# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_160530_yq5_c2k
_database_code_depnum_ccdc_archive 'CCDC 1543241'
_audit_update_record             
;
2017-04-10 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;
_audit_creation_date             2016-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H29 I O4 S'
_chemical_formula_sum            'C28 H29 I O4 S'
_chemical_formula_weight         588.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         c28h29i1s1o4
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0087(6)
_cell_length_b                   17.7464(7)
_cell_length_c                   12.6045(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.892(5)
_cell_angle_gamma                90.00
_cell_volume                     2607.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3983
_cell_measurement_theta_min      2.9163
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.36
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18518
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.92
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0394115000
_diffrn_orient_matrix_UB_12      -0.0021916000
_diffrn_orient_matrix_UB_13      -0.0517719000
_diffrn_orient_matrix_UB_21      0.0293678000
_diffrn_orient_matrix_UB_22      -0.0320251000
_diffrn_orient_matrix_UB_23      -0.0131674000
_diffrn_orient_matrix_UB_31      -0.0358744000
_diffrn_orient_matrix_UB_32      -0.0238048000
_diffrn_orient_matrix_UB_33      0.0225099000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3471
_reflns_number_total             4753
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4753
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0738P)²+6.9313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1906
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C18
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C18 \\sim C24 \\sim O4 \\sim C19 \\sim C20 \\sim C21 \\sim C23 \\sim C22 \\sim
C25 \\sim C26: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Others
 Sof(H27C)=Sof(H27D)=Sof(I1A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(I1)=Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C21(H21)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C27(H27C,H27D), C17(H17A,H17B), C20(H20A,H20B), C22(H22A,
 H22B), C23(H23A,H23B), C28(H28A,H28B), C28A(H28C,H28D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C8(H8)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.81776(11) 0.17177(8) 0.54828(11) 0.0521(4) Uani 1 d . . .
O1 O 0.5944(3) 0.02353(17) 0.3985(3) 0.0481(8) Uani 1 d . . .
O2 O 0.7828(4) 0.2197(3) 0.6254(3) 0.0720(12) Uani 1 d . . .
O3 O 0.9125(3) 0.1219(2) 0.5848(4) 0.0732(12) Uani 1 d . . .
O4 O 0.8544(5) 0.3135(3) 0.2556(4) 0.0950(16) Uani 1 d . . .
C1 C 0.5219(4) 0.0847(3) 0.3955(4) 0.0420(11) Uani 1 d . . .
C19 C 0.9243(8) 0.3251(5) 0.3368(6) 0.093(2) Uani 1 d . . D
C2 C 0.5826(4) 0.1440(3) 0.4457(4) 0.0416(10) Uani 1 d . . .
C3 C 0.6993(4) 0.1180(3) 0.4822(4) 0.0456(11) Uani 1 d . . .
C4 C 0.7026(4) 0.0451(3) 0.4518(5) 0.0490(12) Uani 1 d A . .
C5 C 0.4031(4) 0.0714(3) 0.3363(4) 0.0436(11) Uani 1 d . . .
C27 C 0.7912(5) -0.0145(3) 0.4632(6) 0.0626(15) Uani 1 d . . .
H27A H 0.8645 0.0074 0.4992 0.075 Uiso 0.575(16) calc A 1 R
H27B H 0.7740 -0.0532 0.5112 0.075 Uiso 0.575(16) calc A 1 R
H27C H 0.8380 -0.0141 0.5375 0.075 Uiso 0.425(16) calc A 2 R
H27D H 0.7536 -0.0632 0.4504 0.075 Uiso 0.425(16) calc A 2 R
C6 C 0.3618(5) -0.0017(3) 0.3145(5) 0.0562(13) Uani 1 d . . .
H6 H 0.4097 -0.0422 0.3407 0.067 Uiso 1 calc . . R
C7 C 0.2531(6) -0.0152(4) 0.2559(6) 0.0701(17) Uani 1 d . . .
H7 H 0.2275 -0.0645 0.2429 0.084 Uiso 1 calc . . R
C9 C 0.2189(5) 0.1158(4) 0.2374(5) 0.0662(16) Uani 1 d . . .
