# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final
_database_code_depnum_ccdc_archive 'CCDC 2176972'
loop_
_audit_author_name
_audit_author_address
'Richard R Thompson'
;TAMU
United States of America
;
_audit_update_record             
;
2022-06-04 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H15 I O3 S'
_chemical_formula_sum            'C11 H15 I O3 S'
_chemical_formula_weight         354.19
_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'
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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   11.9016(5)
_cell_length_b                   9.6956(5)
_cell_length_c                   21.9350(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2531.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    2.685
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.8167.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44111
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.516
_diffrn_reflns_theta_min         1.857
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3200
_reflns_number_total             4226
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.071
_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)+(0.0171P)²+3.0607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.30970(2) 0.40679(2) 0.61614(2) 0.01782(5) Uani 1 1 d . . . . .
S1 S 0.60015(5) 0.54046(6) 0.63756(3) 0.01420(11) Uani 1 1 d . . . . .
O1 O 0.54783(13) 0.86972(17) 0.46505(7) 0.0172(3) Uani 1 1 d . . . . .
O2 O 0.71338(13) 0.55600(19) 0.61484(8) 0.0201(4) Uani 1 1 d . . . . .
O3 O 0.56375(14) 0.40457(16) 0.65539(8) 0.0180(3) Uani 1 1 d . . . . .
C11 C 0.4900(2) 0.9276(3) 0.41389(11) 0.0203(5) Uani 1 1 d . . . . .
H11A H 0.472768 0.854479 0.384482 0.030 Uiso 1 1 calc R U . . .
H11B H 0.537656 0.997279 0.394442 0.030 Uiso 1 1 calc R U . . .
H11C H 0.419971 0.970591 0.427704 0.030 Uiso 1 1 calc R U . . .
C4 C 0.49366(19) 0.7696(2) 0.49681(10) 0.0149(4) Uani 1 1 d . . . . .
C3 C 0.55480(18) 0.7083(2) 0.54329(10) 0.0153(4) Uani 1 1 d . . . . .
H3 H 0.629931 0.737175 0.550477 0.018 Uiso 1 1 calc R U . . .
C2 C 0.50820(18) 0.6051(2) 0.57977(10) 0.0146(4) Uani 1 1 d . . . . .
C7 C 0.58441(19) 0.6550(2) 0.70286(11) 0.0160(4) Uani 1 1 d . . . . .
C10 C 0.4602(2) 0.6689(3) 0.71923(12) 0.0244(5) Uani 1 1 d . . . . .
H10A H 0.452519 0.724193 0.756391 0.037 Uiso 1 1 calc R U . . .
H10B H 0.428079 0.577091 0.726073 0.037 Uiso 1 1 calc R U . . .
H10C H 0.420168 0.714250 0.685713 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6485(2) 0.5838(3) 0.75447(12) 0.0239(5) Uani 1 1 d . . . . .
H9A H 0.646250 0.641779 0.791047 0.036 Uiso 1 1 calc R U . . .
H9B H 0.726758 0.569486 0.742122 0.036 Uiso 1 1 calc R U . . .
H9C H 0.613503 0.494512 0.763300 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6367(2) 0.7945(3) 0.68848(12) 0.0274(6) Uani 1 1 d . . . . .
H8A H 0.595813 0.837762 0.654767 0.041 Uiso 1 1 calc R U . . .
H8B H 0.715559 0.781694 0.676840 0.041 Uiso 1 1 calc R U . . .
H8C H 0.632582 0.853818 0.724584 0.041 Uiso 1 1 calc R U . . .
C5 C 0.38397(19) 0.7264(2) 0.48592(11) 0.0169(5) Uani 1 1 d . . . . .
H5 H 0.341112 0.767416 0.454197 0.020 Uiso 1 1 calc R U . . .
C6 C 0.33769(19) 0.6231(2) 0.52168(11) 0.0165(5) Uani 1 1 d . . . . .
H6 H 0.263097 0.593382 0.513638 0.020 Uiso 1 1 calc R U . . .
C1 C 0.39735(19) 0.5619(2) 0.56899(10) 0.0148(4) 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
I1 C1 2.102(2) . ?
S1 O2 1.4447(17) . ?
S1 O3 1.4410(17) . ?
S1 C2 1.788(2) . ?
S1 C7 1.822(2) . ?
O1 C11 1.431(3) . ?
O1 C4 1.358(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 C3 1.386(3) . ?
C4 C5 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.396(3) . ?
C2 C1 1.404(3) . ?
C7 C10 1.528(3) . ?
C7 C9 1.530(3) . ?
C7 C8 1.522(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9500 . ?
C6 C1 1.391(3) . ?

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 C2 106.84(10) . . ?
O2 S1 C7 107.67(11) . . ?
O3 S1 O2 117.99(10) . . ?
O3 S1 C2 109.21(10) . . ?
O3 S1 C7 108.25(10) . . ?
C2 S1 C7 106.30(10) . . ?
C4 O1 C11 117.02(18) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C4 C3 115.7(2) . . ?
O1 C4 C5 124.9(2) . . ?
C3 C4 C5 119.3(2) . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.3(2) . . ?
C2 C3 H3 119.3 . . ?
C3 C2 S1 114.48(17) . . ?
C3 C2 C1 119.4(2) . . ?
C1 C2 S1 126.12(18) . . ?
C10 C7 S1 109.74(16) . . ?
C10 C7 C9 110.4(2) . . ?
C9 C7 S1 104.78(16) . . ?
C8 C7 S1 109.67(17) . . ?
C8 C7 C10 111.5(2) . . ?
C8 C7 C9 110.5(2) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C1 121.9(2) . . ?
C1 C6 H6 119.1 . . ?
C2 C1 I1 126.65(17) . . ?
C6 C1 I1 114.80(16) . . ?
C6 C1 C2 118.5(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 C2 C1 I1 -1.5(3) . . . . ?
S1 C2 C1 C6 -179.72(18) . . . . ?
O1 C4 C3 C2 179.3(2) . . . . ?
O1 C4 C5 C6 -179.8(2) . . . . ?
O2 S1 C2 C3 -28.8(2) . . . . ?
O2 S1 C2 C1 151.4(2) . . . . ?
O2 S1 C7 C10 166.58(17) . . . . ?
O2 S1 C7 C9 -74.89(18) . . . . ?
O2 S1 C7 C8 43.7(2) . . . . ?
O3 S1 C2 C3 -157.49(17) . . . . ?
O3 S1 C2 C1 22.7(2) . . . . ?
O3 S1 C7 C10 -64.83(19) . . . . ?
O3 S1 C7 C9 53.69(18) . . . . ?
O3 S1 C7 C8 172.33(17) . . . . ?
C11 O1 C4 C3 175.4(2) . . . . ?
C11 O1 C4 C5 -4.7(3) . . . . ?
C4 C3 C2 S1 -179.48(18) . . . . ?
C4 C3 C2 C1 0.3(3) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C3 C2 C1 I1 178.75(17) . . . . ?
C3 C2 C1 C6 0.5(3) . . . . ?
C2 S1 C7 C10 52.4(2) . . . . ?
C2 S1 C7 C9 170.91(16) . . . . ?
C2 S1 C7 C8 -70.45(19) . . . . ?
C7 S1 C2 C3 85.93(19) . . . . ?
C7 S1 C2 C1 -93.9(2) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C5 C6 C1 I1 -179.53(18) . . . . ?
C5 C6 C1 C2 -1.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pt_rt
_database_code_depnum_ccdc_archive 'CCDC 2176973'
loop_
_audit_author_name
_audit_author_address
'Richard R Thompson'
;TAMU
United States of America
;
_audit_update_record             
;
2022-06-04 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H15 I O4 S, 2(C H Cl3)'
_chemical_formula_sum            'C13 H17 Cl6 I O4 S'
_chemical_formula_weight         608.92
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 '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'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.8103(13)
_cell_length_b                   23.9497(19)
_cell_length_c                   5.7108(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2162.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    2.334
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21328
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.519
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                5959
_reflns_number_total             6468
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.214
_refine_ls_abs_structure_details 
;
 Flack x determined using 2263 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.219(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6468
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.279
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+22.3126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1314
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.08062(3) 0.46839(2) 0.35302(15) 0.01857(14) Uani 1 1 d . . . . .
S1 S 0.24796(12) 0.37048(8) 0.3607(6) 0.0140(4) Uani 1 1 d . . . . .
O1 O 0.0318(5) 0.5295(3) 0.5004(17) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.1805(5) 0.3848(3) 0.1986(13) 0.0199(15) Uani 1 1 d . . . . .
O3 O 0.3318(4) 0.3636(3) 0.2675(13) 0.0188(15) Uani 1 1 d . . . . .
O4 O 0.3993(5) 0.4711(3) 1.0102(15) 0.0252(17) Uani 1 1 d . . . . .
C1 C 0.1847(6) 0.4627(4) 0.591(2) 0.018(2) Uani 1 1 d . . . . .
C2 C 0.2505(6) 0.4245(4) 0.5730(18) 0.0140(18) Uani 1 1 d . . . . .
C3 C 0.3217(6) 0.4287(4) 0.7124(18) 0.0146(18) Uani 1 1 d . . . . .
H3 H 0.3673 0.4034 0.6919 0.017 Uiso 1 1 calc R U . . .
C4 C 0.3265(6) 0.4701(4) 0.883(2) 0.017(2) Uani 1 1 d . . . . .
C5 C 0.2608(7) 0.5082(4) 0.9113(15) 0.0161(19) Uani 1 1 d . . . . .
H5 H 0.2635 0.5362 1.0291 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1896(6) 0.5044(4) 0.7605(18) 0.018(2) Uani 1 1 d . . . . .
H6 H 0.1449 0.5307 0.7751 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2194(6) 0.3062(4) 0.5064(17) 0.0129(17) Uani 1 1 d . . . . .
C8 C 0.2188(7) 0.2621(4) 0.3146(17) 0.020(2) Uani 1 1 d . . . . .
H8A H 0.1847 0.2753 0.1826 0.030 Uiso 1 1 calc R U . . .
H8B H 0.1946 0.2274 0.3760 0.030 Uiso 1 1 calc R U . . .
H8C H 0.2769 0.2552 0.2617 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2850(7) 0.2921(5) 0.6959(19) 0.021(2) Uani 1 1 d . . . . .
H9A H 0.3417 0.2920 0.6265 0.031 Uiso 1 1 calc R U . . .
H9B H 0.2727 0.2552 0.7616 0.031 Uiso 1 1 calc R U . . .
H9C H 0.2825 0.3202 0.8204 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1318(7) 0.3141(5) 0.617(2) 0.024(2) Uani 1 1 d . . . . .
H10A H 0.1346 0.3436 0.7358 0.036 Uiso 1 1 calc R U . . .
H10B H 0.1136 0.2791 0.6901 0.036 Uiso 1 1 calc R U . . .
H10C H 0.0911 0.3248 0.4952 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4031(8) 0.5085(5) 1.203(2) 0.026(2) Uani 1 1 d . . . . .
H11A H 0.4000 0.5470 1.1461 0.039 Uiso 1 1 calc R U . . .
H11B H 0.4565 0.5030 1.2875 0.039 Uiso 1 1 calc R U . . .
H11C H 0.3556 0.5012 1.3088 0.039 Uiso 1 1 calc R U . . .
Cl03 Cl 0.06510(17) 0.68993(12) 0.4378(5) 0.0243(5) Uani 1 1 d . . . . .
Cl06 Cl 0.22042(17) 0.62732(12) 0.3896(6) 0.0290(6) Uani 1 1 d . . . . .
Cl07 Cl 0.1100(2) 0.64390(14) -0.0116(5) 0.0336(7) Uani 1 1 d . . . . .
C12 C 0.1144(6) 0.6338(4) 0.2948(15) 0.0166(19) Uani 1 1 d . . . . .
H12 H 0.0834 0.5986 0.3346 0.020 Uiso 1 1 calc R U . . .
Cl04 Cl 0.50698(18) 0.29315(11) 0.2657(5) 0.0244(5) Uani 1 1 d . . . . .
Cl05 Cl 0.52533(17) 0.33897(11) -0.1974(4) 0.0227(5) Uani 1 1 d . . . . .
Cl08 Cl 0.59556(18) 0.39785(14) 0.1982(6) 0.0321(7) Uani 1 1 d . . . . .
C13 C 0.5110(6) 0.3547(5) 0.102(2) 0.021(2) Uani 1 1 d . . . . .
H13 H 0.4566 0.3754 0.1214 0.025 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 O1 1.856(8) . ?
I1 C1 2.139(11) . ?
S1 O2 1.453(8) . ?
S1 O3 1.438(7) . ?
S1 C2 1.774(10) . ?
S1 C7 1.807(10) . ?
O4 C4 1.362(12) . ?
