#------------------------------------------------------------------------------
#$Date: 2023-05-05 02:58:20 +0300 (Fri, 05 May 2023) $
#$Revision: 283011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/14/7131415.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131415
loop_
_publ_author_name
'Thai, Phong'
'Frey, Brandon L.'
'Figgins, Matthew T.'
'Thompson, Richard R.'
'Carmieli, Raanan'
'Powers, David C.'
_publ_section_title
;
 Selective multi-electron aggregation at a hypervalent iodine center by
 sequential disproportionation.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4308
_journal_page_last               4311
_journal_paper_doi               10.1039/d3cc00549f
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C22 H30 I2 O7.5 S2, Cl O4'
_chemical_formula_sum            'C22 H30 Cl I2 O11.5 S2'
_chemical_formula_weight         831.85
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-07-12 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.8420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.080(3)
_cell_length_b                   9.9990(9)
_cell_length_c                   20.9926(19)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.16
_cell_volume                     5898.7(9)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110.00
_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_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.124
_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_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0344
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5742
_reflns_number_total             7130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00549f2.cif
_cod_data_source_block           hiresolution
_cod_depositor_comments
'Adding full bibliography for 7131411--7131416.cif.'
_cod_original_cell_volume        5898.6(9)
_cod_original_formula_sum        'C22 H30 Cl I2 O11.50 S2'
_cod_database_code               7131415
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.760
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . . . .
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'
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_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_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) . . . . ?
