#------------------------------------------------------------------------------ #$Date: 2026-06-12 23:54:22 +0100 (Fri, 12 Jun 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 \w _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/[\s^2^(Fo^2^)+(0.0126P)^2^+1.5943P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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. ; _shelx_res_file ; TITL a in P2(1) a.res created by SHELXL-2019/2 at 10:54:00 on 19-Jan-2024 CELL 0.71073 7.339 19.5292 7.3963 90 99.761 90 ZERR 2 0.0004 0.001 0.0004 0 0.002 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H Cl In O UNIT 20 40 12 4 10 EADP C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 L.S. 10 PLAN 10 TEMP -173 CONF BOND $H fmap 2 53 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT -2 58 OMIT -4 -6 1 OMIT -3 0 2 WGHT 0.012600 1.594300 BASF 0.49277 FVAR 0.39646 IN1 4 1.059000 0.395625 1.063573 11.00000 0.01250 0.01448 = 0.01371 0.00062 0.00481 0.00069 CL1 3 1.285634 0.444770 1.297784 11.00000 0.02455 0.03097 = 0.02374 0.00157 -0.00489 -0.00661 CL2 3 0.829907 0.346550 0.829568 11.00000 0.01987 0.03447 = 0.01802 -0.00638 0.00624 -0.00852 PART 1 O1 5 1.012835 0.307623 1.247142 10.50000 0.03118 0.02211 = 0.02357 0.00627 0.01672 -0.00082 O2 5 0.819460 0.425951 1.201069 10.50000 0.03045 0.02205 = 0.00921 -0.00364 0.01086 0.00209 O3 5 0.990824 0.506764 0.989509 10.50000 0.01456 0.02047 = 0.02650 -0.00218 0.00898 0.00020 O4 5 1.204346 0.424433 0.822495 10.50000 0.01677 0.01829 = 0.02362 0.00063 0.01026 0.00114 O5 5 1.244616 0.307966 1.018561 10.50000 0.02707 0.02234 = 0.02532 -0.00367 0.01176 0.00310 PART 2 O6 5 1.165589 0.292654 1.169521 10.50000 0.01790 0.01916 = 0.01480 0.00086 0.01229 0.00747 O7 5 0.879872 0.359757 1.272370 10.50000 0.03253 0.02010 = 0.01577 0.01165 0.01631 0.00847 O8 5 0.867107 0.482073 1.109474 10.50000 0.01362 0.01986 = 0.02079 0.00661 0.01206 0.00511 O9 5 1.084582 0.476484 0.853031 10.50000 0.02437 0.01730 = 0.02270 0.00728 0.01735 0.01215 O10 5 1.295659 0.368176 0.927446 10.50000 0.02835 0.02529 = 0.05198 0.01667 0.03320 0.01584 PART 1 C1 1 0.848884 0.315114 1.324970 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H1A 2 0.859310 0.287579 1.438643 10.50000 -1.20000 H1B 2 0.741005 0.298264 1.237484 10.50000 -1.20000 AFIX 0 C2 1 0.821713 0.389032 1.367737 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H2A 2 0.703547 0.395394 1.413291 10.50000 -1.20000 H2B 2 0.923861 0.405349 1.462908 10.50000 -1.20000 AFIX 0 C3 1 0.800703 0.497481 1.218568 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H3A 2 0.898959 0.515347 1.315463 10.50000 -1.20000 H3B 2 0.679207 0.508521 1.252447 10.50000 -1.20000 AFIX 0 C4 1 0.816402 0.529480 1.036115 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H4A 2 0.712285 0.514675 0.941001 10.50000 -1.20000 H4B 2 0.813976 0.580039 1.045138 10.50000 -1.20000 AFIX 0 C5 1 1.031670 0.528263 0.815028 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H5A 2 1.038099 0.578825 0.808840 10.50000 -1.20000 H5B 2 0.935404 0.511863 0.714104 10.50000 -1.20000 AFIX 0 C6 1 1.214997 0.497116 0.801162 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H6A 2 1.248639 0.508018 0.680311 10.50000 -1.20000 H6B 2 1.311536 0.516197 0.897811 10.50000 -1.20000 AFIX 0 C7 1 1.374130 0.385878 0.828983 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H7A 2 1.468589 0.402438 0.931313 10.50000 -1.20000 H7B 2 1.422620 0.391964 0.713006 10.50000 -1.20000 AFIX 0 C8 1 1.333535 0.312027 0.856237 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H8A 2 1.250336 0.293778 0.747505 10.50000 -1.20000 H8B 2 1.449334 0.284999 0.875025 10.50000 -1.20000 AFIX 0 C9 1 1.190694 0.241986 1.062296 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H9A 2 1.300447 0.216311 1.123198 10.50000 -1.20000 H9B 2 1.138850 0.217435 0.948012 10.50000 -1.20000 AFIX 0 C10 1 1.045732 0.244244 1.189386 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H10A 2 0.928517 0.224722 1.123619 10.50000 -1.20000 H10B 2 1.088250 0.215011 1.297679 10.50000 -1.20000 AFIX 0 PART 2 C11 1 0.787521 0.413031 1.347424 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H11A 2 0.873228 0.435676 1.447379 10.50000 -1.20000 H11B 2 0.682581 0.394140 1.399749 10.50000 -1.20000 AFIX 0 C12 1 0.718837 0.463387 1.203471 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H12A 2 0.615807 0.443368 1.115631 10.50000 -1.20000 H12B 2 0.672163 0.504500 1.259247 10.50000 -1.20000 AFIX 0 C13 1 0.826427 0.526053 0.962159 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H13A 2 0.775714 0.569302 1.002778 10.50000 -1.20000 H13B 2 0.731146 0.505118 0.867523 10.50000 -1.20000 AFIX 0 C14 1 0.997209 0.541267 0.880629 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H14A 2 0.963130 0.565551 0.762228 10.50000 -1.20000 H14B 2 1.082984 0.570640 0.964811 10.50000 -1.20000 AFIX 0 C15 1 1.251195 0.477188 0.783882 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H15A 2 1.344113 0.504742 0.865595 10.50000 -1.20000 H15B 2 1.231023 0.498656 0.660847 10.50000 -1.20000 AFIX 0 C16 1 1.321988 0.405579 0.770931 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H16A 2 1.255032 0.383099 0.659139 10.50000 -1.20000 H16B 2 1.455133 0.406765 0.762448 10.50000 -1.20000 AFIX 0 C17 1 1.384879 0.302108 0.968781 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H17A 2 1.495601 0.307501 1.064802 10.50000 -1.20000 H17B 2 1.424543 0.283175 0.857502 10.50000 -1.20000 AFIX 0 C18 1 1.250378 0.254765 1.034042 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H18A 2 1.154778 0.240208 0.930216 10.50000 -1.20000 H18B 2 1.314603 0.213511 1.090737 10.50000 -1.20000 AFIX 0 C19 1 1.041479 0.255660 1.268114 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H19A 2 1.109077 0.218789 1.343269 10.50000 -1.20000 H19B 2 0.939507 0.234759 1.180769 10.50000 -1.20000 AFIX 0 C20 1 0.967542 0.305494 1.386580 10.50000 0.02773 0.02550 = 0.02699 0.00534 0.01730 0.00643 AFIX 23 H20A 2 0.876787 0.282981 1.451974 10.50000 -1.20000 H20B 2 1.068954 0.324137 1.478862 10.50000 -1.20000 AFIX 0 PART 0 IN2 4 0.387596 0.651955 0.386564 11.00000 0.01587 0.02478 = 0.01728 -0.00273 0.00504 -0.00029 CL3 3 0.577846 0.573059 0.571835 11.00000 0.02673 0.03009 = 0.02520 0.00351 0.00504 0.00400 CL4 3 0.502856 0.758649 0.501345 11.00000 0.03647 0.02357 = 0.03501 -0.00748 -0.01116 0.00208 CL5 3 0.073413 0.639777 0.411687 11.00000 0.01888 0.04303 = 0.04072 -0.00139 0.01396 -0.00092 CL6 3 0.419191 0.640650 0.076052 11.00000 0.03635 0.02827 = 0.02216 -0.00342 