#------------------------------------------------------------------------------ #$Date: 2026-06-12 23:54:22 +0100 (Fri, 12 Jun 2026) $ #$Revision: 306561 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721124.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_7721124 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 'C12 H24 Cl2 In O6, Cl4 H2 In O2' _chemical_formula_sum 'C12 H26 Cl6 In2 O8' _chemical_formula_weight 740.67 _chemical_properties_physical Moisture-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 7 _space_group_name_Hall 'P -2yc' _space_group_name_H-M_alt 'P 1 c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/2 _audit_update_record ; 2025-03-13 deposited with the CCDC. 2026-06-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.9080(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.5464(3) _cell_length_b 11.0757(4) _cell_length_c 14.9120(6) _cell_measurement_reflns_used 9381 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.517 _cell_measurement_theta_min 2.309 _cell_volume 1219.55(8) _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 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_unetI/netI 0.0416 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 19898 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.554 _diffrn_reflns_theta_min 1.839 _exptl_absorpt_coefficient_mu 2.582 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5860 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2016)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.017 _exptl_crystal_description prism _exptl_crystal_F_000 724 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.030 _refine_diff_density_max 0.573 _refine_diff_density_min -0.901 _refine_diff_density_rms 0.099 _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) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 261 _refine_ls_number_reflns 7376 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0231 _refine_ls_R_factor_gt 0.0223 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0104P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0459 _refine_ls_wR_factor_ref 0.0461 _reflns_Friedel_coverage 0.979 _reflns_Friedel_fraction_full 0.992 _reflns_Friedel_fraction_max 0.979 _reflns_number_gt 7170 _reflns_number_total 7376 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00780e3.cif _cod_data_source_block a_CCDC1 _cod_original_sg_symbol_H-M 'P c' _cod_database_code 7721124 _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. ; _shelx_estimated_absorpt_t_min 0.782 _shelx_estimated_absorpt_t_max 0.927 _shelx_res_file ; TITL a in Pc a.res created by SHELXL-2019/2 at 15:52:35 on 22-Oct-2024 CELL 0.71073 7.5464 11.0757 14.912 90 101.908 90 ZERR 2 0.0003 0.0004 0.0006 0 0.001 0 LATT -1 SYMM +X,-Y,0.5+Z SFAC C H Cl In O UNIT 24 52 12 4 16 EQIV $1 +X,2-Y,0.5+Z SADI O7 H7 O8 H8 L.S. 10 PLAN 17 SIZE 0.1 0.1 0.03 TEMP -173 CONF HTAB O7 O6 HTAB O8 Cl6_$1 BOND $H fmap 2 53 acta OMIT -8 3 -10 OMIT -7 0 -12 OMIT -5 0 -16 OMIT -2 0 -18 WGHT 0.010400 FVAR 0.48065 IN1 4 0.818302 0.500045 0.643295 11.00000 0.01124 0.01159 = 0.01249 -0.00168 0.00350 0.00095 CL1 3 0.573777 0.479543 0.515930 11.00000 0.01630 0.02382 = 0.01540 -0.00626 0.00158 -0.00232 CL2 3 1.057001 0.521313 0.773179 11.00000 0.01456 0.02411 = 0.01422 0.00200 0.00178 0.00288 O1 5 0.652072 0.625392 0.716323 11.00000 0.01520 0.00983 = 0.01331 -0.00009 0.00505 -0.00065 O2 5 0.655168 0.385430 0.730085 11.00000 0.01831 0.00958 = 0.02689 0.00075 0.00773 0.00042 O3 5 0.864833 0.296665 0.624365 11.00000 