#------------------------------------------------------------------------------ #$Date: 2026-06-12 23:54:22 +0100 (Fri, 12 Jun 2026) $ #$Revision: 306561 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721127.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_7721127 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_sum 'C12 H24 Cl3 In O6' _chemical_formula_weight 485.48 _chemical_properties_physical Moisture-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 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 ; 2025-03-13 deposited with the CCDC. 2026-06-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 97.734(2) _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 21.8566(14) _cell_length_b 18.1426(11) _cell_length_c 14.1932(8) _cell_measurement_reflns_used 7815 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.543 _cell_measurement_theta_min 2.762 _cell_volume 5576.9(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 0.0815 _diffrn_reflns_av_unetI/netI 0.0732 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 48622 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 1.464 _exptl_absorpt_coefficient_mu 1.724 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5564 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2016)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.735 _exptl_crystal_description prism _exptl_crystal_F_000 2928 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.427 _refine_diff_density_min -1.637 _refine_diff_density_rms 0.174 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 452 _refine_ls_number_reflns 9802 _refine_ls_number_restraints 54 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.1589 _refine_ls_R_factor_gt 0.0774 _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^)+(0.0837P)^2^+40.5079P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1889 _refine_ls_wR_factor_ref 0.2255 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4347 _reflns_number_total 9802 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00780e3.cif _cod_data_source_block a_CCDC4 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7721127 _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 0.846 _shelx_estimated_absorpt_t_max 0.934 _shelx_res_file ; TITL a in P2(1)/c a.res created by SHELXL-2019/2 at 15:23:42 on 15-Oct-2024 CELL 0.71073 21.8566 18.1426 14.1932 90 97.734 90 ZERR 12 0.0014 0.0011 0.0008 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl In O UNIT 144 288 36 12 72 SADI O34 C31 O34 C33 EADP C39 C41 C40 C38 C26 C25 SADI C32 C31 C34 C33 C35 C36 C29 C30 C38 C39 C40 C41 SADI O34 C31 O34 C33 O34 C30 O36 C34 O21 C32 O21 C35 O36 C35 EADP C34 C32 C33 C31 C30 C29 C28 C27 C36 C35 C37 SADI C36 C35 C36 C37 SADI O21 C35 O21 C37 SADI C35 O36 C37 O36 SADI O21 C35 O36 C37 EADP O36 O21 O34 O33 EADP C10 C9 C8 C7 C6 C5 C4 C3 EADP C23 C24 C13 C14 EADP O13 O14 O15 O25 O24 O23 SADI C6 C5 C7 C8 C10 C9 C4 C3 SADI O31 C39 O31 C41 O37 C40 O37 C38 L.S. 10 PLAN 21 SIZE 0.1 0.06 0.04 TEMP -173 CONF BOND $H fmap 2 53 acta OMIT -2 50 OMIT 2 8 1 OMIT 5 1 1 OMIT 6 0 0 WGHT 0.083700 40.507900 FVAR 0.12292 0.62638 IN1 4 1.018893 0.720678 0.952172 11.00000 0.04106 0.02429 = 0.01047 0.00185 0.00423 0.00924 CL11 3 1.015328 0.614129 1.050934 11.00000 0.06760 0.02773 = 0.01637 0.00782 0.01016 0.00603 CL12 3 1.102968 0.792123 1.030342 11.00000 0.09561 0.05709 = 0.02056 -0.00284 -0.00511 -0.03055 CL13 3 0.932848 0.789741 0.991977 11.00000 0.10141 0.06840 = 0.04027 0.02356 0.03825 0.05791 O11 5 1.022057 0.779087 0.812610 11.00000 0.05163 0.02779 = 0.00540 -0.00125 0.00622 0.00526 O12 5 0.949455 0.665311 0.835315 11.00000 0.05084 0.05640 = 0.02694 0.01603 -0.01157 -0.01922 PART 1 O13 5 0.897928 0.535336 0.715726 11.00000 0.06919 0.03994 = 0.06237 -0.01324 -0.01465 0.00227 PART 0 O14 5 1.023950 0.469678 0.695667 11.00000 0.06919 0.03994 = 0.06237 -0.01324 -0.01465 0.00227 O15 5 1.142807 0.523524 0.789177 11.00000 0.06919 0.03994 = 0.06237 -0.01324 -0.01465 0.00227 O16 5 1.088451 0.662039 0.873249 11.00000 0.04113 0.04701 = 0.01946 0.01083 0.01244 0.01861 C1 1 0.964825 0.772921 0.749606 11.00000 0.05355 0.04579 = 0.01143 0.00800 0.00305 0.02340 AFIX 23 H1A 2 0.970482 0.793357 0.686681 11.00000 -1.20000 H1B 2 0.932827 0.802665 0.775159 11.00000 -1.20000 AFIX 0 C2 1 0.943335 0.696170 0.737706 11.00000 0.06056 0.06240 = 0.02000 0.00814 -0.01199 0.00928 AFIX 23 H2A 2 0.969079 0.668192 0.697841 11.00000 -1.20000 H2B 2 0.899819 0.694405 0.707452 11.00000 -1.20000 AFIX 0 C3 1 0.905356 0.610075 0.852368 11.00000 0.05902 0.04989 = 0.07726 -0.00327 -0.01435 0.00495 AFIX 23 H3A 2 0.905841 0.605162 0.921933 11.00000 -1.20000 H3B 2 0.863750 0.627594 0.825493 11.00000 -1.20000 AFIX 0 C4 1 0.914532 0.539250 0.814421 11.00000 0.05902 0.04989 = 0.07726 -0.00327 -0.01435 0.00495 AFIX 23 H4A 2 0.958593 0.525631 0.830020 11.00000 -1.20000 H4B 2 0.889918 0.502826 0.845193 11.00000 -1.20000 AFIX 0 C5 1 0.916128 0.467715 0.664486 11.00000 0.05902 0.04989 = 0.07726 -0.00327 -0.01435 0.00495 AFIX 23 H5A 2 0.919687 0.425721 0.709431 11.00000 -1.20000 H5B 2 0.882675 0.455995 0.612442 11.00000 -1.20000 AFIX 0 C6 1 0.971049 0.474113 0.626419 