# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_tw1804g
_database_code_depnum_ccdc_archive 'CCDC 1917253'
loop_
_audit_author_name
_audit_author_address
'Benson Kariuki'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2019-05-19 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   4.3552(3)
_cell_length_b                   11.6531(6)
_cell_length_c                   26.7663(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1358.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.686(4) 1.0693(12) 0.1116(6)
C2 C 0.744(4) 0.9788(12) 0.0788(6)
C3 C 0.901(5) 0.9851(15) 0.0361(6)
H3 H 0.920022 0.921210 0.015469
C4 C 1.033(5) 1.0871(16) 0.0233(6)
H4 H 1.146817 1.094354 -0.005962
C5 C 0.992(4) 1.1804(13) 0.0555(6)
H5 H 1.078462 1.250755 0.047053
C6 C 0.829(4) 1.1715(14) 0.0987(7)
H6 H 0.813246 1.234582 0.119793
C7 C 0.500(5) 1.0487(14) 0.1561(6)
C8 C 0.400(5) 1.1328(15) 0.1914(7)
C9 C 0.367(5) 1.2515(15) 0.1889(7)
H9 H 0.431632 1.294956 0.161768
C10 C 0.230(6) 1.298(2) 0.2304(9)
H10 H 0.192817 1.376469 0.234395
C11 C 0.154(6) 1.218(2) 0.2646(8)
H11 H 0.065658 1.235404 0.295326
O1 O 0.421(4) 0.9452(11) 0.1643(5)
O2 O 0.668(5) 0.7435(13) 0.0387(6)
H2 H 0.793159 0.693066 0.045148
I1 I 0.5396(2) 0.81779(8) 0.10026(5)
S1 S 0.2364(18) 1.0824(5) 0.2462(2)
O3 O 0.202(6) 0.6226(16) 0.1333(8)
O4 O -0.099(5) 0.4568(18) 0.1394(8)
O5 O 0.366(5) 0.4414(18) 0.0963(8)
O6 O -0.024(5) 0.5492(19) 0.0594(7)
S2 Cl 0.128(3) 0.5220(8) 0.1054(4)
O3A O 0.396(7) 0.574(3) 0.1429(12)
O4A O -0.125(7) 0.530(3) 0.1445(12)
O5A O 0.180(10) 0.421(2) 0.0904(13)
O6A O 0.104(9) 0.613(3) 0.0707(12)
S2A Cl 0.160(5) 0.5331(17) 0.1104(8)

#END
####################################################################### 
# 
# 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_tw1802d
_database_code_depnum_ccdc_archive 'CCDC 1917254'
loop_
_audit_author_name
_audit_author_address
'Benson Kariuki'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2019-05-19 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 I O6 S'
_chemical_formula_weight         486.26

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.8017(6)
_cell_length_b                   9.4183(8)
_cell_length_c                   12.6094(12)
_cell_angle_alpha                106.393(8)
_cell_angle_beta                 104.118(7)
_cell_angle_gamma                101.919(7)
_cell_volume                     928.93(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1575
_cell_measurement_theta_min      3.3700
_cell_measurement_theta_max      22.4670

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    1.867
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8097
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.401
_diffrn_reflns_theta_max         29.920
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4385
_reflns_number_gt                2171
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0111P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4385
_refine_ls_number_parameters     289
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6287(11) 0.8656(10) -0.0006(10) 0.110(3) Uani 1 1 d . . . . .
H1 H 0.570428 0.788656 0.019374 0.132 Uiso 1 1 calc R U . . .
C2 C 0.5869(11) 0.8788(10) -0.1049(9) 0.097(3) Uani 1 1 d . . . . .
H2 H 0.496458 0.814678 -0.169138 0.117 Uiso 1 1 calc R U . . .
C3 C 0.7058(9) 1.0085(8) -0.1000(7) 0.087(3) Uani 1 1 d . . . . .
H3 H 0.708535 1.046569 -0.160210 0.104 Uiso 1 1 calc R U . . .
C4 C 0.8160(8) 1.0674(8) 0.0102(7) 0.069(2) Uani 1 1 d . . . . .
C5 C 0.9627(8) 1.1975(7) 0.0592(6) 0.0613(19) Uani 1 1 d . . . . .