H9 H 0.1692 0.1555 0.2118 0.079 Uiso 1 calc . . R
C10 C 0.3290(4) 0.1307(3) 0.2962(5) 0.0548(13) Uani 1 d . . .
H10 H 0.3537 0.1803 0.3091 0.066 Uiso 1 calc . . R
C11 C 0.5361(4) 0.2194(3) 0.4653(4) 0.0419(11) Uani 1 d . . .
C12 C 0.4823(4) 0.2300(3) 0.5489(4) 0.0529(13) Uani 1 d . . .
H12 H 0.4758 0.1899 0.5945 0.064 Uiso 1 calc . . R
C13 C 0.4379(5) 0.2994(4) 0.5660(5) 0.0691(17) Uani 1 d . . .
H13 H 0.4023 0.3055 0.6233 0.083 Uiso 1 calc . . R
C14 C 0.4453(5) 0.3590(4) 0.5003(6) 0.0672(16) Uani 1 d . . .
H14 H 0.4147 0.4054 0.5122 0.081 Uiso 1 calc . . R
C15 C 0.4980(5) 0.3499(3) 0.4168(6) 0.0693(17) Uani 1 d . . .
H15 H 0.5033 0.3904 0.3715 0.083 Uiso 1 calc . . R
C16 C 0.5435(5) 0.2812(3) 0.3988(5) 0.0584(14) Uani 1 d . . .
H16 H 0.5795 0.2759 0.3416 0.070 Uiso 1 calc . . R
C8 C 0.1816(5) 0.0427(4) 0.2162(6) 0.0729(18) Uani 1 d . . .
H8 H 0.1077 0.0332 0.1748 0.087 Uiso 1 calc . . R
C17 C 0.8407(5) 0.2259(3) 0.4362(5) 0.0569(14) Uani 1 d . . .
H17A H 0.8544 0.1901 0.3826 0.068 Uiso 1 calc . . R
H17B H 0.7684 0.2504 0.4037 0.068 Uiso 1 calc . . R
C18 C 0.9306(8) 0.2844(6) 0.4476(6) 0.113(3) Uani 1 d . . D
C20 C 1.0247(9) 0.3772(6) 0.3540(7) 0.124(3) Uani 1 d . . .
H20A H 1.0007 0.4294 0.3426 0.149 Uiso 1 calc . . R
H20B H 1.0748 0.3648 0.3065 0.149 Uiso 1 calc . . R
C21 C 1.0838(10) 0.3611(7) 0.4767(8) 0.143(3) Uani 1 d . . .
H21 H 1.1655 0.3711 0.5066 0.171 Uiso 1 calc . . R
C22 C 0.9657(14) 0.4101(8) 0.5368(12) 0.162(5) Uani 1 d . . .
H22A H 0.9927 0.4163 0.6153 0.194 Uiso 1 calc . . R
H22B H 0.9471 0.4594 0.5041 0.194 Uiso 1 calc . . R
C23 C 0.8799(15) 0.3685(7) 0.5152(12) 0.153(5) Uani 1 d . . .
H23A H 0.8158 0.3932 0.4659 0.183 Uiso 1 calc . . R
H23B H 0.8572 0.3537 0.5810 0.183 Uiso 1 calc . . R
C24 C 1.0327(10) 0.3065(7) 0.5123(8) 0.139(3) Uani 1 d . . .
C25 C 1.0684(10) 0.2823(6) 0.6312(7) 0.134(4) Uani 1 d . . .
H25A H 1.0081 0.2938 0.6667 0.202 Uiso 1 calc . . GR
H25B H 1.1368 0.3087 0.6671 0.202 Uiso 1 calc . . GR
H25C H 1.0828 0.2290 0.6350 0.202 Uiso 1 calc . . GR
C26 C 1.1046(16) 0.2386(9) 0.4420(9) 0.235(10) Uani 1 d . . .
H26A H 1.0585 0.1939 0.4257 0.352 Uiso 1 calc . . GR
H26B H 1.1780 0.2258 0.4881 0.352 Uiso 1 calc . . GR
H26C H 1.1148 0.2603 0.3753 0.352 Uiso 1 calc . . GR
I1 I 0.8083(4) 0.0204(3) 0.2256(4) 0.0955(8) Uani 0.575(16) d A 1 .
