# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2381797'
loop_
_audit_author_name
_audit_author_address
'Alexander Medvedev'
;Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H20 Cl2 In O5, Cl4 In'
_chemical_formula_sum            'C10 H20 Cl6 In2 O5'
_chemical_formula_weight         662.60

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'
In In -0.7276 1.3100 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.3390(4)
_cell_length_b                   19.5292(10)
_cell_length_c                   7.3963(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.761(2)
_cell_angle_gamma                90
_cell_volume                     1044.73(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.795
_cell_measurement_theta_max      30.565

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.990
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14245
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5497
_reflns_number_gt                5223
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.991

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²+1.5943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5497
_refine_ls_number_parameters     230
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0589
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 1.05900(5) 0.39563(2) 1.06357(5) 0.01326(9) Uani 1 1 d . . . . .
Cl1 Cl 1.2856(3) 0.44477(9) 1.2978(3) 0.0275(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8299(2) 0.34655(9) 0.8296(2) 0.0238(3) Uani 1 1 d . . . . .
O1 O 1.0128(14) 0.3076(5) 1.2471(13) 0.024(2) Uani 0.5 1 d . . P A 1
O2 O 0.8195(14) 0.4260(5) 1.2011(12) 0.020(2) Uani 0.5 1 d . . P A 1
O3 O 0.9908(13) 0.5068(5) 0.9895(14) 0.0199(19) Uani 0.5 1 d . . P A 1
O4 O 1.2043(13) 0.4244(4) 0.8225(13) 0.0188(19) Uani 0.5 1 d . . P A 1
O5 O 1.2446(14) 0.3080(5) 1.0186(14) 0.024(2) Uani 0.5 1 d . . P A 1
O6 O 1.1656(13) 0.2927(4) 1.1695(12) 0.0162(19) Uani 0.5 1 d . . P A 2
O7 O 0.8799(14) 0.3598(5) 1.2724(12) 0.021(2) Uani 0.5 1 d . . P A 2
O8 O 0.8671(12) 0.4821(5) 1.1095(12) 0.0170(18) Uani 0.5 1 d . . P A 2
O9 O 1.0846(13) 0.4765(5) 0.8530(12) 0.020(2) Uani 0.5 1 d . . P A 2
O10 O 1.2957(14) 0.3682(5) 0.9274(16) 0.032(3) Uani 0.5 1 d . . P A 2
C1 C 0.849(2) 0.3151(7) 1.325(2) 0.0253(7) Uani 0.5 1 d . . P A 1
H1A H 0.859310 0.287579 1.438643 0.030 Uiso 0.5 1 calc R U P A 1
H1B H 0.741005 0.298264 1.237484 0.030 Uiso 0.5 1 calc R U P A 1
C2 C 0.822(2) 0.3890(8) 1.368(2) 0.0253(7) Uani 0.5 1 d . . P A 1
H2A H 0.703547 0.395394 1.413291 0.030 Uiso 0.5 1 calc R U P A 1
H2B H 0.923861 0.405349 1.462908 0.030 Uiso 0.5 1 calc R U P A 1
C3 C 0.801(2) 0.4975(7) 1.219(2) 0.0253(7) Uani 0.5 1 d . . P A 1
H3A H 0.898959 0.515347 1.315463 0.030 Uiso 0.5 1 calc R U P A 1
H3B H 0.679207 0.508521 1.252447 0.030 Uiso 0.5 1 calc R U P A 1
C4 C 0.816(2) 0.5295(8) 1.036(2) 0.0253(7) Uani 0.5 1 d . . P A 1
H4A H 0.712285 0.514675 0.941001 0.030 Uiso 0.5 1 calc R U P A 1
H4B H 0.813976 0.580039 1.045138 0.030 Uiso 0.5 1 calc R U P A 1
C5 C 1.032(2) 0.5283(8) 0.815(2) 0.0253(7) Uani 0.5 1 d . . P A 1
H5A H 1.038099 0.578825 0.808840 0.030 Uiso 0.5 1 calc R U P A 1
H5B H 0.935404 0.511863 0.714104 0.030 Uiso 0.5 1 calc R U P A 1
C6 C 1.215(2) 0.4971(8) 0.801(2) 0.0253(7) Uani 0.5 1 d . . P A 1
H6A H 1.248639 0.508018 0.680311 0.030 Uiso 0.5 1 calc R U P A 1
H6B H 1.311536 0.516197 0.897811 0.030 Uiso 0.5 1 calc R U P A 1
C7 C 1.374(2) 0.3859(8) 0.829(2) 0.0253(7) Uani 0.5 1 d . . P A 1
H7A H 1.468589 0.402438 0.931313 0.030 Uiso 0.5 1 calc R U P A 1
H7B H 1.422620 0.391964 0.713006 0.030 Uiso 0.5 1 calc R U P A 1
C8 C 1.334(2) 0.3120(7) 0.856(2) 0.0253(7) Uani 0.5 1 d . . P A 1
H8A H 1.250336 0.293778 0.747505 0.030 Uiso 0.5 1 calc R U P A 1
H8B H 1.449334 0.284999 0.875025 0.030 Uiso 0.5 1 calc R U P A 1
C9 C 1.191(2) 0.2420(8) 1.062(2) 0.0253(7) Uani 0.5 1 d . . P A 1
H9A H 1.300447 0.216311 1.123198 0.030 Uiso 0.5 1 calc R U P A 1
H9B H 1.138850 0.217435 0.948012 0.030 Uiso 0.5 1 calc R U P A 1
C10 C 1.046(2) 0.2442(8) 1.189(2) 0.0253(7) Uani 0.5 1 d . . P A 1
H10A H 0.928517 0.224722 1.123619 0.030 Uiso 0.5 1 calc R U P A 1
H10B H 1.088250 0.215011 1.297679 0.030 Uiso 0.5 1 calc R U P A 1
C11 C 0.788(2) 0.4130(8) 1.347(2) 0.0253(7) Uani 0.5 1 d . . P A 2
H11A H 0.873228 0.435676 1.447379 0.030 Uiso 0.5 1 calc R U P A 2
H11B H 0.682581 0.394140 1.399749 0.030 Uiso 0.5 1 calc R U P A 2
C12 C 0.719(2) 0.4634(7) 1.203(2) 0.0253(7) Uani 0.5 1 d . . P A 2
H12A H 0.615807 0.443368 1.115631 0.030 Uiso 0.5 1 calc R U P A 2
H12B H 0.672163 0.504500 1.259247 0.030 Uiso 0.5 1 calc R U P A 2
C13 C 0.826(2) 0.5261(8) 0.962(2) 0.0253(7) Uani 0.5 1 d . . P A 2
H13A H 0.775714 0.569302 1.002778 0.030 Uiso 0.5 1 calc R U P A 2
H13B H 0.731146 0.505118 0.867523 0.030 Uiso 0.5 1 calc R U P A 2
C14 C 0.997(2) 0.5413(7) 0.881(2) 0.0253(7) Uani 0.5 1 d . . P A 2
H14A H 0.963130 0.565551 0.762228 0.030 Uiso 0.5 1 calc R U P A 2
H14B H 1.082984 0.570640 0.964811 0.030 Uiso 0.5 1 calc R U P A 2
C15 C 1.251(2) 0.4772(8) 0.784(2) 0.0253(7) Uani 0.5 1 d . . P A 2
H15A H 1.344113 0.504742 0.865595 0.030 Uiso 0.5 1 calc R U P A 2
H15B H 1.231023 0.498656 0.660847 0.030 Uiso 0.5 1 calc R U P A 2
C16 C 1.322(2) 0.4056(8) 0.771(2) 0.0253(7) Uani 0.5 1 d . . P A 2
H16A H 1.255032 0.383099 0.659139 0.030 Uiso 0.5 1 calc R U P A 2
H16B H 1.455133 0.406765 0.762448 0.030 Uiso 0.5 1 calc R U P A 2
C17 C 1.385(2) 0.3021(7) 0.969(2) 0.0253(7) Uani 0.5 1 d . . P A 2
H17A H 1.495601 0.307501 1.064802 0.030 Uiso 0.5 1 calc R U P A 2
H17B H 1.424543 0.283175 0.857502 0.030 Uiso 0.5 1 calc R U P A 2
C18 C 1.250(2) 0.2548(8) 1.034(2) 0.0253(7) Uani 0.5 1 d . . P A 2
H18A H 1.154778 0.240208 0.930216 0.030 Uiso 0.5 1 calc R U P A 2
H18B H 1.314603 0.213511 1.090737 0.030 Uiso 0.5 1 calc R U P A 2
C19 C 1.041(2) 0.2557(8) 1.268(2) 0.0253(7) Uani 0.5 1 d . . P A 2
H19A H 1.109077 0.218789 1.343269 0.030 Uiso 0.5 1 calc R U P A 2
H19B H 0.939507 0.234759 1.180769 0.030 Uiso 0.5 1 calc R U P A 2
C20 C 0.968(2) 0.3055(7) 1.387(2) 0.0253(7) Uani 0.5 1 d . . P A 2
H20A H 0.876787 0.282981 1.451974 0.030 Uiso 0.5 1 calc R U P A 2
H20B H 1.068954 0.324137 1.478862 0.030 Uiso 0.5 1 calc R U P A 2
In2 In 0.38760(6) 0.65196(2) 0.38656(6) 0.01905(10) Uani 1 1 d . . . . .
Cl3 Cl 0.5778(3) 0.57306(9) 0.5718(3) 0.0273(4) Uani 1 1 d . . . . .
Cl4 Cl 0.5029(3) 0.75865(9) 0.5013(3) 0.0337(4) Uani 1 1 d . . . . .
Cl5 Cl 0.0734(2) 0.63978(11) 0.4117(3) 0.0332(4) Uani 1 1 d . . . . .
Cl6 Cl 0.4192(2) 0.64065(9) 0.0761(2) 0.0278(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
In1 O10 2.216(9) . ?
In1 O5 2.247(9) . ?
In1 O9 2.248(9) . ?
In1 O6 2.250(8) . ?
In1 O1 2.251(9) . ?
In1 O2 2.254(9) . ?
In1 O8 2.261(8) . ?
In1 O3 2.273(9) . ?
In1 O4 2.298(9) . ?
In1 O7 2.300(9) . ?
In1 Cl1 2.3899(18) . ?
In1 Cl2 2.3988(17) . ?
O1 C10 1.345(18) . ?
O1 C1 1.427(16) . ?
O2 C3 1.412(16) . ?
O2 C2 1.426(17) . ?
O3 C5 1.436(17) . ?
O3 C4 1.450(17) . ?
O4 C6 1.432(17) . ?
O4 C7 1.450(16) . ?
O5 C9 1.402(18) . ?
O5 C8 1.463(16) . ?
O6 C19 1.452(16) . ?
O6 C18 1.466(16) . ?
O7 C11 1.406(17) . ?
O7 C20 1.437(16) . ?
O8 C13 1.380(17) . ?
O8 C12 1.434(16) . ?
O9 C15 1.403(17) . ?
O9 C14 1.448(16) . ?
O10 C16 1.410(16) . ?
O10 C17 1.456(16) . ?
C1 C2 1.50(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.509(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.496(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.49(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.535(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.47(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.51(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.50(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.49(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.473(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
In2 Cl4 2.3525(19) . ?
In2 Cl3 2.3564(18) . ?
In2 Cl5 2.3565(17) . ?
In2 Cl6 2.3575(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
O10 In1 O9 72.0(3) . . ?
O10 In1 O6 71.9(3) . . ?
O9 In1 O6 143.5(3) . . ?
O5 In1 O1 70.4(3) . . ?
O5 In1 O2 143.7(3) . . ?
O1 In1 O2 73.7(3) . . ?
O10 In1 O8 143.6(3) . . ?
O9 In1 O8 72.9(3) . . ?
O6 In1 O8 143.5(3) . . ?
O5 In1 O3 143.7(3) . . ?
O1 In1 O3 145.6(3) . . ?
O2 In1 O3 72.6(3) . . ?
O5 In1 O4 72.5(3) . . ?
O1 In1 O4 142.4(3) . . ?
O2 In1 O4 141.8(3) . . ?
O3 In1 O4 72.0(3) . . ?
O10 In1 O7 144.3(3) . . ?
O9 In1 O7 143.4(3) . . ?
O6 In1 O7 72.5(3) . . ?
O8 In1 O7 71.6(3) . . ?
O10 In1 Cl1 85.6(3) . . ?
O5 In1 Cl1 92.8(3) . . ?
O9 In1 Cl1 95.2(3) . . ?
O6 In1 Cl1 87.0(3) . . ?
O1 In1 Cl1 91.5(3) . . ?
O2 In1 Cl1 93.9(3) . . ?
O8 In1 Cl1 88.0(2) . . ?
O3 In1 Cl1 83.6(3) . . ?
O4 In1 Cl1 96.1(3) . . ?
O7 In1 Cl1 92.4(3) . . ?
O10 In1 Cl2 94.8(3) . . ?
O5 In1 Cl2 87.5(3) . . ?
O9 In1 Cl2 84.9(3) . . ?
O6 In1 Cl2 93.1(2) . . ?
O1 In1 Cl2 88.4(3) . . ?
O2 In1 Cl2 85.7(3) . . ?
O8 In1 Cl2 91.6(2) . . ?
O3 In1 Cl2 96.3(3) . . ?
O4 In1 Cl2 84.2(3) . . ?
O7 In1 Cl2 87.3(3) . . ?
Cl1 In1 Cl2 179.61(7) . . ?
C10 O1 C1 115.6(11) . . ?
C10 O1 In1 117.2(8) . . ?
C1 O1 In1 112.9(8) . . ?
C3 O2 C2 114.1(10) . . ?
C3 O2 In1 113.4(8) . . ?
C2 O2 In1 111.2(8) . . ?
C5 O3 C4 116.8(11) . . ?
C5 O3 In1 115.1(8) . . ?
C4 O3 In1 113.7(8) . . ?
C6 O4 C7 117.1(10) . . ?
C6 O4 In1 111.7(8) . . ?
C7 O4 In1 110.9(8) . . ?
C9 O5 C8 115.0(10) . . ?
C9 O5 In1 117.7(8) . . ?
C8 O5 In1 116.5(8) . . ?
C19 O6 C18 117.8(10) . . ?
C19 O6 In1 114.1(7) . . ?
C18 O6 In1 112.1(8) . . ?
C11 O7 C20 120.7(10) . . ?
C11 O7 In1 114.1(8) . . ?
C20 O7 In1 111.7(7) . . ?
C13 O8 C12 117.4(10) . . ?
C13 O8 In1 113.8(8) . . ?
C12 O8 In1 115.2(7) . . ?
C15 O9 C14 118.5(11) . . ?
C15 O9 In1 116.1(8) . . ?
C14 O9 In1 115.2(8) . . ?
C16 O10 C17 120.8(10) . . ?
C16 O10 In1 118.4(8) . . ?
C17 O10 In1 118.6(8) . . ?
O1 C1 C2 109.6(12) . . ?
O1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
O2 C2 C1 106.7(12) . . ?
O2 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O2 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O2 C3 C4 107.7(11) . . ?
O2 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
O2 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
O3 C4 C3 106.9(12) . . ?
O3 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
O3 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
O3 C5 C6 105.7(11) . . ?
O3 C5 H5A 110.6 . . ?
C6 C5 H5A 110.6 . . ?
O3 C5 H5B 110.6 . . ?
C6 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
O4 C6 C5 109.2(12) . . ?
O4 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
O4 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
O4 C7 C8 108.4(11) . . ?
O4 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
O4 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O5 C8 C7 106.9(11) . . ?
O5 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
O5 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
O5 C9 C10 111.5(12) . . ?
O5 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
O5 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O1 C10 C9 113.7(12) . . ?
O1 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
O1 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O7 C11 C12 109.7(12) . . ?
O7 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
O7 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O8 C12 C11 109.0(12) . . ?
O8 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O8 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O8 C13 C14 110.8(12) . . ?
O8 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
O8 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
O9 C14 C13 107.6(11) . . ?
O9 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
O9 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O9 C15 C16 110.3(12) . . ?
O9 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
O9 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
O10 C16 C15 109.5(11) . . ?
O10 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
O10 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
O10 C17 C18 108.6(11) . . ?
O10 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O10 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
O6 C18 C17 106.8(12) . . ?
O6 C18 H18A 110.4 . . ?
C17 C18 H18A 110.4 . . ?
O6 C18 H18B 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
O6 C19 C20 107.2(12) . . ?
O6 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O6 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
O7 C20 C19 108.1(11) . . ?
O7 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O7 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
Cl4 In2 Cl3 103.18(7) . . ?
Cl4 In2 Cl5 110.96(7) . . ?
Cl3 In2 Cl5 112.30(7) . . ?
Cl4 In2 Cl6 110.23(7) . . ?
Cl3 In2 Cl6 111.03(7) . . ?
Cl5 In2 Cl6 109.06(7) . . ?

