# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_x
_database_code_depnum_ccdc_archive 'CCDC 2237869'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Bai'
;Sogang University
South Korea
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H I K2 O7 S'
_chemical_formula_sum            'H I K2 O7 S'
_chemical_formula_weight         350.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.4215(8)
_cell_length_b                   7.1578(8)
_cell_length_c                   13.8021(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.330(4)
_cell_angle_gamma                90
_cell_volume                     731.95(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.787
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26266
_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         28.352
_diffrn_reflns_theta_min         2.957
_diffrn_ambient_temperature      300.00
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1730
_reflns_number_total             1833
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0130(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0168
_refine_ls_restrained_S_all      1.154
_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)+(0.0189P)²+0.4292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0416
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O3-H3
 1 with sigma of 0.02
 O6-H6
 1 with sigma of 0.02
2. Others
 Fixed Sof: H3(0.25) H6(0.75)
;
_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 0.80754(2) 0.36054(2) 0.45225(2) 0.01176(6) Uani 1 1 d . . . . .
K1 K 0.66880(7) 0.88439(7) 0.58077(4) 0.02053(11) Uani 1 1 d . . . . .
K2 K 0.09892(7) 0.15797(7) 0.67878(4) 0.02170(11) Uani 1 1 d . . . . .
S1 S 0.57604(7) 0.35048(6) 0.65777(4) 0.01260(11) Uani 1 1 d . . . . .
O1 O 1.03361(18) 0.2979(2) 0.49237(11) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.5785(2) 0.3260(2) 0.76416(11) 0.0222(3) Uani 1 1 d . . . . .
O3 O 0.7531(2) 0.2861(2) 0.62393(11) 0.0222(3) Uani 1 1 d D . . . .
O4 O 0.5486(2) 0.5480(2) 0.63342(12) 0.0238(3) Uani 1 1 d . . . . .
O5 O 0.4328(2) 0.2373(2) 0.61035(12) 0.0256(4) Uani 1 1 d . . . . .
O6 O 0.8656(2) 0.4379(2) 0.32509(10) 0.0183(3) Uani 1 1 d D . . . .
O7 O 0.7177(2) 0.1362(2) 0.42033(12) 0.0209(3) Uani 1 1 d . . . . .
H3 H 0.702(13) 0.195(13) 0.575(7) 0.03(3) Uiso 0.25 1 d D . P . .
H6 H 0.944(4) 0.348(4) 0.297(2) 0.013(8) Uiso 0.75 1 d D . P . .


_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 K1 3.9486(6) 3_666 ?
I1 K1 4.0043(6) 1_545 ?
I1 K2 3.9719(6) 3_666 ?
I1 K2 3.9710(6) 1_655 ?
I1 K2 3.9978(7) 4_665 ?
I1 O1 1.7930(14) . ?
I1 O6 1.9132(15) . ?
I1 O7 1.7840(14) . ?
K1 K1 3.6522(10) 3_676 ?
K1 K2 3.9183(7) 1_665 ?
K1 S1 3.5803(8) 1_565 ?
K1 O1 2.8034(15) 3_766 ?
K1 O2 2.7942(16) 2_656 ?
K1 O3 2.9955(18) 1_565 ?
K1 O4 2.6825(16) . ?
K1 O5 3.1141(19) 1_565 ?
K1 O5 2.8379(16) 3_666 ?
K1 O7 2.8715(17) 3_666 ?
K1 O7 2.8943(17) 1_565 ?
K1 H3 2.24(9) 1_565 ?
K2 S1 3.4583(7) 2_546 ?
K2 O1 2.7772(16) 1_455 ?
K2 O2 2.8498(18) 2_546 ?
K2 O3 2.7883(16) 1_455 ?
K2 O4 2.9775(18) 2_546 ?
K2 O5 2.7614(17) . ?
K2 O6 2.9057(18) 3_666 ?
K2 O6 2.8288(16) 4_566 ?
K2 O7 2.8936(17) 3_656 ?
K2 H6 2.96(3) 4_566 ?
S1 O2 1.4778(16) . ?
S1 O3 1.4930(15) . ?
S1 O4 1.4650(16) . ?
S1 O5 1.4610(15) . ?
