324(4) 1.1830(4) 0.1181(3) 0.1065(16) Uani 1 1 d . . . . .
H20A H 0.5934 1.2056 0.0645 0.160 Uiso 1 1 calc GR . . . .
H20B H 0.7036 1.1872 0.1246 0.160 Uiso 1 1 calc GR . . . .
H20C H 0.6174 1.2373 0.1552 0.160 Uiso 1 1 calc GR . . . .
C21 C 0.2945(2) 0.5447(2) 0.21521(14) 0.0424(5) Uani 1 1 d . . . . .
C22 C 0.2384(2) 0.6248(3) 0.24484(17) 0.0506(6) Uani 1 1 d . . . . .
H22 H 0.2706 0.6907 0.2753 0.061 Uiso 1 1 calc R . . . .
C23 C 0.1355(2) 0.6076(3) 0.22960(19) 0.0575(7) Uani 1 1 d . . . . .
H23 H 0.0996 0.6619 0.2504 0.069 Uiso 1 1 calc R . . . .
C24 C 0.0847(2) 0.5111(3) 0.1838(2) 0.0593(8) Uani 1 1 d . . . . .
C25 C 0.1416(3) 0.4315(3) 0.1555(2) 0.0676(9) Uani 1 1 d . . . . .
H25 H 0.1094 0.3657 0.1249 0.081 Uiso 1 1 calc R . . . .
C26 C 0.2449(2) 0.4467(3) 0.17111(19) 0.0579(7) Uani 1 1 d . . . . .
H26 H 0.2812 0.3907 0.1519 0.069 Uiso 1 1 calc R . . . .
C27 C -0.0286(3) 0.4941(4) 0.1654(3) 0.0878(13) Uani 1 1 d . . . . .
H27A H -0.0505 0.5380 0.2038 0.132 Uiso 1 1 calc GR . . . .
H27B H -0.0434 0.4097 0.1681 0.132 Uiso 1 1 calc GR . . . .
H27C H -0.0640 0.5240 0.1127 0.132 Uiso 1 1 calc GR . . . .
I1 I 0.75833(2) 0.23539(3) 0.48517(2) 0.08749(14) Uani 1 1 d . . . . .
N1 N 0.52858(18) 0.4471(2) 0.31814(13) 0.0457(5) Uani 1 1 d . . . . .
N2 N 0.45085(17) 0.6286(2) 0.30910(13) 0.0471(5) Uani 1 1 d . . . . .
O1 O 0.46319(18) 0.3693(2) 0.19085(13) 0.0638(6) Uani 1 1 d . . . . .
O2 O 0.59706(17) 0.6208(3) 0.21338(18) 0.0788(8) Uani 1 1 d . . . . .
C28 C 0.2668(5) 0.6324(8) 0.0116(4) 0.068(2) Uani 0.480(7) 1 d D . P A 1
H28A H 0.2203 0.6054 0.0380 0.101 Uiso 0.480(7) 1 calc GR . P A 1
H28B H 0.2437 0.6050 -0.0429 0.101 Uiso 0.480(7) 1 calc GR . P A 1
H28C H 0.2699 0.7192 0.0127 0.101 Uiso 0.480(7) 1 calc GR . P A 1
S1 S 0.3906(2) 0.5718(3) 0.06188(11) 0.0553(7) Uani 0.480(7) 1 d D . P A 1
C28A C 0.4550(7) 0.5511(9) 0.0375(5) 0.093(3) Uani 0.520(7) 1 d D . P A 2
H28D H 0.4757 0.4786 0.0685 0.139 Uiso 0.520(7) 1 calc GR . P A 2
H28E H 0.5122 0.6046 0.0473 0.139 Uiso 0.520(7) 1 calc GR . P A 2
H28F H 0.4296 0.5309 -0.0183 0.139 Uiso 0.520(7) 1 calc GR . P A 2
S1A S 0.3569(2) 0.6245(4) 0.06568(11) 0.0647(9) Uani 0.520(7) 1 d 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
C1 H1 0.9300 . ?
C1 C2 1.336(4) . ?
C1 N1 1.385(3) . ?
C2 C3 1.453(5) . ?
C2 I1 2.093(3) . ?
C3 C4 1.403(4) . ?
C3 C8 1.407(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C8 C9 1.465(4) . ?