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
C10 O1 C1 C2 -175.1(13) . . . . ?
In1 O1 C1 C2 -36.3(15) . . . . ?
C3 O2 C2 C1 -178.1(12) . . . . ?
In1 O2 C2 C1 -48.3(13) . . . . ?
O1 C1 C2 O2 55.9(16) . . . . ?
C2 O2 C3 C4 175.4(12) . . . . ?
In1 O2 C3 C4 46.8(14) . . . . ?
C5 O3 C4 C3 176.9(12) . . . . ?
In1 O3 C4 C3 39.1(14) . . . . ?
O2 C3 C4 O3 -55.5(16) . . . . ?
C4 O3 C5 C6 -179.0(12) . . . . ?
In1 O3 C5 C6 -41.8(14) . . . . ?
C7 O4 C6 C5 -174.8(12) . . . . ?
In1 O4 C6 C5 -45.4(14) . . . . ?
O3 C5 C6 O4 56.5(16) . . . . ?
C6 O4 C7 C8 178.6(12) . . . . ?
In1 O4 C7 C8 48.8(13) . . . . ?
C9 O5 C8 C7 178.1(12) . . . . ?
In1 O5 C8 C7 34.5(15) . . . . ?
O4 C7 C8 O5 -53.7(16) . . . . ?
C8 O5 C9 C10 -161.2(12) . . . . ?
In1 O5 C9 C10 -18.1(16) . . . . ?
C1 O1 C10 C9 164.5(12) . . . . ?
In1 O1 C10 C9 27.6(17) . . . . ?
O5 C9 C10 O1 -6.0(19) . . . . ?
C20 O7 C11 C12 177.1(13) . . . . ?
In1 O7 C11 C12 39.7(15) . . . . ?
C13 O8 C12 C11 176.3(13) . . . . ?
In1 O8 C12 C11 38.1(15) . . . . ?
O7 C11 C12 O8 -50.3(17) . . . . ?
C12 O8 C13 C14 179.2(12) . . . . ?
In1 O8 C13 C14 -41.9(15) . . . . ?
C15 O9 C14 C13 -177.8(13) . . . . ?
In1 O9 C14 C13 -34.0(14) . . . . ?
O8 C13 C14 O9 49.3(17) . . . . ?
C14 O9 C15 C16 178.2(12) . . . . ?
In1 O9 C15 C16 34.7(15) . . . . ?
C17 O10 C16 C15 -167.4(13) . . . . ?
In1 O10 C16 C15 29.9(16) . . . . ?
O9 C15 C16 O10 -40.8(18) . . . . ?
C16 O10 C17 C18 -139.0(14) . . . . ?
In1 O10 C17 C18 23.7(16) . . . . ?
C19 O6 C18 C17 -174.1(12) . . . . ?
In1 O6 C18 C17 50.4(13) . . . . ?
O10 C17 C18 O6 -46.6(15) . . . . ?
C18 O6 C19 C20 -176.8(12) . . . . ?
In1 O6 C19 C20 -42.2(14) . . . . ?
C11 O7 C20 C19 176.5(13) . . . . ?
In1 O7 C20 C19 -45.2(14) . . . . ?
O6 C19 C20 O7 56.8(15) . . . . ?

_refine_diff_density_max         0.822
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2431052'
loop_
_audit_author_name
_audit_author_address
'Alexander Medvedev'
;Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H24 Cl2 In O6, Cl4 H2 In O2'
_chemical_formula_sum            'C12 H26 Cl6 In2 O8'
_chemical_formula_weight         740.67

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'
In In -0.7276 1.3100 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   7.5464(3)
_cell_length_b                   11.0757(4)
_cell_length_c                   14.9120(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.9080(10)
_cell_angle_gamma                90
_cell_volume                     1219.55(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9381
_cell_measurement_theta_min      2.309
_cell_measurement_theta_max      30.517