O4 C11 1.420(14) . ?
C1 C2 1.390(13) . ?
C1 C6 1.392(15) . ?
C2 C3 1.381(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(14) . ?
C4 C5 1.393(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.420(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.522(13) . ?
C7 C9 1.536(14) . ?
C7 C10 1.535(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Cl03 C12 1.756(10) . ?
Cl06 C12 1.769(10) . ?
Cl07 C12 1.768(9) . ?
C12 H12 1.0000 . ?
Cl04 C13 1.749(12) . ?
Cl05 C13 1.764(12) . ?
Cl08 C13 1.776(11) . ?
C13 H13 1.0000 . ?

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
O1 I1 C1 94.7(4) . . ?
O2 S1 C2 106.3(5) . . ?
O2 S1 C7 108.1(4) . . ?
O3 S1 O2 117.9(5) . . ?
O3 S1 C2 108.4(4) . . ?
O3 S1 C7 107.6(4) . . ?
C2 S1 C7 108.2(5) . . ?
C4 O4 C11 117.5(9) . . ?
C2 C1 I1 124.8(8) . . ?
C2 C1 C6 118.9(10) . . ?
C6 C1 I1 116.0(7) . . ?
C1 C2 S1 120.9(8) . . ?
C3 C2 S1 117.8(8) . . ?
C3 C2 C1 121.2(10) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(9) . . ?
C4 C3 H3 120.0 . . ?
O4 C4 C3 115.7(9) . . ?
O4 C4 C5 123.9(9) . . ?
C3 C4 C5 120.4(9) . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(9) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C5 120.7(9) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 S1 105.1(7) . . ?
C8 C7 C9 111.0(8) . . ?
C8 C7 C10 112.1(8) . . ?
C9 C7 S1 110.0(7) . . ?
C10 C7 S1 108.0(7) . . ?
C10 C7 C9 110.3(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Cl03 C12 Cl06 110.2(5) . . ?
Cl03 C12 Cl07 109.7(5) . . ?
Cl03 C12 H12 108.8 . . ?
Cl06 C12 H12 108.8 . . ?
Cl07 C12 Cl06 110.6(5) . . ?
Cl07 C12 H12 108.8 . . ?
Cl04 C13 Cl05 110.0(6) . . ?
Cl04 C13 Cl08 110.6(6) . . ?
Cl04 C13 H13 109.0 . . ?
Cl05 C13 Cl08 109.2(6) . . ?
Cl05 C13 H13 109.0 . . ?
Cl08 C13 H13 109.0 . . ?

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
I1 C1 C2 S1 -7.0(12) . . . . ?
I1 C1 C2 C3 170.2(7) . . . . ?
I1 C1 C6 C5 -173.2(7) . . . . ?
S1 C2 C3 C4 -179.5(8) . . . . ?
O2 S1 C2 C1 13.3(9) . . . . ?
O2 S1 C2 C3 -164.1(8) . . . . ?
O2 S1 C7 C8 65.5(7) . . . . ?
O2 S1 C7 C9 -174.9(7) . . . . ?
O2 S1 C7 C10 -54.4(8) . . . . ?
O3 S1 C2 C1 140.9(8) . . . . ?
O3 S1 C2 C3 -36.4(9) . . . . ?
O3 S1 C7 C8 -62.9(7) . . . . ?
O3 S1 C7 C9 56.8(8) . . . . ?
O3 S1 C7 C10 177.3(7) . . . . ?
O4 C4 C5 C6 177.1(9) . . . . ?
C1 C2 C3 C4 3.2(15) . . . . ?
C2 S1 C7 C8 -179.8(6) . . . . ?
C2 S1 C7 C9 -60.1(8) . . . . ?
C2 S1 C7 C10 60.3(8) . . . . ?
C2 C1 C6 C5 0.2(14) . . . . ?
C2 C3 C4 O4 -179.6(9) . . . . ?
C2 C3 C4 C5 -1.3(15) . . . . ?
C3 C4 C5 C6 -1.0(14) . . . . ?
C4 C5 C6 C1 1.6(14) . . . . ?
C6 C1 C2 S1 -179.9(7) . . . . ?
C6 C1 C2 C3 -2.6(15) . . . . ?
C7 S1 C2 C1 -102.6(9) . . . . ?
C7 S1 C2 C3 80.0(8) . . . . ?
C11 O4 C4 C3 -173.0(9) . . . . ?
C11 O4 C4 C5 8.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_blf_pt_oxidizedproduct_0m
_database_code_depnum_ccdc_archive 'CCDC 2234041'
loop_
_audit_author_name
_audit_author_address
'Richard Thompson'
;TAMU
United States of America
;
_audit_update_record             
;
2023-01-07 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_blf_pt_oxidizedproduct_0m 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal selected was small and poorly diffracting. 
;
_vrf_PLAT090_blf_pt_oxidizedproduct_0m 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       6.88 Note
RESPONSE: The crystal selected was small and poorly diffracting. 
;
# Added during the CSD deposition process: Saturday 07 January 2023 07:51 PM
# end Validation Reply Form

_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H14 I O3 S, B F4'
_chemical_formula_sum            'C10 H14 B F4 I O3 S'
_chemical_formula_weight         427.98
_chemical_absolute_configuration .
_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'
B B 0.0013 0.0007 '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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   5.647(2)
_cell_length_b                   10.259(3)
_cell_length_c                   24.055(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1393.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3850
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      23.778
_cell_measurement_theta_min      2.158
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1101 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.7082.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7549
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        23.819
_diffrn_reflns_theta_max         23.819
_diffrn_reflns_theta_min         2.609
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.659
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                2048
_reflns_number_total             2135
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 
;
 Flack x determined using 730 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.243
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+12.0505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
3. Rigid body (RIGU) restrains
 C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Free rotating group:
 O3(H3)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C6(H6)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
I1 I -0.02299(16) 0.35260(9) 0.58455(4) 0.0234(3) Uani 1 1 d . . . . .
S1 S -0.0108(7) 0.6204(3) 0.66524(14) 0.0172(8) Uani 1 1 d . . . . .
O1 O -0.1194(18) 0.7459(9) 0.6697(4) 0.020(2) Uani 1 1 d . . . . .
O2 O -0.1674(17) 0.5093(10) 0.6528(4) 0.020(2) Uani 1 1 d . . . . .
O3 O 0.131(2) 0.2541(11) 0.5266(5) 0.031(3) Uani 1 1 d G . . . .
H3 H 0.2023 0.2028 0.5500 0.046 Uiso 1 1 d G U . . .
C1 C 0.214(2) 0.5105(15) 0.5757(7) 0.019(4) Uani 1 1 d . . . . .
C2 C 0.198(3) 0.6202(15) 0.6091(6) 0.018(4) Uani 1 1 d . . . . .
C3 C 0.339(3) 0.7256(14) 0.6009(6) 0.020(4) Uani 1 1 d . . . . .
H3A H 0.3245 0.7999 0.6242 0.024 Uiso 1 1 calc R U . . .
C4 C 0.505(3) 0.7241(12) 0.5579(6) 0.022(3) Uani 1 1 d . . . . .
H4 H 0.6043 0.7973 0.5514 0.026 Uiso 1 1 calc R U . . .
C5 C 0.522(3) 0.6145(12) 0.5251(6) 0.020(3) Uani 1 1 d . U . . .
H5 H 0.6360 0.6123 0.4961 0.024 Uiso 1 1 calc R U . . .
C6 C 0.378(3) 0.5082(14) 0.5332(7) 0.020(3) Uani 1 1 d . U . . .
H6 H 0.3916 0.4339 0.5098 0.024 Uiso 1 1 calc R U . . .
C7 C 0.147(3) 0.5838(14) 0.7293(6) 0.018(3) Uani 1 1 d . . . . .
C8 C 0.286(3) 0.4542(14) 0.7216(7) 0.023(4) Uani 1 1 d . . . . .
H8A H 0.1779 0.3862 0.7083 0.034 Uiso 1 1 calc R U . . .
H8B H 0.3546 0.4276 0.7572 0.034 Uiso 1 1 calc R U . . .
H8C H 0.4128 0.4671 0.6943 0.034 Uiso 1 1 calc R U . . .
C9 C -0.046(3) 0.5692(14) 0.7737(6) 0.023(4) Uani 1 1 d . . . . .
H9A H -0.1255 0.6531 0.7791 0.035 Uiso 1 1 calc R U . . .
H9B H 0.0266 0.5414 0.8088 0.035 Uiso 1 1 calc R U . . .
H9C H -0.1612 0.5038 0.7616 0.035 Uiso 1 1 calc R U . . .
C10 C 0.319(3) 0.6988(13) 0.7417(7) 0.022(4) Uani 1 1 d . . . . .
H10A H 0.4407 0.7028 0.7127 0.033 Uiso 1 1 calc R U . . .
H10B H 0.3940 0.6853 0.7779 0.033 Uiso 1 1 calc R U . . .
H10C H 0.2297 0.7808 0.7422 0.033 Uiso 1 1 calc R U . . .
F1 F 0.484(2) 0.2200(7) 0.6186(4) 0.034(2) Uani 1 1 d . . . . .
F2 F 0.4140(16) 0.0535(9) 0.5572(4) 0.033(2) Uani 1 1 d . . . . .
F3 F 0.7836(16) 0.0880(10) 0.5929(4) 0.037(2) Uani 1 1 d . . . . .
F4 F 0.492(2) 0.0090(8) 0.6485(4) 0.039(2) Uani 1 1 d . . . . .
B1 B 0.546(4) 0.095(2) 0.6046(8) 0.033(5) 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
I1 O2 2.438(10) . ?
I1 O3 1.928(11) . ?
I1 C1 2.111(14) . ?
S1 O1 1.430(10) . ?
S1 O2 1.474(10) . ?
S1 C2 1.794(15) . ?
S1 C7 1.819(15) . ?
O3 H3 0.8699 . ?
C1 C2 1.38(2) . ?
C1 C6 1.38(2) . ?
C2 C3 1.36(2) . ?
C3 H3A 0.9500 . ?
C3 C4 1.40(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.37(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.55(2) . ?
C7 C9 1.53(2) . ?
C7 C10 1.56(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F1 B1 1.37(2) . ?
F2 B1 1.43(2) . ?
F3 B1 1.37(2) . ?
F4 B1 1.41(2) . ?

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
O3 I1 O2 169.4(4) . . ?
O3 I1 C1 92.6(6) . . ?
C1 I1 O2 76.9(5) . . ?
O1 S1 O2 117.1(6) . . ?
O1 S1 C2 109.8(7) . . ?
O1 S1 C7 109.4(7) . . ?
O2 S1 C2 103.9(7) . . ?
O2 S1 C7 107.9(7) . . ?
C2 S1 C7 108.4(7) . . ?
S1 O2 I1 116.5(5) . . ?
I1 O3 H3 93.4 . . ?
C2 C1 I1 121.7(11) . . ?
C6 C1 I1 119.1(11) . . ?
C6 C1 C2 119.0(14) . . ?
C1 C2 S1 118.6(12) . . ?
C3 C2 S1 119.6(12) . . ?
C3 C2 C1 121.8(14) . . ?
C2 C3 H3A 120.2 . . ?
C2 C3 C4 119.5(14) . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(14) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(15) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.3(14) . . ?
C5 C6 H6 120.4 . . ?
C8 C7 S1 108.8(11) . . ?
C8 C7 C10 110.9(13) . . ?
C9 C7 S1 105.2(11) . . ?
C9 C7 C8 111.0(12) . . ?
C9 C7 C10 112.5(13) . . ?
C10 C7 S1 108.1(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F1 B1 F2 110.0(15) . . ?
F1 B1 F4 110.2(15) . . ?
F3 B1 F1 110.3(16) . . ?
F3 B1 F2 109.5(15) . . ?
F3 B1 F4 109.5(15) . . ?
F4 B1 F2 107.4(15) . . ?

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
I1 C1 C2 S1 6.0(17) . . . . ?
I1 C1 C2 C3 -175.2(11) . . . . ?
I1 C1 C6 C5 175.8(11) . . . . ?
S1 C2 C3 C4 178.6(11) . . . . ?
O1 S1 O2 I1 137.2(6) . . . . ?
O1 S1 C2 C1 -140.8(12) . . . . ?
O1 S1 C2 C3 40.4(14) . . . . ?
O1 S1 C7 C8 -174.1(10) . . . . ?
O1 S1 C7 C9 67.0(11) . . . . ?
O1 S1 C7 C10 -53.5(12) . . . . ?
O2 S1 C2 C1 -14.9(14) . . . . ?
O2 S1 C2 C3 166.3(12) . . . . ?
O2 S1 C7 C8 57.6(12) . . . . ?
O2 S1 C7 C9 -61.4(11) . . . . ?