O3 H3 1.00(2) . ?
O6 H6 0.958(18) . ?

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
K1 I1 K1 54.669(13) 3_666 1_545 ?
K1 I1 K2 111.821(12) 3_666 1_655 ?
K1 I1 K2 120.776(11) 3_666 3_666 ?
K1 I1 K2 65.248(12) 3_666 4_665 ?
K2 I1 K1 107.134(12) 4_665 1_545 ?
K2 I1 K1 58.850(11) 1_655 1_545 ?
K2 I1 K1 175.173(10) 3_666 1_545 ?
K2 I1 K2 125.011(8) 1_655 3_666 ?
K2 I1 K2 153.456(8) 1_655 4_665 ?
K2 I1 K2 70.562(10) 3_666 4_665 ?
O1 I1 K1 84.86(5) . 1_545 ?
O1 I1 K1 137.74(5) . 3_666 ?
O1 I1 K2 125.98(5) . 4_665 ?
O1 I1 K2 99.93(5) . 3_666 ?
O1 I1 K2 37.67(5) . 1_655 ?
O1 I1 O6 95.68(7) . . ?
O6 I1 K1 105.69(5) . 3_666 ?
O6 I1 K1 136.89(5) . 1_545 ?
O6 I1 K2 43.67(5) . 3_666 ?
O6 I1 K2 40.45(5) . 4_665 ?
O6 I1 K2 133.35(4) . 1_655 ?
O7 I1 K1 40.65(6) . 1_545 ?
O7 I1 K1 41.64(5) . 3_666 ?
O7 I1 K2 137.84(6) . 3_666 ?
O7 I1 K2 67.57(5) . 4_665 ?
O7 I1 K2 92.54(5) . 1_655 ?
O7 I1 O1 100.41(7) . . ?
O7 I1 O6 97.74(7) . . ?
I1 K1 H3 122(3) 3_666 1_565 ?
K1 K1 I1 63.442(15) 3_676 3_666 ?
K1 K1 K2 120.04(2) 3_676 1_665 ?
K1 K1 H3 67(2) 3_676 1_565 ?
K2 K1 I1 165.400(17) 1_665 3_666 ?
K2 K1 H3 55(2) 1_665 1_565 ?
S1 K1 I1 105.171(16) 1_565 3_666 ?
S1 K1 K1 67.793(17) 1_565 3_676 ?
S1 K1 K2 66.339(15) 1_565 1_665 ?
S1 K1 H3 27(3) 1_565 1_565 ?
O1 K1 I1 118.07(4) 3_766 3_666 ?
O1 K1 K1 121.20(4) 3_766 3_676 ?
O1 K1 K2 73.37(3) 3_766 1_665 ?
O1 K1 S1 135.21(4) 3_766 1_565 ?
O1 K1 O3 111.01(5) 3_766 1_565 ?
O1 K1 O5 72.23(5) 3_766 3_666 ?
O1 K1 O5 152.33(5) 3_766 1_565 ?
O1 K1 O7 82.99(5) 3_766 1_565 ?
O1 K1 O7 141.43(5) 3_766 3_666 ?
O1 K1 H3 111(3) 3_766 1_565 ?
O2 K1 I1 125.35(4) 2_656 3_666 ?
O2 K1 K1 160.32(4) 2_656 3_676 ?
O2 K1 K2 46.62(4) 2_656 1_665 ?
O2 K1 S1 92.53(4) 2_656 1_565 ?
O2 K1 O1 72.44(5) 2_656 3_766 ?
O2 K1 O3 82.42(5) 2_656 1_565 ?
O2 K1 O5 112.25(5) 2_656 1_565 ?
O2 K1 O5 142.78(5) 2_656 3_666 ?
O2 K1 O7 128.48(5) 2_656 3_666 ?
O2 K1 O7 124.80(5) 2_656 1_565 ?
O2 K1 H3 96(2) 2_656 1_565 ?
O3 K1 I1 128.65(3) 1_565 3_666 ?
O3 K1 K1 79.31(3) 1_565 3_676 ?
O3 K1 K2 45.16(3) 1_565 1_665 ?
O3 K1 S1 24.21(3) 1_565 1_565 ?