11.00000 0.05902 0.04989 = 0.07726 -0.00327 -0.01435 0.00495 AFIX 23 H6A 2 0.971433 0.521930 0.592900 11.00000 -1.20000 H6B 2 0.973053 0.434511 0.578945 11.00000 -1.20000 AFIX 0 C7 1 1.080878 0.465047 0.662600 11.00000 0.05902 0.04989 = 0.07726 -0.00327 -0.01435 0.00495 AFIX 23 H7A 2 1.088271 0.510657 0.627541 11.00000 -1.20000 H7B 2 1.080591 0.423032 0.618036 11.00000 -1.20000 AFIX 0 C8 1 1.129487 0.455277 0.739592 11.00000 0.05902 0.04989 = 0.07726 -0.00327 -0.01435 0.00495 AFIX 23 H8A 2 1.167008 0.437353 0.714774 11.00000 -1.20000 H8B 2 1.117159 0.417776 0.784086 11.00000 -1.20000 AFIX 0 C9 1 1.112870 0.532375 0.872219 11.00000 0.05902 0.04989 = 0.07726 -0.00327 -0.01435 0.00495 AFIX 23 H9A 2 1.067527 0.529240 0.854944 11.00000 -1.20000 H9B 2 1.126064 0.492892 0.918688 11.00000 -1.20000 AFIX 0 C10 1 1.129504 0.602957 0.912954 11.00000 0.05902 0.04989 = 0.07726 -0.00327 -0.01435 0.00495 AFIX 23 H10A 2 1.172251 0.614767 0.902251 11.00000 -1.20000 H10B 2 1.128747 0.600527 0.982470 11.00000 -1.20000 AFIX 0 C11 1 1.096614 0.687049 0.779483 11.00000 0.03454 0.06703 = 0.02646 0.00026 0.01488 0.00847 AFIX 23 H11A 2 1.070238 0.658093 0.730710 11.00000 -1.20000 H11B 2 1.140202 0.681035 0.768962 11.00000 -1.20000 AFIX 0 C12 1 1.079257 0.764201 0.773169 11.00000 0.03258 0.03388 = 0.02885 -0.00025 0.00838 -0.00611 AFIX 23 H12A 2 1.074095 0.779579 0.705640 11.00000 -1.20000 H12B 2 1.112967 0.794068 0.807758 11.00000 -1.20000 AFIX 0 IN2 4 0.684926 0.725267 0.619120 11.00000 0.02800 0.02557 = 0.01076 0.00059 0.00025 0.00415 CL21 3 0.673325 0.619400 0.714831 11.00000 0.06382 0.02788 = 0.01622 0.00251 0.00107 -0.00187 CL22 3 0.778904 0.780148 0.692382 11.00000 0.05096 0.05957 = 0.02631 -0.00380 -0.00468 -0.02196 CL23 3 0.613664 0.811400 0.671467 11.00000 0.07521 0.08495 = 0.02944 0.01482 0.02237 0.04842 O1 5 0.687004 0.781503 0.477928 11.00000 0.02491 0.03573 = 0.01382 0.00405 0.00601 0.00219 O22 5 0.604186 0.682685 0.512564 11.00000 0.04080 0.09800 = 0.02025 0.01472 -0.01719 -0.03775 O23 5 0.549325 0.547495 0.405406 11.00000 0.06919 0.03994 = 0.06237 -0.01324 -0.01465 0.00227 O24 5 0.665847 0.472130 0.372043 11.00000 0.06919 0.03994 = 0.06237 -0.01324 -0.01465 0.00227 O25 5 0.794009 0.518864 0.449116 11.00000 0.06919 0.03994 = 0.06237 -0.01324 -0.01465 0.00227 O26 5 0.745079 0.656328 0.531341 11.00000 0.06213 0.03319 = 0.01593 0.00407 0.00118 0.01886 C13 1 0.627416 0.780882 0.418967 11.00000 0.04666 0.06184 = 0.02023 0.01241 -0.00250 0.00454 AFIX 23 H13A 2 0.632638 0.797057 0.353910 11.00000 -1.20000 H13B 2 0.599631 0.816419 0.444898 11.00000 -1.20000 AFIX 0 C14 1 0.598549 0.706771 0.414273 11.00000 0.04666 0.06184 = 0.02023 0.01241 -0.00250 0.00454 AFIX 23 H14A 2 0.554648 0.709500 0.386058 11.00000 -1.20000 H14B 2 0.620515 0.672685 0.375889 11.00000 -1.20000 AFIX 0 C15 1 0.559457 0.629504 0.535052 11.00000 0.05410 0.05177 = 0.05110 -0.00555 0.00151 -0.00884 AFIX 23 H15A 2 0.517994 0.644025 0.503703 11.00000 -1.20000 H15B 2 0.558485 0.629297 0.604586 11.00000 -1.20000 AFIX 0 C16 1 0.573913 0.554587 0.503818 11.00000 0.03184 0.07660 = 0.03245 -0.00887 -0.02075 0.00091 AFIX 23 H16A 2 0.619161 0.546868 0.512356 11.00000 -1.20000 H16B 2 0.555175 0.517267 0.542030 11.00000 -1.20000 AFIX 0 C17 1 0.558526 0.476238 0.363918 11.00000 0.04782 0.05824 = 0.04840 -0.00132 -0.01965 0.00396 AFIX 23 H17A 2 0.566922 0.439508 0.415625 11.00000 -1.20000 H17B 2 0.519902 0.461471 0.323738 11.00000 -1.20000 AFIX 0 C18 1 0.607668 0.474555 0.307868 11.00000 0.07315 0.04582 = 0.01491 -0.01393 -0.00815 -0.00915 AFIX 23 H18A 2 0.606303 0.519025 0.267216 11.00000 -1.20000 H18B 2 0.603899 0.430551 0.266240 11.00000 -1.20000 AFIX 0 C19 1 0.716765 0.463354 0.325511 11.00000 0.09348 0.04073 = 0.03512 -0.00293 0.00398 0.01800 AFIX 23 H19A 2 0.722369 0.507851 0.287214 11.00000 -1.20000 H19B 2 0.710437 0.420648 0.281866 11.00000 -1.20000 AFIX 0 C20 1 0.773966 0.450994 0.397150 11.00000 0.06610 0.03361 = 0.08289 -0.02470 0.03268 -0.00491 AFIX 23 H20A 2 0.765138 0.412658 0.443097 11.00000 -1.20000 H20B 2 0.807859 0.432781 0.363573 11.00000 -1.20000 AFIX 0 C21 1 0.771659 0.526792 0.537958 11.00000 0.03277 0.04178 = 0.03702 -0.00076 0.00271 0.01562 AFIX 23 H21A 2 0.790858 0.489478 0.583555 11.00000 -1.20000 H21B 2 0.726328 0.519863 0.530044 11.00000 -1.20000 AFIX 0 C22 1 0.787852 0.601965 0.573682 11.00000 0.02291 0.03070 = 0.02002 0.00601 0.00313 0.00866 AFIX 23 H22A 2 0.788452 0.602865 0.643543 11.00000 -1.20000 H22B 2 0.829823 0.614480 0.559851 11.00000 -1.20000 AFIX 0 C23 1 0.754182 0.681555 0.437620 11.00000 0.04666 0.06184 = 0.02023 0.01241 -0.00250 0.00454 AFIX 23 H23A 2 0.726162 0.654979 0.388417 11.00000 -1.20000 H23B 2 0.797288 0.672462 0.426463 11.00000 -1.20000 AFIX 0 C24 1 0.740669 0.761170 0.433259 11.00000 0.04666 0.06184 = 0.02023 0.01241 -0.00250 0.00454 AFIX 23 H24A 2 0.777087 0.788268 0.464832 11.00000 -1.20000 H24B 2 0.733806 0.776719 0.365802 11.00000 -1.20000 AFIX 0 IN3 4 0.353450 0.719783 0.289024 11.00000 0.03321 0.02336 = 0.00924 0.00134 0.00064 0.00278 CL31 3 0.355665 0.613556 0.388465 11.00000 0.07332 0.02941 = 0.01254 0.00836 -0.00205 -0.00460 CL32 3 0.437737 0.794093 