# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_mo_d8v20748_0m
_database_code_depnum_ccdc_archive 'CCDC 2047670'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2020-12-02 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H38 F2 I N O4 S'
_chemical_formula_weight         697.59

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.6679(9)
_cell_length_b                   8.8212(2)
_cell_length_c                   22.1563(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.0900(10)
_cell_angle_gamma                90
_cell_volume                     6278.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      4.789
_cell_measurement_theta_max      52.737

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.135
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            31023
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.499
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6139
_reflns_number_gt                4750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0323P)²+9.6899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6139
_refine_ls_number_parameters     381
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.044
_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
S1 S 0.63606(2) 0.64179(7) 0.54998(3) 0.04047(16) Uani 1 1 d . . . . .
F1 F 0.48579(5) 0.5110(2) 0.63051(11) 0.0757(6) Uani 1 1 d . . . . .
F2 F 0.49948(5) 0.4106(2) 0.55211(8) 0.0682(5) Uani 1 1 d . . . . .
O1 O 0.60084(6) 0.6973(2) 0.49671(9) 0.0576(5) Uani 1 1 d . . . . .
O2 O 0.67282(6) 0.7312(2) 0.57729(10) 0.0548(5) Uani 1 1 d . . . . .
O3 O 0.46131(7) 0.2395(3) 0.65628(11) 0.0704(6) Uani 1 1 d . . . . .
O4 O 0.48097(6) 0.1428(2) 0.57888(10) 0.0525(5) Uani 1 1 d . . . . .
N1 N 0.61981(6) 0.6083(2) 0.60839(9) 0.0370(5) Uani 1 1 d . . . . .
C1 C 0.57905(7) 0.5367(3) 0.59466(11) 0.0371(5) Uani 1 1 d . . . . .
H1A H 0.5764 0.4440 0.5698 0.045 Uiso 1 1 calc R U . . .
H1B H 0.5565 0.6048 0.5707 0.045 Uiso 1 1 calc R U . . .
C2 C 0.57891(7) 0.5028(3) 0.66300(11) 0.0320(5) Uani 1 1 d . . . . .
C3 C 0.62688(7) 0.4538(3) 0.70021(11) 0.0312(5) Uani 1 1 d . . . . .
C4 C 0.64895(7) 0.5764(3) 0.67493(11) 0.0360(5) Uani 1 1 d . . . . .
H4A H 0.6541 0.6668 0.7017 0.043 Uiso 1 1 calc R U . . .
H4B H 0.6752 0.5390 0.6749 0.043 Uiso 1 1 calc R U . . .
C5 C 0.64438(7) 0.4510(3) 0.77594(11) 0.0342(5) Uani 1 1 d . . . . .
H5 H 0.6350 0.5441 0.7905 0.041 Uiso 1 1 calc R U . . .
C6 C 0.62893(8) 0.3175(3) 0.80456(11) 0.0403(6) Uani 1 1 d . . . . .
H6A H 0.5988 0.3202 0.7886 0.048 Uiso 1 1 calc R U . . .
H6B H 0.6370 0.2236 0.7899 0.048 Uiso 1 1 calc R U . . .
C7 C 0.64629(9) 0.3205(4) 0.87839(12) 0.0523(7) Uani 1 1 d . . . . .
H7A H 0.6367 0.2316 0.8944 0.063 Uiso 1 1 calc R U . . .
H7B H 0.6359 0.4094 0.8931 0.063 Uiso 1 1 calc R U . . .
C8 C 0.69355(9) 0.3233(4) 0.90659(13) 0.0588(8) Uani 1 1 d . . . . .
H8A H 0.7035 0.3325 0.9536 0.071 Uiso 1 1 calc R U . . .
H8B H 0.7042 0.2292 0.8963 0.071 Uiso 1 1 calc R U . . .
C9 C 0.70927(9) 0.4555(4) 0.87879(13) 0.0589(8) Uani 1 1 d . . . . .