O3 K1 O5 46.21(4) 1_565 1_565 ?
O3 K1 H3 14(2) 1_565 1_565 ?
O4 K1 I1 47.40(3) . 3_666 ?
O4 K1 K1 110.17(4) . 3_676 ?
O4 K1 K2 129.21(4) . 1_665 ?
O4 K1 S1 133.09(4) . 1_565 ?
O4 K1 O1 87.78(5) . 3_766 ?
O4 K1 O2 82.95(5) . 2_656 ?
O4 K1 O3 151.24(5) . 1_565 ?
O4 K1 O5 119.60(5) . 1_565 ?
O4 K1 O5 84.37(5) . 3_666 ?
O4 K1 O7 66.89(5) . 3_666 ?
O4 K1 O7 145.55(5) . 1_565 ?
O4 K1 H3 160(3) . 1_565 ?
O5 K1 I1 82.45(3) 1_565 3_666 ?
O5 K1 I1 64.46(3) 3_666 3_666 ?
O5 K1 K1 55.66(4) 3_666 3_676 ?
O5 K1 K1 48.80(3) 1_565 3_676 ?
O5 K1 K2 90.15(3) 1_565 1_665 ?
O5 K1 K2 129.89(4) 3_666 1_665 ?
O5 K1 S1 121.10(4) 3_666 1_565 ?
O5 K1 S1 23.93(3) 1_565 1_565 ?
O5 K1 O3 121.37(5) 3_666 1_565 ?
O5 K1 O5 104.46(4) 3_666 1_565 ?
O5 K1 O7 76.58(5) 3_666 3_666 ?
O5 K1 O7 61.21(5) 3_666 1_565 ?
O5 K1 H3 107(2) 3_666 1_565 ?
O5 K1 H3 43(3) 1_565 1_565 ?
O7 K1 I1 109.84(3) 1_565 3_666 ?
O7 K1 I1 24.38(3) 3_666 3_666 ?
O7 K1 K1 50.42(3) 1_565 3_676 ?
O7 K1 K1 50.98(3) 3_666 3_676 ?
O7 K1 K2 79.46(3) 1_565 1_665 ?
O7 K1 K2 145.19(4) 3_666 1_665 ?
O7 K1 S1 71.44(3) 1_565 1_565 ?
O7 K1 S1 80.80(3) 3_666 1_565 ?
O7 K1 O3 104.33(4) 3_666 1_565 ?
O7 K1 O3 61.33(4) 1_565 1_565 ?
O7 K1 O5 72.04(4) 1_565 1_565 ?
O7 K1 O5 58.20(4) 3_666 1_565 ?
O7 K1 O7 101.40(4) 3_666 1_565 ?
O7 K1 H3 99(3) 3_666 1_565 ?
O7 K1 H3 48(2) 1_565 1_565 ?
I1 K2 I1 54.989(8) 1_455 3_666 ?
I1 K2 H6 95.6(4) 3_666 4_566 ?
I1 K2 H6 148.8(4) 1_455 4_566 ?
K1 K2 I1 115.905(14) 1_445 3_666 ?
K1 K2 I1 60.999(12) 1_445 1_455 ?
K1 K2 H6 147.7(4) 1_445 4_566 ?
S1 K2 I1 158.655(18) 2_546 3_666 ?
S1 K2 I1 122.552(17) 2_546 1_455 ?
S1 K2 K1 65.034(15) 2_546 1_445 ?
S1 K2 H6 88.5(4) 2_546 4_566 ?
O1 K2 I1 44.84(3) 1_455 3_666 ?
O1 K2 I1 23.24(3) 1_455 1_455 ?
O1 K2 K1 76.44(3) 1_455 1_445 ?
O1 K2 S1 141.44(4) 1_455 2_546 ?
O1 K2 O2 119.88(5) 1_455 2_546 ?
O1 K2 O3 61.41(4) 1_455 1_455 ?
O1 K2 O4 148.06(5) 1_455 2_546 ?
O1 K2 O6 68.59(4) 1_455 3_666 ?
O1 K2 O6 145.69(5) 1_455 4_566 ?
O1 K2 O7 83.46(5) 1_455 3_656 ?