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.582
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5860
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19898
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.839
_diffrn_reflns_theta_max         30.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7376
_reflns_number_gt                7170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.979
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3381 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7376
_refine_ls_number_parameters     261
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0461
_refine_ls_wR_factor_gt          0.0459
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.81830(3) 0.50005(2) 0.64329(2) 0.01163(5) Uani 1 1 d . . . . .
Cl1 Cl 0.57378(13) 0.47954(9) 0.51593(7) 0.01875(18) Uani 1 1 d . . . . .
Cl2 Cl 1.05700(13) 0.52131(9) 0.77318(6) 0.01780(18) Uani 1 1 d . . . . .
O1 O 0.6521(3) 0.6254(2) 0.71632(16) 0.0125(5) Uani 1 1 d . . . . .
O2 O 0.6552(3) 0.3854(2) 0.73008(18) 0.0178(5) Uani 1 1 d . . . . .
O3 O 0.8648(4) 0.2967(2) 0.62436(19) 0.0220(6) Uani 1 1 d . . . . .
O4 O 1.0478(4) 0.4674(2) 0.56292(18) 0.0189(6) Uani 1 1 d . . . . .
O5 O 0.8916(3) 0.6832(2) 0.58072(17) 0.0144(5) Uani 1 1 d . . . . .
O6 O 0.5598(3) 0.8301(2) 0.60401(16) 0.0153(5) Uani 1 1 d . . . . .
C1 C 0.5534(5) 0.5698(3) 0.7789(3) 0.0162(7) Uani 1 1 d . . . . .
H1A H 0.447196 0.619774 0.784018 0.019 Uiso 1 1 calc R U . . .
H1B H 0.632255 0.562280 0.840556 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4928(5) 0.4470(3) 0.7418(3) 0.0179(7) Uani 1 1 d . . . . .
H2A H 0.433938 0.402619 0.785385 0.021 Uiso 1 1 calc R U . . .
H2B H 0.405851 0.454150 0.682510 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6225(6) 0.2629(3) 0.6978(3) 0.0275(9) Uani 1 1 d . . . . .
H3A H 0.534048 0.261332 0.638631 0.033 Uiso 1 1 calc R U . . .
H3B H 0.574278 0.213799 0.742816 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8030(6) 0.2145(4) 0.6861(3) 0.0320(10) Uani 1 1 d . . . . .
H4A H 0.889662 0.211894 0.745775 0.038 Uiso 1 1 calc R U . . .
H4B H 0.789613 0.132019 0.659997 0.038 Uiso 1 1 calc R U . . .
C5 C 1.0321(5) 0.2619(4) 0.5993(3) 0.0241(9) Uani 1 1 d . . . . .
H5A H 1.024806 0.177791 0.576450 0.029 Uiso 1 1 calc R U . . .
H5B H 1.134236 0.268095 0.652755 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0576(6) 0.3479(4) 0.5254(3) 0.0239(9) Uani 1 1 d . . . . .
H6A H 1.176605 0.334929 0.508884 0.029 Uiso 1 1 calc R U . . .
H6B H 0.961252 0.336698 0.469935 0.029 Uiso 1 1 calc R U . . .
C7 C 1.0918(5) 0.5664(4) 0.5086(3) 0.0224(9) Uani 1 1 d . . . . .
H7A H 1.005930 0.570387 0.448701 0.027 Uiso 1 1 calc R U . . .
H7B H 1.216341 0.558060 0.497791 0.027 Uiso 1 1 calc R U . . .
C8 C 1.0757(5) 0.6766(3) 0.5652(3) 0.0191(8) Uani 1 1 d . . . . .
H8A H 1.162918 0.671586 0.624600 0.023 Uiso 1 1 calc R U . . .
H8B H 1.103410 0.749915 0.532740 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7684(5) 0.7557(3) 0.5133(2) 0.0171(7) Uani 1 1 d . . . . .
H9A H 0.663505 0.705648 0.484205 0.021 Uiso 1 1 calc R U . . .
H9B H 0.831564 0.782514 0.464895 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7025(5) 0.8639(3) 0.5574(2) 0.0159(7) Uani 1 1 d . . . . .
H10A H 0.804354 0.900023 0.601922 0.019 Uiso 1 1 calc R U . . .
H10B H 0.656549 0.925286 0.510032 0.019 Uiso 1 1 calc R U . . .
C11 C 0.5975(5) 0.8410(3) 0.7020(2) 0.0167(7) Uani 1 1 d . . . . .
H11A H 0.482593 0.836057 0.724058 0.020 Uiso 1 1 calc R U . . .
H11B H 0.652269 0.921009 0.719673 0.020 Uiso 1 1 calc R U . . .
C12 C 0.7246(5) 0.7434(3) 0.7476(2) 0.0132(7) Uani 1 1 d . . . . .
H12A H 0.845143 0.754221 0.732215 0.016 Uiso 1 1 calc R U . . .
H12B H 0.739153 0.749061 0.814958 0.016 Uiso 1 1 calc R U . . .
In2 In 0.20758(3) 1.02052(2) 0.38588(2) 0.01252(5) Uani 1 1 d . . . . .
Cl3 Cl 0.29654(14) 0.81635(8) 0.36661(7) 0.0248(2) Uani 1 1 d . . . . .
Cl4 Cl 0.43141(14) 1.17127(9) 0.42178(7) 0.0254(2) Uani 1 1 d . . . . .
Cl5 Cl -0.08832(12) 1.04014(9) 0.41565(7) 0.02081(19) Uani 1 1 d . . . . .
Cl6 Cl 0.11291(14) 1.06963(10) 0.22271(7) 0.0234(2) Uani 1 1 d . . . . .
O7 O 0.2843(4) 0.9611(2) 0.53872(18) 0.0163(5) Uani 1 1 d D . . . .
H7 H 0.375(6) 0.914(4) 0.559(3) 0.042(15) Uiso 1 1 d D . . . .
O8 O 0.3339(4) 1.0603(2) 0.60406(19) 0.0216(6) Uani 1 1 d D . . . .
H8 H 0.271(7) 1.031(4) 0.643(3) 0.039(16) Uiso 1 1 d 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
In1 O1 2.291(2) . ?
In1 O3 2.306(3) . ?
In1 O4 2.329(3) . ?
In1 O2 2.337(3) . ?
In1 O5 2.347(2) . ?
In1 Cl2 2.3689(10) . ?
In1 Cl1 2.3701(10) . ?
O1 C1 1.446(4) . ?
O1 C12 1.456(4) . ?
O2 C2 1.444(4) . ?
O2 C3 1.445(4) . ?
O3 C4 1.439(5) . ?
O3 C5 1.441(5) . ?
O4 C7 1.443(5) . ?
O4 C6 1.444(4) . ?
O5 C8 1.456(4) . ?
O5 C9 1.460(4) . ?
O6 C11 1.436(4) . ?
O6 C10 1.446(4) . ?
C1 C2 1.503(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.507(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.499(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.503(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.501(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.511(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
In2 O7 2.328(3) . ?
In2 Cl4 2.3567(10) . ?
In2 Cl5 2.3748(9) . ?
In2 Cl3 2.3930(9) . ?
In2 Cl6 2.4513(10) . ?
O7 O8 1.464(4) . ?
O7 H7 0.87(4) . ?
O8 H8 0.89(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
O1 In1 O3 139.65(9) . . ?
O1 In1 O4 151.27(9) . . ?
O3 In1 O4 68.72(9) . . ?
O1 In1 O2 70.32(9) . . ?
O3 In1 O2 69.39(9) . . ?
O4 In1 O2 137.17(9) . . ?
O1 In1 O5 82.09(8) . . ?
O3 In1 O5 137.86(9) . . ?
O4 In1 O5 70.63(9) . . ?
O2 In1 O5 152.18(8) . . ?
O1 In1 Cl2 87.12(7) . . ?
O3 In1 Cl2 95.04(8) . . ?
O4 In1 Cl2 85.15(8) . . ?
O2 In1 Cl2 89.99(7) . . ?
O5 In1 Cl2 92.13(7) . . ?
O1 In1 Cl1 91.54(7) . . ?
O3 In1 Cl1 85.49(8) . . ?
O4 In1 Cl1 96.39(8) . . ?
O2 In1 Cl1 88.84(7) . . ?
O5 In1 Cl1 88.44(7) . . ?
Cl2 In1 Cl1 178.45(4) . . ?
C1 O1 C12 112.7(3) . . ?
C1 O1 In1 117.00(19) . . ?
C12 O1 In1 119.3(2) . . ?
C2 O2 C3 113.2(3) . . ?
C2 O2 In1 111.6(2) . . ?
C3 O2 In1 113.5(2) . . ?
C4 O3 C5 114.5(3) . . ?
C4 O3 In1 117.5(2) . . ?
C5 O3 In1 117.1(2) . . ?
C7 O4 C6 116.3(3) . . ?
C7 O4 In1 116.9(2) . . ?
C6 O4 In1 116.4(2) . . ?
C8 O5 C9 114.3(3) . . ?
C8 O5 In1 109.3(2) . . ?
C9 O5 In1 125.4(2) . . ?
C11 O6 C10 117.2(3) . . ?
O1 C1 C2 107.8(3) . . ?
O1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.5 . . ?
O2 C2 C1 105.7(3) . . ?
O2 C2 H2A 110.6 . . ?
C1 C2 H2A 110.6 . . ?
O2 C2 H2B 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
O2 C3 C4 106.0(3) . . ?
O2 C3 H3A 110.5 . . ?
C4 C3 H3A 110.5 . . ?
O2 C3 H3B 110.5 . . ?
C4 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
O3 C4 C3 105.6(3) . . ?
O3 C4 H4A 110.6 . . ?
C3 C4 H4A 110.6 . . ?
O3 C4 H4B 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
O3 C5 C6 105.8(3) . . ?
O3 C5 H5A 110.6 . . ?
C6 C5 H5A 110.6 . . ?
O3 C5 H5B 110.6 . . ?
C6 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
O4 C6 C5 105.8(3) . . ?
O4 C6 H6A 110.6 . . ?
C5 C6 H6A 110.6 . . ?
O4 C6 H6B 110.6 . . ?
C5 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
O4 C7 C8 104.3(3) . . ?
O4 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
O4 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
O5 C8 C7 108.7(3) . . ?
O5 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O5 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O5 C9 C10 111.1(3) . . ?
O5 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
O5 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O6 C10 C9 110.5(3) . . ?
O6 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
O6 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O6 C11 C12 111.8(3) . . ?
O6 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
O6 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O1 C12 C11 109.7(3) . . ?
O1 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O1 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O7 In2 Cl4 87.47(7) . . ?
O7 In2 Cl5 84.05(7) . . ?
Cl4 In2 Cl5 123.38(4) . . ?
O7 In2 Cl3 80.29(7) . . ?
Cl4 In2 Cl3 119.41(4) . . ?
Cl5 In2 Cl3 114.00(4) . . ?
O7 In2 Cl6 175.77(7) . . ?
Cl4 In2 Cl6 96.70(4) . . ?
Cl5 In2 Cl6 94.16(3) . . ?
Cl3 In2 Cl6 97.01(4) . . ?
O8 O7 In2 114.67(18) . . ?
O8 O7 H7 98(3) . . ?
In2 O7 H7 123(3) . . ?
O7 O8 H8 94(3) . . ?

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
C12 O1 C1 C2 -177.5(3) . . . . ?
In1 O1 C1 C2 -33.6(4) . . . . ?
C3 O2 C2 C1 177.8(3) . . . . ?
In1 O2 C2 C1 -52.7(3) . . . . ?
O1 C1 C2 O2 55.2(4) . . . . ?
C2 O2 C3 C4 177.9(3) . . . . ?
In1 O2 C3 C4 49.4(4) . . . . ?
C5 O3 C4 C3 -176.2(3) . . . . ?
In1 O3 C4 C3 40.5(4) . . . . ?
O2 C3 C4 O3 -56.5(4) . . . . ?
C4 O3 C5 C6 171.9(3) . . . . ?
In1 O3 C5 C6 -44.6(4) . . . . ?
C7 O4 C6 C5 172.3(3) . . . . ?
In1 O4 C6 C5 -43.7(4) . . . . ?
O3 C5 C6 O4 54.5(4) . . . . ?
C6 O4 C7 C8 -178.3(3) . . . . ?
In1 O4 C7 C8 37.9(4) . . . . ?
C9 O5 C8 C7 -92.7(4) . . . . ?
In1 O5 C8 C7 53.5(3) . . . . ?
O4 C7 C8 O5 -59.4(4) . . . . ?
C8 O5 C9 C10 -116.2(3) . . . . ?
In1 O5 C9 C10 103.8(3) . . . . ?
C11 O6 C10 C9 114.0(3) . . . . ?
O5 C9 C10 O6 -79.0(4) . . . . ?
C10 O6 C11 C12 -73.5(4) . . . . ?
C1 O1 C12 C11 -96.7(3) . . . . ?
In1 O1 C12 C11 120.3(3) . . . . ?
O6 C11 C12 O1 -54.4(4) . . . . ?

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
O7 H7 O6 0.87(4) 1.69(4) 2.557(4) 176(5) . yes
O8 H8 Cl6 0.89(4) 2.15(4) 3.033(3) 170(4) 2_575 yes

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.099


_chemical_properties_physical    Moisture-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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2355318'
loop_
_audit_author_name
_audit_author_address
'Alexander Medvedev'
;Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H24 O6, Cl3 H6 In O4'
_chemical_formula_sum            'C12 H30 Cl3 In O10'
_chemical_formula_weight         555.53

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'
In In -0.7276 1.3100 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2794(3)
_cell_length_b                   9.9965(3)
_cell_length_c                   13.2310(4)
_cell_angle_alpha                100.7770(10)
_cell_angle_beta                 90.0930(10)
_cell_angle_gamma                117.3570(10)
_cell_volume                     1065.43(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.57