C28 C 0.8036(8) -0.0503(5) 0.3640(8) 0.050(3) Uani 0.575(16) d A 1 .
H28A H 0.7406 -0.0855 0.3412 0.060 Uiso 0.575(16) calc A 1 R
H28B H 0.8737 -0.0796 0.3815 0.060 Uiso 0.575(16) calc A 1 R
I1A I 0.8494(11) 0.0322(3) 0.2527(7) 0.0962(18) Uani 0.425(16) d A 2 .
C28A C 0.8662(16) -0.0052(13) 0.3870(16) 0.087(7) Uani 0.425(16) d A 2 .
H28C H 0.8947 -0.0557 0.3809 0.105 Uiso 0.425(16) calc A 2 R
H28D H 0.9312 0.0226 0.4298 0.105 Uiso 0.425(16) calc A 2 R


_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 1.429(4) . ?
S1 O3 1.428(4) . ?
S1 C3 1.748(5) . ?
S1 C17 1.783(6) . ?
O1 C1 1.386(6) . ?
O1 C4 1.366(6) . ?
O4 C19 1.176(8) . ?
C1 C2 1.349(7) . ?
C1 C5 1.462(7) . ?
C19 C18 1.557(9) . ?
C19 C20 1.494(10) . ?
C2 C3 1.442(7) . ?
C2 C11 1.494(7) . ?
C3 C4 1.353(7) . ?
C4 C27 1.482(7) . ?
C5 C6 1.394(7) . ?
C5 C10 1.393(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C27 C28 1.441(12) . ?
C27 C28A 1.475(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.358(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.355(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(8) . ?
C9 C8 1.377(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(7) . ?
C11 C16 1.397(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(8) . ?
C16 H16 0.9300 . ?
C8 H8 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.480(8) . ?
C18 C23 1.889(16) . ?
C18 C24 1.358(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.565(13) . ?
C21 H21 0.9800 . ?
C21 C22 1.96(2) . ?
C21 C24 1.284(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.244(17) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.519(12) . ?
C24 C26 1.832(17) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
I1 C28 2.160(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
I1A C28A 1.78(2) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?

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 C3 108.1(3) . . ?
O2 S1 C17 110.2(3) . . ?
O3 S1 O2 119.4(3) . . ?
O3 S1 C3 108.0(3) . . ?
O3 S1 C17 109.1(3) . . ?
C3 S1 C17 100.3(2) . . ?
C4 O1 C1 108.1(4) . . ?
O1 C1 C5 114.7(4) . . ?
C2 C1 O1 109.5(4) . . ?
C2 C1 C5 135.7(4) . . ?
O4 C19 C18 124.8(7) . . ?
O4 C19 C20 128.1(7) . . ?
C20 C19 C18 107.1(6) . . ?
C1 C2 C3 105.9(4) . . ?
C1 C2 C11 126.6(4) . . ?
C3 C2 C11 127.4(4) . . ?
C2 C3 S1 126.5(4) . . ?
C4 C3 S1 125.5(4) . . ?
C4 C3 C2 107.9(4) . . ?
O1 C4 C27 115.0(5) . . ?
C3 C4 O1 108.6(4) . . ?
C3 C4 C27 136.4(5) . . ?
C6 C5 C1 120.5(5) . . ?
C10 C5 C1 121.7(5) . . ?
C10 C5 C6 117.8(5) . . ?
C4 C27 H27A 108.1 . . ?
C4 C27 H27B 108.1 . . ?
C4 C27 H27C 108.9 . . ?
C4 C27 H27D 108.9 . . ?
H27A C27 H27B 107.3 . . ?
H27A C27 H27C 45.1 . . ?
H27A C27 H27D 140.2 . . ?
H27B C27 H27C 64.1 . . ?
H27B C27 H27D 46.5 . . ?
H27C C27 H27D 107.7 . . ?
C28 C27 C4 116.8(6) . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
C28 C27 H27C 133.2 . . ?
C28 C27 H27D 66.7 . . ?
C28 C27 C28A 43.8(9) . . ?
C28A C27 C4 113.2(8) . . ?