0.01421 -0.00563 HKLF 4 REM a in P2(1) REM wR2 = 0.0589, GooF = S = 1.171, Restrained GooF = 1.171 for all data REM R1 = 0.0298 for 5223 Fo > 4sig(Fo) and 0.0323 for all 5497 data REM 230 parameters refined using 1 restraints END WGHT 0.0126 1.5945 REM Highest difference peak 0.822, deepest hole -1.025, 1-sigma level 0.121 Q1 1 1.1640 0.4149 1.2000 11.00000 0.05 0.82 Q2 1 0.9477 0.3973 0.9821 11.00000 0.05 0.81 Q3 1 1.0780 0.4380 1.1146 11.00000 0.05 0.80 Q4 1 1.3963 0.4000 1.4386 11.00000 0.05 0.73 Q5 1 0.8470 0.3972 0.8946 11.00000 0.05 0.70 Q6 1 0.7349 0.3892 0.7861 11.00000 0.05 0.70 Q7 1 1.1028 0.3587 1.1232 11.00000 0.05 0.65 Q8 1 0.4295 0.6158 0.4442 11.00000 0.05 0.65 Q9 1 0.4137 0.6963 0.4437 11.00000 0.05 0.61 Q10 1 1.0234 0.2372 1.1127 11.00000 0.05 0.58 ; _shelx_res_checksum 23625 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_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 0.01250(18) 0.01448(18) 0.01371(18) 0.00062(17) 0.00481(15) 0.00069(17) Cl1 0.0245(9) 0.0310(9) 0.0237(9) 0.0016(7) -0.0049(7) -0.0066(7) Cl2 0.0199(8) 0.0345(10) 0.0180(8) -0.0064(6) 0.0062(6) -0.0085(6) O1 0.031(5) 0.022(5) 0.024(5) 0.006(4) 0.017(4) -0.001(4) O2 0.030(6) 0.022(5) 0.009(4) -0.004(3) 0.011(4) 0.002(4) O3 0.015(4) 0.020(5) 0.026(5) -0.002(4) 0.009(4) 0.000(4) O4 0.017(5) 0.018(5) 0.024(5) 0.001(3) 0.010(4) 0.001(3) O5 0.027(5) 0.022(5) 0.025(5) -0.004(4) 0.012(4) 0.003(4) O6 0.018(4) 0.019(5) 0.015(4) 0.001(4) 0.012(4) 0.007(4) O7 0.033(5) 0.020(5) 0.016(5) 0.012(4) 0.016(4) 0.008(4) O8 0.014(4) 0.020(5) 0.021(5) 0.007(3) 0.012(4) 0.005(3) O9 0.024(5) 0.017(4) 0.023(5) 0.007(4) 0.017(4) 0.012(4) O10 0.028(6) 0.025(5) 0.052(7) 0.017(5) 0.033(5) 0.016(4) C1 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C2 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C3 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C4 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C5 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C6 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C7 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C8 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C9 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C10 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C11 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C12 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C13 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C14 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C15 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C16 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C17 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C18 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C19 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) C20 0.0277(18) 0.0255(18) 0.0270(19) 0.0053(14) 0.0173(15) 0.0064(13) In2 0.0159(2) 0.0248(2) 0.0173(2) -0.00273(19) 0.00504(17) -0.00029(19) Cl3 0.0267(9) 0.0301(9) 0.0252(9) 0.0035(7) 0.0050(7) 0.0040(7) Cl4 0.0365(10) 0.0236(9) 0.0350(11) -0.0075(8) -0.0112(9) 0.0021(8) Cl5 0.0189(7) 0.0430(11) 0.0407(10) -0.0014(8) 0.0140(7) -0.0009(7) Cl6 0.0364(9) 0.0283(9) 0.0222(8) -0.0034(7) 0.0142(7) -0.0056(7) 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) . . . . ?