H9A H 0.7394 0.4523 0.8951 0.071 Uiso 1 1 calc R U . . .
H9B H 0.7012 0.5496 0.8933 0.071 Uiso 1 1 calc R U . . .
C10 C 0.69203(8) 0.4521(3) 0.80443(12) 0.0448(6) Uani 1 1 d . . . . .
H10A H 0.7023 0.3625 0.7899 0.054 Uiso 1 1 calc R U . . .
H10B H 0.7020 0.5403 0.7884 0.054 Uiso 1 1 calc R U . . .
C11 C 0.63453(7) 0.3064(3) 0.67552(11) 0.0339(5) Uani 1 1 d . . . . .
C12 C 0.64314(7) 0.1897(3) 0.65723(12) 0.0385(5) Uani 1 1 d . . . . .
C13 C 0.65657(8) 0.0466(3) 0.63786(14) 0.0474(6) Uani 1 1 d . . . . .
H13A H 0.6532 0.0530 0.5925 0.057 Uiso 1 1 calc R U . . .
H13B H 0.6388 -0.0345 0.6419 0.057 Uiso 1 1 calc R U . . .
C14 C 0.70126(9) 0.0084(4) 0.67846(17) 0.0656(9) Uani 1 1 d D . . . .
H14A H 0.7186 0.0926 0.6758 0.079 Uiso 1 1 calc R U . A 1
H14B H 0.7092 -0.0790 0.6592 0.079 Uiso 1 1 calc R U . A 1
C15 C 0.54881(7) 0.3712(3) 0.65885(11) 0.0351(5) Uani 1 1 d . . . . .
H15A H 0.5595 0.2815 0.6452 0.042 Uiso 1 1 calc R U . . .
H15B H 0.5498 0.3519 0.7025 0.042 Uiso 1 1 calc R U . . .
C16 C 0.50363(8) 0.3886(3) 0.61458(13) 0.0437(6) Uani 1 1 d . . . . .
C17 C 0.47853(8) 0.2488(3) 0.61880(13) 0.0454(6) Uani 1 1 d . . . . .
C18 C 0.45755(12) 0.0049(4) 0.5765(2) 0.0747(10) Uani 1 1 d . . . . .
H18A H 0.4290 0.0295 0.5700 0.090 Uiso 1 1 calc R U . . .
H18B H 0.4698 -0.0503 0.6172 0.090 Uiso 1 1 calc R U . . .
C19 C 0.45864(19) -0.0881(6) 0.5223(3) 0.140(2) Uani 1 1 d . . . . .
H19A H 0.4870 -0.1102 0.5287 0.210 Uiso 1 1 calc R U . . .
H19B H 0.4457 -0.0339 0.4821 0.210 Uiso 1 1 calc R U . . .
H19C H 0.4439 -0.1812 0.5206 0.210 Uiso 1 1 calc R U . . .
C20 C 0.56962(7) 0.6449(3) 0.69519(11) 0.0353(5) Uani 1 1 d . . . . .
C21 C 0.55877(8) 0.6344(3) 0.74970(12) 0.0424(6) Uani 1 1 d . . . . .
H21 H 0.5555 0.5392 0.7652 0.051 Uiso 1 1 calc R U . . .
C22 C 0.55276(9) 0.7618(3) 0.78088(14) 0.0539(7) Uani 1 1 d . . . . .
H22 H 0.5455 0.7514 0.8170 0.065 Uiso 1 1 calc R U . . .
C23 C 0.55733(10) 0.9046(4) 0.75929(17) 0.0643(9) Uani 1 1 d . . . . .
H23 H 0.5536 0.9906 0.7808 0.077 Uiso 1 1 calc R U . . .
C24 C 0.56743(11) 0.9172(3) 0.70555(18) 0.0669(9) Uani 1 1 d . . . . .
H24 H 0.5706 1.0129 0.6904 0.080 Uiso 1 1 calc R U . . .
C25 C 0.57297(9) 0.7896(3) 0.67327(15) 0.0506(7) Uani 1 1 d . . . . .