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.529
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15197
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5138
_reflns_number_gt                4716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+0.4437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5138
_refine_ls_number_parameters     259
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0464
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.54103(2) 0.78457(2) 0.25386(2) 0.00930(4) Uani 1 1 d . . . . .
Cl1 Cl 0.64480(6) 0.65528(5) 0.34270(4) 0.01658(10) Uani 1 1 d . . . . .
Cl2 Cl 0.35491(6) 0.84555(6) 0.16778(4) 0.01588(10) Uani 1 1 d . . . . .
Cl3 Cl 0.79285(6) 0.97410(6) 0.20778(4) 0.01901(10) Uani 1 1 d . . . . .
O1 O 0.28865(17) 0.62927(17) 0.32804(11) 0.0167(3) Uani 1 1 d D . . . .
H1 H 0.269(3) 0.679(3) 0.3806(13) 0.035(8) Uiso 1 1 d D . . . .
O2 O 0.13783(19) 0.55832(19) 0.25974(12) 0.0256(3) Uani 1 1 d D . . . .
H2 H 0.176(6) 0.617(5) 0.215(3) 0.17(2) Uiso 1 1 d D . . . .
O3 O 0.55014(17) 0.93805(16) 0.40084(10) 0.0128(3) Uani 1 1 d D . . . .
H31 H 0.617(2) 0.948(3) 0.4473(15) 0.034(8) Uiso 1 1 d D . . . .
H32 H 0.547(3) 1.0199(19) 0.396(2) 0.037(8) Uiso 1 1 d D . . . .
O4 O 0.47640(18) 0.59648(16) 0.11934(10) 0.0143(3) Uani 1 1 d D . . . .
H41 H 0.450(3) 0.5065(15) 0.1270(19) 0.030(7) Uiso 1 1 d D . . . .
H42 H 0.419(3) 0.590(3) 0.0679(14) 0.041(8) Uiso 1 1 d D . . . .
O5 O 0.76835(16) 0.98022(15) 0.56819(10) 0.0147(3) Uani 1 1 d . . . . .
O6 O 0.44444(16) 0.78000(15) 0.61439(10) 0.0146(3) Uani 1 1 d . . . . .
O7 O 0.16686(16) 0.74270(15) 0.49690(10) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.9179(2) 1.1199(2) 0.59721(16) 0.0172(4) Uani 1 1 d . . . . .
H1A H 1.007928 1.096312 0.610497 0.021 Uiso 1 1 calc R U . . .
H1B H 0.909258 1.183978 0.661283 0.021 Uiso 1 1 calc R U . . .
C2 C 0.7351(2) 0.8904(2) 0.64556(15) 0.0159(4) Uani 1 1 d . . . . .
H2A H 0.728443 0.950689 0.712196 0.019 Uiso 1 1 calc R U . . .
H2B H 0.825042 0.865230 0.655049 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5780(2) 0.7447(2) 0.61484(15) 0.0149(4) Uani 1 1 d . . . . .
H3A H 0.580350 0.689114 0.545113 0.018 Uiso 1 1 calc R U . . .
H3B H 0.563473 0.677244 0.664137 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2927(2) 0.6417(2) 0.59444(15) 0.0158(4) Uani 1 1 d . . . . .
H4A H 0.279489 0.585352 0.650728 0.019 Uiso 1 1 calc R U . . .
H4B H 0.290805 0.574290 0.528701 0.019 Uiso 1 1 calc R U . . .
C5 C 0.1569(2) 0.6811(2) 0.58764(15) 0.0165(4) Uani 1 1 d . . . . .
H5A H 0.050751 0.587767 0.583500 0.020 Uiso 1 1 calc R U . . .
H5B H 0.166156 0.758050 0.649902 0.020 Uiso 1 1 calc R U . . .
C6 C 0.0480(2) 0.7949(2) 0.48881(16) 0.0183(4) Uani 1 1 d . . . . .
H6A H 0.052907 0.863608 0.554673 0.022 Uiso 1 1 calc R U . . .
H6B H -0.062723 0.705750 0.474769 0.022 Uiso 1 1 calc R U . . .
O8 O 0.85589(16) 0.61933(16) -0.01725(10) 0.0156(3) Uani 1 1 d . . . . .
O9 O 0.64246(16) 0.38449(15) 0.07225(10) 0.0141(3) Uani 1 1 d . . . . .
O10 O 0.33487(16) 0.29024(15) 0.13679(10) 0.0134(3) Uani 1 1 d . . . . .
C7 C 0.9184(2) 0.7721(2) -0.03461(16) 0.0179(4) Uani 1 1 d . . . . .
H7A H 1.038014 0.818147 -0.036993 0.022 Uiso 1 1 calc R U . . .
H7B H 0.895608 0.837049 0.022421 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8870(2) 0.6184(2) 0.08772(15) 0.0187(4) Uani 1 1 d . . . . .
H8A H 0.838065 0.673694 0.133151 0.022 Uiso 1 1 calc R U . . .
H8B H 1.005998 0.670923 0.107920 0.022 Uiso 1 1 calc R U . . .
C9 C 0.8137(2) 0.4543(2) 0.09906(16) 0.0187(4) Uani 1 1 d . . . . .
H9A H 0.861588 0.398580 0.052957 0.022 Uiso 1 1 calc R U . . .
H9B H 0.836458 0.450147 0.171232 0.022 Uiso 1 1 calc R U . . .
C10 C 0.5562(2) 0.2378(2) 0.09862(15) 0.0143(4) Uani 1 1 d . . . . .
H10A H 0.580827 0.246482 0.173107 0.017 Uiso 1 1 calc R U . . .
H10B H 0.589112 0.164137 0.058324 0.017 Uiso 1 1 calc R U . . .
C11 C 0.3776(2) 0.1826(2) 0.07417(14) 0.0140(4) Uani 1 1 d . . . . .
H11A H 0.353511 0.176142 -0.000021 0.017 Uiso 1 1 calc R U . . .
H11B H 0.313588 0.078881 0.089310 0.017 Uiso 1 1 calc R U . . .
C12 C 0.1623(2) 0.2352(2) 0.13587(15) 0.0167(4) Uani 1 1 d . . . . .
H12A H 0.141490 0.303587 0.191514 0.020 Uiso 1 1 calc R U . . .
H12B H 0.111600 0.130906 0.151385 0.020 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
In1 O4 2.1844(13) . ?
In1 O3 2.2153(13) . ?
In1 Cl1 2.3849(5) . ?
In1 Cl3 2.4061(5) . ?
In1 Cl2 2.4233(5) . ?
In1 O1 2.4686(14) . ?
O1 O2 1.457(2) . ?
O1 H1 0.846(10) . ?
O2 H2 0.871(10) . ?
O3 H31 0.833(10) . ?
O3 H32 0.845(10) . ?
O4 H41 0.843(10) . ?
O4 H42 0.835(10) . ?
O5 C1 1.428(2) . ?
O5 C2 1.428(2) . ?
O6 C4 1.427(2) . ?
O6 C3 1.436(2) . ?
O7 C6 1.432(2) . ?
O7 C5 1.433(2) . ?
C1 C6 1.496(3) 2_676 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.495(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.490(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O8 C8 1.421(2) . ?
O8 C7 1.428(2) . ?
O9 C9 1.423(2) . ?
O9 C10 1.423(2) . ?
O10 C12 1.434(2) . ?
O10 C11 1.436(2) . ?
C7 C12 1.507(3) 2_665 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.498(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.499(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 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
O4 In1 O3 166.46(5) . . ?
O4 In1 Cl1 87.54(4) . . ?
O3 In1 Cl1 91.25(4) . . ?
O4 In1 Cl3 100.03(4) . . ?
O3 In1 Cl3 93.48(4) . . ?
Cl1 In1 Cl3 99.358(19) . . ?
O4 In1 Cl2 85.79(4) . . ?
O3 In1 Cl2 91.29(4) . . ?
Cl1 In1 Cl2 161.772(18) . . ?
Cl3 In1 Cl2 98.499(18) . . ?
O4 In1 O1 90.55(5) . . ?
O3 In1 O1 75.92(5) . . ?
Cl1 In1 O1 82.36(3) . . ?
Cl3 In1 O1 169.33(3) . . ?
Cl2 In1 O1 80.76(3) . . ?
O2 O1 In1 116.36(10) . . ?
O2 O1 H1 103.4(17) . . ?
In1 O1 H1 114.3(18) . . ?
O1 O2 H2 96(3) . . ?
In1 O3 H31 113.8(18) . . ?
In1 O3 H32 116.6(18) . . ?
H31 O3 H32 115(3) . . ?
In1 O4 H41 120.4(17) . . ?
In1 O4 H42 120.1(19) . . ?
H41 O4 H42 108(2) . . ?
C1 O5 C2 110.77(15) . . ?
C4 O6 C3 110.40(14) . . ?
C6 O7 C5 111.92(14) . . ?
O5 C1 C6 108.67(16) . 2_676 ?
O5 C1 H1A 110.0 . . ?
C6 C1 H1A 110.0 2_676 . ?
O5 C1 H1B 110.0 . . ?
C6 C1 H1B 110.0 2_676 . ?
H1A C1 H1B 108.3 . . ?
O5 C2 C3 110.44(15) . . ?
O5 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
O5 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O6 C3 C2 109.79(15) . . ?
O6 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
O6 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O6 C4 C5 109.28(15) . . ?
O6 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
O6 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
O7 C5 C4 108.31(15) . . ?
O7 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
O7 C5 H5B 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
O7 C6 C1 109.05(16) . 2_676 ?
O7 C6 H6A 109.9 . . ?
C1 C6 H6A 109.9 2_676 . ?
O7 C6 H6B 109.9 . . ?
C1 C6 H6B 109.9 2_676 . ?
H6A C6 H6B 108.3 . . ?
C8 O8 C7 112.12(15) . . ?
C9 O9 C10 113.02(14) . . ?
C12 O10 C11 113.31(14) . . ?
O8 C7 C12 108.63(16) . 2_665 ?
O8 C7 H7A 110.0 . . ?
C12 C7 H7A 110.0 2_665 . ?
O8 C7 H7B 110.0 . . ?
C12 C7 H7B 110.0 2_665 . ?
H7A C7 H7B 108.3 . . ?
O8 C8 C9 108.34(16) . . ?
O8 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
O8 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O9 C9 C8 108.21(16) . . ?
O9 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
O9 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O9 C10 C11 107.76(15) . . ?
O9 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
O9 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
O10 C11 C10 108.06(15) . . ?
O10 C11 H11A 110.1 . . ?
C10 C11 H11A 110.1 . . ?
O10 C11 H11B 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O10 C12 C7 113.79(16) . 2_665 ?
O10 C12 H12A 108.8 . . ?
C7 C12 H12A 108.8 2_665 . ?
O10 C12 H12B 108.8 . . ?
C7 C12 H12B 108.8 2_665 . ?
H12A C12 H12B 107.7 . . ?

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
C2 O5 C1 C6 176.71(15) . . . 2_676 ?
C1 O5 C2 C3 179.75(15) . . . . ?
C4 O6 C3 C2 -174.72(15) . . . . ?
O5 C2 C3 O6 -66.87(19) . . . . ?
C3 O6 C4 C5 -176.38(15) . . . . ?
C6 O7 C5 C4 -175.45(15) . . . . ?
O6 C4 C5 O7 67.47(19) . . . . ?
C5 O7 C6 C1 170.98(16) . . . 2_676 ?
C8 O8 C7 C12 -162.57(16) . . . 2_665 ?
C7 O8 C8 C9 178.60(16) . . . . ?
C10 O9 C9 C8 -168.85(15) . . . . ?
O8 C8 C9 O9 -61.4(2) . . . . ?
C9 O9 C10 C11 175.71(15) . . . . ?
C12 O10 C11 C10 -168.35(15) . . . . ?
O9 C10 C11 O10 -61.68(18) . . . . ?
C11 O10 C12 C7 -70.8(2) . . . 2_665 ?
H1 O1 O2 H2 108(4) . . . . ?

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
O1 H1 O7 0.846(10) 1.967(12) 2.7916(19) 165(3) . yes
O3 H31 O5 0.833(10) 2.003(10) 2.8342(19) 175(2) . yes
O3 H32 O6 0.845(10) 1.997(10) 2.8407(18) 176(3) 2_676 yes
O4 H42 O9 0.835(10) 2.035(13) 2.8359(19) 160(3) 2_665 yes
O4 H41 O10 0.843(10) 1.953(11) 2.7785(19) 166(2) . yes
O4 H42 O8 0.835(10) 2.43(2) 2.9613(19) 122(2) 2_665 yes
O2 H2 Cl2 0.871(10) 2.33(3) 3.1275(18) 153(5) . yes

_refine_diff_density_max         0.842
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.078


_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2431053'
loop_
_audit_author_name
_audit_author_address
'Alexander Medvedev'
;Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H26 Cl3 In O7.50)'
_chemical_formula_sum            'C24 H52 Cl6 In2 O15'
_chemical_formula_weight         1022.99

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'
In In -0.7276 1.3100 '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'

_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   22.8766(7)
_cell_length_b                   9.8123(3)
_cell_length_c                   8.5596(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1921.39(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.259
_cell_measurement_theta_max      30.454

