# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_ga_210406a_a
_database_code_depnum_ccdc_archive 'CCDC 2078431'
loop_
_audit_author_name
_audit_author_address
'Yinjie Lu'
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2021-04-19 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H26 I N O4 S'
_chemical_formula_weight         587.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5319(7)
_cell_length_b                   15.1834(11)
_cell_length_c                   18.2181(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2636.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      58.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.205
_shelx_estimated_absorpt_T_min   0.300
_shelx_estimated_absorpt_T_max   0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33327
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.222
_diffrn_reflns_theta_max         57.467
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5459
_reflns_number_gt                5355
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+0.6701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2266 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.066(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5459
_refine_ls_number_parameters     318
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.53301(3) 0.48866(2) 0.66266(2) 0.03169(9) Uani 1 1 d . . . . .
S1 S 0.23911(9) 0.56404(6) 0.51205(6) 0.0269(2) Uani 1 1 d . . . . .
O1 O 0.7059(3) 0.71598(18) 0.63630(15) 0.0239(6) Uani 1 1 d . . . . .
O2 O 0.4785(3) 0.74181(18) 0.60967(17) 0.0294(6) Uani 1 1 d . . . . .
O3 O 0.1892(3) 0.47586(19) 0.52071(19) 0.0346(7) Uani 1 1 d . . . . .
O4 O 0.1863(3) 0.6156(2) 0.4527(2) 0.0457(9) Uani 1 1 d . . . . .
N1 N 0.4101(3) 0.5589(2) 0.50653(18) 0.0219(6) Uani 1 1 d . . . . .
C1 C 0.8542(4) 0.5879(3) 0.4910(3) 0.0381(10) Uani 1 1 d D . . . .
H1A H 0.875(8) 0.528(2) 0.506(4) 0.08(2) Uiso 1 1 d D . . . .
H1B H 0.923(4) 0.618(3) 0.460(2) 0.022(11) Uiso 1 1 d D . . . .
C2 C 0.7355(4) 0.6233(3) 0.5103(2) 0.0259(8) Uani 1 1 d . . . . .
C3 C 0.6140(4) 0.6563(2) 0.5271(2) 0.0219(7) Uani 1 1 d . . . . .
C4 C 0.4864(4) 0.6377(2) 0.4796(2) 0.0233(8) Uani 1 1 d . . . . .
H4A H 0.422872 0.689281 0.480374 0.028 Uiso 1 1 calc R U . . .
H4B H 0.516516 0.627893 0.428221 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5903(4) 0.7090(2) 0.5943(2) 0.0234(8) Uani 1 1 d . . . . .
C6 C 0.6887(4) 0.7637(3) 0.7046(2) 0.0255(8) Uani 1 1 d . . . . .
H6 H 0.627934 0.816363 0.695965 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8328(4) 0.7939(3) 0.7289(2) 0.0256(8) Uani 1 1 d . . . . .
C8 C 0.9550(4) 0.7609(3) 0.6991(3) 0.0374(10) Uani 1 1 d . . . . .
H8 H 0.950748 0.718305 0.660986 0.045 Uiso 1 1 calc R U . . .
C9 C 1.0843(5) 0.7899(4) 0.7246(3) 0.0472(13) Uani 1 1 d . . . . .
H9 H 1.167987 0.766505 0.704040 0.057 Uiso 1 1 calc R U . . .
C10 C 1.0927(5) 0.8520(4) 0.7795(3) 0.0443(12) Uani 1 1 d . . . . .
H10 H 1.181466 0.871627 0.796633 0.053 Uiso 1 1 calc R U . . .
C11 C 0.9712(6) 0.8854(3) 0.8093(3) 0.0429(11) Uani 1 1 d . . . . .
H11 H 0.976055 0.928323 0.847207 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8422(5) 0.8567(3) 0.7842(3) 0.0361(10) Uani 1 1 d . . . . .
H12 H 0.758851 0.880208 0.805087 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6189(4) 0.7041(3) 0.7605(2) 0.0295(9) Uani 1 1 d . . . . .
C14 C 0.4825(5) 0.7220(3) 0.7841(3) 0.0446(12) Uani 1 1 d . . . . .
H14 H 0.433060 0.771673 0.765877 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4200(6) 0.6653(4) 0.8351(4) 0.0586(16) Uani 1 1 d . . . . .
H15 H 0.327886 0.677286 0.852357 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4902(7) 0.5930(4) 0.8602(3) 0.0578(17) Uani 1 1 d . . . . .
H16 H 0.445447 0.554363 0.893886 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6245(6) 0.5752(4) 0.8375(3) 0.0510(13) Uani 1 1 d . . . . .