C28A C27 H27A 68.4 . . ?
C28A C27 H27B 137.7 . . ?
C28A C27 H27C 108.9 . . ?
C28A C27 H27D 108.9 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(6) . . ?
C5 C10 H10 120.1 . . ?
C9 C10 C5 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C2 120.9(5) . . ?
C12 C11 C16 117.5(5) . . ?
C16 C11 C2 121.6(4) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.7(6) . . ?
C15 C16 H16 119.6 . . ?
C7 C8 C9 119.6(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
S1 C17 H17A 106.5 . . ?
S1 C17 H17B 106.5 . . ?
H17A C17 H17B 106.5 . . ?
C18 C17 S1 123.3(5) . . ?
C18 C17 H17A 106.5 . . ?
C18 C17 H17B 106.5 . . ?
C19 C18 C23 95.0(8) . . ?
C17 C18 C19 111.2(6) . . ?
C17 C18 C23 106.9(8) . . ?
C24 C18 C19 104.3(6) . . ?
C24 C18 C17 142.5(8) . . ?
C24 C18 C23 81.0(9) . . ?
C19 C20 H20A 111.6 . . ?
C19 C20 H20B 111.6 . . ?
C19 C20 C21 100.9(6) . . ?
H20A C20 H20B 109.4 . . ?
C21 C20 H20A 111.6 . . ?
C21 C20 H20B 111.6 . . ?
C20 C21 H21 121.4 . . ?
C20 C21 C22 95.9(9) . . ?
C22 C21 H21 121.4 . . ?
C24 C21 C20 110.0(8) . . ?
C24 C21 H21 121.4 . . ?
C24 C21 C22 75.5(10) . . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 C21 106.8(12) . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
C18 C23 H23A 111.1 . . ?
C18 C23 H23B 111.1 . . ?
C22 C23 C18 103.2(13) . . ?
C22 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
C18 C24 C25 120.8(8) . . ?
C18 C24 C26 88.9(10) . . ?
C21 C24 C18 116.5(9) . . ?
C21 C24 C25 120.9(8) . . ?
C21 C24 C26 90.4(11) . . ?
C25 C24 C26 103.7(10) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 I1 118.2(6) . . ?
C27 C28 H28A 107.8 . . ?
C27 C28 H28B 107.8 . . ?
I1 C28 H28A 107.8 . . ?
I1 C28 H28B 107.8 . . ?
H28A C28 H28B 107.1 . . ?
C27 C28A I1A 135.3(11) . . ?
C27 C28A H28C 103.3 . . ?
C27 C28A H28D 103.3 . . ?
I1A C28A H28C 103.3 . . ?
I1A C28A H28D 103.3 . . ?
H28C C28A H28D 105.2 . . ?

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
S1 C3 C4 O1 -177.4(4) . . . . ?
S1 C3 C4 C27 3.4(10) . . . . ?
S1 C17 C18 C19 -176.5(6) . . . . ?
S1 C17 C18 C23 -74.1(8) . . . . ?
S1 C17 C18 C24 23(2) . . . . ?
O1 C1 C2 C3 -0.3(5) . . . . ?
O1 C1 C2 C11 -176.6(4) . . . . ?
O1 C1 C5 C6 17.9(6) . . . . ?
O1 C1 C5 C10 -159.6(5) . . . . ?
O1 C4 C27 C28 55.5(8) . . . . ?
O1 C4 C27 C28A 104.0(12) . . . . ?
O2 S1 C3 C2 40.6(5) . . . . ?
O2 S1 C3 C4 -142.6(5) . . . . ?
O2 S1 C17 C18 63.8(7) . . . . ?
O3 S1 C3 C2 171.2(4) . . . . ?
O3 S1 C3 C4 -12.1(6) . . . . ?
O3 S1 C17 C18 -69.1(7) . . . . ?
O4 C19 C18 C17 3.2(15) . . . . ?
O4 C19 C18 C23 -107.2(11) . . . . ?
O4 C19 C18 C24 170.9(11) . . . . ?
O4 C19 C20 C21 -176.8(11) . . . . ?
C1 O1 C4 C3 0.0(6) . . . . ?
C1 O1 C4 C27 179.4(4) . . . . ?