0.360349 11.00000 0.04987 0.05082 = 0.02824 -0.00289 -0.00342 -0.01696 CL33 3 0.270116 0.789732 0.337020 11.00000 0.05053 0.05777 = 0.02088 0.00609 0.00822 0.02583 PART 1 O21 5 0.440764 0.564005 0.051775 21.00000 0.07458 0.04296 = 0.05554 -0.00911 0.01132 -0.00858 PART 0 O31 5 0.347093 0.777705 0.146372 11.00000 0.04527 0.03345 = 0.01546 0.00471 0.00584 0.01053 O32 5 0.279102 0.661304 0.183327 11.00000 0.05574 0.04930 = 0.02072 0.00947 -0.01266 -0.01079 O33 5 0.218714 0.530264 0.089554 11.00000 0.07458 0.04296 = 0.05554 -0.00911 0.01132 -0.00858 O34 5 0.326007 0.478841 0.016472 11.00000 0.07458 0.04296 = 0.05554 -0.00911 0.01132 -0.00858 PART 2 O36 5 0.468192 0.517685 0.119349 -21.00000 0.07458 0.04296 = 0.05554 -0.00911 0.01132 -0.00858 PART 0 O37 5 0.420242 0.666703 0.199514 11.00000 0.05993 0.04177 = 0.02753 0.00579 0.01372 0.01432 C25 1 0.288884 0.765625 0.088927 11.00000 0.05944 0.05702 = 0.03158 0.01395 -0.00131 0.00603 AFIX 23 H25A 2 0.291877 0.782104 0.023209 11.00000 -1.20000 H25B 2 0.257100 0.796196 0.113739 11.00000 -1.20000 AFIX 0 C26 1 0.268827 0.687685 0.086514 11.00000 0.05944 0.05702 = 0.03158 0.01395 -0.00131 0.00603 AFIX 23 H26A 2 0.224564 0.683800 0.060652 11.00000 -1.20000 H26B 2 0.293087 0.658275 0.045917 11.00000 -1.20000 AFIX 0 C27 1 0.230701 0.617102 0.214382 11.00000 0.03967 0.04861 = 0.04638 -0.00666 -0.00084 0.00200 AFIX 23 H27A 2 0.189974 0.634690 0.183635 11.00000 -1.20000 H27B 2 0.231801 0.621643 0.284100 11.00000 -1.20000 AFIX 0 C28 1 0.239569 0.538707 0.188605 11.00000 0.03967 0.04861 = 0.04638 -0.00666 -0.00084 0.00200 AFIX 23 H28A 2 0.283749 0.525201 0.202501 11.00000 -1.20000 H28B 2 0.215675 0.506105 0.226070 11.00000 -1.20000 AFIX 0 PART 1 C29 1 0.229767 0.458023 0.053858 11.00000 0.03967 0.04861 = 0.04638 -0.00666 -0.00084 0.00200 AFIX 23 H29A 2 0.189945 0.433032 0.033258 11.00000 -1.20000 H29B 2 0.253272 0.428072 0.104697 11.00000 -1.20000 AFIX 0 C30 1 0.264382 0.464550 -0.025587 11.00000 0.03967 0.04861 = 0.04638 -0.00666 -0.00084 0.00200 AFIX 23 H30A 2 0.262134 0.418328 -0.062967 11.00000 -1.20000 H30B 2 0.248362 0.505558 -0.067895 11.00000 -1.20000 AFIX 0 C31 1 0.357557 0.507491 -0.057554 21.00000 0.03967 0.04861 = 0.04638 -0.00666 -0.00084 0.00200 AFIX 23 H31A 2 0.342911 0.557938 -0.075001 21.00000 -1.20000 H31B 2 0.350030 0.475825 -0.114747 21.00000 -1.20000 AFIX 0 C32 1 0.425113 0.508452 -0.019519 21.00000 0.03967 0.04861 = 0.04638 -0.00666 -0.00084 0.00200 AFIX 23 H32A 2 0.437041 0.459564 0.008026 21.00000 -1.20000 H32B 2 0.449196 0.517142 -0.072765 21.00000 -1.20000 AFIX 0 PART 2 C33 1 0.386914 0.458458 0.007441 -21.00000 0.03967 0.04861 = 0.04638 -0.00666 -0.00084 0.00200 AFIX 23 H33A 2 0.396694 0.490449 -0.045033 -21.00000 -1.20000 H33B 2 0.381653 0.408551 -0.020690 -21.00000 -1.20000 AFIX 0 C34 1 0.446969 0.452697 0.068408 -21.00000 0.03967 0.04861 = 0.04638 -0.00666 -0.00084 0.00200 AFIX 23 H34A 2 0.444129 0.412656 0.115009 -21.00000 -1.20000 H34B 2 0.478468 0.437906 0.028059 -21.00000 -1.20000 AFIX 0 PART 1 C35 1 0.431655 0.544883 0.146631 21.00000 0.03967 0.04861 = 0.04638 -0.00666 -0.00084 0.00200 AFIX 23 H35A 2 0.451573 0.496652 0.162620 21.00000 -1.20000 H35B 2 0.386835 0.538789 0.148619 21.00000 -1.20000 AFIX 0 PART 0 C36 1 0.456588 0.600070 0.221981 11.00000 0.03967 0.04861 = 0.04638 -0.00666 -0.00084 0.00200 PART 1 AFIX 23 H36A 2 0.451475 0.581751 0.286160 21.00000 -1.20000 H36B 2 0.500945 0.609671 0.219617 21.00000 -1.20000 AFIX 23 PART 2 H36C 2 0.470206 0.603331 0.291257 -21.00000 -1.20000 H36D 2 0.494255 0.607654 0.191475 -21.00000 -1.20000 AFIX 0 C37 1 0.441146 0.521828 0.205253 -21.00000 0.03967 0.04861 = 0.04638 -0.00666 -0.00084 0.00200 AFIX 23 H37A 2 0.461675 0.489193 0.255808 -21.00000 -1.20000 H37B 2 0.396095 0.512598 0.195355 -21.00000 -1.20000 AFIX 0 C38 1 0.421363 0.696054 0.103253 -21.00000 0.05944 0.05702 = 0.03158 0.01395 -0.00131 0.00603 AFIX 23 H38A 2 0.388395 0.674285 0.056920 -21.00000 -1.20000 H38B 2 0.461917 0.688220 0.081072 -21.00000 -1.20000 AFIX 0 C39 1 0.409795 0.775291 0.120625 -21.00000 0.05944 0.05702 = 0.03158 0.01395 -0.00131 0.00603 AFIX 23 H39A 2 0.440057 0.794560 0.173007 -21.00000 -1.20000 H39B 2 0.412574 0.804816 0.062695 -21.00000 -1.20000 AFIX 0 PART 1 C40 1 0.442624 0.717998 0.131891 21.00000 0.05944 0.05702 = 0.03158 0.01395 -0.00131 0.00603 AFIX 23 H40A 2 0.471701 0.753740 0.166364 21.00000 -1.20000 H40B 2 0.464733 0.690506 0.086551 21.00000 -1.20000 AFIX 0 C41 1 0.389726 0.757106 0.080320 21.00000 0.05944 0.05702 = 0.03158 0.01395 -0.00131 0.00603 AFIX 23 H41A 2 0.404134 0.801833 0.049940 21.00000 -1.20000 H41B 2 0.368463 0.724978 0.029805 21.00000 -1.20000 AFIX 0 HKLF 4 REM a in P2(1)/c REM wR2 = 0.2255, GooF = S = 1.057, Restrained GooF = 1.059 for all data REM R1 = 0.0774 for 4347 Fo > 4sig(Fo) and 0.1589 for all 9802 data REM 452 parameters refined using 54 restraints END WGHT 0.0837 40.5012 REM Highest difference peak 1.427, deepest hole -1.637, 1-sigma level 0.174 Q1 1 0.7184 0.7074 0.6302 11.00000 0.05 1.43 Q2 1 0.9811 0.7197 0.9474 11.00000 0.05 1.26 Q3 1 0.2427 0.5274 0.0204 11.00000 0.05 1.25 Q4 1 0.6455 0.7150 0.6085 11.00000 0.05 