O2 S1 C7 C10 178.2(10) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 S1 O2 I1 15.9(8) . . . . ?
C2 S1 C7 C8 -54.3(12) . . . . ?
C2 S1 C7 C9 -173.3(9) . . . . ?
C2 S1 C7 C10 66.3(12) . . . . ?
C2 C1 C6 C5 0(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C1 -1(2) . . . . ?
C6 C1 C2 S1 -178.4(11) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
C7 S1 O2 I1 -99.0(7) . . . . ?
C7 S1 C2 C1 99.7(13) . . . . ?
C7 S1 C2 C3 -79.1(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pt_3_2b_0m
_database_code_depnum_ccdc_archive 'CCDC 2176974'
loop_
_audit_author_name
_audit_author_address
'Richard R Thompson'
;TAMU
United States of America
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H16 I O1 S, Cl O1'
_chemical_formula_sum            'C11 H16 Cl I O8 S'
_chemical_formula_weight         470.65
_chemical_absolute_configuration unk
_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'
Cl Cl 0.1484 0.1585 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   5.7361(2)
_cell_length_b                   16.5918(7)
_cell_length_c                   17.3437(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1650.64(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.263
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1389 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.8690.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36452
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.181
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4621
_reflns_number_total             4881
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.999
_refine_diff_density_min         -2.567
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Flack x determined using 1771 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      0.944
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Free rotating group:
 O1(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
I1 I 0.16103(7) 0.69462(2) 0.37505(2) 0.01214(12) Uani 1 1 d . . . . .
S1 S 0.1903(3) 0.72091(10) 0.18177(10) 0.0133(3) Uani 1 1 d . . . . .
O4 O 0.3000(10) 0.7194(3) 0.4734(3) 0.0164(10) Uani 1 1 d . . . . .
H1 H 0.37(2) 0.677(6) 0.489(7) 0.04(3) Uiso 1 1 d . . . . .
O3 O 0.0398(9) 0.6840(3) 0.2404(3) 0.0194(11) Uani 1 1 d . . . . .
O2 O 0.0798(9) 0.7699(3) 0.1243(4) 0.0220(11) Uani 1 1 d . . . . .
O1 O 0.8425(11) 0.9335(3) 0.2141(3) 0.0238(12) Uani 1 1 d . . . . .
C1 C 0.3955(11) 0.7691(4) 0.3160(4) 0.0114(12) Uani 1 1 d . . . . .
C2 C 0.3851(12) 0.7796(4) 0.2367(4) 0.0114(12) Uani 1 1 d . . . . .
C3 C 0.5284(13) 0.8349(4) 0.1988(4) 0.0154(13) Uani 1 1 d . . . . .
H3 H 0.516848 0.842667 0.144705 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6898(13) 0.8789(4) 0.2427(4) 0.0154(13) Uani 1 1 d . . . . .
C5 C 0.7052(14) 0.8662(5) 0.3227(5) 0.0197(15) Uani 1 1 d . . . . .
H5 H 0.818352 0.894640 0.352025 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5566(12) 0.8124(4) 0.3591(4) 0.0140(12) Uani 1 1 d . . . . .
H6 H 0.564895 0.805191 0.413338 0.017 Uiso 1 1 calc R U . . .
C7 C 0.8321(15) 0.9515(5) 0.1336(4) 0.0250(16) Uani 1 1 d . . . . .
H7A H 0.870604 0.903121 0.103883 0.037 Uiso 1 1 calc R U . . .
H7B H 0.943985 0.994335 0.121514 0.037 Uiso 1 1 calc R U . . .
H7C H 0.674407 0.969523 0.120268 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3553(12) 0.6405(4) 0.1358(4) 0.0170(13) Uani 1 1 d . . . . .
C9 C 0.1725(15) 0.5879(5) 0.0972(5) 0.0286(18) Uani 1 1 d . . . . .
H9A H 0.058358 0.570128 0.135647 0.043 Uiso 1 1 calc R U . . .
H9B H 0.248071 0.540703 0.074125 0.043 Uiso 1 1 calc R U . . .
H9C H 0.093095 0.618846 0.056843 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5182(15) 0.6780(5) 0.0754(5) 0.0243(17) Uani 1 1 d . . . . .
H10A H 0.429277 0.714954 0.042564 0.036 Uiso 1 1 calc R U . . .
H10B H 0.586419 0.635264 0.043659 0.036 Uiso 1 1 calc R U . . .
H10C H 0.642823 0.707799 0.101548 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4927(15) 0.5946(5) 0.1966(5) 0.0220(15) Uani 1 1 d . . . . .
H11A H 0.581969 0.632769 0.228027 0.033 Uiso 1 1 calc R U . . .
H11B H 0.599894 0.557016 0.171218 0.033 Uiso 1 1 calc R U . . .
H11C H 0.384905 0.564512 0.229587 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7281(3) 0.56402(10) 0.47634(10) 0.0161(3) Uani 1 1 d . . . . .
O5 O 0.6762(12) 0.5989(4) 0.4016(3) 0.0253(12) Uani 1 1 d . . . . .
O6 O 0.9692(11) 0.5793(4) 0.4950(3) 0.0250(12) Uani 1 1 d . . . . .
O7 O 0.5812(11) 0.6027(4) 0.5343(4) 0.0293(14) Uani 1 1 d . . . . .
O8 O 0.6842(12) 0.4796(3) 0.4753(4) 0.0285(13) 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 apprO4imate (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 O4 1.927(5) . ?
I1 O3 2.442(5) . ?
I1 C1 2.093(6) . ?
S1 O3 1.468(6) . ?
S1 O2 1.434(6) . ?
S1 C2 1.761(7) . ?
S1 C8 1.819(7) . ?
O4 H1 0.87(11) . ?
O1 C4 1.355(9) . ?
O1 C7 1.428(9) . ?
C1 C2 1.389(9) . ?
C1 C6 1.388(9) . ?
C2 C3 1.396(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(10) . ?
C4 C5 1.406(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(10) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.520(10) . ?
C8 C10 1.535(11) . ?
C8 C11 1.521(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Cl1 O5 1.451(6) . ?
Cl1 O6 1.443(6) . ?
Cl1 O7 1.461(6) . ?
Cl1 O8 1.424(6) . ?

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 I1 O3 168.3(2) . . ?
O4 I1 C1 92.3(3) . . ?
C1 I1 O3 76.0(2) . . ?
O3 S1 C2 103.2(3) . . ?
O3 S1 C8 107.7(3) . . ?
O2 S1 O3 117.3(3) . . ?
O2 S1 C2 110.1(3) . . ?
O2 S1 C8 109.9(4) . . ?
C2 S1 C8 108.2(3) . . ?
I1 O4 H1 108(7) . . ?
S1 O3 I1 117.7(3) . . ?
C4 O1 C7 118.1(7) . . ?
C2 C1 I1 122.1(5) . . ?
C6 C1 I1 118.1(5) . . ?
C6 C1 C2 119.8(6) . . ?
C1 C2 S1 119.6(5) . . ?
C1 C2 C3 121.5(6) . . ?
C3 C2 S1 118.9(5) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(7) . . ?
C4 C3 H3 120.8 . . ?
O1 C4 C3 125.1(7) . . ?
O1 C4 C5 114.9(6) . . ?
C3 C4 C5 119.9(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.9(6) . . ?
C5 C6 H6 120.1 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 S1 104.8(5) . . ?
C9 C8 C10 110.6(6) . . ?
C9 C8 C11 112.0(7) . . ?
C10 C8 S1 108.6(5) . . ?
C11 C8 S1 109.4(5) . . ?
C11 C8 C10 111.1(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 Cl1 O7 108.7(4) . . ?
O6 Cl1 O5 109.1(4) . . ?
O6 Cl1 O7 108.7(4) . . ?
O8 Cl1 O5 110.1(4) . . ?
O8 Cl1 O6 110.2(4) . . ?
O8 Cl1 O7 109.8(4) . . ?

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
I1 C1 C2 S1 -6.9(8) . . . . ?
I1 C1 C2 C3 174.0(5) . . . . ?
I1 C1 C6 C5 -176.0(6) . . . . ?
S1 C2 C3 C4 -177.4(5) . . . . ?
O3 S1 C2 C1 12.3(7) . . . . ?
O3 S1 C2 C3 -168.6(6) . . . . ?
O3 S1 C8 C9 63.0(6) . . . . ?
O3 S1 C8 C10 -178.7(5) . . . . ?
O3 S1 C8 C11 -57.3(6) . . . . ?
O2 S1 O3 I1 -133.0(3) . . . . ?
O2 S1 C2 C1 138.3(6) . . . . ?
O2 S1 C2 C3 -42.6(7) . . . . ?
O2 S1 C8 C9 -65.8(6) . . . . ?
O2 S1 C8 C10 52.4(6) . . . . ?
O2 S1 C8 C11 173.9(5) . . . . ?
O1 C4 C5 C6 179.3(7) . . . . ?
C1 C2 C3 C4 1.7(11) . . . . ?
C2 S1 O3 I1 -11.8(4) . . . . ?
C2 S1 C8 C9 174.0(6) . . . . ?
C2 S1 C8 C10 -67.7(6) . . . . ?
C2 S1 C8 C11 53.7(6) . . . . ?
C2 C1 C6 C5 0.3(11) . . . . ?
C2 C3 C4 O1 178.8(7) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C3 C4 C5 C6 -2.2(12) . . . . ?
C4 C5 C6 C1 1.8(11) . . . . ?
C6 C1 C2 S1 176.9(5) . . . . ?
C6 C1 C2 C3 -2.1(11) . . . . ?
C7 O1 C4 C3 3.5(11) . . . . ?
C7 O1 C4 C5 -178.0(7) . . . . ?
C8 S1 O3 I1 102.5(4) . . . . ?
C8 S1 C2 C1 -101.6(6) . . . . ?
C8 S1 C2 C3 77.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hiresolution
_database_code_depnum_ccdc_archive 'CCDC 2189772'
loop_
_audit_author_name
_audit_author_address
'Richard R Thompson'
;TAMU
United States of America
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H30 I2 O7.5 S2, Cl O4'
_chemical_formula_sum            'C22 H30 Cl I2 O11.50 S2'
_chemical_formula_weight         831.85
_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'
Cl Cl 0.1484 0.1585 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   33.080(3)
_cell_length_b                   9.9990(9)
_cell_length_c                   20.9926(19)
_cell_angle_alpha                90
_cell_angle_beta                 121.8420(10)
_cell_angle_gamma                90
_cell_volume                     5898.6(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0808 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8962.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             3272
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49267
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.002
_diffrn_reflns_theta_min         1.956
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5742
_reflns_number_total             7130
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.102
_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)+(0.0033P)²+25.6211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O9(0.667) O10(0.667) O11(0.667) O12(0.667) O14(0.33333)
 O13(0.33333) O15(0.33333) O16(0.33333)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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
I1 I 0.32635(2) 0.51092(2) 0.16170(2) 0.02610(6) Uani 1 1 d . . . . .
I2 I 0.44501(2) 0.63734(2) 0.23865(2) 0.02281(6) Uani 1 1 d . . . . .
S1 S 0.21080(3) 0.58447(9) 0.10556(5) 0.02455(19) Uani 1 1 d . . . . .
S2 S 0.37334(3) 0.91106(8) 0.24739(5) 0.01953(17) Uani 1 1 d . . . . .
O1 O 0.25524(9) 0.7196(3) 0.36542(14) 0.0331(6) Uani 1 1 d . . . . .
O2 O 0.17176(9) 0.5080(3) 0.09724(15) 0.0329(6) Uani 1 1 d . . . . .
O3 O 0.23770(9) 0.5290(2) 0.07452(14) 0.0286(6) Uani 1 1 d . . . . .
O4 O 0.39079(8) 0.5103(2) 0.24119(15) 0.0295(6) Uani 1 1 d . . . . .
O5 O 0.47566(9) 0.8790(3) 0.53318(13) 0.0341(6) Uani 1 1 d . . . . .
O6 O 0.33900(8) 0.9525(2) 0.26570(13) 0.0258(5) Uani 1 1 d . . . . .
O7 O 0.35836(8) 0.8171(2) 0.18700(13) 0.0236(5) Uani 1 1 d . . . . .
O8 O 0.500000 0.7491(3) 0.250000 0.0305(9) Uani 1 2 d S T P . .
C1 C 0.28755(16) 0.7262(4) 0.4444(2) 0.0330(9) Uani 1 1 d . . . . .
C2 C 0.27283(13) 0.6765(3) 0.3236(2) 0.0254(8) Uani 1 1 d . . . . .
C3 C 0.23937(13) 0.6508(4) 0.2492(2) 0.0264(8) Uani 1 1 d . . . . .