H17 H 0.673512 0.525663 0.856471 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6883(5) 0.6304(3) 0.7865(3) 0.0370(10) Uani 1 1 d . . . . .
H18 H 0.780134 0.617386 0.769438 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4781(4) 0.4749(2) 0.4976(2) 0.0213(7) Uani 1 1 d . . . . .
C20 C 0.5444(4) 0.4352(2) 0.5571(2) 0.0238(7) Uani 1 1 d . . . . .
C21 C 0.6230(5) 0.3589(3) 0.5480(3) 0.0311(9) Uani 1 1 d . . . . .
H21 H 0.669062 0.333473 0.589096 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6351(5) 0.3194(3) 0.4797(3) 0.0345(10) Uani 1 1 d . . . . .
C23 C 0.5610(5) 0.3567(3) 0.4217(2) 0.0327(9) Uani 1 1 d . . . . .
H23 H 0.562195 0.327923 0.375418 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4854(4) 0.4342(3) 0.4288(2) 0.0259(8) Uani 1 1 d . . . . .
C25 C 0.7243(7) 0.2387(4) 0.4696(4) 0.0581(16) Uani 1 1 d . . . . .
H25A H 0.664070 0.187931 0.459276 0.087 Uiso 1 1 calc R U . . .
H25B H 0.778318 0.227748 0.514430 0.087 Uiso 1 1 calc R U . . .
H25C H 0.788828 0.247945 0.428391 0.087 Uiso 1 1 calc R U . . .
C26 C 0.4158(5) 0.4736(3) 0.3603(2) 0.0363(9) Uani 1 1 d . . . . .
H26A H 0.319165 0.490603 0.372012 0.054 Uiso 1 1 calc R U . . .
H26B H 0.415209 0.429649 0.320919 0.054 Uiso 1 1 calc R U . . .
H26C H 0.468477 0.525564 0.344363 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2053(5) 0.6227(4) 0.5929(3) 0.0499(14) Uani 1 1 d . . . . .
H27A H 0.105114 0.636709 0.595666 0.075 Uiso 1 1 calc R U . . .
H27B H 0.259925 0.677362 0.592898 0.075 Uiso 1 1 calc R U . . .
H27C H 0.232023 0.586764 0.635350 0.075 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 C20 2.089(4) . ?
S1 O4 1.428(4) . ?
S1 O3 1.430(3) . ?
S1 N1 1.635(3) . ?
S1 C27 1.751(5) . ?
O1 C5 1.345(5) . ?
O1 C6 1.450(5) . ?
O2 C5 1.209(5) . ?
N1 C19 1.440(4) . ?
N1 C4 1.483(5) . ?
C1 C2 1.301(6) . ?
C1 H1A 0.97(3) . ?
C1 H1B 0.98(2) . ?
C2 C3 1.299(6) . ?
C3 C5 1.480(6) . ?
C3 C4 1.519(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.514(5) . ?
C6 C13 1.516(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.380(6) . ?
C7 C12 1.390(6) . ?
C8 C9 1.389(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.383(7) . ?
C13 C14 1.396(6) . ?
C14 C15 1.399(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.393(5) . ?
C19 C24 1.399(5) . ?
C20 C21 1.390(5) . ?
C21 C22 1.385(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(7) . ?
C22 C25 1.502(6) . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C26 1.534(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O4 S1 O3 118.7(2) . . ?
O4 S1 N1 109.35(19) . . ?
O3 S1 N1 107.10(16) . . ?
O4 S1 C27 107.1(3) . . ?
O3 S1 C27 108.8(3) . . ?
N1 S1 C27 105.0(2) . . ?
C5 O1 C6 115.8(3) . . ?
C19 N1 C4 117.2(3) . . ?
C19 N1 S1 119.8(2) . . ?
C4 N1 S1 118.0(2) . . ?
C2 C1 H1A 119(5) . . ?
C2 C1 H1B 123(3) . . ?
H1A C1 H1B 117(5) . . ?
C3 C2 C1 177.1(4) . . ?
C2 C3 C5 122.6(4) . . ?
C2 C3 C4 120.6(4) . . ?
C5 C3 C4 116.7(3) . . ?
N1 C4 C3 110.7(3) . . ?
N1 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O2 C5 O1 123.9(4) . . ?
O2 C5 C3 123.3(4) . . ?
O1 C5 C3 112.8(3) . . ?
O1 C6 C7 107.5(3) . . ?
O1 C6 C13 109.1(3) . . ?
C7 C6 C13 112.5(3) . . ?
O1 C6 H6 109.2 . . ?
C7 C6 H6 109.2 . . ?
C13 C6 H6 109.2 . . ?
C8 C7 C12 118.7(4) . . ?