1.22 Q5 1 0.6542 0.6920 0.6106 11.00000 0.05 1.22 Q6 1 0.3175 0.7207 0.2684 11.00000 0.05 1.21 Q7 1 0.6804 0.6771 0.6185 11.00000 0.05 1.21 Q8 1 0.5784 0.7742 0.6506 11.00000 0.05 1.15 Q9 1 1.0595 0.7194 0.9630 11.00000 0.05 1.08 Q10 1 0.3607 0.7735 0.2853 11.00000 0.05 1.06 Q11 1 0.3803 0.7025 0.2826 11.00000 0.05 1.01 Q12 1 1.0040 0.6839 0.9552 11.00000 0.05 1.00 Q13 1 0.3929 0.7211 0.2913 11.00000 0.05 0.96 Q14 1 1.0394 0.6982 0.9356 11.00000 0.05 0.88 Q15 1 1.0391 0.7344 0.9208 11.00000 0.05 0.88 Q16 1 0.3211 0.6336 0.3690 11.00000 0.05 0.87 Q17 1 0.9159 0.5399 0.6779 11.00000 0.05 0.86 Q18 1 1.1009 0.5658 0.7195 11.00000 0.05 0.85 Q19 1 0.8784 0.5392 0.7649 11.00000 0.05 0.81 Q20 1 0.5833 0.5386 0.3507 11.00000 0.05 0.80 Q21 1 1.0935 0.5471 0.8038 11.00000 0.05 0.80 ; _shelx_res_checksum 44164 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group In1 In 1.01889(4) 0.72068(5) 0.95217(6) 0.0252(3) Uani 1 1 d . . . . . Cl11 Cl 1.01533(17) 0.61413(17) 1.0509(2) 0.0368(9) Uani 1 1 d . . . . . Cl12 Cl 1.1030(2) 0.7921(2) 1.0303(2) 0.0589(12) Uani 1 1 d . . . . . Cl13 Cl 0.9328(2) 0.7897(2) 0.9920(3) 0.0674(14) Uani 1 1 d . . . . . O11 O 1.0221(4) 0.7791(4) 0.8126(5) 0.028(2) Uani 1 1 d . . . . . O12 O 0.9495(4) 0.6653(5) 0.8353(6) 0.046(3) Uani 1 1 d . . . . . O13 O 0.8979(5) 0.5353(5) 0.7157(7) 0.0593(13) Uani 1 1 d . . . A 1 O14 O 1.0240(5) 0.4697(5) 0.6957(7) 0.0593(13) Uani 1 1 d . . . . . O15 O 1.1428(5) 0.5235(5) 0.7892(7) 0.0593(13) Uani 1 1 d . . . . . O16 O 1.0885(4) 0.6620(5) 0.8732(6) 0.035(2) Uani 1 1 d . . . . . C1 C 0.9648(6) 0.7729(7) 0.7496(8) 0.037(4) Uani 1 1 d . . . . . H1A H 0.970482 0.793357 0.686681 0.044 Uiso 1 1 calc R U . . . H1B H 0.932827 0.802665 0.775159 0.044 Uiso 1 1 calc R U . . . C2 C 0.9433(7) 0.6962(8) 0.7377(9) 0.049(4) Uani 1 1 d . . . . . H2A H 0.969079 0.668192 0.697841 0.059 Uiso 1 1 calc R U . . . H2B H 0.899819 0.694405 0.707452 0.059 Uiso 1 1 calc R U . . . C3 C 0.9054(7) 0.6101(8) 0.8524(12) 0.0642(17) Uani 1 1 d D . . . . H3A H 0.905841 0.605162 0.921933 0.077 Uiso 1 1 calc R U . . . H3B H 0.863750 0.627594 0.825493 0.077 Uiso 1 1 calc R U . . . C4 C 0.9145(7) 0.5393(8) 0.8144(11) 0.0642(17) Uani 1 1 d D . . . . H4A H 0.958593 0.525631 0.830020 0.077 Uiso 1 1 calc R U . A 1 H4B H 0.889918 0.502826 0.845193 0.077 Uiso 1 1 calc R U . A 1 C5 C 0.9161(7) 0.4677(9) 0.6645(12) 0.0642(17) Uani 1 1 d D . . . . H5A H 0.919687 0.425721 0.709431 0.077 Uiso 1 1 calc R U . A 1 H5B H 0.882675 0.455995 0.612442 0.077 Uiso 1 1 calc R U . A 1 C6 C 0.9710(7) 0.4741(9) 0.6264(12) 0.0642(17) Uani 1 1 d D . . . . H6A H 0.971433 0.521930 0.592900 0.077 Uiso 1 1 calc R U . . . H6B H 0.973053 0.434511 0.578945 0.077 Uiso 1 1 calc R U . . . C7 C 1.0809(7) 0.4650(9) 0.6626(11) 0.0642(17) Uani 1 1 d D . . . . H7A H 1.088271 0.510657 0.627541 0.077 Uiso 1 1 calc R U . . . H7B H 1.080591 0.423032 0.618036 0.077 Uiso 1 1 calc R U . . . C8 C 1.1295(7) 0.4553(9) 0.7396(11) 0.0642(17) Uani 1 1 d D . . . . H8A H 1.167008 0.437353 0.714774 0.077 Uiso 1 1 calc R U . . . H8B H 1.117159 0.417776 0.784086 0.077 Uiso 1 1 calc R U . . . C9 C 1.1129(7) 0.5324(8) 0.8722(12) 0.0642(17) Uani 1 1 d D . . . . H9A H 1.067527 0.529240 0.854944 0.077 Uiso 1 1 calc R U . . . H9B H 1.126064 0.492892 0.918688 0.077 Uiso 1 1 calc R U . . . C10 C 1.1295(7) 0.6030(8) 0.9130(12) 0.0642(17) Uani 1 1 d D . . . . H10A H 1.172251 0.614767 0.902251 0.077 Uiso 1 1 calc R U . . . H10B H 1.128747 0.600527 0.982470 0.077 Uiso 1 1 calc R U . . . C11 C 1.0966(6) 0.6870(8) 0.7795(9) 0.042(4) Uani 1 1 d . . . . . H11A H 1.070238 0.658093 0.730710 0.050 Uiso 1 1 calc R U . . . H11B H 1.140202 0.681035 0.768962 0.050 Uiso 1 1 calc R U . . . C12 C 1.0793(6) 0.7642(7) 0.7732(9) 0.031(3) Uani 1 1 d . . . . . H12A H 1.074095 0.779579 0.705640 0.038 Uiso 1 1 calc R U . . . H12B H 1.112967 0.794068 0.807758 0.038 Uiso 1 1 calc R U . . . In2 In 0.68493(4) 0.72527(4) 0.61912(6) 0.0217(2) Uani 1 1 d . . . . . Cl21 Cl 0.67333(17) 0.61940(17) 0.7148(2) 0.0364(8) Uani 1 1 d . . . . . Cl22 Cl 0.77890(17) 0.7801(2) 0.6924(2) 0.0465(10) Uani 1 1 d . . . . . Cl23 Cl 0.61366(19) 0.8114(2) 0.6715(3) 0.0618(13) Uani 1 1 d . . . . . O1 O 0.6870(3) 0.7815(4) 0.4779(5) 0.0245(19) Uani 1 1 d . . . . . O22 O 0.6042(4) 0.6827(6) 0.5126(6) 0.055(3) Uani 1 1 d . . . . . O23 O 0.5493(5) 0.5475(5) 0.4054(7) 0.0593(13) Uani 1 1 d . . . . . O24 O 0.6658(5) 0.4721(5) 0.3720(8) 0.0593(13) Uani 1 1 d . . . . . O25 O 0.7940(5) 0.5189(5) 0.4491(7) 0.0593(13) Uani 1 1 d . . . . . O26 O 0.7451(4) 0.6563(5) 0.5313(6) 0.037(2) Uani 1 1 d . . . . . C13 C 0.6274(6) 0.7809(8) 0.4190(9) 0.0435(19) Uani 1 1 d . . . . . H13A H 0.632638 0.797057 0.353910 0.052 Uiso 1 1 calc R U . . . H13B H 0.599631 0.816419 0.444898 0.052 Uiso 1 1 calc R U . . . C14 C 0.5985(7) 0.7068(8) 0.4143(9) 0.0435(19) Uani 1 1 d . . . . . H14A H 0.554648 0.709500 0.386058 0.052 Uiso 1 1 calc R U . . . H14B H 0.620515 0.672685 0.375889 0.052 Uiso 1 1 calc R U . . . C15 C 0.5595(7) 0.6295(8) 0.5351(11) 0.053(4) Uani 1 1 d . . . . . H15A H 0.517994 0.644025 0.503703 0.063 Uiso 1 1 calc R U . . . H15B H 0.558485 0.629297 0.604586 0.063 Uiso 