C6 C 1.0703(8) 1.2550(8) 0.1810(6) 0.066(2) Uani 1 1 d . . . . .
C7 C 1.0604(10) 1.1870(11) 0.2647(8) 0.108(3) Uani 1 1 d . . . . .
H7 H 0.979261 1.094720 0.245636 0.130 Uiso 1 1 calc R U . . .
C8 C 1.1715(12) 1.2571(14) 0.3761(9) 0.152(5) Uani 1 1 d . . . . .
H8 H 1.161822 1.213631 0.432730 0.183 Uiso 1 1 calc R U . . .
C9 C 1.2965(11) 1.3904(14) 0.4047(8) 0.157(5) Uani 1 1 d . . . . .
H9 H 1.371911 1.434473 0.479669 0.189 Uiso 1 1 calc R U . . .
C10 C 1.3103(9) 1.4587(10) 0.3234(7) 0.100(3) Uani 1 1 d . . . . .
H10 H 1.393106 1.550124 0.343375 0.120 Uiso 1 1 calc R U . . .
C11 C 1.2028(8) 1.3920(8) 0.2141(6) 0.064(2) Uani 1 1 d . . . . .
C12 C 0.9474(12) 0.6571(12) 0.3220(10) 0.062(6) Uani 0.565(9) 1 d DG U P A 1
C13 C 1.0009(16) 0.6355(15) 0.4279(11) 0.086(7) Uani 0.565(9) 1 d DG U P A 1
H13 H 0.937746 0.556047 0.442954 0.103 Uiso 0.565(9) 1 calc R U P A 1
C14 C 1.1487(17) 0.7325(17) 0.5112(9) 0.102(7) Uani 0.565(9) 1 d DG U P A 1
H14 H 1.184522 0.718005 0.581985 0.122 Uiso 0.565(9) 1 calc R U P A 1
C15 C 1.2431(12) 0.8512(14) 0.4886(9) 0.103(7) Uani 0.565(9) 1 d DG U P A 1
C16 C 1.1897(12) 0.8728(11) 0.3827(11) 0.100(6) Uani 0.565(9) 1 d DG U P A 1
H16 H 1.252805 0.952257 0.367607 0.120 Uiso 0.565(9) 1 calc R U P A 1
C17 C 1.0418(12) 0.7758(12) 0.2994(9) 0.080(5) Uani 0.565(9) 1 d DG U P A 1
H17 H 1.006028 0.790300 0.228574 0.096 Uiso 0.565(9) 1 calc R U P A 1
C18 C 1.4076(18) 0.959(3) 0.5805(14) 0.173(10) Uani 0.565(9) 1 d D U P A 1
H18A H 1.426695 0.929027 0.648186 0.259 Uiso 0.565(9) 1 calc R U P A 1
H18B H 1.494956 0.951126 0.548260 0.259 Uiso 0.565(9) 1 calc R U P A 1
H18C H 1.403469 1.064066 0.602372 0.259 Uiso 0.565(9) 1 calc R U P A 1
C12A C 0.932(2) 0.678(2) 0.3352(18) 0.057(6) Uani 0.435(9) 1 d D U P A 2
C13A C 1.047(2) 0.619(2) 0.3908(19) 0.078(7) Uani 0.435(9) 1 d D U P A 2
H13A H 1.034310 0.513024 0.364247 0.094 Uiso 0.435(9) 1 calc R U P A 2
C14A C 1.181(3) 0.717(2) 0.485(2) 0.100(8) Uani 0.435(9) 1 d D U P A 2
H14A H 1.263443 0.678630 0.516143 0.120 Uiso 0.435(9) 1 calc R U P A 2
C15A C 1.195(3) 0.872(2) 0.5346(18) 0.101(7) Uani 0.435(9) 1 d D U P A 2
C16A C 1.084(2) 0.9319(18) 0.4754(15) 0.091(6) Uani 0.435(9) 1 d D U P A 2
H16A H 1.098675 1.038111 0.501626 0.110 Uiso 0.435(9) 1 calc R U P A 2
C17A C 0.950(2) 0.8356(19) 0.3773(14) 0.081(6) Uani 0.435(9) 1 d D U P A 2
H17A H 0.873848 0.876572 0.340675 0.097 Uiso 0.435(9) 1 calc R U P A 2
C18A C 1.337(3) 0.978(3) 0.6461(17) 0.144(11) Uani 0.435(9) 1 d D U P A 2
H18D H 1.326851 1.081021 0.667857 0.215 Uiso 0.435(9) 1 calc R U P A 2
H18E H 1.332871 0.938732 0.708160 0.215 Uiso 0.435(9) 1 calc R U P A 2
H18F H 1.439222 0.979881 0.631690 0.215 Uiso 0.435(9) 1 calc R U P A 2
O1 O 0.7705(6) 0.9812(6) 0.0750(5) 0.0904(17) Uani 1 1 d . . . . .