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.678
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27890
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         30.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5872
_reflns_number_gt                5285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0071P)²+2.5086P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5872
_refine_ls_number_parameters     223
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.68129(2) 0.26615(2) 0.39158(4) 0.01593(6) Uani 1 1 d . . . . .
Cl1 Cl 0.65950(5) 0.03597(11) 0.31888(14) 0.0256(2) Uani 1 1 d . . . . .
Cl2 Cl 0.67533(5) 0.39031(13) 0.15130(13) 0.0266(2) Uani 1 1 d . . . . .
Cl3 Cl 0.78652(4) 0.25978(10) 0.40973(18) 0.0228(3) Uani 1 1 d . . . . .
O1 O 0.5919(7) 0.319(2) 0.451(2) 0.0179(9) Uani 0.5 1 d D . P A 1
H1 H 0.580(2) 0.395(4) 0.442(6) 0.027 Uiso 1 1 d D U . . .
O2 O 0.5488(2) 0.2535(6) 0.3478(7) 0.0179(9) Uani 0.5 1 d D . P A 1
H2 H 0.528(3) 0.223(8) 0.415(7) 0.027 Uiso 0.5 1 d D U P B 1
O3 O 0.5849(7) 0.312(2) 0.437(2) 0.0179(9) Uani 0.5 1 d D . P A 2
H3 H 0.569(4) 0.279(10) 0.514(9) 0.027 Uiso 0.5 1 d D U P C 2
O4 O 0.68553(12) 0.4676(3) 0.5355(3) 0.0158(6) Uani 1 1 d . . . . .
O5 O 0.67838(13) 0.2168(3) 0.6521(3) 0.0196(6) Uani 1 1 d . . . . .
O6 O 0.57354(13) 0.1074(3) 0.7950(4) 0.0227(7) Uani 1 1 d . . . . .
O7 O 0.48348(15) 0.1669(3) 0.5760(4) 0.0298(8) Uani 1 1 d . . . . .
O8 O 0.47442(13) 0.4518(3) 0.5388(4) 0.0207(7) Uani 1 1 d . . . . .
O9 O 0.57683(12) 0.5988(3) 0.4718(4) 0.0176(6) Uani 1 1 d . . . . .
C1 C 0.6823(2) 0.4525(4) 0.7033(5) 0.0203(9) Uani 1 1 d . . . . .
H11 H 0.641063 0.456450 0.738162 0.024 Uiso 1 1 calc R U . . .
H12 H 0.704134 0.526920 0.755179 0.024 Uiso 1 1 calc R U . . .
C2 C 0.7083(2) 0.3186(5) 0.7442(5) 0.0220(9) Uani 1 1 d . . . . .
H21 H 0.750605 0.318155 0.720246 0.026 Uiso 1 1 calc R U . . .
H22 H 0.703095 0.299865 0.857002 0.026 Uiso 1 1 calc R U . . .
C3 C 0.67703(19) 0.0831(4) 0.7219(5) 0.0212(9) Uani 1 1 d . . . . .
H31 H 0.715753 0.062135 0.767663 0.025 Uiso 1 1 calc R U . . .
H32 H 0.668612 0.014175 0.640541 0.025 Uiso 1 1 calc R U . . .
C4 C 0.63079(18) 0.0759(5) 0.8480(5) 0.0236(10) Uani 1 1 d . . . . .
H41 H 0.630648 -0.017148 0.892754 0.028 Uiso 1 1 calc R U . . .
H42 H 0.641388 0.139980 0.932722 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5495(2) 0.0085(4) 0.6919(6) 0.0232(10) Uani 1 1 d . . . . .
H51 H 0.552738 -0.083397 0.738830 0.028 Uiso 1 1 calc R U . . .
H52 H 0.571253 0.008681 0.591884 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4865(2) 0.0430(4) 0.6636(6) 0.0231(9) Uani 1 1 d . . . . .
H61 H 0.467380 -0.031561 0.604976 0.028 Uiso 1 1 calc R U . . .
H62 H 0.465983 0.054199 0.764607 0.028 Uiso 1 1 calc R U . . .
C7 C 0.43042(19) 0.2394(5) 0.5984(5) 0.0230(9) Uani 1 1 d . . . . .
H71 H 0.427065 0.268056 0.708910 0.028 Uiso 1 1 calc R U . . .
H72 H 0.396831 0.179532 0.573701 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4293(2) 0.3616(5) 0.4951(6) 0.0253(10) Uani 1 1 d . . . . .
H81 H 0.434586 0.333379 0.384953 0.030 Uiso 1 1 calc R U . . .
H82 H 0.390989 0.407932 0.504289 0.030 Uiso 1 1 calc R U . . .
C9 C 0.47344(18) 0.5742(4) 0.4486(6) 0.0217(9) Uani 1 1 d . . . . .
H91 H 0.435475 0.621379 0.461249 0.026 Uiso 1 1 calc R U . . .
H92 H 0.479111 0.553259 0.336450 0.026 Uiso 1 1 calc R U . . .
C10 C 0.52220(18) 0.6622(4) 0.5072(5) 0.0194(9) Uani 1 1 d . . . . .
H101 H 0.520247 0.752984 0.456994 0.023 Uiso 1 1 calc R U . . .
H102 H 0.518484 0.674785 0.621564 0.023 Uiso 1 1 calc R U . . .
C11 C 0.62558(18) 0.6759(4) 0.5293(5) 0.0184(9) Uani 1 1 d . . . . .
H111 H 0.623583 0.682503 0.644541 0.022 Uiso 1 1 calc R U . . .
H112 H 0.624545 0.769297 0.485623 0.022 Uiso 1 1 calc R U . . .
C12 C 0.68129(18) 0.6058(4) 0.4813(5) 0.0183(8) Uani 1 1 d . . . . .
H121 H 0.684018 0.606297 0.365907 0.022 Uiso 1 1 calc R U . . .
H122 H 0.714895 0.658188 0.522555 0.022 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
In1 O1 2.17(2) . ?
In1 O5 2.283(3) . ?
In1 O3 2.284(19) . ?
In1 O4 2.331(3) . ?
In1 Cl2 2.3943(12) . ?
In1 Cl1 2.3952(11) . ?
In1 Cl3 2.4132(10) . ?
O1 O2 1.470(13) . ?
O1 H1 0.80(5) . ?
O2 H2 0.80(5) . ?
O3 H1 0.82(4) . ?
O3 H3 0.83(5) . ?
O4 C12 1.437(5) . ?
O4 C1 1.445(5) . ?
O5 C3 1.441(5) . ?
O5 C2 1.445(5) . ?
O6 C4 1.420(5) . ?
O6 C5 1.422(5) . ?
O7 C7 1.420(5) . ?
O7 C6 1.430(5) . ?
O8 C8 1.411(5) . ?
O8 C9 1.428(5) . ?
O9 C10 1.429(5) . ?
O9 C11 1.435(5) . ?
C1 C2 1.484(6) . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?
C2 H21 0.9900 . ?
C2 H22 0.9900 . ?
C3 C4 1.513(6) . ?
C3 H31 0.9900 . ?
C3 H32 0.9900 . ?
C4 H41 0.9900 . ?
C4 H42 0.9900 . ?
C5 C6 1.500(6) . ?
C5 H51 0.9900 . ?
C5 H52 0.9900 . ?
C6 H61 0.9900 . ?
C6 H62 0.9900 . ?
C7 C8 1.490(6) . ?
C7 H71 0.9900 . ?
C7 H72 0.9900 . ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
C9 C10 1.497(6) . ?
C9 H91 0.9900 . ?
C9 H92 0.9900 . ?
C10 H101 0.9900 . ?
C10 H102 0.9900 . ?
C11 C12 1.505(6) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 H121 0.9900 . ?
C12 H122 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
O1 In1 O5 78.1(5) . . ?
O5 In1 O3 81.2(5) . . ?
O1 In1 O4 73.4(4) . . ?
O5 In1 O4 70.42(10) . . ?
O3 In1 O4 77.4(4) . . ?
O1 In1 Cl2 91.6(6) . . ?
O5 In1 Cl2 160.98(8) . . ?
O3 In1 Cl2 89.5(5) . . ?
O4 In1 Cl2 91.43(8) . . ?
O1 In1 Cl1 95.1(5) . . ?
O5 In1 Cl1 92.72(8) . . ?
O3 In1 Cl1 91.7(5) . . ?
O4 In1 Cl1 161.00(8) . . ?
Cl2 In1 Cl1 104.17(4) . . ?
O1 In1 Cl3 158.6(4) . . ?
O5 In1 Cl3 87.75(8) . . ?
O3 In1 Cl3 163.1(4) . . ?
O4 In1 Cl3 86.93(7) . . ?
Cl2 In1 Cl3 97.20(5) . . ?
Cl1 In1 Cl3 101.53(4) . . ?
O2 O1 In1 112.8(11) . . ?
O2 O1 H1 97(3) . . ?
In1 O1 H1 121(4) . . ?
O1 O2 H2 97(4) . . ?
In1 O3 H1 110(4) . . ?
In1 O3 H3 119(7) . . ?
H1 O3 H3 107(8) . . ?
C12 O4 C1 114.4(3) . . ?
C12 O4 In1 128.8(2) . . ?
C1 O4 In1 115.9(2) . . ?
C3 O5 C2 114.4(3) . . ?
C3 O5 In1 126.8(3) . . ?
C2 O5 In1 111.8(2) . . ?
C4 O6 C5 113.9(3) . . ?
C7 O7 C6 113.4(4) . . ?
C8 O8 C9 111.9(3) . . ?
C10 O9 C11 112.2(3) . . ?
O4 C1 C2 107.7(3) . . ?
O4 C1 H11 110.2 . . ?
C2 C1 H11 110.2 . . ?
O4 C1 H12 110.2 . . ?
C2 C1 H12 110.2 . . ?
H11 C1 H12 108.5 . . ?
O5 C2 C1 107.1(3) . . ?
O5 C2 H21 110.3 . . ?
C1 C2 H21 110.3 . . ?
O5 C2 H22 110.3 . . ?
C1 C2 H22 110.3 . . ?
H21 C2 H22 108.5 . . ?
O5 C3 C4 110.7(3) . . ?
O5 C3 H31 109.5 . . ?
C4 C3 H31 109.5 . . ?
O5 C3 H32 109.5 . . ?
C4 C3 H32 109.5 . . ?
H31 C3 H32 108.1 . . ?
O6 C4 C3 114.0(4) . . ?
O6 C4 H41 108.8 . . ?
C3 C4 H41 108.8 . . ?
O6 C4 H42 108.8 . . ?
C3 C4 H42 108.8 . . ?
H41 C4 H42 107.6 . . ?
O6 C5 C6 108.5(4) . . ?
O6 C5 H51 110.0 . . ?
C6 C5 H51 110.0 . . ?
O6 C5 H52 110.0 . . ?
C6 C5 H52 110.0 . . ?
H51 C5 H52 108.4 . . ?
O7 C6 C5 108.9(4) . . ?
O7 C6 H61 109.9 . . ?
C5 C6 H61 109.9 . . ?
O7 C6 H62 109.9 . . ?
C5 C6 H62 109.9 . . ?
H61 C6 H62 108.3 . . ?
O7 C7 C8 109.8(4) . . ?
O7 C7 H71 109.7 . . ?
C8 C7 H71 109.7 . . ?
O7 C7 H72 109.7 . . ?
C8 C7 H72 109.7 . . ?
H71 C7 H72 108.2 . . ?
O8 C8 C7 109.6(3) . . ?
O8 C8 H81 109.8 . . ?
C7 C8 H81 109.8 . . ?
O8 C8 H82 109.8 . . ?
C7 C8 H82 109.8 . . ?
H81 C8 H82 108.2 . . ?
O8 C9 C10 107.0(3) . . ?
O8 C9 H91 110.3 . . ?
C10 C9 H91 110.3 . . ?
O8 C9 H92 110.3 . . ?
C10 C9 H92 110.3 . . ?
H91 C9 H92 108.6 . . ?
O9 C10 C9 109.2(3) . . ?
O9 C10 H101 109.8 . . ?
C9 C10 H101 109.8 . . ?
O9 C10 H102 109.8 . . ?
C9 C10 H102 109.8 . . ?
H101 C10 H102 108.3 . . ?
O9 C11 C12 108.9(3) . . ?
O9 C11 H111 109.9 . . ?
C12 C11 H111 109.9 . . ?
O9 C11 H112 109.9 . . ?
C12 C11 H112 109.9 . . ?
H111 C11 H112 108.3 . . ?
O4 C12 C11 113.6(3) . . ?
O4 C12 H121 108.8 . . ?
C11 C12 H121 108.8 . . ?
O4 C12 H122 108.8 . . ?
C11 C12 H122 108.8 . . ?
H121 C12 H122 107.7 . . ?