1 1 calc R U . . . C16 C 0.5739(6) 0.5546(9) 0.5038(9) 0.049(4) Uani 1 1 d . . . . . H16A H 0.619161 0.546868 0.512356 0.059 Uiso 1 1 calc R U . . . H16B H 0.555175 0.517267 0.542030 0.059 Uiso 1 1 calc R U . . . C17 C 0.5585(7) 0.4762(8) 0.3639(11) 0.054(4) Uani 1 1 d . . . . . H17A H 0.566922 0.439508 0.415625 0.065 Uiso 1 1 calc R U . . . H17B H 0.519902 0.461471 0.323738 0.065 Uiso 1 1 calc R U . . . C18 C 0.6077(7) 0.4746(8) 0.3079(9) 0.046(4) Uani 1 1 d . . . . . H18A H 0.606303 0.519025 0.267216 0.055 Uiso 1 1 calc R U . . . H18B H 0.603899 0.430551 0.266240 0.055 Uiso 1 1 calc R U . . . C19 C 0.7168(8) 0.4634(8) 0.3255(10) 0.057(5) Uani 1 1 d . . . . . H19A H 0.722369 0.507851 0.287214 0.068 Uiso 1 1 calc R U . . . H19B H 0.710437 0.420648 0.281866 0.068 Uiso 1 1 calc R U . . . C20 C 0.7740(7) 0.4510(8) 0.3972(12) 0.059(5) Uani 1 1 d . . . . . H20A H 0.765138 0.412658 0.443097 0.071 Uiso 1 1 calc R U . . . H20B H 0.807859 0.432781 0.363573 0.071 Uiso 1 1 calc R U . . . C21 C 0.7717(6) 0.5268(7) 0.5380(9) 0.037(3) Uani 1 1 d . . . . . H21A H 0.790858 0.489478 0.583555 0.045 Uiso 1 1 calc R U . . . H21B H 0.726328 0.519863 0.530044 0.045 Uiso 1 1 calc R U . . . C22 C 0.7879(5) 0.6020(6) 0.5737(8) 0.025(3) Uani 1 1 d . . . . . H22A H 0.788452 0.602865 0.643543 0.029 Uiso 1 1 calc R U . . . H22B H 0.829823 0.614480 0.559851 0.029 Uiso 1 1 calc R U . . . C23 C 0.7542(7) 0.6816(8) 0.4376(9) 0.0435(19) Uani 1 1 d . . . . . H23A H 0.726162 0.654979 0.388417 0.052 Uiso 1 1 calc R U . . . H23B H 0.797288 0.672462 0.426463 0.052 Uiso 1 1 calc R U . . . C24 C 0.7407(6) 0.7612(8) 0.4333(9) 0.0435(19) Uani 1 1 d . . . . . H24A H 0.777087 0.788268 0.464832 0.052 Uiso 1 1 calc R U . . . H24B H 0.733806 0.776719 0.365802 0.052 Uiso 1 1 calc R U . . . In3 In 0.35345(4) 0.71978(4) 0.28902(5) 0.0221(3) Uani 1 1 d . . . . . Cl31 Cl 0.35567(17) 0.61356(17) 0.3885(2) 0.0391(9) Uani 1 1 d . . . . . Cl32 Cl 0.43774(16) 0.7941(2) 0.3603(2) 0.0438(9) Uani 1 1 d . . . . . Cl33 Cl 0.27012(16) 0.7897(2) 0.3370(2) 0.0428(9) Uani 1 1 d . . . . . O21 O 0.4408(8) 0.5640(8) 0.0518(11) 0.0575(18) Uani 0.626(8) 1 d D . P B 1 O31 O 0.3471(4) 0.7777(4) 0.1464(5) 0.031(2) Uani 1 1 d D . . . . O32 O 0.2791(4) 0.6613(5) 0.1833(6) 0.044(2) Uani 1 1 d . . . . . O33 O 0.2187(5) 0.5303(5) 0.0896(7) 0.0575(18) Uani 1 1 d . . . . . O34 O 0.3260(5) 0.4788(5) 0.0165(7) 0.0575(18) Uani 1 1 d D . . . . O36 O 0.4682(13) 0.5177(14) 0.1193(18) 0.0575(18) Uani 0.374(8) 1 d D . P B 2 O37 O 0.4202(4) 0.6667(5) 0.1995(6) 0.042(2) Uani 1 1 d D . . . . C25 C 0.2889(7) 0.7656(8) 0.0889(10) 0.050(2) Uani 1 1 d . . . . . H25A H 0.291877 0.782104 0.023209 0.060 Uiso 1 1 calc R U . . . H25B H 0.257100 0.796196 0.113739 0.060 Uiso 1 1 calc R U . . . C26 C 0.2688(7) 0.6877(8) 0.0865(10) 0.050(2) Uani 1 1 d . . . . . H26A H 0.224564 0.683800 0.060652 0.060 Uiso 1 1 calc R U . . . H26B H 0.293087 0.658275 0.045917 0.060 Uiso 1 1 calc R U . . . C27 C 0.2307(6) 0.6171(8) 0.2144(10) 0.0455(15) Uani 1 1 d . . . . . H27A H 0.189974 0.634690 0.183635 0.055 Uiso 1 1 calc R U . . . H27B H 0.231801 0.621643 0.284100 0.055 Uiso 1 1 calc R U . . . C28 C 0.2396(6) 0.5387(8) 0.1886(10) 0.0455(15) Uani 1 1 d . . . . . H28A H 0.283749 0.525201 0.202501 0.055 Uiso 1 1 calc R U . . . H28B H 0.215675 0.506105 0.226070 0.055 Uiso 1 1 calc R U . . . C29 C 0.2298(6) 0.4580(8) 0.0539(9) 0.0455(15) Uani 1 1 d D . . C 1 H29A H 0.189945 0.433032 0.033258 0.055 Uiso 1 1 calc R U . C 1 H29B H 0.253272 0.428072 0.104697 0.055 Uiso 1 1 calc R U . C 1 C30 C 0.2644(5) 0.4646(8) -0.0256(9) 0.0455(15) Uani 1 1 d D . . C 1 H30A H 0.262134 0.418328 -0.062967 0.055 Uiso 1 1 calc R U . C 1 H30B H 0.248362 0.505558 -0.067895 0.055 Uiso 1 1 calc R U . C 1 C31 C 0.3576(8) 0.5075(12) -0.0576(13) 0.0455(15) Uani 0.626(8) 1 d D . P B 1 H31A H 0.342911 0.557938 -0.075001 0.055 Uiso 0.626(8) 1 calc R U P B 1 H31B H 0.350030 0.475825 -0.114747 0.055 Uiso 0.626(8) 1 calc R U P B 1 C32 C 0.4251(8) 0.5085(11) -0.0195(15) 0.0455(15) Uani 0.626(8) 1 d D . P B 1 H32A H 0.437041 0.459564 0.008026 0.055 Uiso 0.626(8) 1 calc R U P B 1 H32B H 0.449196 0.517142 -0.072765 0.055 Uiso 0.626(8) 1 calc R U P B 1 C33 C 0.3869(9) 0.458(2) 0.007(2) 0.0455(15) Uani 0.374(8) 1 d D . P B 2 H33A H 0.396694 0.490449 -0.045033 0.055 Uiso 0.374(8) 1 calc R U P B 2 H33B H 0.381653 0.408551 -0.020690 0.055 Uiso 0.374(8) 1 calc R U P B 2 C34 C 0.4470(13) 0.4527(16) 0.068(2) 0.0455(15) Uani 0.374(8) 1 d D . P B 2 H34A H 0.444129 0.412656 0.115009 0.055 Uiso 0.374(8) 1 calc R U P B 2 H34B H 0.478468 0.437906 0.028059 0.055 Uiso 0.374(8) 1 calc R U P B 2 C35 C 0.4317(10) 0.5449(11) 0.1466(12) 0.0455(15) Uani 0.626(8) 1 d D . P B 1 H35A H 0.451573 0.496652 0.162620 0.055 Uiso 0.626(8) 1 calc R U P B 1 H35B H 0.386835 0.538789 0.148619 0.055 Uiso 0.626(8) 1 calc R U P B 1 C36 C 0.4566(6) 0.6001(7) 0.2220(10) 0.0455(15) Uani 1 1 d D . . . . H36A H 0.451475 0.581751 0.286160 0.055 Uiso 0.626(8) 1 calc R U P B 1 H36B H 0.500945 0.609671 0.219617 0.055 Uiso 0.626(8) 1 calc R U P B 1 H36C H 0.470206 0.603331 0.291257 0.055 Uiso 0.374(8) 1 calc R U P B 2 H36D H 0.494255 0.607654 0.191475 