C4 C 0.25350(12) 0.6093(3) 0.2011(2) 0.0245(8) Uani 1 1 d . . . . .
C5 C 0.30181(12) 0.5872(3) 0.2290(2) 0.0228(8) Uani 1 1 d . . . . .
C6 C 0.33474(13) 0.6093(3) 0.3031(2) 0.0255(8) Uani 1 1 d . . . . .
C7 C 0.32070(13) 0.6564(4) 0.3508(2) 0.0272(8) Uani 1 1 d . . . . .
C8 C 0.18911(13) 0.7461(4) 0.0624(2) 0.0295(8) Uani 1 1 d . . . . .
C9 C 0.15988(18) 0.8090(5) 0.0916(3) 0.0427(11) Uani 1 1 d . . . . .
C10 C 0.15783(17) 0.7163(5) -0.0208(2) 0.0370(10) Uani 1 1 d . . . . .
C11 C 0.23146(17) 0.8322(4) 0.0794(3) 0.0386(10) Uani 1 1 d . . . . .
C12 C 0.44500(16) 0.9774(5) 0.5352(3) 0.0395(10) Uani 1 1 d . . . . .
C13 C 0.46448(13) 0.8329(4) 0.4651(2) 0.0275(8) Uani 1 1 d . . . . .
C14 C 0.42844(12) 0.8849(4) 0.39733(19) 0.0222(7) Uani 1 1 d . . . . .
C15 C 0.42181(12) 0.8359(3) 0.33036(19) 0.0219(7) Uani 1 1 d . . . . .
C16 C 0.45077(12) 0.7330(3) 0.33181(19) 0.0221(7) Uani 1 1 d . . . . .
C17 C 0.48535(13) 0.6789(4) 0.3999(2) 0.0286(8) Uani 1 1 d . . . . .
C18 C 0.49248(14) 0.7286(4) 0.4662(2) 0.0335(9) Uani 1 1 d . . . . .
C19 C 0.39608(12) 1.0595(3) 0.2270(2) 0.0232(7) Uani 1 1 d . . . . .
C20 C 0.35370(14) 1.1125(4) 0.1539(2) 0.0291(9) Uani 1 1 d . . . . .
C21 C 0.41232(17) 1.1599(4) 0.2903(2) 0.0342(9) Uani 1 1 d . . . . .
C22 C 0.43659(15) 1.0186(4) 0.2163(3) 0.0315(9) Uani 1 1 d . . . . .
Cl1 Cl 0.41529(3) 0.40108(9) 0.08048(5) 0.0299(2) Uani 1 1 d . . . . .
O9 O 0.46017(14) 0.4272(5) 0.1458(2) 0.0397(10) Uani 0.667 1 d . . P A 1
O10 O 0.40587(16) 0.2630(4) 0.0678(3) 0.0499(13) Uani 0.667 1 d . . P A 1
O11 O 0.3782(3) 0.4700(7) 0.0793(6) 0.0393(17) Uani 0.667 1 d . . P A 1
O12 O 0.41898(16) 0.4521(5) 0.0171(3) 0.0432(11) Uani 0.667 1 d . . P A 1
O14 O 0.4378(3) 0.5243(9) 0.1045(5) 0.044(2) Uani 0.3333 1 d . . P A 2
O13 O 0.4047(3) 0.3599(11) 0.0141(5) 0.045(2) Uani 0.3333 1 d . . P A 2
O15 O 0.4409(4) 0.3069(11) 0.1419(6) 0.066(3) Uani 0.3333 1 d . . P A 2
O16 O 0.3680(6) 0.4223(16) 0.0804(12) 0.041(4) Uani 0.3333 1 d . . P A 2
H20A H 0.3269(13) 1.128(3) 0.1590(19) 0.026(10) Uiso 1 1 d . . . . .
H10A H 0.1312(13) 0.662(3) -0.0310(19) 0.022(9) Uiso 1 1 d . . . . .
H22A H 0.4473(12) 1.098(4) 0.204(2) 0.027(10) Uiso 1 1 d . . . . .
H7 H 0.3429(12) 0.672(3) 0.399(2) 0.020(10) Uiso 1 1 d . . . . .
H17 H 0.5054(13) 0.604(4) 0.402(2) 0.032(10) Uiso 1 1 d . . . . .
H6 H 0.3659(13) 0.593(4) 0.321(2) 0.029(10) Uiso 1 1 d . . . . .
H12A H 0.4448(13) 1.060(4) 0.508(2) 0.037(11) Uiso 1 1 d . . . . .
H20B H 0.3650(14) 1.188(4) 0.142(2) 0.040(12) Uiso 1 1 d . . . . .
H11A H 0.2194(14) 0.919(4) 0.052(2) 0.039(11) Uiso 1 1 d . . . . .
H22B H 0.4258(13) 0.955(4) 0.177(2) 0.027(10) Uiso 1 1 d . . . . .
H9A H 0.1459(14) 0.883(4) 0.064(2) 0.037(12) Uiso 1 1 d . . . . .
H21A H 0.4199(14) 1.237(4) 0.278(2) 0.042(12) Uiso 1 1 d . . . . .
H1A H 0.3136(13) 0.788(4) 0.459(2) 0.030(10) Uiso 1 1 d . . . . .
H12B H 0.4580(14) 1.002(4) 0.584(2) 0.038(11) Uiso 1 1 d . . . . .
H18 H 0.5172(13) 0.696(4) 0.515(2) 0.034(11) Uiso 1 1 d . . . . .
H12C H 0.4148(14) 0.943(4) 0.516(2) 0.029(10) Uiso 1 1 d . . . . .
H20C H 0.3420(14) 1.047(4) 0.114(2) 0.038(11) Uiso 1 1 d . . . . .
H14 H 0.4081(13) 0.945(4) 0.399(2) 0.029(10) Uiso 1 1 d . . . . .
H9B H 0.1369(16) 0.742(4) 0.088(2) 0.050(14) Uiso 1 1 d . . . . .
H10B H 0.1759(14) 0.675(4) -0.041(2) 0.047(12) Uiso 1 1 d . . . . .
H21B H 0.3876(15) 1.183(4) 0.303(2) 0.050(13) Uiso 1 1 d . . . . .
H11B H 0.2525(15) 0.856(4) 0.132(2) 0.043(12) Uiso 1 1 d . . . . .
H21C H 0.4399(15) 1.131(4) 0.337(2) 0.046(12) Uiso 1 1 d . . . . .
H10C H 0.1460(15) 0.797(4) -0.045(2) 0.046(13) Uiso 1 1 d . . . . .
H1B H 0.2706(14) 0.755(4) 0.465(2) 0.039(12) Uiso 1 1 d . . . . .
H11C H 0.2525(14) 0.793(4) 0.068(2) 0.040(12) Uiso 1 1 d . . . . .
H9C H 0.1806(15) 0.829(4) 0.145(3) 0.044(12) Uiso 1 1 d . . . . .
H3 H 0.2076(15) 0.661(4) 0.232(2) 0.051(13) Uiso 1 1 d . . . . .
H22C H 0.4636(15) 0.984(4) 0.263(2) 0.046(12) Uiso 1 1 d . . . . .
H1C H 0.3021(14) 0.639(4) 0.463(2) 0.046(12) Uiso 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
I1 O4 1.891(2) . ?
I1 C5 2.109(3) . ?
I2 O4 2.221(2) . ?
I2 O8 2.0386(19) . ?
I2 C16 2.094(3) . ?
S1 O2 1.430(2) . ?
S1 O3 1.461(2) . ?
S1 C4 1.757(4) . ?
S1 C8 1.806(4) . ?
S2 O6 1.439(2) . ?
S2 O7 1.440(2) . ?
S2 C15 1.795(3) . ?
S2 C19 1.815(3) . ?
O1 C1 1.423(5) . ?
O1 C2 1.354(4) . ?
O5 C12 1.429(5) . ?
O5 C13 1.354(4) . ?
C1 H1A 0.97(4) . ?
C1 H1B 0.91(4) . ?
C1 H1C 0.97(4) . ?
C2 C3 1.381(5) . ?
C2 C7 1.386(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.92(4) . ?
C4 C5 1.399(5) . ?
C5 C6 1.367(5) . ?
C6 C7 1.389(5) . ?
C6 H6 0.91(4) . ?
C7 H7 0.89(3) . ?
C8 C9 1.527(5) . ?
C8 C10 1.519(5) . ?
C8 C11 1.518(6) . ?
C9 H9A 0.91(4) . ?
C9 H9B 0.98(4) . ?
C9 H9C 0.97(4) . ?
C10 H10A 0.96(4) . ?
C10 H10B 1.00(4) . ?
C10 H10C 0.93(4) . ?
C11 H11A 1.00(4) . ?
C11 H11B 0.98(4) . ?
C11 H11C 0.94(4) . ?
C12 H12A 1.00(4) . ?
C12 H12B 0.92(4) . ?
C12 H12C 0.92(4) . ?
C13 C14 1.388(5) . ?
C13 C18 1.387(5) . ?
C14 C15 1.393(5) . ?
C14 H14 0.92(4) . ?
C15 C16 1.395(5) . ?
C16 C17 1.386(5) . ?
C17 C18 1.375(5) . ?
C17 H17 0.98(4) . ?
C18 H18 0.97(4) . ?
C19 C20 1.527(5) . ?
C19 C21 1.520(5) . ?
C19 C22 1.526(5) . ?
C20 H20A 0.96(4) . ?
C20 H20B 0.93(4) . ?
C20 H20C 0.97(4) . ?
C21 H21A 0.89(4) . ?
C21 H21B 1.01(4) . ?
C21 H21C 0.97(4) . ?
C22 H22A 0.96(4) . ?
C22 H22B 0.96(4) . ?
C22 H22C 0.98(4) . ?
Cl1 O9 1.416(4) . ?
Cl1 O10 1.409(4) . ?
Cl1 O11 1.398(8) . ?
Cl1 O12 1.489(4) . ?
Cl1 O14 1.390(8) . ?
Cl1 O13 1.310(8) . ?
Cl1 O15 1.453(9) . ?
Cl1 O16 1.580(16) . ?

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 I1 C5 93.62(12) . . ?
O8 I2 O4 172.98(7) . . ?
O8 I2 C16 90.26(10) . . ?
C16 I2 O4 85.15(11) . . ?
O2 S1 O3 117.73(15) . . ?
O2 S1 C4 110.22(16) . . ?
O2 S1 C8 108.85(17) . . ?
O3 S1 C4 104.50(16) . . ?
O3 S1 C8 106.90(16) . . ?
C4 S1 C8 108.24(17) . . ?
O6 S2 O7 118.03(15) . . ?
O6 S2 C15 106.76(15) . . ?
O6 S2 C19 108.14(15) . . ?
O7 S2 C15 107.31(15) . . ?
O7 S2 C19 108.59(15) . . ?
C15 S2 C19 107.59(16) . . ?
C2 O1 C1 117.0(3) . . ?
I1 O4 I2 121.72(12) . . ?
C13 O5 C12 117.5(3) . . ?
I2 O8 I2 113.55(16) . 2_655 ?
O1 C1 H1A 113(2) . . ?
O1 C1 H1B 107(3) . . ?
O1 C1 H1C 110(2) . . ?
H1A C1 H1B 109(3) . . ?
H1A C1 H1C 106(3) . . ?
H1B C1 H1C 113(3) . . ?
O1 C2 C3 115.5(3) . . ?
O1 C2 C7 124.6(3) . . ?
C3 C2 C7 119.9(3) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119(3) . . ?
C4 C3 H3 121(3) . . ?
C3 C4 S1 119.9(3) . . ?
C3 C4 C5 119.5(3) . . ?
C5 C4 S1 120.6(3) . . ?
C4 C5 I1 122.3(3) . . ?
C6 C5 I1 117.6(2) . . ?
C6 C5 C4 120.0(3) . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119(2) . . ?
C7 C6 H6 121(2) . . ?
C2 C7 C6 119.7(4) . . ?
C2 C7 H7 121(2) . . ?
C6 C7 H7 119(2) . . ?
C9 C8 S1 109.7(3) . . ?
C10 C8 S1 104.5(3) . . ?
C10 C8 C9 110.6(4) . . ?
C11 C8 S1 108.4(3) . . ?
C11 C8 C9 111.9(4) . . ?
C11 C8 C10 111.5(4) . . ?
C8 C9 H9A 107(3) . . ?
C8 C9 H9B 108(3) . . ?
C8 C9 H9C 109(2) . . ?
H9A C9 H9B 113(4) . . ?
H9A C9 H9C 113(3) . . ?
H9B C9 H9C 106(4) . . ?
C8 C10 H10A 111(2) . . ?
C8 C10 H10B 112(2) . . ?
C8 C10 H10C 107(3) . . ?
H10A C10 H10B 111(3) . . ?