H25 H 0.5791 0.8012 0.6361 0.061 Uiso 1 1 calc R U . . .
C26 C 0.65085(7) 0.4690(3) 0.52549(11) 0.0368(5) Uani 1 1 d . . . . .
C27 C 0.62264(8) 0.3853(3) 0.47586(13) 0.0487(6) Uani 1 1 d . . . . .
H27 H 0.5953 0.4187 0.4556 0.058 Uiso 1 1 calc R U . . .
C28 C 0.63530(10) 0.2513(3) 0.45652(14) 0.0576(8) Uani 1 1 d . . . . .
H28 H 0.6162 0.1955 0.4229 0.069 Uiso 1 1 calc R U . . .
C29 C 0.67564(10) 0.1984(3) 0.48598(15) 0.0549(7) Uani 1 1 d . . . . .
C30 C 0.70329(9) 0.2839(3) 0.53544(14) 0.0570(7) Uani 1 1 d . . . . .
H30 H 0.7306 0.2502 0.5560 0.068 Uiso 1 1 calc R U . . .
C31 C 0.69136(9) 0.4187(3) 0.55522(13) 0.0494(7) Uani 1 1 d . . . . .
H31 H 0.7106 0.4752 0.5884 0.059 Uiso 1 1 calc R U . . .
C32 C 0.68872(14) 0.0511(4) 0.4646(2) 0.0859(12) Uani 1 1 d . . . . .
H32A H 0.7184 0.0497 0.4774 0.129 Uiso 1 1 calc R U . . .
H32B H 0.6758 0.0422 0.4181 0.129 Uiso 1 1 calc R U . . .
H32C H 0.6803 -0.0322 0.4847 0.129 Uiso 1 1 calc R U . . .
I1 I 0.71446(4) -0.03734(15) 0.77489(7) 0.0873(4) Uani 0.7 1 d D U P B 1
I1' I 0.70307(8) -0.0536(3) 0.78264(13) 0.0738(6) Uani 0.3 1 d D U P B 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
S1 O2 1.426(2) . ?
S1 O1 1.4283(19) . ?
S1 N1 1.6213(19) . ?
S1 C26 1.758(2) . ?
F1 C16 1.355(3) . ?
F2 C16 1.351(3) . ?
O3 C17 1.194(3) . ?
O4 C17 1.312(3) . ?
O4 C18 1.452(3) . ?
N1 C4 1.467(3) . ?
N1 C1 1.472(3) . ?
C1 C2 1.545(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C20 1.535(3) . ?
C2 C15 1.540(3) . ?
C2 C3 1.613(3) . ?
C3 C11 1.472(3) . ?
C3 C4 1.546(3) . ?
C3 C5 1.555(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.527(3) . ?
C5 C10 1.531(3) . ?
C5 H5 0.9800 . ?
C6 C7 1.516(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.518(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.512(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.527(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.185(3) . ?
C12 C13 1.464(3) . ?
C13 C14 1.508(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 I1 2.050(4) . ?
C14 I1' 2.350(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.511(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.532(4) . ?
C18 C19 1.467(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.385(4) . ?
C20 C21 1.397(3) . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.379(4) . ?
C26 C31 1.381(4) . ?
C27 C28 1.384(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(4) . ?
C29 C32 1.510(4) . ?
C30 C31 1.383(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O2 S1 O1 120.74(13) . . ?
O2 S1 N1 106.58(11) . . ?
O1 S1 N1 106.03(11) . . ?
O2 S1 C26 107.04(11) . . ?
O1 S1 C26 107.46(12) . . ?
N1 S1 C26 108.53(11) . . ?
C17 O4 C18 116.4(2) . . ?
C4 N1 C1 111.71(17) . . ?
C4 N1 S1 121.49(15) . . ?
C1 N1 S1 120.55(16) . . ?
N1 C1 C2 103.71(18) . . ?
N1 C1 H1A 111.0 . . ?
C2 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C20 C2 C15 112.79(18) . . ?
