#------------------------------------------------------------------------------ #$Date: 2026-06-12 23:54:22 +0100 (Fri, 12 Jun 2026) $ #$Revision: 306561 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721125.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_7721125 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 O6, Cl3 H6 In O4' _chemical_formula_sum 'C12 H30 Cl3 In O10' _chemical_formula_weight 555.53 _chemical_properties_physical Moisture-sensitive,Hygroscopic _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -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 ; 2024-05-14 deposited with the CCDC. 2026-06-05 downloaded from the CCDC. ; _cell_angle_alpha 100.7770(10) _cell_angle_beta 90.0930(10) _cell_angle_gamma 117.3570(10) _cell_formula_units_Z 2 _cell_length_a 9.2794(3) _cell_length_b 9.9965(3) _cell_length_c 13.2310(4) _cell_measurement_reflns_used 9973 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.57 _cell_measurement_theta_min 2.35 _cell_volume 1065.43(6) _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 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0289 _diffrn_reflns_av_unetI/netI 0.0335 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 15197 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.999 _diffrn_reflns_theta_min 2.347 _exptl_absorpt_coefficient_mu 1.529 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6641 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2016)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.732 _exptl_crystal_description prism _exptl_crystal_F_000 564 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.842 _refine_diff_density_min -0.504 _refine_diff_density_rms 0.078 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 259 _refine_ls_number_reflns 5138 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0263 _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^)+(0.0157P)^2^+0.4437P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.0464 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4716 _reflns_number_total 5138 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00780e3.cif _cod_data_source_block a_CCDC2 _cod_database_code 7721125 _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 0.862 _shelx_estimated_absorpt_t_max 0.927 _shelx_res_file ; TITL a in P-1 a.res created by SHELXL-2019/2 at 16:12:04 on 19-Dec-2023 CELL 0.71073 9.2794 9.9965 13.231 100.777 90.093 117.357 ZERR 2 0.0003 0.0003 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H Cl In O UNIT 24 60 6 2 20 EQIV $1 1-X,2-Y,1-Z EQIV $2 1-X,1-Y,-Z DFIX 0.85 0.01 H31 O3 DFIX 0.85 0.01 O2 H2 DFIX 0.85 0.01 H32 O3 DFIX 0.85 0.01 O4 H41 DFIX 0.85 0.01 O1 H1 DFIX 0.85 0.01 O4 H42 L.S. 10 PLAN 20 SIZE 0.05 0.05 0.1 TEMP -173 CONF HTAB O1 O7 HTAB O3 O5 HTAB O3 O6_$1 HTAB O4 O9_$2 HTAB O4 O10 HTAB O4 O8_$2 HTAB O2 Cl2 BOND CONF H1 O1 O2 H2 BOND $H fmap 2 53 acta OMIT -2 56 OMIT 0 0 1 OMIT 11 -9 5 WGHT 0.015700 0.443700 FVAR 0.47331 IN1 4 0.541029 0.784572 0.253860 11.00000 0.00964 0.00857 = 0.00867 0.00054 0.00020 0.00387 CL1 3 0.644800 0.655280 0.342697 11.00000 0.02008 0.01650 = 0.01576 0.00250 -0.00240 0.01106 CL2 3 0.354908 0.845549 0.167784 11.00000 0.01821 0.01863 = 0.01431 0.00280 -0.00091 0.01179 CL3 3 0.792845 0.974100 0.207779 11.00000 0.01603 0.01517 = 0.01676 0.00042 0.00565 0.00081 O1 5 0.288646 0.629269 0.328041 11.00000 0.01397 0.02006 = 0.01371 0.00047 -0.00101 0.00719 H1 2 0.268866 0.678654 0.380550 11.00000 0.03483 O2 5 0.137829 