# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2244693'
loop_
_audit_author_name
_audit_author_address
Lily
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-02-26 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga3 H6 I1 O13 Se1, 1(O)'
_chemical_formula_sum            'Ga3 H8 I O14 Se'
_chemical_formula_weight         647.08
_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
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   7.2174(5)
_cell_length_b                   7.2174(5)
_cell_length_c                   12.0476(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     543.49(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4957
_cell_measurement_temperature    296.18(10)
_cell_measurement_theta_max      30.0270
_cell_measurement_theta_min      3.5900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colerless
_exptl_crystal_density_diffrn    3.954
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Clubbed
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10327
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.089
_diffrn_reflns_theta_min         3.672
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  70.00   1.00    3.00    --   12.15-133.00 -64.00   63
  2  ω      9.00  75.00   1.00    3.00    --   12.15-136.00 117.00   66
  3  ω    -62.00  37.00   1.00    3.00    --   12.15 -38.00 -60.00   99
  4  ω    -18.00   7.00   1.00    3.00    --   12.15 -99.00  90.00   25
  5  ω    -12.00  82.00   1.00    3.00    --   12.15  57.00 -90.00   94
  6  ω    -14.00  85.00   1.00    3.00    --   12.15  57.00  90.00   99
  7  ω    -62.00  32.00   1.00    3.00    --   12.15 -38.00 120.00   94
  8  ω    -75.00 -43.00   1.00    3.00    --  -12.30 136.00 -74.69   32
  9  ω    -79.00 -54.00   1.00    3.00    --  -12.30 142.00 104.50   25
 10  ω    -19.00   8.00   1.00    3.00    --  -12.30 -38.00 -60.00   27
 11  ω    -18.00  20.00   1.00    3.00    --  -12.30 -99.00 120.00   38
 12  ω    -65.00 -25.00   1.00    3.00    --  -12.30 -38.00 -60.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                585
_reflns_number_total             636
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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         0.647
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       0.0082(10)
_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   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         636
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.060
_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)+(0.0255P)²+0.4162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0520
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.03(3)
 -0.03(3)
2. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   difmap
_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 0.000000 0.000000 0.27854(8) 0.0096(2) Uani 1 6 d S T P . .
Se1 Se 0.333333 0.666667 0.72143(11) 0.0080(3) Uani 1 6 d S T P . .
Ga1 Ga 0.16730(9) 0.33460(17) 0.50861(10) 0.0081(2) Uani 1 2 d S T P . .
O1W O -0.333333 0.333333 0.6861(15) 0.047(5) Uani 1 6 d S T P . .
O1 O -0.1245(5) 0.1245(5) 0.5490(5) 0.0108(12) Uani 1 2 d S TU P . .
H1 H -0.176001 0.176000 0.587292 0.013 Uiso 1 2 d R U P . .
O2 O 0.0757(10) 0.5379(5) 0.4779(6) 0.0115(13) Uani 1 2 d S T P . .
H2 H -0.017257 0.491370 0.429940 0.014 Uiso 1 2 d R U P . .
O3 O 0.1283(5) 0.2566(10) 0.3476(6) 0.0133(13) Uani 1 2 d S T P . .
O4 O 0.2097(5) 0.4194(10) 0.6744(6) 0.0126(13) Uani 1 2 d S T P . .
O5 O 0.333333 0.666667 0.8556(9) 0.015(3) Uani 1 6 d S T 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 O3 1.807(6) 2 ?
I1 O3 1.807(6) 3 ?
I1 O3 1.807(6) . ?
Se1 O4 1.646(7) 2_665 ?
Se1 O4 1.646(7) . ?
Se1 O4 1.646(7) 3_565 ?
Se1 O5 1.616(11) . ?
Ga1 O1 1.944(2) . ?
Ga1 O1 1.944(2) 3 ?
Ga1 O2 1.922(2) 2_665 ?
Ga1 O2 1.922(2) . ?
Ga1 O3 2.000(7) . ?
Ga1 O4 2.067(7) . ?
O1 H1 0.7920 . ?
O2 H2 0.8196 . ?