O2 O 1.0005(5) 1.2634(5) -0.0086(4) 0.0627(13) Uani 1 1 d . . . . .
O3 O 1.3946(6) 1.6750(5) 0.1971(4) 0.0793(15) Uani 1 1 d . . . . .
H66 H 1.481815 1.672405 0.185460 0.13(4) Uiso 1 1 calc R . . . .
O4 O 0.6656(5) 0.4622(5) 0.2743(4) 0.0820(16) Uani 1 1 d . . . . .
O5 O 0.8037(6) 0.4399(6) 0.1289(4) 0.0836(15) Uani 1 1 d . . . . .
O6 O 0.6744(5) 0.6408(5) 0.1713(4) 0.0768(15) Uani 1 1 d . . . . .
S1 S 0.7571(2) 0.5398(2) 0.21790(16) 0.0637(5) Uani 1 1 d . . . . .
I1 I 1.22163(5) 1.48997(5) 0.08749(4) 0.06110(18) Uani 1 1 d . . . . .


_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 C2 1.325(10) . ?
C1 O1 1.387(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.410(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(9) . ?
C3 H3 0.9300 . ?
C4 O1 1.373(8) . ?
C4 C5 1.442(8) . ?
C5 O2 1.256(7) . ?
C5 C6 1.470(8) . ?
C6 C7 1.391(9) . ?
C6 C11 1.427(8) . ?
C7 C8 1.381(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.348(8) . ?
C10 H10 0.9300 . ?
C11 I1 2.080(6) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C12 S1 1.759(8) . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 C18 1.543(8) . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C12A C17A 1.389(16) . ?
C12A C13A 1.392(15) . ?
C12A S1 1.796(16) . ?
C13A C14A 1.379(14) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.384(17) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.389(16) . ?
C15A C18A 1.539(15) . ?
C16A C17A 1.398(14) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9300 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
O2 I1 2.342(4) . ?
O3 I1 1.945(4) . ?
O3 H66 0.8200 . ?
O4 S1 1.421(4) . ?
O5 S1 1.450(5) . ?
O6 S1 1.474(4) . ?

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 O1 111.4(8) . . ?
C2 C1 H1 124.3 . . ?
O1 C1 H1 124.3 . . ?
C1 C2 C3 106.9(8) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C4 C3 C2 106.8(7) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C3 C4 O1 109.9(6) . . ?
C3 C4 C5 128.9(7) . . ?
O1 C4 C5 121.2(7) . . ?
O2 C5 C4 116.9(6) . . ?
O2 C5 C6 118.7(5) . . ?
C4 C5 C6 124.5(7) . . ?
C7 C6 C11 117.3(7) . . ?
C7 C6 C5 127.1(7) . . ?
C11 C6 C5 115.6(6) . . ?
C8 C7 C6 119.7(8) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 121.0(8) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.4(8) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.4(8) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C6 122.1(6) . . ?
C10 C11 I1 120.6(5) . . ?
C6 C11 I1 117.3(5) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 S1 120.5(7) . . ?
C17 C12 S1 119.4(7) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C18 119.7(10) . . ?
C14 C15 C18 120.3(10) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17A C12A C13A 119.7(13) . . ?
C17A C12A S1 123.4(14) . . ?
C13A C12A S1 116.7(13) . . ?
C14A C13A C12A 120.0(15) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 121.3(16) . . ?
C13A C14A H14A 119.3 . . ?
C15A C14A H14A 119.3 . . ?
C14A C15A C16A 117.8(15) . . ?
C14A C15A C18A 120.8(17) . . ?
C16A C15A C18A 121.3(17) . . ?
C15A C16A C17A 121.5(14) . . ?
C15A C16A H16A 119.3 . . ?