C9 N1 1.389(4) . ?
C9 N2 1.279(3) . ?
C10 C11 1.537(4) . ?
C10 C12 1.550(4) . ?
C10 C21 1.529(4) . ?
C10 N2 1.479(3) . ?
C11 N1 1.392(4) . ?
C11 O1 1.206(3) . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 C13 1.521(4) . ?
C12 S1 1.971(4) . ?
C12 S1A 1.730(4) . ?
C13 C14 1.488(5) . ?
C13 O2 1.210(4) . ?
C14 C15 1.384(5) . ?
C14 C19 1.391(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(5) . ?
C17 C18 1.380(6) . ?
C17 C20 1.513(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(6) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.390(4) . ?
C21 C26 1.380(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(5) . ?
C24 C25 1.381(5) . ?
C24 C27 1.513(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(5) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 S1 1.789(7) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C28A S1A 1.791(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
C2 C1 H1 120.5 . . ?
C2 C1 N1 119.1(3) . . ?
N1 C1 H1 120.5 . . ?
C1 C2 C3 121.8(3) . . ?
C1 C2 I1 117.2(2) . . ?
C3 C2 I1 121.0(2) . . ?
C4 C3 C2 124.0(3) . . ?
C4 C3 C8 117.2(3) . . ?
C8 C3 C2 118.8(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C9 119.1(3) . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 C9 120.2(3) . . ?
N1 C9 C8 116.7(2) . . ?
N2 C9 C8 127.6(3) . . ?
N2 C9 N1 115.6(2) . . ?
C11 C10 C12 114.0(2) . . ?
C21 C10 C11 111.3(2) . . ?
C21 C10 C12 109.3(2) . . ?
N2 C10 C11 105.1(2) . . ?
N2 C10 C12 108.0(2) . . ?
N2 C10 C21 108.9(2) . . ?
N1 C11 C10 103.8(2) . . ?
O1 C11 C10 131.6(3) . . ?
O1 C11 N1 124.5(3) . . ?
C10 C12 H12 110.5 . . ?
C10 C12 H12A 103.0 . . ?
C10 C12 S1 111.2(2) . . ?
C10 C12 S1A 119.6(2) . . ?
C13 C12 C10 111.6(2) . . ?
C13 C12 H12 110.5 . . ?
C13 C12 H12A 103.0 . . ?
C13 C12 S1 102.2(2) . . ?
C13 C12 S1A 114.0(2) . . ?
S1 C12 H12 110.5 . . ?
S1A C12 H12A 103.0 . . ?
C14 C13 C12 119.3(3) . . ?
O2 C13 C12 118.9(3) . . ?
O2 C13 C14 121.8(3) . . ?
C15 C14 C13 123.1(3) . . ?
C15 C14 C19 118.7(3) . . ?
C19 C14 C13 118.2(3) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 117.6(3) . . ?
C16 C17 C20 120.6(4) . . ?
C18 C17 C20 121.8(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C10 119.7(2) . . ?
C26 C21 C10 122.0(3) . . ?
C26 C21 C22 118.3(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C27 121.1(4) . . ?
C25 C24 C23 117.3(3) . . ?
C25 C24 C27 121.5(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.1(3) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 120.2(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
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 . . ?
C1 N1 C9 124.4(2) . . ?
C1 N1 C11 126.8(2) . . ?
C9 N1 C11 108.7(2) . . ?
C9 N2 C10 106.6(2) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
C28 S1 C12 99.3(3) . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
S1A C28A H28D 109.5 . . ?
S1A C28A H28E 109.5 . . ?
S1A C28A H28F 109.5 . . ?
C12 S1A C28A 101.1(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
C1 C2 C3 C4 177.7(3) . . . . ?
C1 C2 C3 C8 -1.0(4) . . . . ?
C2 C1 N1 C9 2.4(4) . . . . ?
C2 C1 N1 C11 176.8(3) . . . . ?
C2 C3 C4 C5 -178.2(3) . . . . ?
C2 C3 C8 C7 177.8(3) . . . . ?
C2 C3 C8 C9 -1.0(4) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C3 C8 C9 N1 3.4(4) . . . . ?
C3 C8 C9 N2 -178.0(3) . . . . ?
C4 C3 C8 C7 -0.9(4) . . . . ?
