#------------------------------------------------------------------------------
#$Date: 2026-06-13 00:54:22 +0200 (Sat 13 de Jun de 2026) $
#$Revision: 306561 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721123.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7721123
loop_
_publ_author_name
'Mayorov, Nikita S.'
'Egorov, Pavel A.'
'Medvedev, Alexander G.'
'Belyaev, Evgeny S.'
'Filippov, Oleg A.'
'Belkova, Natalia V.'
'Mikhaylov, Alexey A.'
'Sokolov, Maxim N.'
'Lev, Ovadia'
'Prikhodchenko, Petr V.'
_publ_section_title
;
 Hydrogen bond enhanced coordination of hydrogen peroxide to indium
 trichloride
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00780E
_journal_year                    2026
_chemical_formula_moiety         'C10 H20 Cl2 In O5, Cl4 In'
_chemical_formula_sum            'C10 H20 Cl6 In2 O5'
_chemical_formula_weight         662.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-09-04 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.761(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3390(4)
_cell_length_b                   19.5292(10)
_cell_length_c                   7.3963(4)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.565
_cell_measurement_theta_min      2.795
_cell_volume                     1044.73(10)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14245
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.086
_exptl_absorpt_coefficient_mu    2.990
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.822
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         5497
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0126P)²+1.5943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                5223
_reflns_number_total             5497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00780e3.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7721123
_shelx_shelxl_version_number     2019/2
_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'
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 . . . . .
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'
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_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_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) . . . . ?