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
C12 O4 C1 C2 -159.7(3) . . . . ?
In1 O4 C1 C2 30.0(4) . . . . ?
C3 O5 C2 C1 -152.7(4) . . . . ?
In1 O5 C2 C1 54.4(4) . . . . ?
O4 C1 C2 O5 -53.9(5) . . . . ?
C2 O5 C3 C4 78.4(4) . . . . ?
In1 O5 C3 C4 -133.5(3) . . . . ?
C5 O6 C4 C3 68.5(5) . . . . ?
O5 C3 C4 O6 57.9(5) . . . . ?
C4 O6 C5 C6 171.8(3) . . . . ?
C7 O7 C6 C5 -154.5(4) . . . . ?
O6 C5 C6 O7 67.8(5) . . . . ?
C6 O7 C7 C8 -176.2(4) . . . . ?
C9 O8 C8 C7 -177.0(4) . . . . ?
O7 C7 C8 O8 -64.0(5) . . . . ?
C8 O8 C9 C10 178.9(3) . . . . ?
C11 O9 C10 C9 -178.2(3) . . . . ?
O8 C9 C10 O9 66.4(4) . . . . ?
C10 O9 C11 C12 -177.6(3) . . . . ?
C1 O4 C12 C11 -58.7(5) . . . . ?
In1 O4 C12 C11 110.1(3) . . . . ?
O9 C11 C12 O4 -57.6(5) . . . . ?
H1 O1 O2 H2 -102(8) . . . . ?

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
O1^a H1 O9 0.80(5) 2.02(4) 2.78(2) 158(5) . yes
O2^a H2^a O7 0.80(5) 1.80(5) 2.602(7) 176(7) . yes
O3^b H3^b O7 0.83(5) 2.30(8) 2.97(2) 139(10) . yes
O3^b H1 O9 0.82(4) 2.02(4) 2.83(2) 173(5) . yes

_refine_diff_density_max         0.844
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.104


_chemical_properties_physical    Moisture-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_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2431051'
loop_
_audit_author_name
_audit_author_address
'Alexander Medvedev'
;Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Cl3 In O6'
_chemical_formula_weight         485.48

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'
In In -0.7276 1.3100 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.8566(14)
_cell_length_b                   18.1426(11)
_cell_length_c                   14.1932(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.734(2)
_cell_angle_gamma                90
_cell_volume                     5576.9(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7815
_cell_measurement_theta_min      2.762
_cell_measurement_theta_max      30.543

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.724
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48622
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.464
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9802
_reflns_number_gt                4347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+40.5079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9802
_refine_ls_number_parameters     452
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2255
_refine_ls_wR_factor_gt          0.1889
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 1.01889(4) 0.72068(5) 0.95217(6) 0.0252(3) Uani 1 1 d . . . . .
Cl11 Cl 1.01533(17) 0.61413(17) 1.0509(2) 0.0368(9) Uani 1 1 d . . . . .
Cl12 Cl 1.1030(2) 0.7921(2) 1.0303(2) 0.0589(12) Uani 1 1 d . . . . .
Cl13 Cl 0.9328(2) 0.7897(2) 0.9920(3) 0.0674(14) Uani 1 1 d . . . . .
O11 O 1.0221(4) 0.7791(4) 0.8126(5) 0.028(2) Uani 1 1 d . . . . .
O12 O 0.9495(4) 0.6653(5) 0.8353(6) 0.046(3) Uani 1 1 d . . . . .
O13 O 0.8979(5) 0.5353(5) 0.7157(7) 0.0593(13) Uani 1 1 d . . . A 1
O14 O 1.0240(5) 0.4697(5) 0.6957(7) 0.0593(13) Uani 1 1 d . . . . .
O15 O 1.1428(5) 0.5235(5) 0.7892(7) 0.0593(13) Uani 1 1 d . . . . .
O16 O 1.0885(4) 0.6620(5) 0.8732(6) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.9648(6) 0.7729(7) 0.7496(8) 0.037(4) Uani 1 1 d . . . . .
H1A H 0.970482 0.793357 0.686681 0.044 Uiso 1 1 calc R U . . .
H1B H 0.932827 0.802665 0.775159 0.044 Uiso 1 1 calc R U . . .
C2 C 0.9433(7) 0.6962(8) 0.7377(9) 0.049(4) Uani 1 1 d . . . . .
H2A H 0.969079 0.668192 0.697841 0.059 Uiso 1 1 calc R U . . .
H2B H 0.899819 0.694405 0.707452 0.059 Uiso 1 1 calc R U . . .
C3 C 0.9054(7) 0.6101(8) 0.8524(12) 0.0642(17) Uani 1 1 d D . . . .
H3A H 0.905841 0.605162 0.921933 0.077 Uiso 1 1 calc R U . . .
H3B H 0.863750 0.627594 0.825493 0.077 Uiso 1 1 calc R U . . .
C4 C 0.9145(7) 0.5393(8) 0.8144(11) 0.0642(17) Uani 1 1 d D . . . .
H4A H 0.958593 0.525631 0.830020 0.077 Uiso 1 1 calc R U . A 1
H4B H 0.889918 0.502826 0.845193 0.077 Uiso 1 1 calc R U . A 1
C5 C 0.9161(7) 0.4677(9) 0.6645(12) 0.0642(17) Uani 1 1 d D . . . .
H5A H 0.919687 0.425721 0.709431 0.077 Uiso 1 1 calc R U . A 1
H5B H 0.882675 0.455995 0.612442 0.077 Uiso 1 1 calc R U . A 1
C6 C 0.9710(7) 0.4741(9) 0.6264(12) 0.0642(17) Uani 1 1 d D . . . .
H6A H 0.971433 0.521930 0.592900 0.077 Uiso 1 1 calc R U . . .
H6B H 0.973053 0.434511 0.578945 0.077 Uiso 1 1 calc R U . . .
C7 C 1.0809(7) 0.4650(9) 0.6626(11) 0.0642(17) Uani 1 1 d D . . . .
H7A H 1.088271 0.510657 0.627541 0.077 Uiso 1 1 calc R U . . .
H7B H 1.080591 0.423032 0.618036 0.077 Uiso 1 1 calc R U . . .
C8 C 1.1295(7) 0.4553(9) 0.7396(11) 0.0642(17) Uani 1 1 d D . . . .
H8A H 1.167008 0.437353 0.714774 0.077 Uiso 1 1 calc R U . . .
H8B H 1.117159 0.417776 0.784086 0.077 Uiso 1 1 calc R U . . .
C9 C 1.1129(7) 0.5324(8) 0.8722(12) 0.0642(17) Uani 1 1 d D . . . .
H9A H 1.067527 0.529240 0.854944 0.077 Uiso 1 1 calc R U . . .
H9B H 1.126064 0.492892 0.918688 0.077 Uiso 1 1 calc R U . . .
C10 C 1.1295(7) 0.6030(8) 0.9130(12) 0.0642(17) Uani 1 1 d D . . . .
H10A H 1.172251 0.614767 0.902251 0.077 Uiso 1 1 calc R U . . .
H10B H 1.128747 0.600527 0.982470 0.077 Uiso 1 1 calc R U . . .
C11 C 1.0966(6) 0.6870(8) 0.7795(9) 0.042(4) Uani 1 1 d . . . . .
H11A H 1.070238 0.658093 0.730710 0.050 Uiso 1 1 calc R U . . .
H11B H 1.140202 0.681035 0.768962 0.050 Uiso 1 1 calc R U . . .
C12 C 1.0793(6) 0.7642(7) 0.7732(9) 0.031(3) Uani 1 1 d . . . . .
H12A H 1.074095 0.779579 0.705640 0.038 Uiso 1 1 calc R U . . .
H12B H 1.112967 0.794068 0.807758 0.038 Uiso 1 1 calc R U . . .
In2 In 0.68493(4) 0.72527(4) 0.61912(6) 0.0217(2) Uani 1 1 d . . . . .
Cl21 Cl 0.67333(17) 0.61940(17) 0.7148(2) 0.0364(8) Uani 1 1 d . . . . .
Cl22 Cl 0.77890(17) 0.7801(2) 0.6924(2) 0.0465(10) Uani 1 1 d . . . . .
Cl23 Cl 0.61366(19) 0.8114(2) 0.6715(3) 0.0618(13) Uani 1 1 d . . . . .
O1 O 0.6870(3) 0.7815(4) 0.4779(5) 0.0245(19) Uani 1 1 d . . . . .
O22 O 0.6042(4) 0.6827(6) 0.5126(6) 0.055(3) Uani 1 1 d . . . . .
O23 O 0.5493(5) 0.5475(5) 0.4054(7) 0.0593(13) Uani 1 1 d . . . . .
O24 O 0.6658(5) 0.4721(5) 0.3720(8) 0.0593(13) Uani 1 1 d . . . . .
O25 O 0.7940(5) 0.5189(5) 0.4491(7) 0.0593(13) Uani 1 1 d . . . . .
O26 O 0.7451(4) 0.6563(5) 0.5313(6) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.6274(6) 0.7809(8) 0.4190(9) 0.0435(19) Uani 1 1 d . . . . .
H13A H 0.632638 0.797057 0.353910 0.052 Uiso 1 1 calc R U . . .
H13B H 0.599631 0.816419 0.444898 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5985(7) 0.7068(8) 0.4143(9) 0.0435(19) Uani 1 1 d . . . . .
H14A H 0.554648 0.709500 0.386058 0.052 Uiso 1 1 calc R U . . .
H14B H 0.620515 0.672685 0.375889 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5595(7) 0.6295(8) 0.5351(11) 0.053(4) Uani 1 1 d . . . . .
H15A H 0.517994 0.644025 0.503703 0.063 Uiso 1 1 calc R U . . .
H15B H 0.558485 0.629297 0.604586 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5739(6) 0.5546(9) 0.5038(9) 0.049(4) Uani 1 1 d . . . . .
H16A H 0.619161 0.546868 0.512356 0.059 Uiso 1 1 calc R U . . .
H16B H 0.555175 0.517267 0.542030 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5585(7) 0.4762(8) 0.3639(11) 0.054(4) Uani 1 1 d . . . . .
H17A H 0.566922 0.439508 0.415625 0.065 Uiso 1 1 calc R U . . .
H17B H 0.519902 0.461471 0.323738 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6077(7) 0.4746(8) 0.3079(9) 0.046(4) Uani 1 1 d . . . . .
H18A H 0.606303 0.519025 0.267216 0.055 Uiso 1 1 calc R U . . .
H18B H 0.603899 0.430551 0.266240 0.055 Uiso 1 1 calc R U . . .
C19 C 0.7168(8) 0.4634(8) 0.3255(10) 0.057(5) Uani 1 1 d . . . . .
H19A H 0.722369 0.507851 0.287214 0.068 Uiso 1 1 calc R U . . .
H19B H 0.710437 0.420648 0.281866 0.068 Uiso 1 1 calc R U . . .
C20 C 0.7740(7) 0.4510(8) 0.3972(12) 0.059(5) Uani 1 1 d . . . . .
H20A H 0.765138 0.412658 0.443097 0.071 Uiso 1 1 calc R U . . .
H20B H 0.807859 0.432781 0.363573 0.071 Uiso 1 1 calc R U . . .
C21 C 0.7717(6) 0.5268(7) 0.5380(9) 0.037(3) Uani 1 1 d . . . . .
H21A H 0.790858 0.489478 0.583555 0.045 Uiso 1 1 calc R U . . .
H21B H 0.726328 0.519863 0.530044 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7879(5) 0.6020(6) 0.5737(8) 0.025(3) Uani 1 1 d . . . . .
H22A H 0.788452 0.602865 0.643543 0.029 Uiso 1 1 calc R U . . .
H22B H 0.829823 0.614480 0.559851 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7542(7) 0.6816(8) 0.4376(9) 0.0435(19) Uani 1 1 d . . . . .
H23A H 0.726162 0.654979 0.388417 0.052 Uiso 1 1 calc R U . . .
H23B H 0.797288 0.672462 0.426463 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7407(6) 0.7612(8) 0.4333(9) 0.0435(19) Uani 1 1 d . . . . .
H24A H 0.777087 0.788268 0.464832 0.052 Uiso 1 1 calc R U . . .
H24B H 0.733806 0.776719 0.365802 0.052 Uiso 1 1 calc R U . . .
In3 In 0.35345(4) 0.71978(4) 0.28902(5) 0.0221(3) Uani 1 1 d . . . . .
Cl31 Cl 0.35567(17) 0.61356(17) 0.3885(2) 0.0391(9) Uani 1 1 d . . . . .
Cl32 Cl 0.43774(16) 0.7941(2) 0.3603(2) 0.0438(9) Uani 1 1 d . . . . .
Cl33 Cl 0.27012(16) 0.7897(2) 0.3370(2) 0.0428(9) Uani 1 1 d . . . . .
O21 O 0.4408(8) 0.5640(8) 0.0518(11) 0.0575(18) Uani 0.626(8) 1 d D . P B 1
O31 O 0.3471(4) 0.7777(4) 0.1464(5) 0.031(2) Uani 1 1 d D . . . .
O32 O 0.2791(4) 0.6613(5) 0.1833(6) 0.044(2) Uani 1 1 d . . . . .
O33 O 0.2187(5) 0.5303(5) 0.0896(7) 0.0575(18) Uani 1 1 d . . . . .
O34 O 0.3260(5) 0.4788(5) 0.0165(7) 0.0575(18) Uani 1 1 d D . . . .
O36 O 0.4682(13) 0.5177(14) 0.1193(18) 0.0575(18) Uani 0.374(8) 1 d D . P B 2
O37 O 0.4202(4) 0.6667(5) 0.1995(6) 0.042(2) Uani 1 1 d D . . . .
C25 C 0.2889(7) 0.7656(8) 0.0889(10) 0.050(2) Uani 1 1 d . . . . .
H25A H 0.291877 0.782104 0.023209 0.060 Uiso 1 1 calc R U . . .
H25B H 0.257100 0.796196 0.113739 0.060 Uiso 1 1 calc R U . . .
C26 C 0.2688(7) 0.6877(8) 0.0865(10) 0.050(2) Uani 1 1 d . . . . .
H26A H 0.224564 0.683800 0.060652 0.060 Uiso 1 1 calc R U . . .
H26B H 0.293087 0.658275 0.045917 0.060 Uiso 1 1 calc R U . . .
C27 C 0.2307(6) 0.6171(8) 0.2144(10) 0.0455(15) Uani 1 1 d . . . . .
H27A H 0.189974 0.634690 0.183635 0.055 Uiso 1 1 calc R U . . .
H27B H 0.231801 0.621643 0.284100 0.055 Uiso 1 1 calc R U . . .
C28 C 0.2396(6) 0.5387(8) 0.1886(10) 0.0455(15) Uani 1 1 d . . . . .
H28A H 0.283749 0.525201 0.202501 0.055 Uiso 1 1 calc R U . . .
H28B H 0.215675 0.506105 0.226070 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2298(6) 0.4580(8) 0.0539(9) 0.0455(15) Uani 1 1 d D . . C 1
H29A H 0.189945 0.433032 0.033258 0.055 Uiso 1 1 calc R U . C 1
H29B H 0.253272 0.428072 0.104697 0.055 Uiso 1 1 calc R U . C 1
C30 C 0.2644(5) 0.4646(8) -0.0256(9) 0.0455(15) Uani 1 1 d D . . C 1
H30A H 0.262134 0.418328 -0.062967 0.055 Uiso 1 1 calc R U . C 1
H30B H 0.248362 0.505558 -0.067895 0.055 Uiso 1 1 calc R U . C 1
C31 C 0.3576(8) 0.5075(12) -0.0576(13) 0.0455(15) Uani 0.626(8) 1 d D . P B 1
H31A H 0.342911 0.557938 -0.075001 0.055 Uiso 0.626(8) 1 calc R U P B 1
H31B H 0.350030 0.475825 -0.114747 0.055 Uiso 0.626(8) 1 calc R U P B 1
C32 C 0.4251(8) 0.5085(11) -0.0195(15) 0.0455(15) Uani 0.626(8) 1 d D . P B 1
H32A H 0.437041 0.459564 0.008026 0.055 Uiso 0.626(8) 1 calc R U P B 1
H32B H 0.449196 0.517142 -0.072765 0.055 Uiso 0.626(8) 1 calc R U P B 1
C33 C 0.3869(9) 0.458(2) 0.007(2) 0.0455(15) Uani 0.374(8) 1 d D . P B 2
H33A H 0.396694 0.490449 -0.045033 0.055 Uiso 0.374(8) 1 calc R U P B 2
H33B H 0.381653 0.408551 -0.020690 0.055 Uiso 0.374(8) 1 calc R U P B 2
C34 C 0.4470(13) 0.4527(16) 0.068(2) 0.0455(15) Uani 0.374(8) 1 d D . P B 2
H34A H 0.444129 0.412656 0.115009 0.055 Uiso 0.374(8) 1 calc R U P B 2
H34B H 0.478468 0.437906 0.028059 0.055 Uiso 0.374(8) 1 calc R U P B 2
C35 C 0.4317(10) 0.5449(11) 0.1466(12) 0.0455(15) Uani 0.626(8) 1 d D . P B 1
H35A H 0.451573 0.496652 0.162620 0.055 Uiso 0.626(8) 1 calc R U P B 1
H35B H 0.386835 0.538789 0.148619 0.055 Uiso 0.626(8) 1 calc R U P B 1
C36 C 0.4566(6) 0.6001(7) 0.2220(10) 0.0455(15) Uani 1 1 d D . . . .
H36A H 0.451475 0.581751 0.286160 0.055 Uiso 0.626(8) 1 calc R U P B 1
H36B H 0.500945 0.609671 0.219617 0.055 Uiso 0.626(8) 1 calc R U P B 1
H36C H 0.470206 0.603331 0.291257 0.055 Uiso 0.374(8) 1 calc R U P B 2
H36D H 0.494255 0.607654 0.191475 0.055 Uiso 0.374(8) 1 calc R U P B 2
C37 C 0.4411(17) 0.5218(12) 0.205(2) 0.0455(15) Uani 0.374(8) 1 d D . P B 2
H37A H 0.461675 0.489193 0.255808 0.055 Uiso 0.374(8) 1 calc R U P B 2
H37B H 0.396095 0.512598 0.195355 0.055 Uiso 0.374(8) 1 calc R U P B 2
C38 C 0.421(2) 0.6961(17) 0.1033(16) 0.050(2) Uani 0.374(8) 1 d D . P B 2
H38A H 0.388395 0.674285 0.056920 0.060 Uiso 0.374(8) 1 calc R U P B 2
H38B H 0.461917 0.688220 0.081072 0.060 Uiso 0.374(8) 1 calc R U P B 2
C39 C 0.4098(11) 0.7753(18) 0.121(3) 0.050(2) Uani 0.374(8) 1 d D . P B 2
H39A H 0.440057 0.794560 0.173007 0.060 Uiso 0.374(8) 1 calc R U P B 2
H39B H 0.412574 0.804816 0.062695 0.060 Uiso 0.374(8) 1 calc R U P B 2
C40 C 0.4426(9) 0.7180(12) 0.1319(15) 0.050(2) Uani 0.626(8) 1 d D . P B 1
H40A H 0.471701 0.753740 0.166364 0.060 Uiso 0.626(8) 1 calc R U P B 1
H40B H 0.464733 0.690506 0.086551 0.060 Uiso 0.626(8) 1 calc R U P B 1
C41 C 0.3897(9) 0.7571(14) 0.0803(13) 0.050(2) Uani 0.626(8) 1 d D . P B 1
H41A H 0.404134 0.801833 0.049940 0.060 Uiso 0.626(8) 1 calc R U P B 1
H41B H 0.368463 0.724978 0.029805 0.060 Uiso 0.626(8) 1 calc R U P B 1