0.558320 0.259742 11.00000 0.01685 0.02717 = 0.02194 0.00030 -0.00371 0.00306 H2 2 0.175628 0.617412 0.215223 11.00000 0.17499 O3 5 0.550141 0.938054 0.400844 11.00000 0.01658 0.01162 = 0.00997 -0.00005 -0.00110 0.00716 H31 2 0.617121 0.947928 0.447339 11.00000 0.03386 H32 2 0.547160 1.019891 0.396007 11.00000 0.03734 O4 5 0.476402 0.596484 0.119336 11.00000 0.01889 0.01014 = 0.01255 -0.00010 -0.00396 0.00669 H41 2 0.449583 0.506513 0.127048 11.00000 0.02972 H42 2 0.419311 0.589842 0.067904 11.00000 0.04100 O5 5 0.768351 0.980222 0.568194 11.00000 0.01450 0.01256 = 0.01434 0.00407 -0.00158 0.00360 O6 5 0.444444 0.779999 0.614393 11.00000 0.01430 0.01133 = 0.01726 0.00304 -0.00053 0.00533 O7 5 0.166862 0.742696 0.496902 11.00000 0.01512 0.01559 = 0.01371 0.00387 0.00196 0.00822 C1 1 0.917892 1.119862 0.597211 11.00000 0.01352 0.01396 = 0.02144 0.00036 -0.00480 0.00556 AFIX 23 H1A 2 1.007928 1.096312 0.610497 11.00000 -1.20000 H1B 2 0.909258 1.183978 0.661283 11.00000 -1.20000 AFIX 0 C2 1 0.735091 0.890386 0.645561 11.00000 0.01908 0.02153 = 0.01260 0.00568 0.00104 0.01345 AFIX 23 H2A 2 0.728443 0.950689 0.712196 11.00000 -1.20000 H2B 2 0.825042 0.865230 0.655049 11.00000 -1.20000 AFIX 0 C3 1 0.577996 0.744734 0.614838 11.00000 0.02035 0.01542 = 0.01407 0.00657 0.00535 0.01136 AFIX 23 H3A 2 0.580350 0.689114 0.545113 11.00000 -1.20000 H3B 2 0.563473 0.677244 0.664137 11.00000 -1.20000 AFIX 0 C4 1 0.292747 0.641661 0.594438 11.00000 0.01955 0.01076 = 0.01437 0.00375 0.00021 0.00438 AFIX 23 H4A 2 0.279489 0.585352 0.650728 11.00000 -1.20000 H4B 2 0.290805 0.574290 0.528701 11.00000 -1.20000 AFIX 0 C5 1 0.156944 0.681085 0.587644 11.00000 0.01635 0.01406 = 0.01496 0.00360 0.00109 0.00344 AFIX 23 H5A 2 0.050751 0.587767 0.583500 11.00000 -1.20000 H5B 2 0.166156 0.758050 0.649902 11.00000 -1.20000 AFIX 0 C6 1 0.047968 0.794923 0.488811 11.00000 0.01179 0.01514 = 0.02676 0.00400 0.00057 0.00536 AFIX 23 H6A 2 0.052907 0.863608 0.554673 11.00000 -1.20000 H6B 2 -0.062723 0.705750 0.474769 11.00000 -1.20000 AFIX 0 O8 5 0.855887 0.619330 -0.017247 11.00000 0.01576 0.01538 = 0.01391 0.00394 -0.00030 0.00560 O9 5 0.642459 0.384485 0.072251 11.00000 0.01102 0.01550 = 0.01574 0.00555 0.00087 0.00544 O10 5 0.334866 0.290243 0.136788 11.00000 0.01221 0.01286 = 0.01446 0.00133 0.00163 0.00599 C7 1 0.918441 0.772061 -0.034614 11.00000 0.01239 0.01529 = 0.02326 0.00356 0.00074 0.00424 AFIX 23 H7A 2 1.038014 0.818147 -0.036993 11.00000 -1.20000 H7B 2 0.895608 0.837049 0.022421 11.00000 -1.20000 AFIX 0 C8 1 0.887002 0.618419 0.087723 11.00000 0.01175 0.02402 = 0.01518 0.00468 -0.00162 0.00401 AFIX 23 H8A 2 0.838065 0.673694 0.133151 11.00000 -1.20000 H8B 2 1.005998 0.670923 0.107920 11.00000 -1.20000 AFIX 0 C9 1 0.813735 0.454261 0.099056 11.00000 0.01288 0.02760 = 0.01705 0.00902 0.00061 0.00902 AFIX 23 H9A 2 0.861588 0.398580 0.052957 11.00000 -1.20000 H9B 2 0.836458 0.450147 0.171232 11.00000 -1.20000 AFIX 0 C10 1 0.556225 0.237816 0.098619 11.00000 0.01775 0.01539 = 0.01247 0.00573 0.00301 0.00896 AFIX 23 H10A 2 0.580827 0.246482 0.173107 11.00000 -1.20000 H10B 2 0.589112 0.164137 0.058324 11.00000 -1.20000 AFIX 0 C11 1 0.377601 0.182608 0.074174 11.00000 0.01707 0.01244 = 0.01165 0.00135 0.00127 0.00672 AFIX 23 H11A 2 0.353511 0.176142 -0.000021 11.00000 -1.20000 H11B 2 0.313588 0.078881 0.089310 11.00000 -1.20000 AFIX 0 C12 1 0.162282 0.235203 0.135865 11.00000 0.01453 0.01758 = 0.01909 0.00720 0.00556 0.00717 AFIX 23 H12A 2 0.141490 0.303587 