0.01920 0.01607 = 0.03281 -0.00234 0.00984 0.00405 O4 5 1.047753 0.467370 0.562923 11.00000 0.01963 0.02112 = 0.01740 -0.00504 0.00733 0.00408 O5 5 0.891645 0.683239 0.580717 11.00000 0.01047 0.01707 = 0.01702 0.00496 0.00565 0.00330 O6 5 0.559786 0.830107 0.604006 11.00000 0.01477 0.01879 = 0.01248 0.00211 0.00310 0.00172 C1 1 0.553429 0.569794 0.778913 11.00000 0.01684 0.01841 = 0.01592 0.00055 0.00923 -0.00092 AFIX 23 H1A 2 0.447196 0.619774 0.784018 11.00000 -1.20000 H1B 2 0.632255 0.562280 0.840556 11.00000 -1.20000 AFIX 0 C2 1 0.492826 0.447021 0.741839 11.00000 0.01467 0.01685 = 0.02440 0.00242 0.00924 -0.00052 AFIX 23 H2A 2 0.433938 0.402619 0.785385 11.00000 -1.20000 H2B 2 0.405851 0.454150 0.682510 11.00000 -1.20000 AFIX 0 C3 1 0.622482 0.262864 0.697752 11.00000 0.02943 0.01094 = 0.04471 -0.00167 0.01343 -0.00349 AFIX 23 H3A 2 0.534048 0.261332 0.638631 11.00000 -1.20000 H3B 2 0.574278 0.213799 0.742816 11.00000 -1.20000 AFIX 0 C4 1 0.802992 0.214499 0.686108 11.00000 0.03630 0.01473 = 0.04947 0.00170 0.01901 0.00439 AFIX 23 H4A 2 0.889662 0.211894 0.745775 11.00000 -1.20000 H4B 2 0.789613 0.132019 0.659997 11.00000 -1.20000 AFIX 0 C5 1 1.032098 0.261931 0.599326 11.00000 0.02209 0.02209 = 0.02879 -0.00610 0.00656 0.01030 AFIX 23 H5A 2 1.024806 0.177791 0.576450 11.00000 -1.20000 H5B 2 1.134236 0.268095 0.652755 11.00000 -1.20000 AFIX 0 C6 1 1.057556 0.347930 0.525422 11.00000 0.02509 0.02281 = 0.02380 -0.01085 0.00532 0.00772 AFIX 23 H6A 2 1.176605 0.334929 0.508884 11.00000 -1.20000 H6B 2 0.961252 0.336698 0.469935 11.00000 -1.20000 AFIX 0 C7 1 1.091793 0.566402 0.508570 11.00000 0.01967 0.03401 = 0.01670 0.00288 0.01101 0.00646 AFIX 23 H7A 2 1.005930 0.570387 0.448701 11.00000 -1.20000 H7B 2 1.216341 0.558060 0.497791 11.00000 -1.20000 AFIX 0 C8 1 1.075651 0.676581 0.565223 11.00000 0.01349 0.02411 = 0.02166 0.00342 0.00789 0.00032 AFIX 23 H8A 2 1.162918 0.671586 0.624600 11.00000 -1.20000 H8B 2 1.103410 0.749915 0.532740 11.00000 -1.20000 AFIX 0 C9 1 0.768365 0.755671 0.513348 11.00000 0.01798 0.02186 = 0.01151 0.00284 0.00298 0.00235 AFIX 23 H9A 2 0.663505 0.705648 0.484205 11.00000 -1.20000 H9B 2 0.831564 0.782514 0.464895 11.00000 -1.20000 AFIX 0 C10 1 0.702518 0.863949 0.557423 11.00000 0.01698 0.01475 = 0.01654 0.00496 0.00501 -0.00029 AFIX 23 H10A 2 0.804354 0.900023 0.601922 11.00000 -1.20000 H10B 2 0.656549 0.925286 0.510032 11.00000 -1.20000 AFIX 0 C11 1 0.597500 0.841012 0.702049 11.00000 0.02147 0.01376 = 0.01495 -0.00131 0.00377 0.00411 AFIX 23 H11A 2 0.482593 0.836057 0.724058 11.00000 -1.20000 H11B 2 0.652269 0.921009 0.719673 11.00000 -1.20000 AFIX 0 C12 1 0.724622 0.743372 0.747577 11.00000 0.01764 0.01038 = 0.01104 -0.00021 0.00147 -0.00099 AFIX 23 H12A 2 0.845143 0.754221 0.732215 11.00000 -1.20000 H12B 2 0.739153 0.749061 0.814958 11.00000 -1.20000 AFIX 0 IN2 4 0.207578 1.020523 0.385876 11.00000 0.01250 0.01329 = 0.01221 0.00102 0.00359 0.00132 CL3 3 0.296537 0.816351 0.366608 11.00000 0.03063 0.01745 = 0.02461 -0.00536 0.00151 0.00732 CL4 3 0.431414 1.171265 0.421776 11.00000 0.02807 0.02507 = 0.02420 -0.00118 0.00792 -0.01163 CL5 3 -0.088318 1.040138 0.415650 11.00000 0.01438 0.02831 = 0.02134 0.00856 0.00739 0.00472 CL6 3 0.112907 1.069627 0.222712 11.00000 0.02037 0.03584 = 0.01438 0.00583 0.00437 0.00687 O7 5 0.284321 0.961146 0.538715 11.00000 0.01865 0.01622 = 0.01298 0.00168 0.00106 0.00519 H7 2 0.375192 0.914163 0.559489 11.00000 0.04190 O8 5 0.333950 1.060282 0.604056 11.00000 0.03179 0.01739 = 0.01677 -0.00386 