_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 O11 2.256(7) . ?
In1 O16 2.271(8) . ?
In1 O12 2.321(9) . ?
In1 Cl13 2.390(4) . ?
In1 Cl11 2.395(3) . ?
In1 Cl12 2.396(4) . ?
O11 C1 1.441(14) . ?
O11 C12 1.462(13) . ?
O12 C3 1.433(17) . ?
O12 C2 1.484(14) . ?
O13 C4 1.401(17) . ?
O13 C5 1.507(17) . ?
O14 C7 1.390(17) . ?
O14 C6 1.415(17) . ?
O15 C9 1.432(18) . ?
O15 C8 1.435(17) . ?
O16 C11 1.440(14) . ?
O16 C10 1.461(16) . ?
C1 C2 1.472(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.418(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.386(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.429(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.432(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.450(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
In2 O1 2.255(7) . ?
In2 O22 2.298(8) . ?
In2 O26 2.299(8) . ?
In2 Cl21 2.386(3) . ?
In2 Cl22 2.391(3) . ?
In2 Cl23 2.394(4) . ?
O1 C13 1.450(14) . ?
O1 C24 1.454(14) . ?
O22 C15 1.440(16) . ?
O22 C14 1.451(14) . ?
O23 C16 1.433(15) . ?
O23 C17 1.446(16) . ?
O24 C19 1.378(17) . ?
O24 C18 1.462(15) . ?
O25 C21 1.420(14) . ?
O25 C20 1.471(15) . ?
O26 C22 1.434(12) . ?
O26 C23 1.446(14) . ?
C13 C14 1.483(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.477(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.420(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.52(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.481(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.474(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
In3 O31 2.269(8) . ?
In3 O37 2.274(8) . ?
In3 O32 2.315(9) . ?
In3 Cl31 2.385(3) . ?
In3 Cl33 2.393(3) . ?
In3 Cl32 2.395(3) . ?
O21 C35 1.430(15) . ?
O21 C32 1.437(14) . ?
O31 C25 1.433(15) . ?
O31 C41 1.457(15) . ?
O31 C39 1.466(18) . ?
O32 C27 1.443(15) . ?
O32 C26 1.444(14) . ?
O33 C28 1.427(16) . ?
O33 C29 1.437(15) . ?
O34 C33 1.404(16) . ?
O34 C30 1.422(12) . ?
O34 C31 1.430(14) . ?
O36 C37 1.427(17) . ?
O36 C34 1.428(16) . ?
O37 C36 1.458(15) . ?
O37 C40 1.467(15) . ?
O37 C38 1.470(17) . ?
C25 C26 1.48(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.488(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.445(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.502(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.475(17) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.512(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.471(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.486(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.466(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 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
O11 In1 O16 71.7(3) . . ?
O11 In1 O12 70.7(3) . . ?
O16 In1 O12 82.0(3) . . ?
O11 In1 Cl13 94.6(2) . . ?
O16 In1 Cl13 164.3(2) . . ?
O12 In1 Cl13 86.3(3) . . ?
O11 In1 Cl11 154.2(2) . . ?
O16 In1 Cl11 89.3(2) . . ?
O12 In1 Cl11 90.0(2) . . ?
Cl13 In1 Cl11 101.31(13) . . ?
O11 In1 Cl12 92.3(2) . . ?
O16 In1 Cl12 87.7(3) . . ?
O12 In1 Cl12 162.2(2) . . ?
Cl13 In1 Cl12 100.71(17) . . ?
Cl11 In1 Cl12 104.42(13) . . ?
C1 O11 C12 117.6(9) . . ?
C1 O11 In1 112.5(7) . . ?
C12 O11 In1 112.2(7) . . ?
C3 O12 C2 116.3(11) . . ?
C3 O12 In1 124.9(9) . . ?
C2 O12 In1 118.2(8) . . ?
C4 O13 C5 118.3(11) . . ?
C7 O14 C6 117.0(12) . . ?
C9 O15 C8 114.6(12) . . ?
C11 O16 C10 116.2(10) . . ?
C11 O16 In1 118.9(7) . . ?
C10 O16 In1 124.8(8) . . ?
O11 C1 C2 112.4(10) . . ?
O11 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O11 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 O12 105.2(10) . . ?
C1 C2 H2A 110.7 . . ?
O12 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
O12 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 O12 115.9(14) . . ?
C4 C3 H3A 108.3 . . ?
O12 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
O12 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
O13 C4 C3 113.3(14) . . ?
O13 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
O13 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 O13 114.8(13) . . ?
C6 C5 H5A 108.6 . . ?
O13 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
O13 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 O14 113.2(14) . . ?
C5 C6 H6A 108.9 . . ?
O14 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
O14 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
O14 C7 C8 110.9(14) . . ?
O14 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
O14 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 O15 110.4(13) . . ?
C7 C8 H8A 109.6 . . ?
O15 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
O15 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 O15 108.3(14) . . ?
C10 C9 H9A 110.0 . . ?
O15 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
O15 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 O16 113.0(13) . . ?
C9 C10 H10A 109.0 . . ?
O16 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
O16 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O16 C11 C12 107.3(10) . . ?
O16 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
O16 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
C11 C12 O11 112.6(10) . . ?
C11 C12 H12A 109.1 . . ?
O11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
O11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O1 In2 O22 70.9(3) . . ?
O1 In2 O26 71.5(3) . . ?
O22 In2 O26 84.5(4) . . ?
O1 In2 Cl21 152.5(2) . . ?
O22 In2 Cl21 88.5(3) . . ?
O26 In2 Cl21 89.0(2) . . ?
O1 In2 Cl22 94.5(2) . . ?
O22 In2 Cl22 164.8(2) . . ?
O26 In2 Cl22 86.7(2) . . ?
Cl21 In2 Cl22 103.80(12) . . ?
O1 In2 Cl23 94.1(2) . . ?
O22 In2 Cl23 87.1(3) . . ?
O26 In2 Cl23 165.2(2) . . ?
Cl21 In2 Cl23 103.02(13) . . ?
Cl22 In2 Cl23 98.62(15) . . ?
C13 O1 C24 117.4(9) . . ?
C13 O1 In2 112.7(7) . . ?
C24 O1 In2 112.7(6) . . ?
C15 O22 C14 116.3(10) . . ?
C15 O22 In2 124.3(8) . . ?
C14 O22 In2 119.3(8) . . ?
C16 O23 C17 115.0(11) . . ?
C19 O24 C18 113.3(11) . . ?
C21 O25 C20 114.5(11) . . ?
C22 O26 C23 116.1(9) . . ?
C22 O26 In2 122.4(6) . . ?
C23 O26 In2 119.1(7) . . ?
O1 C13 C14 112.1(10) . . ?
O1 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
O1 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O22 C14 C13 104.4(11) . . ?
O22 C14 H14A 110.9 . . ?
C13 C14 H14A 110.9 . . ?
O22 C14 H14B 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
O22 C15 C16 111.8(13) . . ?
O22 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
O22 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
O23 C16 C15 107.9(12) . . ?
O23 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
O23 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C18 C17 O23 113.9(13) . . ?
C18 C17 H17A 108.8 . . ?
O23 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
O23 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 O24 108.2(11) . . ?
C17 C18 H18A 110.1 . . ?
O24 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
O24 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O24 C19 C20 110.0(12) . . ?
O24 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
O24 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O25 C20 C19 112.0(12) . . ?
O25 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
O25 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
O25 C21 C22 107.6(11) . . ?
O25 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
O25 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
O26 C22 C21 112.2(10) . . ?
O26 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
O26 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O26 C23 C24 107.3(11) . . ?
O26 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
O26 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
O1 C24 C23 113.5(11) . . ?
O1 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
O1 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O31 In3 O37 70.4(3) . . ?
O31 In3 O32 71.4(3) . . ?
O37 In3 O32 83.8(3) . . ?
O31 In3 Cl31 153.7(2) . . ?
O37 In3 Cl31 91.4(2) . . ?
O32 In3 Cl31 88.3(2) . . ?
O31 In3 Cl33 92.9(2) . . ?
O37 In3 Cl33 162.6(2) . . ?
O32 In3 Cl33 86.1(3) . . ?
Cl31 In3 Cl33 102.45(12) . . ?
O31 In3 Cl32 93.9(2) . . ?
O37 In3 Cl32 87.7(3) . . ?
O32 In3 Cl32 164.8(2) . . ?
Cl31 In3 Cl32 104.57(12) . . ?
Cl33 In3 Cl32 98.79(13) . . ?
C35 O21 C32 116.3(16) . . ?
C25 O31 C41 101.0(12) . . ?
C25 O31 C39 129.9(18) . . ?
C25 O31 In3 112.3(7) . . ?
C41 O31 In3 119.2(9) . . ?
C39 O31 In3 105.2(16) . . ?
C27 O32 C26 116.6(11) . . ?
C27 O32 In3 122.4(8) . . ?
C26 O32 In3 118.1(8) . . ?
C28 O33 C29 113.5(11) . . ?
C30 O34 C31 106.3(11) . . ?
C37 O36 C34 109(3) . . ?
C36 O37 C40 116.7(12) . . ?
C36 O37 C38 115.3(16) . . ?
C36 O37 In3 126.9(8) . . ?
C40 O37 In3 113.1(11) . . ?
C38 O37 In3 117.3(16) . . ?
O31 C25 C26 113.4(11) . . ?
O31 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
O31 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
O32 C26 C25 106.7(12) . . ?
O32 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
O32 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O32 C27 C28 109.3(11) . . ?
O32 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
O32 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
O33 C28 C27 108.1(12) . . ?
O33 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
O33 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
O33 C29 C30 109.3(12) . . ?
O33 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
O33 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O34 C30 C29 104.7(11) . . ?
O34 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
O34 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
O34 C31 C32 106.7(15) . . ?
O34 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
O34 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
O21 C32 C31 113.0(17) . . ?
O21 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
O21 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
O34 C33 C34 138(3) . . ?
O34 C33 H33A 102.6 . . ?
C34 C33 H33A 102.6 . . ?
O34 C33 H33B 102.6 . . ?
C34 C33 H33B 102.6 . . ?
H33A C33 H33B 104.9 . . ?
O36 C34 C33 116(3) . . ?
O36 C34 H34A 108.2 . . ?
C33 C34 H34A 108.2 . . ?
O36 C34 H34B 108.2 . . ?
C33 C34 H34B 108.2 . . ?
H34A C34 H34B 107.4 . . ?
O21 C35 C36 115.0(16) . . ?
O21 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
O21 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
O37 C36 C37 131.2(19) . . ?
O37 C36 C35 105.1(13) . . ?
O37 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
O37 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O37 C36 H36C 104.5 . . ?
C37 C36 H36C 104.5 . . ?
O37 C36 H36D 104.5 . . ?
C37 C36 H36D 104.5 . . ?
H36C C36 H36D 105.6 . . ?
O36 C37 C36 94.4(18) . . ?
O36 C37 H37A 112.9 . . ?
C36 C37 H37A 112.9 . . ?
O36 C37 H37B 112.9 . . ?
C36 C37 H37B 112.9 . . ?
H37A C37 H37B 110.3 . . ?
O37 C38 C39 100(2) . . ?
O37 C38 H38A 111.8 . . ?
C39 C38 H38A 111.8 . . ?
O37 C38 H38B 111.8 . . ?
C39 C38 H38B 111.8 . . ?
H38A C38 H38B 109.5 . . ?
O31 C39 C38 105(3) . . ?
O31 C39 H39A 110.8 . . ?
C38 C39 H39A 110.8 . . ?
O31 C39 H39B 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C41 C40 O37 108.9(15) . . ?
C41 C40 H40A 109.9 . . ?
O37 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
O37 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O31 C41 C40 109.4(15) . . ?
O31 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
O31 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?