0.055 Uiso 0.374(8) 1 calc R U P B 2 C37 C 0.4411(17) 0.5218(12) 0.205(2) 0.0455(15) Uani 0.374(8) 1 d D . P B 2 H37A H 0.461675 0.489193 0.255808 0.055 Uiso 0.374(8) 1 calc R U P B 2 H37B H 0.396095 0.512598 0.195355 0.055 Uiso 0.374(8) 1 calc R U P B 2 C38 C 0.421(2) 0.6961(17) 0.1033(16) 0.050(2) Uani 0.374(8) 1 d D . P B 2 H38A H 0.388395 0.674285 0.056920 0.060 Uiso 0.374(8) 1 calc R U P B 2 H38B H 0.461917 0.688220 0.081072 0.060 Uiso 0.374(8) 1 calc R U P B 2 C39 C 0.4098(11) 0.7753(18) 0.121(3) 0.050(2) Uani 0.374(8) 1 d D . P B 2 H39A H 0.440057 0.794560 0.173007 0.060 Uiso 0.374(8) 1 calc R U P B 2 H39B H 0.412574 0.804816 0.062695 0.060 Uiso 0.374(8) 1 calc R U P B 2 C40 C 0.4426(9) 0.7180(12) 0.1319(15) 0.050(2) Uani 0.626(8) 1 d D . P B 1 H40A H 0.471701 0.753740 0.166364 0.060 Uiso 0.626(8) 1 calc R U P B 1 H40B H 0.464733 0.690506 0.086551 0.060 Uiso 0.626(8) 1 calc R U P B 1 C41 C 0.3897(9) 0.7571(14) 0.0803(13) 0.050(2) Uani 0.626(8) 1 d D . P B 1 H41A H 0.404134 0.801833 0.049940 0.060 Uiso 0.626(8) 1 calc R U P B 1 H41B H 0.368463 0.724978 0.029805 0.060 Uiso 0.626(8) 1 calc R U P B 1 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 0.0411(6) 0.0243(5) 0.0105(4) 0.0018(3) 0.0042(4) 0.0092(4) Cl11 0.068(2) 0.0277(18) 0.0164(16) 0.0078(13) 0.0102(16) 0.0060(17) Cl12 0.096(3) 0.057(2) 0.0206(18) -0.0028(17) -0.005(2) -0.031(2) Cl13 0.101(4) 0.068(3) 0.040(2) 0.024(2) 0.038(2) 0.058(3) O11 0.052(6) 0.028(5) 0.005(4) -0.001(3) 0.006(4) 0.005(4) O12 0.051(6) 0.056(6) 0.027(5) 0.016(5) -0.012(5) -0.019(5) O13 0.069(3) 0.040(2) 0.062(3) -0.013(2) -0.015(3) 0.002(2) O14 0.069(3) 0.040(2) 0.062(3) -0.013(2) -0.015(3) 0.002(2) O15 0.069(3) 0.040(2) 0.062(3) -0.013(2) -0.015(3) 0.002(2) O16 0.041(6) 0.047(6) 0.019(5) 0.011(4) 0.012(4) 0.019(5) C1 0.054(9) 0.046(9) 0.011(6) 0.008(6) 0.003(6) 0.023(7) C2 0.061(10) 0.062(11) 0.020(7) 0.008(7) -0.012(7) 0.009(8) C3 0.059(4) 0.050(3) 0.077(4) -0.003(3) -0.014(3) 0.005(3) C4 0.059(4) 0.050(3) 0.077(4) -0.003(3) -0.014(3) 0.005(3) C5 0.059(4) 0.050(3) 0.077(4) -0.003(3) -0.014(3) 0.005(3) C6 0.059(4) 0.050(3) 0.077(4) -0.003(3) -0.014(3) 0.005(3) C7 0.059(4) 0.050(3) 0.077(4) -0.003(3) -0.014(3) 0.005(3) C8 0.059(4) 0.050(3) 0.077(4) -0.003(3) -0.014(3) 0.005(3) C9 0.059(4) 0.050(3) 0.077(4) -0.003(3) -0.014(3) 0.005(3) C10 0.059(4) 0.050(3) 0.077(4) -0.003(3) -0.014(3) 0.005(3) C11 0.035(8) 0.067(10) 0.026(7) 0.000(7) 0.015(6) 0.008(7) C12 0.033(8) 0.034(7) 0.029(7) 0.000(6) 0.008(6) -0.006(6) In2 0.0280(5) 0.0256(5) 0.0108(4) 0.0006(4) 0.0002(4) 0.0042(4) Cl21 0.064(2) 0.0279(17) 0.0162(16) 0.0025(13) 0.0011(16) -0.0019(16) Cl22 0.051(2) 0.060(2) 0.0263(18) -0.0038(16) -0.0047(17) -0.0220(19) Cl23 0.075(3) 0.085(3) 0.029(2) 0.015(2) 0.022(2) 0.048(2) O1 0.025(5) 0.036(5) 0.014(4) 0.004(4) 0.006(4) 0.002(4) O22 0.041(6) 0.098(9) 0.020(5) 0.015(5) -0.017(4) -0.038(6) O23 0.069(3) 0.040(2) 0.062(3) -0.013(2) -0.015(3) 0.002(2) O24 0.069(3) 0.040(2) 0.062(3) -0.013(2) -0.015(3) 0.002(2) O25 0.069(3) 0.040(2) 0.062(3) -0.013(2) -0.015(3) 0.002(2) O26 0.062(6) 0.033(5) 0.016(4) 0.004(4) 0.001(4) 0.019(5) C13 0.047(5) 0.062(5) 0.020(3) 0.012(4) -0.002(3) 0.005(4) C14 0.047(5) 0.062(5) 0.020(3) 0.012(4) -0.002(3) 0.005(4) C15 0.054(10) 0.052(10) 0.051(10) -0.006(8) 0.002(8) -0.009(8) C16 0.032(8) 0.077(12) 0.032(8) -0.009(8) -0.021(7) 0.001(8) C17 0.048(10) 0.058(10) 0.048(10) -0.001(8) -0.020(8) 0.004(8) C18 0.073(11) 0.046(9) 0.015(7) -0.014(6) -0.008(7) -0.009(8) C19 0.093(14) 0.041(9) 0.035(9) -0.003(7) 0.004(9) 0.018(9) C20 0.066(12) 0.034(8) 0.083(12) -0.025(9) 0.033(10) -0.005(8) C21 0.033(8) 0.042(8) 0.037(8) -0.001(7) 0.003(6) 0.016(6) C22 0.023(7) 0.031(7) 0.020(6) 0.006(5) 0.003(5) 0.009(5) C23 0.047(5) 0.062(5) 0.020(3) 0.012(4) -0.002(3) 0.005(4) C24 0.047(5) 0.062(5) 0.020(3) 0.012(4) -0.002(3) 0.005(4) In3 0.0332(6) 0.0234(5) 0.0092(4) 0.0013(3) 0.0006(4) 0.0028(4) Cl31 0.073(3) 0.0294(18) 0.0125(15) 0.0084(13) -0.0020(16) -0.0046(17) Cl32 0.050(2) 0.051(2) 0.0282(18) -0.0029(16) -0.0034(17) -0.0170(18) Cl33 0.051(2) 0.058(2) 0.0209(17) 0.0061(16) 0.0082(16) 0.0258(19) O21 0.075(5) 0.043(4) 0.056(4) -0.009(3) 0.011(4) -0.009(4) O31 0.045(6) 0.033(5) 0.015(4) 0.005(4) 0.006(4) 0.011(4) O32 0.056(6) 0.049(6) 0.021(5) 0.009(4) -0.013(5) -0.011(5) O33 0.075(5) 0.043(4) 0.056(4) -0.009(3) 0.011(4) -0.009(4) O34 0.075(5) 0.043(4) 0.056(4) -0.009(3) 0.011(4) -0.009(4) O36 0.075(5) 0.043(4) 0.056(4) -0.009(3) 0.011(4) -0.009(4) O37 0.060(7) 0.042(6) 0.028(5) 0.006(4) 0.014(5) 0.014(5) C25 0.059(6) 0.057(6) 0.032(5) 0.014(5) -0.001(5) 0.006(5) C26 0.059(6) 0.057(6) 0.032(5) 0.014(5) -0.001(5) 0.006(5) C27 0.040(3) 0.049(4) 0.046(4) -0.007(3) -0.001(3) 0.002(3) C28 0.040(3) 0.049(4) 0.046(4) -0.007(3) -0.001(3) 0.002(3) C29 0.040(3) 0.049(4) 0.046(4) -0.007(3) -0.001(3) 0.002(3) C30 0.040(3) 0.049(4) 0.046(4) -0.007(3) -0.001(3) 0.002(3) C31 0.040(3) 0.049(4) 0.046(4) -0.007(3) -0.001(3) 0.002(3) C32 0.040(3) 0.049(4) 0.046(4) -0.007(3) -0.001(3) 0.002(3) C33 0.040(3) 0.049(4) 0.046(4) -0.007(3) -0.001(3) 0.002(3) C34 0.040(3) 0.049(4) 0.046(4) -0.007(3) -0.001(3) 0.002(3) C35 0.040(3) 