0.00763 0.00123 H8 2 0.271261 1.030514 0.643390 11.00000 0.03922 HKLF 4 REM a in Pc REM wR2 = 0.0461, GooF = S = 1.022, Restrained GooF = 1.022 for all data REM R1 = 0.0223 for 7170 Fo > 4sig(Fo) and 0.0231 for all 7376 data REM 261 parameters refined using 3 restraints END WGHT 0.0104 0.0000 REM Highest difference peak 0.573, deepest hole -0.901, 1-sigma level 0.099 Q1 1 0.9219 0.5110 0.7180 11.00000 0.05 0.57 Q2 1 0.1915 0.9795 0.3553 11.00000 0.05 0.57 Q3 1 1.0380 0.4982 0.6376 11.00000 0.05 0.53 Q4 1 0.7980 0.4597 0.6971 11.00000 0.05 0.51 Q5 1 0.0824 1.0359 0.3224 11.00000 0.05 0.50 Q6 1 0.8233 0.5421 0.6784 11.00000 0.05 0.49 Q7 1 0.7002 0.5128 0.5760 11.00000 0.05 0.48 Q8 1 0.1929 1.0588 0.3555 11.00000 0.05 0.47 Q9 1 0.2144 0.9789 0.4200 11.00000 0.05 0.47 Q10 1 0.8263 0.5430 0.6016 11.00000 0.05 0.46 Q11 1 0.7849 0.5990 0.6184 11.00000 0.05 0.45 Q12 1 0.6015 0.4956 0.6566 11.00000 0.05 0.44 Q13 1 0.2270 1.1199 0.4037 11.00000 0.05 0.42 Q14 1 0.8014 0.4584 0.6164 11.00000 0.05 0.42 Q15 1 0.7899 0.4021 0.5645 11.00000 0.05 0.41 Q16 1 0.9964 0.4998 0.6000 11.00000 0.05 0.41 Q17 1 0.2189 0.8626 0.4182 11.00000 0.05 0.40 ; _shelx_res_checksum 52831 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group 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 . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 In1 0.01124(11) 0.01159(9) 0.01249(12) -0.00168(8) 0.00350(9) 0.00095(8) Cl1 0.0163(4) 0.0238(5) 0.0154(4) -0.0063(4) 0.0016(3) -0.0023(4) Cl2 0.0146(4) 0.0241(4) 0.0142(4) 0.0020(4) 0.0018(3) 0.0029(4) O1 0.0152(12) 0.0098(11) 0.0133(12) -0.0001(9) 0.0050(10) -0.0006(9) O2 0.0183(14) 0.0096(12) 0.0269(15) 0.0007(10) 0.0077(11) 0.0004(10) O3 0.0192(14) 0.0161(13) 0.0328(17) -0.0023(12) 0.0098(12) 0.0040(11) O4 0.0196(14) 0.0211(14) 0.0174(14) -0.0050(11) 0.0073(11) 0.0041(11) O5 0.0105(12) 0.0171(12) 0.0170(13) 0.0050(10) 0.0057(10) 0.0033(9) O6 0.0148(13) 0.0188(13) 0.0125(12) 0.0021(10) 0.0031(10) 0.0017(10) C1 0.0168(18) 0.0184(18) 0.0159(17) 0.0006(14) 0.0092(14) -0.0009(14) C2 0.0147(18) 0.0168(17) 0.024(2) 0.0024(15) 0.0092(15) -0.0005(14) C3 0.029(2) 0.0109(18) 0.045(3) -0.0017(17) 0.013(2) -0.0035(16) C4 0.036(3) 0.0147(19) 0.049(3) 0.0017(19) 0.019(2) 0.0044(17) C5 0.022(2) 0.022(2) 0.029(2) -0.0061(17) 0.0066(17) 0.0103(16) C6 0.025(2) 0.023(2) 0.024(2) -0.0108(17) 0.0053(16) 0.0077(16) C7 0.020(2) 0.034(2) 0.0167(18) 0.0029(17) 0.0110(15) 0.0065(17) C8 0.0135(19) 0.024(2) 0.022(2) 0.0034(15) 0.0079(15) 0.0003(14) C9 0.0180(18) 0.0219(18) 0.0115(16) 0.0028(14) 0.0030(14) 0.0023(14) C10 0.0170(17) 0.0147(16) 0.0165(18) 0.0050(14) 0.0050(14) -0.0003(13) C11 0.0215(19) 0.0138(16) 0.0150(17) -0.0013(13) 0.0038(14) 0.0041(14) C12 0.0176(18) 0.0104(15) 0.0110(16) -0.0002(12) 0.0015(13) -0.0010(13) In2 0.01250(12) 0.01329(10) 0.01221(11) 0.00102(11) 0.00359(9) 0.00132(11) Cl3 0.0306(5) 0.0174(4) 0.0246(5) -0.0054(3) 0.0015(4) 0.0073(4) Cl4 0.0281(5) 0.0251(5) 0.0242(5) -0.0012(4) 0.0079(4) -0.0116(4) Cl5 0.0144(4) 0.0283(5) 0.0213(5) 0.0086(4) 0.0074(3) 0.0047(4) Cl6 0.0204(5) 0.0358(6) 0.0144(4) 0.0058(4) 0.0044(3) 0.0069(4) O7 0.0186(14) 0.0162(13) 0.0130(13) 0.0017(10) 0.0011(10) 0.0052(11) O8 0.0318(17) 0.0174(13) 0.0168(14) -0.0039(11) 0.0076(12) 0.0012(12) 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 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_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_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 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) . . . . ?