C1 C2 C3 S1 177.5(4) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C11 C12 78.3(7) . . . . ?
C1 C2 C11 C16 -100.5(6) . . . . ?
C1 C5 C6 C7 -177.4(6) . . . . ?
C1 C5 C10 C9 177.7(5) . . . . ?
C19 C18 C23 C22 -75.7(13) . . . . ?
C19 C18 C24 C21 11.7(17) . . . . ?
C19 C18 C24 C25 176.4(11) . . . . ?
C19 C18 C24 C26 -78.3(9) . . . . ?
C19 C20 C21 C22 -70.7(10) . . . . ?
C19 C20 C21 C24 5.9(15) . . . . ?
C2 C1 C5 C6 -165.9(6) . . . . ?
C2 C1 C5 C10 16.6(9) . . . . ?
C2 C3 C4 O1 -0.2(6) . . . . ?
C2 C3 C4 C27 -179.4(6) . . . . ?
C2 C11 C12 C13 -179.0(5) . . . . ?
C2 C11 C16 C15 178.7(5) . . . . ?
C3 S1 C17 C18 177.6(7) . . . . ?
C3 C2 C11 C12 -97.3(6) . . . . ?
C3 C2 C11 C16 83.9(7) . . . . ?
C3 C4 C27 C28 -125.3(8) . . . . ?
C3 C4 C27 C28A -76.8(14) . . . . ?
C4 O1 C1 C2 0.2(5) . . . . ?
C4 O1 C1 C5 177.4(4) . . . . ?
C4 C27 C28 I1 45.8(9) . . . . ?
C4 C27 C28A I1A -31(2) . . . . ?
C5 C1 C2 C3 -176.6(5) . . . . ?
C5 C1 C2 C11 7.1(9) . . . . ?
C5 C6 C7 C8 0.4(10) . . . . ?
C6 C5 C10 C9 0.1(8) . . . . ?
C6 C7 C8 C9 -1.3(11) . . . . ?
C10 C5 C6 C7 0.2(8) . . . . ?
C10 C9 C8 C7 1.7(11) . . . . ?
C11 C2 C3 S1 -6.2(7) . . . . ?
C11 C2 C3 C4 176.6(5) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C12 C11 C16 C15 -0.2(8) . . . . ?
C12 C13 C14 C15 -0.3(10) . . . . ?
C13 C14 C15 C16 0.0(10) . . . . ?
C14 C15 C16 C11 0.3(9) . . . . ?
C16 C11 C12 C13 -0.2(8) . . . . ?
C8 C9 C10 C5 -1.0(9) . . . . ?
C17 S1 C3 C2 -74.7(5) . . . . ?
C17 S1 C3 C4 102.0(5) . . . . ?
C17 C18 C23 C22 170.3(12) . . . . ?
C17 C18 C24 C21 172.7(14) . . . . ?
C17 C18 C24 C25 -23(3) . . . . ?
C17 C18 C24 C26 82.8(17) . . . . ?
C18 C19 C20 C21 0.7(12) . . . . ?
C20 C19 C18 C17 -174.5(9) . . . . ?
C20 C19 C18 C23 75.2(10) . . . . ?
C20 C19 C18 C24 -6.7(13) . . . . ?
C20 C21 C22 C23 72.0(14) . . . . ?
C20 C21 C24 C18 -11.7(19) . . . . ?
C20 C21 C24 C25 -176.4(12) . . . . ?
C20 C21 C24 C26 77.3(12) . . . . ?
C21 C22 C23 C18 3.7(14) . . . . ?
C22 C21 C24 C18 79.4(13) . . . . ?
C22 C21 C24 C25 -85.3(14) . . . . ?
C22 C21 C24 C26 168.4(8) . . . . ?
C23 C18 C24 C21 -81.2(14) . . . . ?
C23 C18 C24 C25 83.5(13) . . . . ?
C23 C18 C24 C26 -171.1(7) . . . . ?
C24 C18 C23 C22 28.0(13) . . . . ?
C24 C21 C22 C23 -37.1(14) . . . . ?
C28 C27 C28A I1A 74(2) . . . . ?
C28A C27 C28 I1 -50.5(10) . . . . ?