C4 C3 C8 C9 -179.8(3) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C6 C7 C8 C3 0.5(5) . . . . ?
C6 C7 C8 C9 179.3(3) . . . . ?
C7 C8 C9 N1 -175.4(3) . . . . ?
C7 C8 C9 N2 3.1(5) . . . . ?
C8 C3 C4 C5 0.6(4) . . . . ?
C8 C9 N1 C1 -4.2(4) . . . . ?
C8 C9 N1 C11 -179.5(2) . . . . ?
C8 C9 N2 C10 -176.7(3) . . . . ?
C10 C11 N1 C1 -179.5(3) . . . . ?
C10 C11 N1 C9 -4.4(3) . . . . ?
C10 C12 C13 C14 -143.4(3) . . . . ?
C10 C12 C13 O2 35.9(5) . . . . ?
C10 C12 S1A C28A -97.4(4) . . . . ?
C10 C21 C22 C23 177.9(3) . . . . ?
C10 C21 C26 C25 -177.0(3) . . . . ?
C11 C10 C12 C13 -61.2(3) . . . . ?
C11 C10 C12 S1 52.2(3) . . . . ?
C11 C10 C12 S1A 75.5(3) . . . . ?
C11 C10 C21 C22 147.7(2) . . . . ?
C11 C10 C21 C26 -33.5(3) . . . . ?
C11 C10 N2 C9 -4.4(3) . . . . ?
C12 C10 C11 N1 123.4(2) . . . . ?
C12 C10 C11 O1 -60.0(4) . . . . ?
C12 C10 C21 C22 -85.4(3) . . . . ?
C12 C10 C21 C26 93.3(3) . . . . ?
C12 C10 N2 C9 -126.5(2) . . . . ?
C12 C13 C14 C15 -10.4(5) . . . . ?
C12 C13 C14 C19 168.6(3) . . . . ?
C13 C12 S1A C28A 38.3(5) . . . . ?
C13 C14 C15 C16 178.9(4) . . . . ?
C13 C14 C19 C18 -178.0(3) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C15 C14 C19 C18 1.1(6) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C15 C16 C17 C20 -179.3(4) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C17 C18 C19 C14 -1.3(6) . . . . ?
C19 C14 C15 C16 -0.1(6) . . . . ?
C20 C17 C18 C19 -179.7(4) . . . . ?
C21 C10 C11 N1 -112.4(2) . . . . ?
C21 C10 C11 O1 64.2(4) . . . . ?
C21 C10 C12 C13 173.5(3) . . . . ?
C21 C10 C12 S1 -73.1(3) . . . . ?
C21 C10 C12 S1A -49.8(4) . . . . ?
C21 C10 N2 C9 114.9(2) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C21 C26 C25 1.7(5) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C22 C23 C24 C27 -178.5(3) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C21 -1.1(5) . . . . ?
C26 C21 C22 C23 -0.9(4) . . . . ?
C27 C24 C25 C26 179.3(4) . . . . ?
I1 C2 C3 C4 -2.1(4) . . . . ?
I1 C2 C3 C8 179.2(2) . . . . ?
N1 C1 C2 C3 0.4(4) . . . . ?
N1 C1 C2 I1 -179.8(2) . . . . ?
N1 C9 N2 C10 1.9(3) . . . . ?
N2 C9 N1 C1 177.0(3) . . . . ?
N2 C9 N1 C11 1.8(3) . . . . ?
N2 C10 C11 N1 5.3(3) . . . . ?
N2 C10 C11 O1 -178.1(3) . . . . ?
N2 C10 C12 C13 55.1(3) . . . . ?
N2 C10 C12 S1 168.5(2) . . . . ?
N2 C10 C12 S1A -168.1(3) . . . . ?
N2 C10 C21 C22 32.4(3) . . . . ?
N2 C10 C21 C26 -148.9(3) . . . . ?
O1 C11 N1 C1 3.6(5) . . . . ?
O1 C11 N1 C9 178.7(3) . . . . ?
O2 C13 C14 C15 170.3(4) . . . . ?
O2 C13 C14 C19 -10.7(5) . . . . ?
S1 C12 C13 C14 97.6(3) . . . . ?
S1 C12 C13 O2 -83.1(4) . . . . ?
S1A C12 C13 C14 77.3(4) . . . . ?
S1A C12 C13 O2 -103.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