H10A C10 H10C 107(3) . . ?
H10B C10 H10C 108(4) . . ?
C8 C11 H11A 109(2) . . ?
C8 C11 H11B 115(2) . . ?
C8 C11 H11C 115(2) . . ?
H11A C11 H11B 106(3) . . ?
H11A C11 H11C 110(3) . . ?
H11B C11 H11C 103(3) . . ?
O5 C12 H12A 110(2) . . ?
O5 C12 H12B 107(2) . . ?
O5 C12 H12C 111(2) . . ?
H12A C12 H12B 106(3) . . ?
H12A C12 H12C 112(3) . . ?
H12B C12 H12C 110(3) . . ?
O5 C13 C14 124.2(3) . . ?
O5 C13 C18 115.5(3) . . ?
C18 C13 C14 120.2(3) . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 117(2) . . ?
C15 C14 H14 123(2) . . ?
C14 C15 S2 114.6(3) . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 S2 125.6(3) . . ?
C15 C16 I2 126.4(3) . . ?
C17 C16 I2 113.8(3) . . ?
C17 C16 C15 119.6(3) . . ?
C16 C17 H17 121(2) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 118(2) . . ?
C13 C18 H18 117(2) . . ?
C17 C18 C13 119.9(4) . . ?
C17 C18 H18 123(2) . . ?
C20 C19 S2 104.2(2) . . ?
C21 C19 S2 109.4(3) . . ?
C21 C19 C20 111.3(3) . . ?
C21 C19 C22 111.9(3) . . ?
C22 C19 S2 108.7(2) . . ?
C22 C19 C20 111.0(3) . . ?
C19 C20 H20A 111(2) . . ?
C19 C20 H20B 105(2) . . ?
C19 C20 H20C 112(2) . . ?
H20A C20 H20B 115(3) . . ?
H20A C20 H20C 104(3) . . ?
H20B C20 H20C 110(3) . . ?
C19 C21 H21A 110(3) . . ?
C19 C21 H21B 115(2) . . ?
C19 C21 H21C 114(3) . . ?
H21A C21 H21B 106(3) . . ?
H21A C21 H21C 107(4) . . ?
H21B C21 H21C 105(3) . . ?
C19 C22 H22A 107(2) . . ?
C19 C22 H22B 111(2) . . ?
C19 C22 H22C 111(2) . . ?
H22A C22 H22B 110(3) . . ?
H22A C22 H22C 107(3) . . ?
H22B C22 H22C 111(3) . . ?
O9 Cl1 O12 105.3(3) . . ?
O10 Cl1 O9 112.2(3) . . ?
O10 Cl1 O12 106.3(3) . . ?
O11 Cl1 O9 112.9(4) . . ?
O11 Cl1 O10 112.0(3) . . ?
O11 Cl1 O12 107.5(4) . . ?
O14 Cl1 O15 107.6(7) . . ?
O14 Cl1 O16 102.9(7) . . ?
O13 Cl1 O14 117.1(6) . . ?
O13 Cl1 O15 116.3(7) . . ?
O13 Cl1 O16 109.4(9) . . ?
O15 Cl1 O16 101.6(8) . . ?

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
I1 C5 C6 C7 -178.4(3) . . . . ?
I2 C16 C17 C18 -178.2(3) . . . . ?
S1 C4 C5 I1 -4.3(4) . . . . ?
S1 C4 C5 C6 178.8(3) . . . . ?
S2 C15 C16 I2 -1.0(4) . . . . ?
S2 C15 C16 C17 -176.4(3) . . . . ?
O1 C2 C3 C4 178.5(3) . . . . ?
O1 C2 C7 C6 178.7(3) . . . . ?
O2 S1 C4 C3 -47.0(3) . . . . ?
O2 S1 C4 C5 132.8(3) . . . . ?
O2 S1 C8 C9 51.0(3) . . . . ?
O2 S1 C8 C10 -67.6(3) . . . . ?
O2 S1 C8 C11 173.4(3) . . . . ?
O3 S1 C4 C3 -174.4(3) . . . . ?
O3 S1 C4 C5 5.4(3) . . . . ?
O3 S1 C8 C9 179.1(3) . . . . ?
O3 S1 C8 C10 60.6(3) . . . . ?
O3 S1 C8 C11 -58.4(3) . . . . ?
O5 C13 C14 C15 175.8(3) . . . . ?
O5 C13 C18 C17 -177.0(3) . . . . ?
O6 S2 C15 C14 -28.5(3) . . . . ?
O6 S2 C15 C16 149.1(3) . . . . ?
O6 S2 C19 C20 -68.1(3) . . . . ?
O6 S2 C19 C21 51.1(3) . . . . ?
O6 S2 C19 C22 173.5(3) . . . . ?
O7 S2 C15 C14 -155.9(2) . . . . ?
O7 S2 C15 C16 21.7(3) . . . . ?
O7 S2 C19 C20 61.1(3) . . . . ?
O7 S2 C19 C21 -179.7(3) . . . . ?
O7 S2 C19 C22 -57.3(3) . . . . ?
C1 O1 C2 C3 170.0(3) . . . . ?
C1 O1 C2 C7 -9.3(5) . . . . ?
C2 C3 C4 S1 -177.0(3) . . . . ?
C2 C3 C4 C5 3.1(5) . . . . ?
C3 C2 C7 C6 -0.5(5) . . . . ?
C3 C4 C5 I1 175.6(3) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 S1 C8 C9 -68.8(3) . . . . ?
C4 S1 C8 C10 172.6(3) . . . . ?
C4 S1 C8 C11 53.6(3) . . . . ?
C4 C5 C6 C7 -1.4(5) . . . . ?
C5 I1 O4 I2 -116.38(15) . . . . ?
C5 C6 C7 C2 2.3(5) . . . . ?
C7 C2 C3 C4 -2.2(5) . . . . ?
C8 S1 C4 C3 71.9(3) . . . . ?
C8 S1 C4 C5 -108.3(3) . . . . ?
C12 O5 C13 C14 7.3(5) . . . . ?
C12 O5 C13 C18 -174.0(3) . . . . ?
C13 C14 C15 S2 179.1(3) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C13 C18 C17 1.7(6) . . . . ?
C14 C15 C16 I2 176.5(2) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C15 S2 C19 C20 177.0(2) . . . . ?
C15 S2 C19 C21 -63.9(3) . . . . ?
C15 S2 C19 C22 58.5(3) . . . . ?
C15 C16 C17 C18 -2.2(5) . . . . ?
C16 C17 C18 C13 0.8(6) . . . . ?
C18 C13 C14 C15 -2.8(5) . . . . ?
C19 S2 C15 C14 87.4(3) . . . . ?
C19 S2 C15 C16 -95.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_PT_3_50_DCM_Pent_100mm_autored
_database_code_depnum_ccdc_archive 'CCDC 2176975'
loop_
_audit_author_name
_audit_author_address
'Richard R Thompson'
;TAMU
United States of America
;
_audit_update_record             
;
2022-06-04 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
# Added during the CSD deposition process: Saturday 04 June 2022 07:46 PM
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT430_PT_3_50_DCM_Pent_100mm_autored 
;
PROBLEM: Short Inter D...A Contact  O2       ..O7       .       2.84 Ang.
RESPONSE: These short contacts are the result of dative/halogen bonding between independent molecules
;
_vrf_PLAT434_PT_3_50_DCM_Pent_100mm_autored 
;
PROBLEM: Short Inter HL..HL Contact I2       ..I3       .       3.46 Ang.
RESPONSE: These short contacts are the result of dative/halogen bonding between independent molecules
;
# Added during the CSD deposition process: Saturday 04 June 2022 07:44 PM
# end Validation Reply Form

_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         'C11 H15 I O5 S, C H2 Cl2'
_chemical_formula_sum            'C12 H17 Cl2 I O5 S'
_chemical_formula_weight         475.173
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   13.6039(7)
_cell_length_b                   14.7431(8)
_cell_length_c                   23.6714(8)
_cell_angle_alpha                84.158(4)
_cell_angle_beta                 73.474(4)
_cell_angle_gamma                68.652(5)
_cell_volume                     4239.2(4)
_cell_formula_units_Z            10
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5196
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1345 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.6974.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2361.427
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.046
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_Laue_measured_fraction_full 0.9999
_diffrn_reflns_Laue_measured_fraction_max 0.8975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            166139
_diffrn_reflns_point_group_measured_fraction_full 0.9999
_diffrn_reflns_point_group_measured_fraction_max 0.8975
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.79
_diffrn_reflns_theta_min         1.67
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.8975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                15053
_reflns_number_total             21788
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.1896
_refine_diff_density_min         -2.2554
_refine_diff_density_rms         0.4672
_refine_ls_d_res_high            0.7152
_refine_ls_d_res_low             12.2105
_refine_ls_goodness_of_fit_ref   1.0381
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    125
_refine_ls_number_parameters     966
_refine_ls_number_reflns         21788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.0381
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+18.2321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1338
_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.a Secondary CH2 refined with riding coordinates:
 C58(H58b,H58a), C56(H56a,H56b), C57(H57a,H57b), C59(H59a,H59b), C60(H60a,H60b)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C36(H36), C3(H3), C38(H38), C39(H39), C47(H47), C27(H27), C25(H25),
 C28(H28), C6(H6), C5(H5), C49(H49), C16(H16), C50(H50), C17(H17)
2.c Idealised Me refined as rotating group:
 C55(H55a,H55b,H55c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C31(H31a,H31b,
 H31c), C32(H32a,H32b,H32c), C29(H29a,H29b,H29c), C20(H20a,H20b,H20c), C33(H33a,
 H33b,H33c), C54(H54a,H54b,H54c), C43(H43a,H43b,H43c), C44(H44a,H44b,H44c),
 C40(H40a,H40b,H40c), C53(H53a,H53b,H53c), C42(H42a,H42b,H42c), C11(H11a,H11b,
 H11c), C10(H10a,H10b,H10c), C18(H18a,H18b,H18c), C51(H51a,H51b,H51c), C7(H7a,
 H7b,H7c), C9(H9a,H9b,H9c)
;
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_refinement_flags_posn
I1 I 0.05565(3) 0.89205(3) 0.540472(17) 0.01775(9) Uani 1.000000 .
S1 S -0.01585(13) 0.68187(12) 0.54327(7) 0.0206(3) Uani 1.000000 .
O1 O 0.0592(3) 0.9153(3) 0.46334(18) 0.0217(10) Uani 1.000000 .
O2 O 0.1611(3) 0.9349(3) 0.54600(19) 0.0217(10) Uani 1.000000 .
O3 O 0.3936(4) 0.4688(3) 0.4838(2) 0.0307(11) Uani 1.000000 .
O4 O -0.0725(3) 0.7864(3) 0.5439(2) 0.0256(10) Uani 1.000000 .
O5 O -0.0283(4) 0.6241(3) 0.5024(2) 0.0279(11) Uani 1.000000 .
C1 C 0.1602(5) 0.7418(5) 0.5293(3) 0.0185(13) Uani 1.000000 .
C2 C 0.1253(5) 0.6645(5) 0.5284(3) 0.0199(13) Uani 1.000000 .
C3 C 0.2004(5) 0.5714(5) 0.5132(3) 0.0237(14) Uani 1.000000 .
H3 H 0.1763(5) 0.5191(5) 0.5112(3) 0.0284(17) Uiso 1.000000 R
C4 C 0.3121(5) 0.5558(5) 0.5010(3) 0.0229(14) Uani 1.000000 .
C5 C 0.3461(5) 0.6322(5) 0.5051(3) 0.0268(15) Uani 1.000000 .
H5 H 0.4219(5) 0.6205(5) 0.4986(3) 0.0322(18) Uiso 1.000000 R
C6 C 0.2714(5) 0.7246(5) 0.5186(3) 0.0220(14) Uani 1.000000 .
H6 H 0.2957(5) 0.7767(5) 0.5207(3) 0.0264(17) Uiso 1.000000 R
C7 C 0.3635(6) 0.3857(5) 0.4823(3) 0.0338(17) Uani 1.000000 .
H7a H 0.317(3) 0.3985(14) 0.4555(16) 0.051(3) Uiso 1.000000 GR
H7b H 0.4297(7) 0.3288(9) 0.468(2) 0.051(3) Uiso 1.000000 GR
H7c H 0.324(3) 0.373(2) 0.5219(5) 0.051(3) Uiso 1.000000 GR
C8 C -0.0577(5) 0.6370(5) 0.6178(3) 0.0241(15) Uani 1.000000 .
C9 C -0.1791(6) 0.6560(7) 0.6276(4) 0.045(2) Uani 1.000000 .