O1 K2 H6 128.1(4) 1_455 4_566 ?
O2 K2 I1 106.43(4) 2_546 1_455 ?
O2 K2 I1 160.94(4) 2_546 3_666 ?
O2 K2 K1 45.45(3) 2_546 1_445 ?
O2 K2 S1 24.77(3) 2_546 2_546 ?
O2 K2 O4 48.70(4) 2_546 2_546 ?
O2 K2 O6 151.53(5) 2_546 3_666 ?
O2 K2 O7 76.19(5) 2_546 3_656 ?
O2 K2 H6 103.5(4) 2_546 4_566 ?
O3 K2 I1 76.90(4) 1_455 3_666 ?
O3 K2 I1 38.33(3) 1_455 1_455 ?
O3 K2 K1 49.62(4) 1_455 1_445 ?
O3 K2 S1 90.69(4) 1_455 2_546 ?
O3 K2 O2 85.22(5) 1_455 2_546 ?
O3 K2 O4 86.80(5) 1_455 2_546 ?
O3 K2 O6 75.54(5) 1_455 3_666 ?
O3 K2 O6 150.27(5) 1_455 4_566 ?
O3 K2 O7 124.18(5) 1_455 3_656 ?
O3 K2 H6 155.3(6) 1_455 4_566 ?
O4 K2 I1 135.11(3) 2_546 3_666 ?
O4 K2 I1 124.82(4) 2_546 1_455 ?
O4 K2 K1 80.51(3) 2_546 1_445 ?
O4 K2 S1 24.90(3) 2_546 2_546 ?
O4 K2 H6 82.2(5) 2_546 4_566 ?
O5 K2 I1 96.55(4) . 1_455 ?
O5 K2 I1 58.79(4) . 3_666 ?
O5 K2 K1 135.55(4) . 1_445 ?
O5 K2 S1 137.08(4) . 2_546 ?
O5 K2 O1 73.79(5) . 1_455 ?
O5 K2 O2 134.75(5) . 2_546 ?
O5 K2 O3 132.03(5) . 1_455 ?
O5 K2 O4 137.27(5) . 2_546 ?
O5 K2 O6 71.91(5) . 4_566 ?
O5 K2 O6 72.85(5) . 3_666 ?
O5 K2 O7 62.09(5) . 3_656 ?
O5 K2 H6 55.1(5) . 4_566 ?
O6 K2 I1 167.71(4) 4_566 1_455 ?
O6 K2 I1 113.70(4) 4_566 3_666 ?
O6 K2 I1 70.59(3) 3_666 1_455 ?
O6 K2 I1 27.04(3) 3_666 3_666 ?
O6 K2 K1 124.34(3) 3_666 1_445 ?
O6 K2 K1 130.35(4) 4_566 1_445 ?
O6 K2 S1 69.74(3) 4_566 2_546 ?
O6 K2 S1 133.11(3) 3_666 2_546 ?
O6 K2 O2 85.17(5) 4_566 2_546 ?
O6 K2 O4 108.50(4) 3_666 2_546 ?
O6 K2 O4 65.91(4) 4_566 2_546 ?
O6 K2 O6 101.20(4) 4_566 3_666 ?
O6 K2 O7 80.34(5) 4_566 3_656 ?
O6 K2 H6 87.1(5) 3_666 4_566 ?
O6 K2 H6 18.9(4) 4_566 4_566 ?
O7 K2 I1 98.22(4) 3_656 1_455 ?
O7 K2 I1 108.47(4) 3_656 3_666 ?
O7 K2 K1 82.48(3) 3_656 1_445 ?
O7 K2 S1 92.86(4) 3_656 2_546 ?
O7 K2 O4 115.21(5) 3_656 2_546 ?
O7 K2 O6 132.09(5) 3_656 3_666 ?
O7 K2 H6 80.5(6) 3_656 4_566 ?
K2 S1 K1 150.76(2) 2_556 1_545 ?
O2 S1 K1 101.12(7) . 1_545 ?
O2 S1 K2 53.90(7) . 2_556 ?
O2 S1 O3 108.30(9) . . ?
O3 S1 K1 55.37(7) . 1_545 ?
O3 S1 K2 140.45(7) . 2_556 ?