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
C12 O11 C1 C2 81.6(13) . . . . ?
In1 O11 C1 C2 -51.1(12) . . . . ?
O11 C1 C2 O12 46.7(15) . . . . ?
C3 O12 C2 C1 148.4(12) . . . . ?
In1 O12 C2 C1 -22.9(14) . . . . ?
C2 O12 C3 C4 75.1(17) . . . . ?
In1 O12 C3 C4 -114.1(14) . . . . ?
C5 O13 C4 C3 169.0(13) . . . . ?
O12 C3 C4 O13 -74.8(18) . . . . ?
C4 O13 C5 C6 -94.7(18) . . . . ?
O13 C5 C6 O14 75.4(17) . . . . ?
C7 O14 C6 C5 171.1(13) . . . . ?
C6 O14 C7 C8 -175.6(13) . . . . ?
O14 C7 C8 O15 -76.1(18) . . . . ?
C9 O15 C8 C7 96.4(16) . . . . ?
C8 O15 C9 C10 -179.0(12) . . . . ?
O15 C9 C10 O16 87.9(16) . . . . ?
C11 O16 C10 C9 -75.4(17) . . . . ?
In1 O16 C10 C9 108.9(14) . . . . ?
C10 O16 C11 C12 -150.1(11) . . . . ?
In1 O16 C11 C12 25.8(13) . . . . ?
O16 C11 C12 O11 -44.5(14) . . . . ?
C1 O11 C12 C11 -88.8(13) . . . . ?
In1 O11 C12 C11 44.0(12) . . . . ?
C24 O1 C13 C14 85.8(13) . . . . ?
In2 O1 C13 C14 -47.7(12) . . . . ?
C15 O22 C14 C13 154.7(12) . . . . ?
In2 O22 C14 C13 -28.7(14) . . . . ?
O1 C13 C14 O22 48.1(14) . . . . ?
C14 O22 C15 C16 77.4(16) . . . . ?
In2 O22 C15 C16 -99.1(13) . . . . ?
C17 O23 C16 C15 -178.8(12) . . . . ?
O22 C15 C16 O23 -83.9(14) . . . . ?
C16 O23 C17 C18 -101.4(15) . . . . ?
O23 C17 C18 O24 77.0(15) . . . . ?
C19 O24 C18 C17 174.2(12) . . . . ?
C18 O24 C19 C20 -172.4(11) . . . . ?
C21 O25 C20 C19 95.0(15) . . . . ?
O24 C19 C20 O25 -72.7(16) . . . . ?
C20 O25 C21 C22 -171.6(11) . . . . ?
C23 O26 C22 C21 -80.7(13) . . . . ?
In2 O26 C22 C21 117.1(9) . . . . ?
O25 C21 C22 O26 81.3(12) . . . . ?
C22 O26 C23 C24 -142.1(11) . . . . ?
In2 O26 C23 C24 20.7(14) . . . . ?
C13 O1 C24 C23 -89.4(13) . . . . ?
In2 O1 C24 C23 44.1(12) . . . . ?
O26 C23 C24 O1 -41.2(15) . . . . ?
C41 O31 C25 C26 82.2(16) . . . . ?
C39 O31 C25 C26 90(2) . . . . ?
In3 O31 C25 C26 -45.9(14) . . . . ?
C27 O32 C26 C25 136.6(12) . . . . ?
In3 O32 C26 C25 -24.7(15) . . . . ?
O31 C25 C26 O32 45.4(16) . . . . ?
C26 O32 C27 C28 86.1(14) . . . . ?
In3 O32 C27 C28 -113.4(11) . . . . ?
C29 O33 C28 C27 174.9(11) . . . . ?
O32 C27 C28 O33 -77.5(14) . . . . ?
C28 O33 C29 C30 -125.0(12) . . . . ?
C31 O34 C30 C29 -162.8(13) . . . . ?
O33 C29 C30 O34 77.1(14) . . . . ?
C30 O34 C31 C32 -168.9(14) . . . . ?
C35 O21 C32 C31 84(2) . . . . ?
O34 C31 C32 O21 -71(2) . . . . ?
C37 O36 C34 C33 84(4) . . . . ?
O34 C33 C34 O36 -55(6) . . . . ?
C32 O21 C35 C36 172.0(16) . . . . ?
C38 O37 C36 C37 -86(3) . . . . ?
In3 O37 C36 C37 85(2) . . . . ?
C40 O37 C36 C35 -87.4(17) . . . . ?
In3 O37 C36 C35 114.6(12) . . . . ?
O21 C35 C36 O37 65(2) . . . . ?
C34 O36 C37 C36 -164(2) . . . . ?
O37 C36 C37 O36 96(3) . . . . ?
C36 O37 C38 C39 -153(2) . . . . ?
In3 O37 C38 C39 35(3) . . . . ?
C25 O31 C39 C38 -70(3) . . . . ?
In3 O31 C39 C38 67(3) . . . . ?
O37 C38 C39 O31 -65(4) . . . . ?
C36 O37 C40 C41 150.4(17) . . . . ?
In3 O37 C40 C41 -49(2) . . . . ?
C25 O31 C41 C40 -141.8(19) . . . . ?
In3 O31 C41 C40 -18(3) . . . . ?
O37 C40 C41 O31 42(3) . . . . ?

_refine_diff_density_max         1.427
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.174


_chemical_properties_physical    Moisture-sensitive