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 O3 100.5(3) 2 3 ?
O3 I1 O3 100.5(3) 2 . ?
O3 I1 O3 100.5(3) 3 . ?
O4 Se1 O4 108.8(3) 3_565 2_665 ?
O4 Se1 O4 108.8(3) 3_565 . ?
O4 Se1 O4 108.8(3) 2_665 . ?
O5 Se1 O4 110.1(3) . . ?
O5 Se1 O4 110.1(2) . 3_565 ?
O5 Se1 O4 110.1(3) . 2_665 ?
O1 Ga1 O1 87.8(3) . 3 ?
O1 Ga1 O3 94.5(2) . . ?
O1 Ga1 O3 94.5(2) 3 . ?
O1 Ga1 O4 86.1(2) 3 . ?
O1 Ga1 O4 86.1(2) . . ?
O2 Ga1 O1 176.1(3) 2_665 . ?
O2 Ga1 O1 176.1(3) . 3 ?
O2 Ga1 O1 89.5(2) . . ?
O2 Ga1 O1 89.5(2) 2_665 3 ?
O2 Ga1 O2 93.0(4) 2_665 . ?
O2 Ga1 O3 88.5(2) . . ?
O2 Ga1 O3 88.5(2) 2_665 . ?
O2 Ga1 O4 90.9(2) . . ?
O2 Ga1 O4 90.9(2) 2_665 . ?
O3 Ga1 O4 179.3(3) . . ?
Ga1 O1 Ga1 137.4(3) . 2 ?
Ga1 O1 H1 111.1 . . ?
Ga1 O1 H1 111.1 2 . ?
Ga1 O2 Ga1 138.5(4) 3_565 . ?
Ga1 O2 H2 110.3 . . ?
Ga1 O2 H2 110.3 3_565 . ?
I1 O3 Ga1 131.5(4) . . ?
Se1 O4 Ga1 125.0(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
O3 I1 O3 Ga1 51.4(2) 2 . . . ?
O3 I1 O3 Ga1 -51.4(2) 3 . . . ?
O4 Se1 O4 Ga1 -59.2(3) 2_665 . . . ?
O4 Se1 O4 Ga1 59.2(3) 3_565 . . . ?
O5 Se1 O4 Ga1 180.000(1) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.03(3)
2 -0.03(3)

_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: The oxygen atom O1W is assigned to be a disordered water molecule. 
It is difficult to determine possible hydrogen atom position.
;







####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2244694'
loop_
_audit_author_name
_audit_author_address
Lily
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-02-26 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H6 I1 In3 O13 Se1, 1(O)'
_chemical_formula_sum            'H8 I In3 O14 Se'
_chemical_formula_weight         782.38
_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
O O 0.0106 0.0060 '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'
In In -0.7276 1.3100 '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'
Se Se -0.0929 2.2259 '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      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   7.7587(9)
_cell_length_b                   7.7587(9)
_cell_length_c                   12.2140(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     636.75(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2397
_cell_measurement_temperature    297.04(10)
_cell_measurement_theta_max      29.6720
_cell_measurement_theta_min      4.4380
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    10.739
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Clubbed
_exptl_crystal_F_000             708
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -5 15 0.0180
1 -9 -6 0.9260
-4 5 -15 0.0180
-1 9 6 0.8572
1 -4 16 0.0180
1 -9 -6 0.9260
-1 4 -16 0.0180
-1 9 6 0.8572
-2 -2 16 0.0180
1 -9 -6 0.9260
2 2 -16 0.0180
-1 9 6 0.8572
-5 -1 14 0.0180
1 -9 -6 0.9260
5 1 -14 0.0180
-1 9 6 0.8572
-8 1 10 0.0180
1 -9 -6 0.9260
8 -1 -10 0.0180
-1 9 6 0.8572
-10 3 6 0.0180
1 -9 -6 0.9260
10 -3 -6 0.0180
-1 9 6 0.8572
-11 4 1 0.0180
1 -9 -6 0.9260
11 -4 -1 0.0180
-1 9 6 0.8572
-11 5 -4 0.0180
1 -9 -6 0.9260
11 -5 4 0.0180
-1 9 6 0.8572
-9 6 -9 0.0180
1 -9 -6 0.9260
9 -6 9 0.0180
-1 9 6 0.8572
-7 6 -12 0.0180
1 -9 -6 0.9260
7 -6 12 0.0180
-1 9 6 0.8572
-4 5 -15 0.0180
1 -9 -6 0.9260
4 -5 15 0.0180
-1 9 6 0.8572
-1 4 -16 0.0180
1 -9 -6 0.9260
1 -4 16 0.0180
-1 9 6 0.8572
2 3 -15 0.0180
1 -9 -6 0.9260
-2 -3 15 0.0180
-1 9 6 0.8572
5 1 -13 0.0180
1 -9 -6 0.9260
-5 -1 13 0.0180
-1 9 6 0.8572
8 -1 -10 0.0180
2 -9 -6 0.9260
-8 1 10 0.0180
-2 9 6 0.8572
10 -2 -6 0.0180
2 -9 -6 0.9260
-10 2 6 0.0180
-2 9 6 0.8572
11 -4 -1 0.0180
2 -9 -6 0.9260
-11 4 1 0.0180
-2 9 6 0.8572
11 -5 4 0.0180
2 -9 -6 0.9260
-11 5 -4 0.0180
-2 9 6 0.8572
9 -5 9 0.0180
2 -9 -6 0.9260
-9 5 -9 0.0180
-2 9 6 0.8572
7 -5 12 0.0180
1 -9 -6 0.9260
-7 5 -12 0.0180
-1 9 6 0.8572