O4 S1 K1 149.08(7) . 1_545 ?
O4 S1 K2 58.86(7) . 2_556 ?
O4 S1 O2 109.63(10) . . ?
O4 S1 O3 109.83(10) . . ?
O5 S1 K1 59.84(7) . 1_545 ?
O5 S1 K2 110.74(7) . 2_556 ?
O5 S1 O2 110.24(9) . . ?
O5 S1 O3 108.65(10) . . ?
O5 S1 O4 110.16(10) . . ?
I1 O1 K1 138.40(8) . 3_766 ?
I1 O1 K2 119.09(7) . 1_655 ?
K2 O1 K1 93.84(5) 1_655 3_766 ?
K1 O2 K2 87.93(5) 2_646 2_556 ?
S1 O2 K1 135.42(9) . 2_646 ?
S1 O2 K2 101.33(8) . 2_556 ?
K1 O3 H3 34(7) 1_545 . ?
K2 O3 K1 85.21(5) 1_655 1_545 ?
K2 O3 H3 106(6) 1_655 . ?
S1 O3 K1 100.41(8) . 1_545 ?
S1 O3 K2 146.06(9) . 1_655 ?
S1 O3 H3 96(6) . . ?
K1 O4 K2 98.25(5) . 2_556 ?
S1 O4 K1 152.18(10) . . ?
S1 O4 K2 96.24(8) . 2_556 ?
K1 O5 K1 75.54(4) 3_666 1_545 ?
K2 O5 K1 113.63(6) . 1_545 ?
K2 O5 K1 93.42(5) . 3_666 ?
S1 O5 K1 96.22(8) . 1_545 ?
S1 O5 K1 137.20(9) . 3_666 ?
S1 O5 K2 127.22(9) . . ?
I1 O6 K2 109.29(6) . 3_666 ?
I1 O6 K2 113.52(7) . 4_665 ?
I1 O6 H6 110.3(19) . . ?
K2 O6 K2 106.78(5) 4_665 3_666 ?
K2 O6 H6 126.9(19) 3_666 . ?
K2 O6 H6 88.2(19) 4_665 . ?
I1 O7 K1 113.98(7) . 3_666 ?
I1 O7 K1 115.67(8) . 1_545 ?
I1 O7 K2 126.33(8) . 3_656 ?
K1 O7 K1 78.60(4) 3_666 1_545 ?
K1 O7 K2 117.21(5) 3_666 3_656 ?
K2 O7 K1 89.53(4) 3_656 1_545 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O7 1.00(2) 2.19(8) 3.005(2) 138(9) . yes
O6 H6 O2 0.958(18) 1.680(18) 2.631(2) 172(3) 4_665 yes

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
K1 I1 O1 K1 79.30(12) 3_666 . . 3_766 ?
K1 I1 O1 K1 95.08(11) 1_545 . . 3_766 ?
K1 I1 O1 K2 -58.61(11) 3_666 . . 1_655 ?
K1 I1 O1 K2 -42.83(6) 1_545 . . 1_655 ?
K1 I1 O7 K1 -88.50(9) 3_666 . . 1_545 ?
K1 I1 O7 K1 88.50(9) 1_545 . . 3_666 ?
K1 I1 O7 K2 -110.02(12) 1_545 . . 3_656 ?
K1 I1 O7 K2 161.48(14) 3_666 . . 3_656 ?
K1 S1 O2 K1 98.13(12) 1_545 . . 2_646 ?
K1 S1 O2 K2 -163.20(4) 1_545 . . 2_556 ?
K1 S1 O3 K2 -96.95(17) 1_545 . . 1_655 ?
K1 S1 O4 K1 -71.6(3) 1_545 . . . ?
K1 S1 O4 K2 167.28(8) 1_545 . . 2_556 ?
K1 S1 O5 K1 -75.41(13) 1_545 . . 3_666 ?
K1 S1 O5 K2 126.10(13) 1_545 . . . ?
K2 I1 O1 K1 -12.39(14) 4_665 . . 3_766 ?
K2 I1 O1 K1 -85.51(11) 3_666 . . 3_766 ?
K2 I1 O1 K1 137.91(16) 1_655 . . 3_766 ?