H9a H -0.2188(9) 0.7262(7) 0.626(2) 0.067(3) Uiso 1.000000 GR
H9b H -0.1892(7) 0.624(3) 0.5966(14) 0.067(3) Uiso 1.000000 GR
H9c H -0.2076(12) 0.630(4) 0.6661(11) 0.067(3) Uiso 1.000000 GR
C10 C -0.0366(6) 0.6923(5) 0.6610(3) 0.0336(17) Uani 1.000000 .
H10a H 0.0416(9) 0.682(3) 0.6508(13) 0.050(3) Uiso 1.000000 GR
H10b H -0.079(3) 0.7619(7) 0.6592(15) 0.050(3) Uiso 1.000000 GR
H10c H -0.059(4) 0.668(2) 0.7010(4) 0.050(3) Uiso 1.000000 GR
C11 C 0.0060(7) 0.5281(5) 0.6198(3) 0.0390(19) Uani 1.000000 .
H11a H 0.004(4) 0.4959(8) 0.5860(13) 0.059(3) Uiso 1.000000 GR
H11b H 0.0821(12) 0.5177(5) 0.618(2) 0.059(3) Uiso 1.000000 GR
H11c H -0.027(3) 0.5007(9) 0.6564(11) 0.059(3) Uiso 1.000000 GR
I2 I 0.17360(3) 0.89851(3) 0.659727(17) 0.01833(10) Uani 1.000000 .
S2 S 0.19061(12) 1.12242(12) 0.68789(7) 0.0199(3) Uani 1.000000 .
O6 O 0.1934(3) 0.8473(3) 0.73018(19) 0.0228(10) Uani 1.000000 .
O7 O 0.0815(3) 0.8414(3) 0.65052(19) 0.0223(10) Uani 1.000000 .
O8 O -0.2176(4) 1.2667(3) 0.7796(2) 0.0305(11) Uani 1.000000 .
O9 O 0.2675(3) 1.0232(3) 0.67841(19) 0.0224(10) Uani 1.000000 .
O10 O 0.2000(4) 1.1820(3) 0.7290(2) 0.0258(10) Uani 1.000000 .
C12 C 0.0440(5) 1.0289(4) 0.6973(3) 0.0175(13) Uani 1.000000 .
C13 C 0.0583(5) 1.1123(5) 0.7114(3) 0.0195(13) Uani 1.000000 .
C14 C -0.0301(5) 1.1897(5) 0.7407(3) 0.0203(13) Uani 1.000000 .
H14 H -0.0194(5) 1.2454(5) 0.7509(3) 0.0243(16) Uiso 1.000000 R
C15 C -0.1359(5) 1.1850(5) 0.7553(3) 0.0231(14) Uani 1.000000 .
C16 C -0.1497(5) 1.1027(5) 0.7412(3) 0.0252(15) Uani 1.000000 .
H16 H -0.2211(5) 1.0995(5) 0.7510(3) 0.0302(18) Uiso 1.000000 R
C17 C -0.0606(5) 1.0245(5) 0.7130(3) 0.0250(15) Uani 1.000000 .
H17 H -0.0711(5) 0.9676(5) 0.7044(3) 0.0300(18) Uiso 1.000000 R
C18 C -0.3281(5) 1.2706(6) 0.7886(3) 0.0334(17) Uani 1.000000 .
H18a H -0.3371(12) 1.254(4) 0.7517(6) 0.050(3) Uiso 1.000000 GR
H18b H -0.3435(14) 1.224(3) 0.8191(15) 0.050(3) Uiso 1.000000 GR
H18c H -0.3792(6) 1.3363(11) 0.801(2) 0.050(3) Uiso 1.000000 GR
C19 C 0.1996(5) 1.1836(5) 0.6170(3) 0.0206(13) Uani 1.000000 .
C20 C 0.1199(5) 1.2880(5) 0.6249(3) 0.0272(15) Uani 1.000000 .
H20a H 0.0451(6) 1.2881(5) 0.6413(19) 0.041(2) Uiso 1.000000 GR
H20b H 0.138(2) 1.3221(10) 0.6519(16) 0.041(2) Uiso 1.000000 GR
H20c H 0.126(3) 1.3209(11) 0.5867(4) 0.041(2) Uiso 1.000000 GR
C21 C 0.3180(5) 1.1803(5) 0.5949(3) 0.0277(16) Uani 1.000000 .
H21a H 0.3338(12) 1.213(3) 0.6234(10) 0.042(2) Uiso 1.000000 GR
H21b H 0.3678(6) 1.1124(5) 0.5904(19) 0.042(2) Uiso 1.000000 GR
H21c H 0.3282(11) 1.213(3) 0.5568(10) 0.042(2) Uiso 1.000000 GR
C22 C 0.1755(5) 1.1271(5) 0.5750(3) 0.0221(14) Uani 1.000000 .
H22a H 0.232(2) 1.0619(12) 0.5683(15) 0.033(2) Uiso 1.000000 GR
H22b H 0.1034(16) 1.122(3) 0.5924(9) 0.033(2) Uiso 1.000000 GR
H22c H 0.176(3) 1.1617(16) 0.5374(7) 0.033(2) Uiso 1.000000 GR
I3 I 0.34716(3) 0.68561(3) 0.706019(18) 0.01899(10) Uani 1.000000 .
S3 S 0.33001(13) 0.46368(12) 0.67326(7) 0.0214(3) Uani 1.000000 .
O11 O 0.3489(4) 0.7364(3) 0.63284(19) 0.0249(10) Uani 1.000000 .
O12 O 0.4335(3) 0.7352(3) 0.72840(19) 0.0212(10) Uani 1.000000 .
O13 O 0.7394(4) 0.2946(3) 0.6237(2) 0.0304(11) Uani 1.000000 .
O14 O 0.2578(3) 0.5644(3) 0.6747(2) 0.0238(10) Uani 1.000000 .
O15 O 0.3357(4) 0.3998(3) 0.6294(2) 0.0271(11) Uani 1.000000 .
C23 C 0.4776(5) 0.5497(5) 0.6791(3) 0.0210(14) Uani 1.000000 .
C24 C 0.4627(5) 0.4671(5) 0.6648(3) 0.0197(13) Uani 1.000000 .
C25 C 0.5525(5) 0.3831(5) 0.6456(3) 0.0230(14) Uani 1.000000 .
H25 H 0.5426(5) 0.3274(5) 0.6348(3) 0.0276(17) Uiso 1.000000 R
C26 C 0.6572(5) 0.3810(5) 0.6423(3) 0.0246(15) Uani 1.000000 .
C27 C 0.6713(5) 0.4624(5) 0.6576(3) 0.0251(15) Uani 1.000000 .
H27 H 0.7428(5) 0.4606(5) 0.6556(3) 0.0302(18) Uiso 1.000000 R
C28 C 0.5815(5) 0.5471(5) 0.6759(3) 0.0245(15) Uani 1.000000 .
H28 H 0.5918(5) 0.6030(5) 0.6862(3) 0.0294(18) Uiso 1.000000 R
C29 C 0.8489(5) 0.2880(5) 0.6198(3) 0.0304(17) Uani 1.000000 .
H29a H 0.8674(14) 0.337(2) 0.5923(16) 0.046(2) Uiso 1.000000 GR
H29b H 0.8541(11) 0.299(3) 0.6588(5) 0.046(2) Uiso 1.000000 GR
H29c H 0.9001(7) 0.2231(12) 0.606(2) 0.046(2) Uiso 1.000000 GR
C30 C 0.2917(5) 0.4125(5) 0.7461(3) 0.0220(14) Uani 1.000000 .
C31 C 0.1748(5) 0.4160(5) 0.7531(3) 0.0280(16) Uani 1.000000 .
H31a H 0.1287(10) 0.4826(8) 0.746(2) 0.042(2) Uiso 1.000000 GR
H31b H 0.1758(7) 0.372(3) 0.7245(14) 0.042(2) Uiso 1.000000 GR
H31c H 0.1452(14) 0.396(3) 0.7931(7) 0.042(2) Uiso 1.000000 GR
C32 C 0.3694(6) 0.3080(5) 0.7485(3) 0.0276(15) Uani 1.000000 .
H32a H 0.370(3) 0.2700(9) 0.7166(12) 0.041(2) Uiso 1.000000 GR
H32b H 0.4434(9) 0.3078(5) 0.744(2) 0.041(2) Uiso 1.000000 GR
H32c H 0.345(2) 0.2791(12) 0.7865(8) 0.041(2) Uiso 1.000000 GR
C33 C 0.2940(6) 0.4763(5) 0.7920(3) 0.0303(16) Uani 1.000000 .
H33a H 0.3683(10) 0.477(3) 0.7846(12) 0.045(2) Uiso 1.000000 GR
H33b H 0.243(3) 0.5427(10) 0.7895(14) 0.045(2) Uiso 1.000000 GR
H33c H 0.272(4) 0.450(2) 0.8314(3) 0.045(2) Uiso 1.000000 GR
I4 I 0.39077(3) 0.71172(3) 0.848916(18) 0.02074(10) Uani 1.000000 .
S4 S 0.46301(13) 0.91363(13) 0.86903(7) 0.0238(4) Uani 1.000000 .
O16 O 0.3609(4) 0.6843(3) 0.92674(19) 0.0266(10) Uani 1.000000 .
O17 O 0.2903(4) 0.6769(3) 0.82919(19) 0.0247(10) Uani 1.000000 .
O18 O 0.0756(4) 1.1481(4) 0.8644(2) 0.0304(11) Uani 1.000000 .
O19 O 0.5081(4) 0.8081(3) 0.8754(2) 0.0278(11) Uani 1.000000 .
O20 O 0.4567(4) 0.9746(3) 0.9145(2) 0.0287(11) Uani 1.000000 .
C34 C 0.2948(5) 0.8641(5) 0.8544(3) 0.0220(14) Uani 1.000000 .
C35 C 0.3292(5) 0.9392(5) 0.8626(3) 0.0219(14) Uani 1.000000 .
C36 C 0.2581(5) 1.0353(5) 0.8678(3) 0.0226(14) Uani 1.000000 .
H36 H 0.2804(5) 1.0856(5) 0.8758(3) 0.0271(17) Uiso 1.000000 R
C37 C 0.1520(5) 1.0568(5) 0.8611(3) 0.0271(15) Uani 1.000000 .
C38 C 0.1197(5) 0.9817(5) 0.8513(3) 0.0258(15) Uani 1.000000 .
H38 H 0.0484(5) 0.9962(5) 0.8468(3) 0.0309(18) Uiso 1.000000 R
C39 C 0.1896(5) 0.8874(5) 0.8483(3) 0.0223(14) Uani 1.000000 .
H39 H 0.1661(5) 0.8369(5) 0.8419(3) 0.0267(17) Uiso 1.000000 R
C40 C 0.1097(6) 1.2269(5) 0.8686(3) 0.0331(17) Uani 1.000000 .
H40a H 0.174(2) 1.224(2) 0.8356(12) 0.050(3) Uiso 1.000000 GR
H40b H 0.0499(15) 1.2886(5) 0.867(2) 0.050(3) Uiso 1.000000 GR
H40c H 0.129(4) 1.222(2) 0.9058(10) 0.050(3) Uiso 1.000000 GR
C41 C 0.5422(5) 0.9456(5) 0.7992(3) 0.0249(15) Uani 1.000000 .
C42 C 0.4967(6) 1.0539(5) 0.7885(3) 0.0353(18) Uani 1.000000 .
H42a H 0.545(2) 1.0711(8) 0.7530(12) 0.053(3) Uiso 1.000000 GR
H42b H 0.4233(17) 1.0715(8) 0.783(2) 0.053(3) Uiso 1.000000 GR
H42c H 0.493(4) 1.0893(5) 0.8224(10) 0.053(3) Uiso 1.000000 GR
C43 C 0.5402(6) 0.8865(6) 0.7502(3) 0.0322(17) Uani 1.000000 .
H43a H 0.585(3) 0.901(3) 0.7124(4) 0.048(3) Uiso 1.000000 GR
H43b H 0.570(4) 0.8169(6) 0.7587(11) 0.048(3) Uiso 1.000000 GR
H43c H 0.4646(7) 0.904(3) 0.7482(14) 0.048(3) Uiso 1.000000 GR
C44 C 0.6591(5) 0.9135(6) 0.8073(3) 0.0351(18) Uani 1.000000 .
H44a H 0.6836(17) 0.8441(10) 0.817(2) 0.053(3) Uiso 1.000000 GR
H44b H 0.7092(10) 0.925(3) 0.7707(8) 0.053(3) Uiso 1.000000 GR
H44c H 0.6583(10) 0.951(3) 0.8392(15) 0.053(3) Uiso 1.000000 GR
I5 I 0.46329(3) 0.49127(3) 0.934002(17) 0.01921(10) Uani 1.000000 .