C17A C16A H16A 119.3 . . ?
C12A C17A C16A 119.0(13) . . ?
C12A C17A H17A 120.5 . . ?
C16A C17A H17A 120.5 . . ?
C15A C18A H18D 109.5 . . ?
C15A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C15A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C4 O1 C1 105.0(6) . . ?
C5 O2 I1 113.0(4) . . ?
I1 O3 H66 109.5 . . ?
O4 S1 O5 115.0(3) . . ?
O4 S1 O6 111.9(3) . . ?
O5 S1 O6 110.6(3) . . ?
O4 S1 C12 107.9(4) . . ?
O5 S1 C12 102.9(5) . . ?
O6 S1 C12 107.9(5) . . ?
O4 S1 C12A 104.1(7) . . ?
O5 S1 C12A 112.3(8) . . ?
O6 S1 C12A 102.1(7) . . ?
O3 I1 C11 93.8(3) . . ?
O3 I1 O2 167.7(2) . . ?
C11 I1 O2 74.9(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
O1 C1 C2 C3 0.2(12) . . . . ?
C1 C2 C3 C4 0.3(11) . . . . ?
C2 C3 C4 O1 -0.7(9) . . . . ?
C2 C3 C4 C5 178.4(8) . . . . ?
C3 C4 C5 O2 -3.4(12) . . . . ?
O1 C4 C5 O2 175.5(6) . . . . ?
C3 C4 C5 C6 177.6(7) . . . . ?
O1 C4 C5 C6 -3.4(11) . . . . ?
O2 C5 C6 C7 -171.7(8) . . . . ?
C4 C5 C6 C7 7.2(12) . . . . ?
O2 C5 C6 C11 5.4(10) . . . . ?
C4 C5 C6 C11 -175.7(7) . . . . ?
C11 C6 C7 C8 3.3(13) . . . . ?
C5 C6 C7 C8 -179.7(9) . . . . ?
C6 C7 C8 C9 -2.6(17) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C8 C9 C10 C11 -1.6(18) . . . . ?
C9 C10 C11 C6 2.5(14) . . . . ?
C9 C10 C11 I1 -179.1(8) . . . . ?
C7 C6 C11 C10 -3.3(12) . . . . ?
C5 C6 C11 C10 179.3(7) . . . . ?
C7 C6 C11 I1 178.2(6) . . . . ?
C5 C6 C11 I1 0.8(8) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
S1 C12 C13 C14 -177.7(10) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C18 -179.8(13) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C18 C15 C16 C17 179.8(13) . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
S1 C12 C17 C16 177.7(10) . . . . ?
C17A C12A C13A C14A -2(4) . . . . ?
S1 C12A C13A C14A -177.0(19) . . . . ?
C12A C13A C14A C15A 7(4) . . . . ?
C13A C14A C15A C16A -10(4) . . . . ?
C13A C14A C15A C18A 175(2) . . . . ?
C14A C15A C16A C17A 8(4) . . . . ?
C18A C15A C16A C17A -177.0(18) . . . . ?
C13A C12A C17A C16A 0(3) . . . . ?
S1 C12A C17A C16A 174.6(15) . . . . ?
C15A C16A C17A C12A -3(3) . . . . ?
C3 C4 O1 C1 0.8(8) . . . . ?
C5 C4 O1 C1 -178.3(7) . . . . ?
C2 C1 O1 C4 -0.6(10) . . . . ?
C4 C5 O2 I1 172.9(5) . . . . ?
C6 C5 O2 I1 -8.1(8) . . . . ?
C13 C12 S1 O4 15.1(8) . . . . ?
C17 C12 S1 O4 -162.6(7) . . . . ?
C13 C12 S1 O5 -106.9(7) . . . . ?
C17 C12 S1 O5 75.4(8) . . . . ?
C13 C12 S1 O6 136.2(6) . . . . ?
C17 C12 S1 O6 -41.5(9) . . . . ?
C17A C12A S1 O4 -104.9(19) . . . . ?
C13A C12A S1 O4 70(2) . . . . ?
C17A C12A S1 O5 130.1(19) . . . . ?
C13A C12A S1 O5 -55(2) . . . . ?
C17A C12A S1 O6 12(2) . . . . ?
C13A C12A S1 O6 -173.4(18) . . . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.096