C20 C2 C1 112.09(19) . . ?
C15 C2 C1 109.80(19) . . ?
C20 C2 C3 109.73(18) . . ?
C15 C2 C3 111.93(18) . . ?
C1 C2 C3 99.79(17) . . ?
C11 C3 C4 107.48(18) . . ?
C11 C3 C5 109.60(18) . . ?
C4 C3 C5 110.87(18) . . ?
C11 C3 C2 110.00(18) . . ?
C4 C3 C2 100.52(17) . . ?
C5 C3 C2 117.67(18) . . ?
N1 C4 C3 104.53(18) . . ?
N1 C4 H4A 110.8 . . ?
C3 C4 H4A 110.8 . . ?
N1 C4 H4B 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C6 C5 C10 109.0(2) . . ?
C6 C5 C3 113.87(19) . . ?
C10 C5 C3 111.56(18) . . ?
C6 C5 H5 107.4 . . ?
C10 C5 H5 107.4 . . ?
C3 C5 H5 107.4 . . ?
C7 C6 C5 112.1(2) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 111.9(2) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 110.1(2) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C10 111.7(2) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C5 111.6(2) . . ?
C9 C10 H10A 109.3 . . ?
C5 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C5 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C3 176.1(3) . . ?
C11 C12 C13 176.2(3) . . ?
C12 C13 C14 112.7(2) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 I1 116.2(2) . . ?
C13 C14 I1' 106.2(2) . . ?
C13 C14 H14A 108.2 . . ?
I1 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
I1 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C2 118.4(2) . . ?
C16 C15 H15A 107.7 . . ?
C2 C15 H15A 107.7 . . ?
C16 C15 H15B 107.7 . . ?
C2 C15 H15B 107.7 . . ?
H15A C15 H15B 107.1 . . ?
F2 C16 F1 105.6(2) . . ?
F2 C16 C15 111.4(2) . . ?
F1 C16 C15 112.0(2) . . ?
F2 C16 C17 109.5(2) . . ?
F1 C16 C17 107.5(2) . . ?
C15 C16 C17 110.7(2) . . ?
O3 C17 O4 126.6(3) . . ?
O3 C17 C16 122.8(3) . . ?
O4 C17 C16 110.5(2) . . ?
O4 C18 C19 108.2(3) . . ?
O4 C18 H18A 110.1 . . ?
C19 C18 H18A 110.1 . . ?
O4 C18 H18B 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 116.7(2) . . ?
C25 C20 C2 122.0(2) . . ?
C21 C20 C2 121.3(2) . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 121.4(3) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C31 119.8(2) . . ?
C27 C26 S1 120.6(2) . . ?
C31 C26 S1 119.6(2) . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C28 117.9(3) . . ?
C30 C29 C32 121.3(3) . . ?
C28 C29 C32 120.8(3) . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C26 C31 C30 119.8(3) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O2 S1 N1 C4 -38.8(2) . . . . ?
O1 S1 N1 C4 -168.62(19) . . . . ?
C26 S1 N1 C4 76.2(2) . . . . ?
O2 S1 N1 C1 171.31(18) . . . . ?
O1 S1 N1 C1 41.5(2) . . . . ?
C26 S1 N1 C1 -73.7(2) . . . . ?
C4 N1 C1 C2 18.8(2) . . . . ?
S1 N1 C1 C2 171.35(16) . . . . ?
N1 C1 C2 C20 78.3(2) . . . . ?
N1 C1 C2 C15 -155.55(18) . . . . ?
N1 C1 C2 C3 -37.8(2) . . . . ?
C20 C2 C3 C11 172.29(18) . . . . ?
C15 C2 C3 C11 46.3(2) . . . . ?
C1 C2 C3 C11 -69.8(2) . . . . ?
C20 C2 C3 C4 -74.6(2) . . . . ?
C15 C2 C3 C4 159.38(18) . . . . ?
C1 C2 C3 C4 43.3(2) . . . . ?