S5 S 0.36073(13) 0.29820(12) 0.93795(7) 0.0227(3) Uani 1.000000 .
O21 O 0.4968(4) 0.5041(3) 0.85454(18) 0.0255(10) Uani 1.000000 .
O22 O 0.5719(3) 0.5211(3) 0.94894(19) 0.0224(10) Uani 1.000000 .
O23 O 0.7248(4) 0.0428(4) 0.9441(2) 0.0372(13) Uani 1.000000 .
O24 O 0.3239(4) 0.4025(3) 0.9269(2) 0.0267(11) Uani 1.000000 .
O25 O 0.3535(4) 0.2366(3) 0.8971(2) 0.0283(11) Uani 1.000000 .
C45 C 0.5448(5) 0.3361(5) 0.9383(3) 0.0230(14) Uani 1.000000 .
C46 C 0.5004(5) 0.2643(5) 0.9381(3) 0.0239(14) Uani 1.000000 .
C47 C 0.5633(6) 0.1674(5) 0.9388(3) 0.0268(15) Uani 1.000000 .
H47 H 0.5333(6) 0.1192(5) 0.9367(3) 0.0322(18) Uiso 1.000000 R
C48 C 0.6709(5) 0.1394(5) 0.9424(3) 0.0257(15) Uani 1.000000 .
C49 C 0.7167(5) 0.2103(5) 0.9428(3) 0.0265(15) Uani 1.000000 .
H49 H 0.7904(5) 0.1916(5) 0.9446(3) 0.0318(18) Uiso 1.000000 R
C50 C 0.6542(5) 0.3077(5) 0.9405(3) 0.0227(14) Uani 1.000000 .
H50 H 0.6853(5) 0.3559(5) 0.9404(3) 0.0272(17) Uiso 1.000000 R
C51 C 0.8240(6) 0.0130(6) 0.9626(4) 0.042(2) Uani 1.000000 .
H51a H 0.8800(15) 0.031(4) 0.9324(11) 0.063(3) Uiso 1.000000 GR
H51b H 0.8095(12) 0.045(3) 0.9998(13) 0.063(3) Uiso 1.000000 GR
H51c H 0.850(2) -0.0578(7) 0.968(2) 0.063(3) Uiso 1.000000 GR
C52 C 0.2850(5) 0.2780(5) 1.0119(3) 0.0266(15) Uani 1.000000 .
C53 C 0.3207(6) 0.1683(5) 1.0245(3) 0.0306(17) Uani 1.000000 .
H53a H 0.268(2) 0.1558(6) 1.0597(12) 0.046(2) Uiso 1.000000 GR
H53b H 0.323(4) 0.1337(6) 0.9908(9) 0.046(2) Uiso 1.000000 GR
H53c H 0.3936(17) 0.1455(8) 1.031(2) 0.046(2) Uiso 1.000000 GR
C54 C 0.1642(5) 0.3199(6) 1.0106(3) 0.0334(18) Uani 1.000000 .
H54a H 0.1531(10) 0.284(2) 0.9818(16) 0.050(3) Uiso 1.000000 GR
H54b H 0.1175(6) 0.314(3) 1.0497(6) 0.050(3) Uiso 1.000000 GR
H54c H 0.1449(12) 0.3888(11) 1.000(2) 0.050(3) Uiso 1.000000 GR
C55 C 0.3053(5) 0.3322(5) 1.0554(3) 0.0240(14) Uani 1.000000 .
H55a H 0.287(3) 0.4011(8) 1.0444(11) 0.036(2) Uiso 1.000000 GR
H55b H 0.260(3) 0.326(3) 1.0949(4) 0.036(2) Uiso 1.000000 GR
H55c H 0.3827(9) 0.305(2) 1.0552(14) 0.036(2) Uiso 1.000000 GR
Cl1 Cl 0.23580(15) 1.01953(15) 0.35570(9) 0.0399(5) Uani 1.000000 .
Cl2 Cl 0.43090(15) 0.87541(15) 0.38170(10) 0.0438(5) Uani 1.000000 .
C56 C 0.2862(6) 0.9291(6) 0.4054(3) 0.0387(19) Uani 1.000000 .
H56a H 0.2644(6) 0.9584(6) 0.4449(3) 0.046(2) Uiso 1.000000 R
H56b H 0.2535(6) 0.8781(6) 0.4086(3) 0.046(2) Uiso 1.000000 R
Cl3 Cl 0.43429(14) 0.89585(14) 0.53640(8) 0.0363(4) Uani 1.000000 .
Cl4 Cl 0.63398(15) 0.86000(17) 0.57164(9) 0.0453(5) Uani 1.000000 .
C57 C 0.4922(6) 0.8817(6) 0.5964(3) 0.0366(18) Uani 1.000000 .
H57a H 0.4555(6) 0.9414(6) 0.6210(3) 0.044(2) Uiso 1.000000 R
H57b H 0.4799(6) 0.8266(6) 0.6212(3) 0.044(2) Uiso 1.000000 R
Cl5 Cl -0.06901(16) 0.85852(15) 0.83367(10) 0.0441(5) Uani 1.000000 .
Cl6 Cl -0.02702(17) 0.65269(15) 0.82095(9) 0.0460(5) Uani 1.000000 .
C58 C 0.0251(6) 0.7484(6) 0.7993(3) 0.0388(19) Uani 1.000000 .
H58b H 0.0948(6) 0.7318(6) 0.8100(3) 0.047(2) Uiso 1.000000 R
H58a H 0.0403(6) 0.7563(6) 0.7560(3) 0.047(2) Uiso 1.000000 R
Cl7 Cl 0.70258(16) 0.61168(15) 0.78929(9) 0.0434(5) Uani 1.000000 .
Cl8 Cl 0.89393(16) 0.44855(16) 0.80424(11) 0.0524(6) Uani 1.000000 .
C59 C 0.7498(6) 0.4938(5) 0.8185(4) 0.0359(18) Uani 1.000000 .
H59a H 0.7164(6) 0.4956(5) 0.8616(4) 0.043(2) Uiso 1.000000 R
H59b H 0.7267(6) 0.4495(5) 0.8008(4) 0.043(2) Uiso 1.000000 R
Cl9 Cl 0.05453(19) 0.7879(2) 0.97629(14) 0.0835(10) Uani 1.000000 .
Cl10 Cl 0.13062(19) 0.59918(17) 1.02945(11) 0.0556(6) Uani 1.000000 .
C60 C 0.1222(7) 0.6612(8) 0.9634(4) 0.064(3) Uani 1.000000 .
H60a H 0.1968(7) 0.6488(8) 0.9371(4) 0.076(4) Uiso 1.000000 R
H60b H 0.0816(7) 0.6368(8) 0.9436(4) 0.076(4) Uiso 1.000000 R


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 O1 1.814(4) . ?
I1 O2 1.804(4) . ?
I1 C1 2.148(6) . ?
S1 O4 1.451(5) . ?
S1 O5 1.435(5) . ?
S1 C2 1.775(6) . ?
S1 C8 1.827(6) . ?
O3 C4 1.362(8) . ?
O3 C7 1.433(8) . ?
C1 C2 1.388(9) . ?
C1 C6 1.391(8) . ?
C2 C3 1.390(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(9) . ?
C4 C5 1.385(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(9) . ?
C6 H6 0.9500 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C8 C9 1.522(9) . ?
C8 C10 1.518(9) . ?
C8 C11 1.525(10) . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
I2 O6 1.810(4) . ?
I2 O7 1.813(4) . ?
I2 C12 2.141(6) . ?
S2 O9 1.450(5) . ?
S2 O10 1.436(5) . ?
S2 C13 1.783(6) . ?
S2 C19 1.817(6) . ?
O8 C15 1.349(8) . ?
O8 C18 1.439(8) . ?
C12 C13 1.398(8) . ?
C12 C17 1.389(8) . ?
C13 C14 1.385(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.408(9) . ?
C15 C16 1.380(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(9) . ?
C17 H17 0.9500 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 C20 1.519(9) . ?
C19 C21 1.529(9) . ?
C19 C22 1.530(9) . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
I3 O11 1.813(4) . ?
I3 O12 1.804(4) . ?
I3 C23 2.143(6) . ?
S3 O14 1.449(5) . ?
S3 O15 1.438(5) . ?
S3 C24 1.777(6) . ?
S3 C30 1.822(6) . ?
O13 C26 1.365(8) . ?
O13 C29 1.434(8) . ?
C23 C24 1.394(9) . ?
C23 C28 1.381(8) . ?
C24 C25 1.389(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(9) . ?
C26 C27 1.380(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(9) . ?
C28 H28 0.9500 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 C31 1.533(9) . ?
C30 C32 1.525(9) . ?
C30 C33 1.522(9) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
I4 O16 1.807(4) . ?
I4 O17 1.810(4) . ?
I4 C34 2.143(6) . ?
S4 O19 1.460(5) . ?
S4 O20 1.437(5) . ?
S4 C35 1.768(6) . ?
S4 C41 1.821(7) . ?
O18 C37 1.361(8) . ?
O18 C40 1.421(8) . ?
C34 C35 1.399(9) . ?
C34 C39 1.391(9) . ?
C35 C36 1.388(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.413(9) . ?
C37 C38 1.392(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.365(9) . ?
C39 H39 0.9500 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C41 C42 1.511(10) . ?
C41 C43 1.531(9) . ?
C41 C44 1.548(9) . ?
C42 H42a 0.9800 . ?
C42 H42b 0.9800 . ?
C42 H42c 0.9800 . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
I5 O21 1.812(4) . ?
I5 O22 1.818(4) . ?
I5 C45 2.155(7) . ?
S5 O24 1.454(5) . ?
S5 O25 1.437(5) . ?
S5 C46 1.781(6) . ?
S5 C52 1.817(7) . ?
O23 C48 1.346(8) . ?
O23 C51 1.439(9) . ?
C45 C46 1.397(9) . ?
C45 C50 1.406(9) . ?
C46 C47 1.373(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(9) . ?
C48 C49 1.401(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(9) . ?
C50 H50 0.9500 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C52 C53 1.534(9) . ?
C52 C54 1.539(9) . ?
C52 C55 1.505(9) . ?
C53 H53a 0.9800 . ?
C53 H53b 0.9800 . ?
C53 H53c 0.9800 . ?
C54 H54a 0.9800 . ?
C54 H54b 0.9800 . ?
C54 H54c 0.9800 . ?
C55 H55a 0.9800 . ?
C55 H55b 0.9800 . ?
C55 H55c 0.9800 . ?
Cl1 C56 1.762(8) . ?
Cl2 C56 1.773(7) . ?
C56 H56a 0.9900 . ?
C56 H56b 0.9900 . ?
Cl3 C57 1.772(7) . ?
Cl4 C57 1.763(7) . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
Cl5 C58 1.761(8) . ?
Cl6 C58 1.769(7) . ?
C58 H58b 0.9900 . ?
C58 H58a 0.9900 . ?
Cl7 C59 1.762(7) . ?
Cl8 C59 1.766(7) . ?
C59 H59a 0.9900 . ?
C59 H59b 0.9900 . ?
Cl9 C60 1.770(11) . ?
Cl10 C60 1.739(9) . ?
C60 H60a 0.9900 . ?
C60 H60b 0.9900 . ?

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 I1 O1 100.90(19) . . ?
C1 I1 O1 96.0(2) . . ?
C1 I1 O2 94.8(2) . . ?
O5 S1 O4 118.6(3) . . ?
C2 S1 O4 105.8(3) . . ?
C2 S1 O5 108.4(3) . . ?
C8 S1 O4 107.6(3) . . ?
C8 S1 O5 108.8(3) . . ?
C8 S1 C2 107.2(3) . . ?
C7 O3 C4 118.1(5) . . ?
C2 C1 I1 125.0(5) . . ?
C6 C1 I1 115.3(5) . . ?
C6 C1 C2 119.6(6) . . ?
C1 C2 S1 121.5(5) . . ?
C3 C2 S1 117.7(5) . . ?
C3 C2 C1 120.8(6) . . ?
H3 C3 C2 120.6(4) . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6(4) . . ?
C3 C4 O3 124.4(6) . . ?
C5 C4 O3 115.6(6) . . ?
C5 C4 C3 120.1(6) . . ?
H5 C5 C4 119.6(4) . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 H5 119.6(4) . . ?
C5 C6 C1 119.9(6) . . ?
H6 C6 C1 120.1(4) . . ?
H6 C6 C5 120.1(4) . . ?
H7a C7 O3 109.5 . . ?
H7b C7 O3 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 O3 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
C9 C8 S1 104.1(5) . . ?
C10 C8 S1 109.4(4) . . ?
C10 C8 C9 112.5(6) . . ?
C11 C8 S1 109.1(5) . . ?
C11 C8 C9 110.6(6) . . ?