C8 C7 C6 122.7(4) . . ?
C12 C7 C6 118.6(4) . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18 C13 C14 119.8(4) . . ?
C18 C13 C6 120.2(4) . . ?
C14 C13 C6 120.0(4) . . ?
C13 C14 C15 118.8(5) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.0(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 119.3(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 120.5(5) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 119.0(3) . . ?
C20 C19 N1 119.9(3) . . ?
C24 C19 N1 121.0(3) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 I1 117.5(3) . . ?
C19 C20 I1 121.7(3) . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 117.6(4) . . ?
C21 C22 C25 120.7(5) . . ?
C23 C22 C25 121.7(5) . . ?
C24 C23 C22 122.6(4) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C19 119.0(4) . . ?
C23 C24 C26 118.7(4) . . ?
C19 C24 C26 122.3(4) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O4 S1 N1 C19 -118.8(3) . . . . ?
O3 S1 N1 C19 11.0(4) . . . . ?
C27 S1 N1 C19 126.6(3) . . . . ?
O4 S1 N1 C4 35.7(4) . . . . ?
O3 S1 N1 C4 165.5(3) . . . . ?
C27 S1 N1 C4 -78.9(4) . . . . ?
C19 N1 C4 C3 -69.4(4) . . . . ?
S1 N1 C4 C3 135.4(3) . . . . ?
C2 C3 C4 N1 91.7(4) . . . . ?
C5 C3 C4 N1 -85.0(4) . . . . ?
C6 O1 C5 O2 2.2(5) . . . . ?
C6 O1 C5 C3 -177.6(3) . . . . ?
C2 C3 C5 O2 178.2(4) . . . . ?
C4 C3 C5 O2 -5.2(5) . . . . ?
C2 C3 C5 O1 -2.0(5) . . . . ?
C4 C3 C5 O1 174.6(3) . . . . ?
C5 O1 C6 C7 -159.1(3) . . . . ?
C5 O1 C6 C13 78.6(4) . . . . ?
O1 C6 C7 C8 -14.4(5) . . . . ?
C13 C6 C7 C8 105.8(5) . . . . ?
O1 C6 C7 C12 166.5(4) . . . . ?
C13 C6 C7 C12 -73.4(5) . . . . ?
C12 C7 C8 C9 0.5(7) . . . . ?
C6 C7 C8 C9 -178.7(5) . . . . ?
C7 C8 C9 C10 -0.4(9) . . . . ?
C8 C9 C10 C11 0.2(9) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C10 C11 C12 C7 0.1(8) . . . . ?
C8 C7 C12 C11 -0.3(7) . . . . ?
C6 C7 C12 C11 178.9(5) . . . . ?
O1 C6 C13 C18 66.2(5) . . . . ?
C7 C6 C13 C18 -52.9(5) . . . . ?
O1 C6 C13 C14 -111.7(4) . . . . ?
C7 C6 C13 C14 129.1(4) . . . . ?
C18 C13 C14 C15 1.3(7) . . . . ?
C6 C13 C14 C15 179.3(5) . . . . ?
C13 C14 C15 C16 -1.2(8) . . . . ?
C14 C15 C16 C17 1.5(9) . . . . ?
C15 C16 C17 C18 -1.9(8) . . . . ?
C14 C13 C18 C17 -1.7(7) . . . . ?
C6 C13 C18 C17 -179.7(4) . . . . ?
C16 C17 C18 C13 2.0(8) . . . . ?
C4 N1 C19 C20 101.7(4) . . . . ?
S1 N1 C19 C20 -103.6(4) . . . . ?
C4 N1 C19 C24 -74.7(4) . . . . ?
S1 N1 C19 C24 79.9(4) . . . . ?
C24 C19 C20 C21 3.3(6) . . . . ?
N1 C19 C20 C21 -173.2(3) . . . . ?
C24 C19 C20 I1 -177.8(3) . . . . ?
N1 C19 C20 I1 5.7(5) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
I1 C20 C21 C22 179.8(3) . . . . ?
C20 C21 C22 C23 -2.7(7) . . . . ?
C20 C21 C22 C25 177.8(5) . . . . ?
C21 C22 C23 C24 4.8(7) . . . . ?
C25 C22 C23 C24 -175.7(5) . . . . ?
C22 C23 C24 C19 -2.8(6) . . . . ?
C22 C23 C24 C26 175.7(4) . . . . ?
C20 C19 C24 C23 -1.3(5) . . . . ?
N1 C19 C24 C23 175.2(3) . . . . ?
C20 C19 C24 C26 -179.8(4) . . . . ?
N1 C19 C24 C26 -3.4(5) . . . . ?

_refine_diff_density_max         1.065
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.103