K2 I1 O1 K2 -150.30(4) 4_665 . . 1_655 ?
K2 I1 O1 K2 136.58(6) 3_666 . . 1_655 ?
K2 I1 O7 K1 -173.066(18) 3_666 . . 1_545 ?
K2 I1 O7 K1 32.16(6) 1_655 . . 1_545 ?
K2 I1 O7 K1 120.67(6) 1_655 . . 3_666 ?
K2 I1 O7 K1 -77.45(6) 4_665 . . 3_666 ?
K2 I1 O7 K1 -165.95(8) 4_665 . . 1_545 ?
K2 I1 O7 K1 -84.56(9) 3_666 . . 3_666 ?
K2 I1 O7 K2 84.04(8) 4_665 . . 3_656 ?
K2 I1 O7 K2 76.92(11) 3_666 . . 3_656 ?
K2 I1 O7 K2 -77.85(8) 1_655 . . 3_656 ?
K2 S1 O2 K1 -98.67(13) 2_556 . . 2_646 ?
K2 S1 O3 K1 146.02(6) 2_556 . . 1_545 ?
K2 S1 O3 K2 49.1(2) 2_556 . . 1_655 ?
K2 S1 O4 K1 121.1(2) 2_556 . . . ?
K2 S1 O5 K1 135.37(11) 2_556 . . 3_666 ?
K2 S1 O5 K1 -149.22(3) 2_556 . . 1_545 ?
K2 S1 O5 K2 -23.12(13) 2_556 . . . ?
O1 I1 O7 K1 69.28(8) . . . 1_545 ?
O1 I1 O7 K1 157.78(7) . . . 3_666 ?
O1 I1 O7 K2 -40.74(10) . . . 3_656 ?
O2 S1 O3 K1 91.06(9) . . . 1_545 ?
O2 S1 O3 K2 -5.9(2) . . . 1_655 ?
O2 S1 O4 K1 102.3(2) . . . . ?
O2 S1 O4 K2 -18.83(9) . . . 2_556 ?
O2 S1 O5 K1 -91.35(9) . . . 1_545 ?
O2 S1 O5 K1 -166.76(12) . . . 3_666 ?
O2 S1 O5 K2 34.75(15) . . . . ?
O3 S1 O2 K1 41.15(15) . . . 2_646 ?
O3 S1 O2 K2 139.82(8) . . . 2_556 ?
O3 S1 O4 K1 -16.6(2) . . . . ?
O3 S1 O4 K2 -137.72(8) . . . 2_556 ?
O3 S1 O5 K1 -48.23(17) . . . 3_666 ?
O3 S1 O5 K1 27.18(9) . . . 1_545 ?
O3 S1 O5 K2 153.27(10) . . . . ?
O4 S1 O2 K1 -78.68(14) . . . 2_646 ?
O4 S1 O2 K2 19.99(10) . . . 2_556 ?
O4 S1 O3 K1 -149.24(8) . . . 1_545 ?
O4 S1 O3 K2 113.82(17) . . . 1_655 ?
O4 S1 O5 K1 147.53(8) . . . 1_545 ?
O4 S1 O5 K1 72.12(16) . . . 3_666 ?
O4 S1 O5 K2 -86.37(13) . . . . ?
O5 S1 O2 K1 159.89(12) . . . 2_646 ?
O5 S1 O2 K2 -101.44(9) . . . 2_556 ?
O5 S1 O3 K1 -28.68(10) . . . 1_545 ?
O5 S1 O3 K2 -125.63(17) . . . 1_655 ?
O5 S1 O4 K1 -136.3(2) . . . . ?
O5 S1 O4 K2 102.65(8) . . . 2_556 ?
O6 I1 O1 K1 -41.61(12) . . . 3_766 ?
O6 I1 O1 K2 -179.52(8) . . . 1_655 ?
O6 I1 O7 K1 166.55(7) . . . 1_545 ?
O6 I1 O7 K1 -104.95(8) . . . 3_666 ?
O6 I1 O7 K2 56.53(10) . . . 3_656 ?
O7 I1 O1 K1 57.36(12) . . . 3_766 ?
O7 I1 O1 K2 -80.55(9) . . . 1_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