C20 C2 C3 C5 45.8(3) . . . . ?
C15 C2 C3 C5 -80.2(2) . . . . ?
C1 C2 C3 C5 163.71(19) . . . . ?
C1 N1 C4 C3 10.0(2) . . . . ?
S1 N1 C4 C3 -142.32(17) . . . . ?
C11 C3 C4 N1 82.1(2) . . . . ?
C5 C3 C4 N1 -158.13(18) . . . . ?
C2 C3 C4 N1 -32.9(2) . . . . ?
C11 C3 C5 C6 -52.7(3) . . . . ?
C4 C3 C5 C6 -171.19(19) . . . . ?
C2 C3 C5 C6 73.9(3) . . . . ?
C11 C3 C5 C10 71.2(2) . . . . ?
C4 C3 C5 C10 -47.2(3) . . . . ?
C2 C3 C5 C10 -162.1(2) . . . . ?
C10 C5 C6 C7 55.4(3) . . . . ?
C3 C5 C6 C7 -179.3(2) . . . . ?
C5 C6 C7 C8 -56.5(3) . . . . ?
C6 C7 C8 C9 55.2(3) . . . . ?
C7 C8 C9 C10 -55.4(3) . . . . ?
C8 C9 C10 C5 56.9(3) . . . . ?
C6 C5 C10 C9 -55.5(3) . . . . ?
C3 C5 C10 C9 177.9(2) . . . . ?
C12 C13 C14 I1 66.1(3) . . . . ?
C12 C13 C14 I1' 70.1(3) . . . . ?
C20 C2 C15 C16 67.3(3) . . . . ?
C1 C2 C15 C16 -58.5(3) . . . . ?
C3 C2 C15 C16 -168.4(2) . . . . ?
C2 C15 C16 F2 59.8(3) . . . . ?
C2 C15 C16 F1 -58.2(3) . . . . ?
C2 C15 C16 C17 -178.1(2) . . . . ?
C18 O4 C17 O3 5.3(4) . . . . ?
C18 O4 C17 C16 -178.3(2) . . . . ?
F2 C16 C17 O3 -145.5(3) . . . . ?
F1 C16 C17 O3 -31.3(3) . . . . ?
C15 C16 C17 O3 91.3(3) . . . . ?
F2 C16 C17 O4 37.9(3) . . . . ?
F1 C16 C17 O4 152.2(2) . . . . ?
C15 C16 C17 O4 -85.3(3) . . . . ?
C17 O4 C18 C19 170.9(4) . . . . ?
C15 C2 C20 C25 -141.5(2) . . . . ?
C1 C2 C20 C25 -17.0(3) . . . . ?
C3 C2 C20 C25 93.0(3) . . . . ?
C15 C2 C20 C21 40.8(3) . . . . ?
C1 C2 C20 C21 165.3(2) . . . . ?
C3 C2 C20 C21 -84.7(3) . . . . ?
C25 C20 C21 C22 -1.6(4) . . . . ?
C2 C20 C21 C22 176.2(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C21 C20 C25 C24 2.5(4) . . . . ?
C2 C20 C25 C24 -175.3(3) . . . . ?
C23 C24 C25 C20 -1.8(5) . . . . ?
O2 S1 C26 C27 -153.7(2) . . . . ?
O1 S1 C26 C27 -22.7(2) . . . . ?
N1 S1 C26 C27 91.6(2) . . . . ?
O2 S1 C26 C31 24.7(2) . . . . ?
O1 S1 C26 C31 155.7(2) . . . . ?
N1 S1 C26 C31 -90.0(2) . . . . ?
C31 C26 C27 C28 0.2(4) . . . . ?
S1 C26 C27 C28 178.6(2) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C27 C28 C29 C32 179.4(3) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C32 C29 C30 C31 -179.9(3) . . . . ?
C27 C26 C31 C30 -0.6(4) . . . . ?
S1 C26 C31 C30 -179.0(2) . . . . ?
C29 C30 C31 C26 0.6(4) . . . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-4