C11 C8 C10 110.9(6) . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 C8 109.5 . . ?
H10b C10 C8 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C8 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 C8 109.5 . . ?
H11b C11 C8 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C8 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
O7 I2 O6 99.5(2) . . ?
C12 I2 O6 94.2(2) . . ?
C12 I2 O7 93.9(2) . . ?
O10 S2 O9 118.3(3) . . ?
C13 S2 O9 105.4(3) . . ?
C13 S2 O10 109.2(3) . . ?
C19 S2 O9 108.0(3) . . ?
C19 S2 O10 108.6(3) . . ?
C19 S2 C13 106.7(3) . . ?
C18 O8 C15 117.4(5) . . ?
C13 C12 I2 125.1(4) . . ?
C17 C12 I2 115.5(5) . . ?
C17 C12 C13 119.1(6) . . ?
C12 C13 S2 119.8(5) . . ?
C14 C13 S2 119.2(5) . . ?
C14 C13 C12 120.8(5) . . ?
H14 C14 C13 120.3(4) . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3(4) . . ?
C14 C15 O8 115.1(6) . . ?
C16 C15 O8 125.3(6) . . ?
C16 C15 C14 119.6(6) . . ?
H16 C16 C15 119.6(4) . . ?
C17 C16 C15 120.8(6) . . ?
C17 C16 H16 119.6(4) . . ?
C16 C17 C12 120.3(6) . . ?
H17 C17 C12 119.9(4) . . ?
H17 C17 C16 119.9(4) . . ?
H18a C18 O8 109.5 . . ?
H18b C18 O8 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 O8 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C20 C19 S2 109.7(4) . . ?
C21 C19 S2 105.3(4) . . ?
C21 C19 C20 111.0(5) . . ?
C22 C19 S2 109.0(4) . . ?
C22 C19 C20 111.5(5) . . ?
C22 C19 C21 110.2(5) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 C19 109.5 . . ?
H21b C21 C19 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C19 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 C19 109.5 . . ?
H22b C22 C19 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C19 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
O12 I3 O11 102.0(2) . . ?
C23 I3 O11 96.8(2) . . ?
C23 I3 O12 93.0(2) . . ?
O15 S3 O14 118.7(3) . . ?
C24 S3 O14 105.9(3) . . ?
C24 S3 O15 109.2(3) . . ?
C30 S3 O14 107.4(3) . . ?
C30 S3 O15 109.0(3) . . ?
C30 S3 C24 105.9(3) . . ?
C29 O13 C26 117.4(5) . . ?
C24 C23 I3 124.0(4) . . ?
C28 C23 I3 116.1(5) . . ?
C28 C23 C24 119.9(6) . . ?
C23 C24 S3 121.7(5) . . ?
C25 C24 S3 118.1(5) . . ?
C25 C24 C23 120.1(6) . . ?
H25 C25 C24 120.1(4) . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H25 120.1(4) . . ?
C25 C26 O13 115.0(6) . . ?
C27 C26 O13 125.1(6) . . ?
C27 C26 C25 119.9(6) . . ?
H27 C27 C26 119.8(4) . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8(4) . . ?
C27 C28 C23 120.0(6) . . ?
H28 C28 C23 120.0(4) . . ?
H28 C28 C27 120.0(4) . . ?
H29a C29 O13 109.5 . . ?
H29b C29 O13 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 O13 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C31 C30 S3 104.4(4) . . ?
C32 C30 S3 109.9(5) . . ?
C32 C30 C31 111.1(5) . . ?
C33 C30 S3 108.9(4) . . ?
C33 C30 C31 110.9(6) . . ?
C33 C30 C32 111.4(6) . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 C30 109.5 . . ?
H33b C33 C30 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C30 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
O17 I4 O16 99.8(2) . . ?
C34 I4 O16 98.4(2) . . ?
C34 I4 O17 94.3(2) . . ?
O20 S4 O19 118.9(3) . . ?
C35 S4 O19 105.4(3) . . ?
C35 S4 O20 108.4(3) . . ?
C41 S4 O19 107.5(3) . . ?
C41 S4 O20 108.7(3) . . ?
C41 S4 C35 107.3(3) . . ?
C40 O18 C37 117.0(5) . . ?
C35 C34 I4 126.0(5) . . ?
C39 C34 I4 115.0(5) . . ?
C39 C34 C35 119.0(6) . . ?
C34 C35 S4 120.8(5) . . ?
C36 C35 S4 118.3(5) . . ?
C36 C35 C34 120.9(6) . . ?
H36 C36 C35 120.6(4) . . ?
C37 C36 C35 118.8(6) . . ?
C37 C36 H36 120.6(4) . . ?
C36 C37 O18 124.3(6) . . ?
C38 C37 O18 115.9(6) . . ?
C38 C37 C36 119.7(6) . . ?
H38 C38 C37 119.7(4) . . ?
C39 C38 C37 120.6(6) . . ?
C39 C38 H38 119.7(4) . . ?
C38 C39 C34 120.9(6) . . ?
H39 C39 C34 119.5(4) . . ?
H39 C39 C38 119.5(4) . . ?
H40a C40 O18 109.5 . . ?
H40b C40 O18 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 O18 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
C42 C41 S4 110.3(5) . . ?
C43 C41 S4 108.3(5) . . ?
C43 C41 C42 111.8(6) . . ?
C44 C41 S4 103.5(5) . . ?
C44 C41 C42 111.7(6) . . ?
C44 C41 C43 110.8(6) . . ?
H42a C42 C41 109.5 . . ?
H42b C42 C41 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C41 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H43a C43 C41 109.5 . . ?
H43b C43 C41 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C41 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H44a C44 C41 109.5 . . ?
H44b C44 C41 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C41 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
O22 I5 O21 99.7(2) . . ?
C45 I5 O21 98.3(2) . . ?
C45 I5 O22 94.5(2) . . ?
O25 S5 O24 117.5(3) . . ?
C46 S5 O24 105.6(3) . . ?
C46 S5 O25 108.7(3) . . ?
C52 S5 O24 107.9(3) . . ?
C52 S5 O25 109.4(3) . . ?
C52 S5 C46 107.4(3) . . ?
C51 O23 C48 116.3(6) . . ?
C46 C45 I5 126.6(5) . . ?
C50 C45 I5 114.3(5) . . ?
C50 C45 C46 119.1(6) . . ?
C45 C46 S5 120.0(5) . . ?
C47 C46 S5 119.5(5) . . ?
C47 C46 C45 120.5(6) . . ?
H47 C47 C46 119.8(4) . . ?
C48 C47 C46 120.3(6) . . ?
C48 C47 H47 119.8(4) . . ?
C47 C48 O23 115.8(6) . . ?
C49 C48 O23 124.3(6) . . ?
C49 C48 C47 119.9(6) . . ?
H49 C49 C48 120.2(4) . . ?
C50 C49 C48 119.6(6) . . ?
C50 C49 H49 120.2(4) . . ?
C49 C50 C45 120.5(6) . . ?
H50 C50 C45 119.7(4) . . ?
H50 C50 C49 119.7(4) . . ?
H51a C51 O23 109.5 . . ?
H51b C51 O23 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 O23 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
C53 C52 S5 109.2(5) . . ?
C54 C52 S5 104.6(5) . . ?
C54 C52 C53 111.0(6) . . ?
C55 C52 S5 109.2(4) . . ?
C55 C52 C53 111.6(6) . . ?
C55 C52 C54 111.0(6) . . ?
H53a C53 C52 109.5 . . ?
H53b C53 C52 109.5 . . ?
H53b C53 H53a 109.5 . . ?
H53c C53 C52 109.5 . . ?
H53c C53 H53a 109.5 . . ?
H53c C53 H53b 109.5 . . ?
H54a C54 C52 109.5 . . ?
H54b C54 C52 109.5 . . ?
H54b C54 H54a 109.5 . . ?
H54c C54 C52 109.5 . . ?
H54c C54 H54a 109.5 . . ?
H54c C54 H54b 109.5 . . ?
H55a C55 C52 109.5 . . ?
H55b C55 C52 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 C52 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 109.5 . . ?
Cl2 C56 Cl1 111.1(4) . . ?
H56a C56 Cl1 109.4(3) . . ?
H56a C56 Cl2 109.4(3) . . ?
H56b C56 Cl1 109.4(3) . . ?
H56b C56 Cl2 109.4(3) . . ?
H56b C56 H56a 108.0 . . ?
Cl4 C57 Cl3 111.2(4) . . ?
H57a C57 Cl3 109.4(3) . . ?
H57a C57 Cl4 109.4(3) . . ?
H57b C57 Cl3 109.4(3) . . ?
H57b C57 Cl4 109.4(3) . . ?
H57b C57 H57a 108.0 . . ?
Cl6 C58 Cl5 110.9(4) . . ?
H58b C58 Cl5 109.5(3) . . ?
H58b C58 Cl6 109.5(3) . . ?
H58a C58 Cl5 109.5(3) . . ?
H58a C58 Cl6 109.5(3) . . ?
H58a C58 H58b 108.1 . . ?
Cl8 C59 Cl7 111.2(4) . . ?
H59a C59 Cl7 109.4(3) . . ?
H59a C59 Cl8 109.4(3) . . ?
H59b C59 Cl7 109.4(3) . . ?
H59b C59 Cl8 109.4(3) . . ?
H59b C59 H59a 108.0 . . ?
Cl10 C60 Cl9 110.6(5) . . ?
H60a C60 Cl9 109.5(3) . . ?
H60a C60 Cl10 109.5(3) . . ?
H60b C60 Cl9 109.5(3) . . ?
H60b C60 Cl10 109.5(4) . . ?
H60b C60 H60a 108.1 . . ?

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
I1 C1 C2 S1 -5.7(5) . . . . ?
I1 C1 C2 C3 171.5(5) . . . . ?
I1 C1 C6 C5 -173.7(5) . . . . ?
S1 C2 C1 C6 178.6(5) . . . . ?
S1 C2 C3 C4 179.7(5) . . . . ?
O3 C4 C3 C2 -177.8(6) . . . . ?
O3 C4 C5 C6 176.1(6) . . . . ?
C1 C2 C3 C4 2.4(7) . . . . ?
C1 C6 C5 C4 1.1(7) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C3 C4 C5 C6 -3.0(8) . . . . ?
I2 C12 C13 S2 9.8(5) . . . . ?
I2 C12 C13 C14 -173.8(5) . . . . ?
I2 C12 C17 C16 175.8(5) . . . . ?
S2 C13 C12 C17 -176.4(5) . . . . ?
S2 C13 C14 C15 175.0(5) . . . . ?
O8 C15 C14 C13 -175.1(5) . . . . ?
O8 C15 C16 C17 176.1(7) . . . . ?
C12 C13 C14 C15 -1.4(7) . . . . ?
C12 C17 C16 C15 -1.5(8) . . . . ?
C13 C14 C15 C16 1.4(7) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
I3 C23 C24 S3 -5.1(6) . . . . ?
I3 C23 C24 C25 177.5(5) . . . . ?
I3 C23 C28 C27 -178.6(5) . . . . ?
S3 C24 C23 C28 175.4(5) . . . . ?
S3 C24 C25 C26 -175.7(5) . . . . ?
O13 C26 C25 C24 179.1(5) . . . . ?
O13 C26 C27 C28 179.9(7) . . . . ?
C23 C24 C25 C26 1.8(7) . . . . ?
C23 C28 C27 C26 0.4(8) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
I4 C34 C35 S4 0.5(5) . . . . ?
I4 C34 C35 C36 -177.4(5) . . . . ?
I4 C34 C39 C38 179.5(4) . . . . ?
S4 C35 C34 C39 -178.7(5) . . . . ?
S4 C35 C36 C37 178.2(5) . . . . ?
O18 C37 C36 C35 -179.0(6) . . . . ?
O18 C37 C38 C39 -178.9(5) . . . . ?
C34 C35 C36 C37 -3.9(7) . . . . ?
C34 C39 C38 C37 -0.5(7) . . . . ?
C35 C36 C37 C38 2.1(7) . . . . ?
C36 C37 C38 C39 0.0(7) . . . . ?
I5 C45 C46 S5 -3.5(6) . . . . ?
I5 C45 C46 C47 177.4(5) . . . . ?
I5 C45 C50 C49 -179.3(4) . . . . ?
S5 C46 C45 C50 177.8(5) . . . . ?
S5 C46 C47 C48 -176.2(5) . . . . ?
O23 C48 C47 C46 178.6(6) . . . . ?
O23 C48 C49 C50 179.6(7) . . . . ?
C45 C46 C47 C48 2.9(8) . . . . ?
C45 C50 C49 C48 0.6(7) . . . . ?
C46 C47 C48 C49 -2.8(8) . . . . ?
C47 C48 C49 C50 1.0(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