0.191514 11.00000 -1.20000 H12B 2 0.111600 0.130906 0.151385 11.00000 -1.20000 AFIX 0 HKLF 4 REM a in P-1 REM wR2 = 0.0464, GooF = S = 1.031, Restrained GooF = 1.031 for all data REM R1 = 0.0223 for 4716 Fo > 4sig(Fo) and 0.0263 for all 5138 data REM 259 parameters refined using 6 restraints END WGHT 0.0157 0.4437 REM Highest difference peak 0.842, deepest hole -0.504, 1-sigma level 0.078 Q1 1 0.2600 0.4940 0.3462 11.00000 0.05 0.84 Q2 1 0.4593 0.7984 0.2371 11.00000 0.05 0.48 Q3 1 0.4653 0.2131 0.0849 11.00000 0.05 0.43 Q4 1 0.6175 0.7601 0.2743 11.00000 0.05 0.42 Q5 1 0.4181 0.6996 0.2743 11.00000 0.05 0.38 Q6 1 0.5563 0.6556 0.3394 11.00000 0.05 0.36 Q7 1 0.2249 0.6612 0.5925 11.00000 0.05 0.35 Q8 1 0.6585 0.8596 0.2337 11.00000 0.05 0.35 Q9 1 0.9324 1.1631 0.5582 11.00000 0.05 0.35 Q10 1 0.1264 0.7794 0.4916 11.00000 0.05 0.32 Q11 1 0.8411 1.0542 0.5796 11.00000 0.05 0.32 Q12 1 0.4579 0.7856 0.3004 11.00000 0.05 0.32 Q13 1 0.2575 0.2686 0.1241 11.00000 0.05 0.31 Q14 1 0.5044 0.7585 0.6033 11.00000 0.05 0.30 Q15 1 0.7847 0.7573 0.3703 11.00000 0.05 0.30 Q16 1 0.1614 0.5060 0.3224 11.00000 0.05 0.30 Q17 1 0.1380 0.2437 0.0850 11.00000 0.05 0.29 Q18 1 0.6432 0.8190 0.6405 11.00000 0.05 0.29 Q19 1 0.6167 0.9426 0.3602 11.00000 0.05 0.28 Q20 1 0.3553 0.2428 0.1069 11.00000 0.05 0.28 ; _shelx_res_checksum 19543 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 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 . . . 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 0.00964(7) 0.00857(6) 0.00867(6) 0.00054(5) 0.00020(5) 0.00387(5) Cl1 0.0201(2) 0.0165(2) 0.0158(2) 0.00250(18) -0.00240(19) 0.0111(2) Cl2 0.0182(2) 0.0186(2) 0.0143(2) 0.00280(18) -0.00091(18) 0.0118(2) Cl3 0.0160(2) 0.0152(2) 0.0168(2) 0.00042(19) 0.00565(19) 0.00081(19) O1 0.0140(7) 0.0201(7) 0.0137(7) 0.0005(6) -0.0010(6) 0.0072(6) O2 0.0168(8) 0.0272(9) 0.0219(8) 0.0003(7) -0.0037(6) 0.0031(7) O3 0.0166(7) 0.0116(7) 0.0100(6) -0.0001(5) -0.0011(6) 0.0072(6) O4 0.0189(7) 0.0101(7) 0.0125(7) -0.0001(6) -0.0040(6) 0.0067(6) O5 0.0145(7) 0.0126(7) 0.0143(7) 0.0041(5) -0.0016(5) 0.0036(6) O6 0.0143(7) 0.0113(7) 0.0173(7) 0.0030(6) -0.0005(6) 0.0053(6) O7 0.0151(7) 0.0156(7) 0.0137(7) 0.0039(6) 0.0020(5) 0.0082(6) C1 0.0135(10) 0.0140(9) 0.0214(10) 0.0004(8) -0.0048(8) 0.0056(8) C2 0.0191(10) 0.0215(10) 0.0126(9) 0.0057(8) 0.0010(8) 0.0134(9) C3 0.0203(10) 0.0154(10) 0.0141(9) 0.0066(8) 0.0054(8) 0.0114(9) C4 0.0196(10) 0.0108(9) 0.0144(9) 0.0038(8) 0.0002(8) 0.0044(8) C5 0.0163(10) 0.0141(9) 0.0150(10) 0.0036(8) 0.0011(8) 0.0034(8) C6 0.0118(10) 0.0151(10) 0.0268(11) 0.0040(9) 0.0006(8) 0.0054(8) O8 0.0158(7) 0.0154(7) 0.0139(7) 0.0039(6) -0.0003(6) 0.0056(6) O9 0.0110(7) 0.0155(7) 0.0157(7) 0.0056(6) 0.0009(5) 0.0054(6) O10 0.0122(7) 0.0129(7) 0.0145(7) 0.0013(5) 0.0016(5) 0.0060(6) C7 0.0124(10) 0.0153(10) 0.0233(11) 0.0036(8) 0.0007(8) 0.0042(8) C8 0.0118(10) 0.0240(11) 0.0152(10) 0.0047(8) -0.0016(8) 0.0040(9) C9 0.0129(10) 0.0276(11) 0.0170(10) 0.0090(9) 0.0006(8) 0.0090(9) C10 0.0178(10) 0.0154(10) 0.0125(9) 0.0057(8) 0.0030(8) 0.0090(8) C11 0.0171(10) 0.0124(9) 0.0117(9) 0.0014(7) 0.0013(8) 0.0067(8) C12 0.0145(10) 0.0176(10) 0.0191(10) 0.0072(8) 0.0056(8) 0.0072(8) 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 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_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_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 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) . . . . ?