_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5304
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.292
_diffrn_reflns_theta_min         3.461
_diffrn_ambient_temperature      297.15
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  22.00   1.00    6.00    --  -10.85 -95.00  42.00   41
  2  ω    -50.00   1.00   1.00    6.00    --  -10.85  95.00 152.00   51
  3  ω      9.00  45.00   1.00    6.00    --   10.92 -95.00  42.00   36
  4  ω    -63.00  34.00   1.00    6.00    --   10.92 -38.00-120.00   97
  5  ω     35.00  66.00   1.00    6.00    --   10.92  38.00 120.00   31
  6  ω    -61.00  35.00   1.00    6.00    --   10.92 -38.00 -30.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.900
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                446
_reflns_number_total             504
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         504
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.057
_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)+(0.0139P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0393
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.04(4)
 -0.04(4)
2. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
3.a Riding coordinates:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   difmap
_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
In1 In 0.16759(6) 0.33517(12) 0.51180(9) 0.01033(19) Uani 1 2 d S T P . .
I1 I 0.000000 0.000000 0.27584(9) 0.0149(3) Uani 1 6 d S T P . .
Se1 Se 0.333333 0.666667 0.72999(13) 0.0123(4) Uani 1 6 d S T P . .
O1 O -0.1243(6) 0.1243(6) 0.5635(6) 0.0137(17) Uani 1 2 d S T P . .
H1 H -0.175732 0.175730 0.601793 0.016 Uiso 1 2 d R U P . .
O2 O 0.0714(12) 0.5357(6) 0.4711(6) 0.0177(18) Uani 1 2 d S T P . .
H2 H -0.021619 0.489190 0.423110 0.021 Uiso 1 2 d R U P . .
O3 O 0.1189(6) 0.2379(12) 0.3431(7) 0.0211(19) Uani 1 2 d S T P . .
O4 O 0.2194(7) 0.4388(13) 0.6831(6) 0.022(2) Uani 1 2 d S T P . .
O5 O 0.333333 0.666667 0.8615(12) 0.020(4) Uani 1 6 d S T P . .
O1W O -0.333333 0.333333 0.694(2) 0.089(10) Uani 1 6 d S T 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
In1 O1 2.121(3) 3 ?
In1 O1 2.121(3) . ?
In1 O2 2.094(3) 2_665 ?
In1 O2 2.094(3) . ?
In1 O3 2.162(8) . ?
In1 O4 2.205(8) . ?
I1 O3 1.797(8) 3 ?
I1 O3 1.797(8) . ?
I1 O3 1.797(8) 2 ?
Se1 O4 1.635(9) 3_565 ?
Se1 O4 1.635(9) . ?
Se1 O4 1.635(9) 2_665 ?
Se1 O5 1.606(15) . ?
O1 H1 0.8353 . ?
O2 H2 0.8565 . ?

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 In1 O1 86.0(4) 3 . ?
O1 In1 O3 94.7(3) . . ?
O1 In1 O3 94.7(3) 3 . ?
O1 In1 O4 85.9(3) . . ?
O1 In1 O4 85.9(3) 3 . ?
O2 In1 O1 175.4(3) 2_665 . ?
O2 In1 O1 90.2(3) . . ?
O2 In1 O1 175.4(3) . 3 ?
O2 In1 O1 90.2(3) 2_665 3 ?
O2 In1 O2 93.4(4) 2_665 . ?
O2 In1 O3 88.2(2) . . ?
O2 In1 O3 88.2(2) 2_665 . ?
O2 In1 O4 91.3(3) 2_665 . ?
O2 In1 O4 91.3(3) . . ?
O3 In1 O4 179.2(4) . . ?
O3 I1 O3 100.8(3) . 3 ?
O3 I1 O3 100.8(3) 2 3 ?
O3 I1 O3 100.8(3) . 2 ?
O4 Se1 O4 108.4(3) 2_665 . ?
O4 Se1 O4 108.4(3) 3_565 . ?
O4 Se1 O4 108.4(3) 3_565 2_665 ?
O5 Se1 O4 110.5(3) . . ?
O5 Se1 O4 110.5(3) . 3_565 ?
O5 Se1 O4 110.5(3) . 2_665 ?
In1 O1 In1 133.8(4) 2 . ?
In1 O1 H1 112.3 2 . ?
In1 O1 H1 112.3 . . ?
In1 O2 In1 134.2(4) 3_565 . ?
In1 O2 H2 112.8 . . ?
In1 O2 H2 112.8 3_565 . ?
I1 O3 In1 134.8(5) . . ?
Se1 O4 In1 128.9(5) . . ?

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
O3 I1 O3 In1 51.6(3) 2 . . . ?
O3 I1 O3 In1 -51.6(3) 3 . . . ?
O4 Se1 O4 In1 -58.8(3) 2_665 . . . ?
O4 Se1 O4 In1 58.8(3) 3_565 . . . ?
O5 Se1 O4 In1 180.000(1) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.04(4)
2 -0.04(4)

_vrf_PLAT306_2                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: The oxygen atom O1W is assigned to be a disordered water molecule. 
It is difficult to determine possible hydrogen atom position.
;