0.049(4) 0.046(4) -0.007(3) -0.001(3) 0.002(3) C36 0.040(3) 0.049(4) 0.046(4) -0.007(3) -0.001(3) 0.002(3) C37 0.040(3) 0.049(4) 0.046(4) -0.007(3) -0.001(3) 0.002(3) C38 0.059(6) 0.057(6) 0.032(5) 0.014(5) -0.001(5) 0.006(5) C39 0.059(6) 0.057(6) 0.032(5) 0.014(5) -0.001(5) 0.006(5) C40 0.059(6) 0.057(6) 0.032(5) 0.014(5) -0.001(5) 0.006(5) C41 0.059(6) 0.057(6) 0.032(5) 0.014(5) -0.001(5) 0.006(5) 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 O11 In1 O16 71.7(3) . . ? O11 In1 O12 70.7(3) . . ? O16 In1 O12 82.0(3) . . ? O11 In1 Cl13 94.6(2) . . ? O16 In1 Cl13 164.3(2) . . ? O12 In1 Cl13 86.3(3) . . ? O11 In1 Cl11 154.2(2) . . ? O16 In1 Cl11 89.3(2) . . ? O12 In1 Cl11 90.0(2) . . ? Cl13 In1 Cl11 101.31(13) . . ? O11 In1 Cl12 92.3(2) . . ? O16 In1 Cl12 87.7(3) . . ? O12 In1 Cl12 162.2(2) . . ? Cl13 In1 Cl12 100.71(17) . . ? Cl11 In1 Cl12 104.42(13) . . ? C1 O11 C12 117.6(9) . . ? C1 O11 In1 112.5(7) . . ? C12 O11 In1 112.2(7) . . ? C3 O12 C2 116.3(11) . . ? C3 O12 In1 124.9(9) . . ? C2 O12 In1 118.2(8) . . ? C4 O13 C5 118.3(11) . . ? C7 O14 C6 117.0(12) . . ? C9 O15 C8 114.6(12) . . ? C11 O16 C10 116.2(10) . . ? C11 O16 In1 118.9(7) . . ? C10 O16 In1 124.8(8) . . ? O11 C1 C2 112.4(10) . . ? O11 C1 H1A 109.1 . . ? C2 C1 H1A 109.1 . . ? O11 C1 H1B 109.1 . . ? C2 C1 H1B 109.1 . . ? H1A C1 H1B 107.8 . . ? C1 C2 O12 105.2(10) . . ? C1 C2 H2A 110.7 . . ? O12 C2 H2A 110.7 . . ? C1 C2 H2B 110.7 . . ? O12 C2 H2B 110.7 . . ? H2A C2 H2B 108.8 . . ? C4 C3 O12 115.9(14) . . ? C4 C3 H3A 108.3 . . ? O12 C3 H3A 108.3 . . ? C4 C3 H3B 108.3 . . ? O12 C3 H3B 108.3 . . ? H3A C3 H3B 107.4 . . ? O13 C4 C3 113.3(14) . . ? O13 C4 H4A 108.9 . . ? C3 C4 H4A 108.9 . . ? O13 C4 H4B 108.9 . . ? C3 C4 H4B 108.9 . . ? H4A C4 H4B 107.7 . . ? C6 C5 O13 114.8(13) . . ? C6 C5 H5A 108.6 . . ? O13 C5 H5A 108.6 . . ? C6 C5 H5B 108.6 . . ? O13 C5 H5B 108.6 . . ? H5A C5 H5B 107.6 . . ? C5 C6 O14 113.2(14) . . ? C5 C6 H6A 108.9 . . ? O14 C6 H6A 108.9 . . ? C5 C6 H6B 108.9 . . ? O14 C6 H6B 108.9 . . ? H6A C6 H6B 107.8 . . ? O14 C7 C8 110.9(14) . . ? O14 C7 H7A 109.5 . . ? C8 C7 H7A 109.5 . . ? O14 C7 H7B 109.5 . . ? C8 C7 H7B 109.5 . . ? H7A C7 H7B 108.1 . . ? C7 C8 O15 110.4(13) . . ? C7 C8 H8A 109.6 . . ? O15 C8 H8A 109.6 . . ? C7 C8 H8B 109.6 . . ? O15 C8 H8B 109.6 . . ? H8A C8 H8B 108.1 . . ? C10 C9 O15 108.3(14) . . ? C10 C9 H9A 110.0 . . ? O15 C9 H9A 110.0 . . ? C10 C9 H9B 110.0 . . ? O15 C9 H9B 110.0 . . ? H9A C9 H9B 108.4 . . ? C9 C10 O16 113.0(13) . . ? C9 C10 H10A 109.0 . . ? O16 C10 H10A 109.0 . . ? C9 C10 H10B 109.0 . . ? O16 C10 H10B 109.0 . . ? H10A C10 H10B 107.8 . . ? O16 C11 C12 107.3(10) . . ? O16 C11 H11A 110.3 . . ? C12 C11 H11A 110.3 . . ? O16 C11 H11B 110.3 . . ? C12 C11 H11B 110.3 . . ? H11A C11 H11B 108.5 . . ? C11 C12 O11 112.6(10) . . ? C11 C12 H12A 109.1 . . ? O11 C12 H12A 109.1 . . ? C11 C12 H12B 109.1 . . ? O11 C12 H12B 109.1 . . ? H12A C12 H12B 107.8 . . ? O1 In2 O22 70.9(3) . . ? O1 In2 O26 71.5(3) . . ? O22 In2 O26 84.5(4) . . ? O1 In2 Cl21 152.5(2) . . ? O22 In2 Cl21 88.5(3) . . ? O26 In2 Cl21 89.0(2) . . ? O1 In2 Cl22 94.5(2) . . ? O22 In2 Cl22 164.8(2) . . ? O26 In2 Cl22 86.7(2) . . ? Cl21 In2 Cl22 103.80(12) . . ? O1 In2 Cl23 94.1(2) . . ? O22 In2 Cl23 87.1(3) . . ? O26 In2 Cl23 165.2(2) . . ? Cl21 In2 Cl23 103.02(13) . . ? Cl22 In2 Cl23 98.62(15) . . ? C13 O1 C24 117.4(9) . . ? C13 O1 In2 112.7(7) . . ? C24 O1 In2 112.7(6) . . ? C15 O22 C14 116.3(10) . . ? C15 O22 In2 124.3(8) . . ? C14 O22 In2 119.3(8) . . ? C16 O23 C17 115.0(11) . . ? C19 O24 C18 113.3(11) . . ? C21 O25 C20 114.5(11) . . ? C22 O26 C23 116.1(9) . . ? C22 O26 In2 122.4(6) . . ? C23 O26 In2 119.1(7) . . ? O1 C13 C14 112.1(10) . . ? O1 C13 H13A 109.2 . . ? C14 C13 H13A 109.2 . . ? O1 C13 H13B 109.2 . . ? C14 C13 H13B 109.2 . . ? H13A C13 H13B 107.9 . . ? O22 C14 C13 104.4(11) . . ? O22 C14 H14A 110.9 . . ? C13 C14 H14A 110.9 . . ? O22 C14 H14B 110.9 . . ? C13 C14 H14B 110.9 . . ? H14A C14 H14B 108.9 . . ? O22 C15 C16 111.8(13) . . ? O22 C15 H15A 109.3 . . ? C16 C15 H15A 109.3 . . ? O22 C15 H15B 109.3 . . ? C16 C15 H15B 109.3 . . ? H15A C15 H15B 107.9 . . ? O23 C16 C15 107.9(12) . . ? O23 C16 H16A 110.1 . . ? C15 C16 H16A 110.1 . . ? O23 C16 H16B 110.1 . . ? C15 C16 H16B 110.1 . . ? H16A C16 H16B 108.4 . . ? C18 C17 O23 113.9(13) . . ? C18 C17 H17A 108.8 . . ? O23 C17 H17A 108.8 . . ? C18 C17 H17B 108.8 . . ? O23 C17 H17B 108.8 . . ? H17A C17 H17B 107.7 . . ? C17 C18 O24 108.2(11) . . ? C17 C18 H18A 110.1 . . ? O24 C18 H18A 110.1 . . ? C17 C18 H18B 110.1 . . ? O24 C18 H18B 110.1 . . ? H18A C18 H18B 108.4 . . ? O24 C19 C20 110.0(12) . . ? O24 C19 H19A 109.7 . . ? C20 C19 H19A 109.7 . . ? O24 C19 H19B 109.7 . . ? C20 C19 H19B 109.7 . . ? H19A C19 H19B 108.2 . . ? O25 C20 C19 112.0(12) . . ? O25 C20 H20A 109.2 . . ? C19 C20 H20A 109.2 . . ? O25 C20 H20B 109.2 . . ? C19 C20 H20B 109.2 . . ? H20A C20 H20B 107.9 . . ? O25 C21 C22 107.6(11) . . ? O25 C21 H21A 110.2 . . ? C22 C21 H21A 110.2 . . ? O25 C21 H21B 110.2 . . ? C22 C21 H21B 110.2 . . ? H21A C21 H21B 108.5 . . ? O26 C22 C21 112.2(10) . . ? O26 C22 H22A 109.2 . . ? C21 C22 H22A 109.2 . . ? O26 C22 H22B 109.2 . . ? C21 C22 H22B 109.2 . . ? H22A C22 H22B 107.9 . . ? O26 C23 C24 107.3(11) . . ? O26 C23 H23A 110.3 . . ? C24 C23 H23A 110.3 . . ? O26 C23 H23B 110.3 . . ? C24 C23 H23B 110.3 . . ? H23A C23 H23B 108.5 . . ? O1 C24 C23 113.5(11) . . ? O1 C24 H24A 108.9 . . ? C23 C24 H24A 108.9 . . ? O1 C24 H24B 108.9 . . ? C23 C24 H24B 108.9 . . ? H24A C24 H24B 107.7 . . ? O31 In3 O37 70.4(3) . . ? O31 In3 O32 71.4(3) . . ? O37 In3 O32 83.8(3) . . ? O31 In3 Cl31 153.7(2) . . ? O37 In3 Cl31 91.4(2) . . ? O32 In3 Cl31 88.3(2) . . ? O31 In3 Cl33 92.9(2) . . ? O37 In3 Cl33 162.6(2) . . ? O32 In3 Cl33 86.1(3) . . ? Cl31 In3 Cl33 102.45(12) . . ? O31 In3 Cl32 93.9(2) . . ? O37 In3 Cl32 87.7(3) . . ? O32 In3 Cl32 164.8(2) . . ? Cl31 In3 Cl32 104.57(12) . . ? Cl33 In3 Cl32 98.79(13) . . ? C35 O21 C32 116.3(16) . . ? C25 O31 C41 101.0(12) . . ? C25 O31 C39 129.9(18) . . ? C25 O31 In3 112.3(7) . . ? C41 O31 In3 119.2(9) . . ? C39 O31 In3 105.2(16) . . ? C27 O32 C26 116.6(11) . . ? C27 O32 In3 122.4(8) . . ? C26 O32 In3 118.1(8) . . ? C28 O33 C29 113.5(11) . . ? C30 O34 C31 106.3(11) . . ? C37 O36 C34 109(3) . . ? C36 O37 C40 116.7(12) . . ? C36 O37 C38 115.3(16) . . ? C36 O37 In3 126.9(8) . . ? C40 O37 In3 113.1(11) . . ? C38 O37 In3 117.3(16) . . ? O31 C25 C26 113.4(11) . . ? O31 C25 H25A 108.9 . . ? C26 C25 H25A 108.9 . . ? O31 C25 H25B 108.9 . . ? C26 C25 H25B 108.9 . . ? H25A C25 H25B 107.7 . . ? O32 C26 C25 106.7(12) . . ? O32 C26 H26A 110.4 . . ? C25 C26 H26A 110.4 . . ? O32 C26 H26B 110.4 . . ? C25 C26 H26B 110.4 . . ? H26A C26 H26B 108.6 . . ? O32 C27 C28 109.3(11) . . ? O32 C27 H27A 109.8 . . ? C28 C27 H27A 109.8 . . ? O32 C27 H27B 109.8 . . ? C28 C27 H27B 109.8 . . ? H27A C27 H27B 108.3 . . ? O33 C28 C27 108.1(12) . . ? O33 C28 H28A 110.1 . . ? C27 C28 H28A 110.1 . . ? O33 C28 H28B 110.1 . . ? C27 C28 H28B 110.1 . . ? H28A C28 H28B 108.4 . . ? O33 C29 C30 109.3(12) . . ? O33 C29 H29A 109.8 . . ? C30 C29 H29A 109.8 . . ? O33 C29 H29B 109.8 . . ? C30 C29 H29B 109.8 . . ? H29A C29 H29B 108.3 . . ? O34 C30 C29 104.7(11) . . ? O34 C30 H30A 110.8 . . ? C29 C30 H30A 110.8 . . ? O34 C30 H30B 110.8 . . ? C29 C30 H30B 110.8 . . ? H30A C30 H30B 108.9 . . ? O34 C31 C32 106.7(15) . . ? O34 C31 H31A 110.4 . . ? C32 C31 H31A 110.4 . . ? O34 C31 H31B 110.4 . . ? C32 C31 H31B 110.4 . . ? H31A C31 H31B 108.6 . . ? O21 C32 C31 113.0(17) . . ? O21 C32 H32A 109.0 . . ? C31 C32 H32A 109.0 . . ? O21 C32 H32B 109.0 . . ? C31 C32 H32B 109.0 . . ? H32A C32 H32B 107.8 . . ? O34 C33 C34 138(3) . . ? O34 C33 H33A 102.6 . . ? C34 C33 H33A 102.6 . . ? O34 C33 H33B 102.6 . . ? C34 C33 H33B 102.6 . . ? H33A C33 H33B 104.9 . . ? O36 C34 C33 116(3) . . ? O36 C34 H34A 108.2 . . ? C33 C34 H34A 108.2 . . ? O36 C34 H34B 108.2 . . ? C33 C34 H34B 108.2 . . ? H34A C34 H34B 107.4 . . ? O21 C35 C36 115.0(16) . . ? O21 C35 H35A 108.5 . . ? C36 C35 H35A 108.5 . . ? O21 C35 H35B 108.5 . . ? C36 C35 H35B 108.5 . . ? H35A C35 H35B 107.5 . . ? O37 C36 C37 131.2(19) . . ? O37 C36 C35 105.1(13) . . ? O37 C36 H36A 110.7 . . ? C35 C36 H36A 110.7 . . ? O37 C36 H36B 110.7 . . ? C35 C36 H36B 110.7 . . ? H36A C36 H36B 108.8 . . ? O37 C36 H36C 104.5 . . ? C37 C36 H36C 104.5 . . ? O37 C36 H36D 104.5 . . ? C37 C36 H36D 104.5 . . ? H36C C36 H36D 105.6 . . ? O36 C37 C36 94.4(18) . . ? O36 C37 H37A 112.9 . . ? C36 C37 H37A 112.9 . . ? O36 C37 H37B 112.9 . . ? C36 C37 H37B 112.9 . . ? H37A C37 H37B 110.3 . . ? O37 C38 C39 100(2) . . ? O37 C38 H38A 111.8 . . ? C39 C38 H38A 111.8 . . ? O37 C38 H38B 111.8 . . ? C39 C38 H38B 111.8 . . ? H38A C38 H38B 109.5 . . ? O31 C39 C38 105(3) . . ? O31 C39 H39A 110.8 . . ? C38 C39 H39A 110.8 . . ? O31 C39 H39B 110.8 . . ? C38 C39 H39B 110.8 . . ? H39A C39 H39B 108.9 . . ? C41 C40 O37 108.9(15) . . ? C41 C40 H40A 109.9 . . ? O37 C40 H40A 109.9 . . ? C41 C40 H40B 109.9 . . ? O37 C40 H40B 109.9 . . ? H40A C40 H40B 108.3 . . ? O31 C41 C40 109.4(15) . . ? O31 C41 H41A 109.8 . . ? C40 C41 H41A 109.8 . . ? O31 C41 H41B 109.8 . . ? C40 C41 H41B 109.8 . . ? H41A C41 H41B 108.2 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag In1 O11 2.256(7) . ? In1 O16 2.271(8) . ? In1 O12 2.321(9) . ? In1 Cl13 2.390(4) . ? In1 Cl11 2.395(3) . ? In1 Cl12 2.396(4) . ? O11 C1 1.441(14) . ? O11 C12 1.462(13) . ? O12 C3 1.433(17) . ? O12 C2 1.484(14) . ? O13 C4 1.401(17) . ? O13 C5 1.507(17) . ? O14 C7 1.390(17) . ? O14 C6 1.415(17) . ? O15 C9 1.432(18) . ? O15 C8 1.435(17) . ? O16 C11 1.440(14) . ? O16 C10 1.461(16) . ? C1 C2 1.472(18) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.418(14) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.386(14) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.429(14) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.432(14) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.450(18) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? In2 O1 2.255(7) . ? In2 O22 2.298(8) . ? In2 O26 2.299(8) . ? In2 Cl21 2.386(3) . ? In2 Cl22 2.391(3) . ? In2 Cl23 2.394(4) . ? O1 C13 1.450(14) . ? O1 C24 1.454(14) . ? O22 C15 1.440(16) . ? O22 C14 1.451(14) . ? O23 C16 1.433(15) . ? O23 C17 1.446(16) . ? O24 C19 1.378(17) . ? O24 C18 1.462(15) . ? O25 C21 1.420(14) . ? O25 C20 1.471(15) . ? O26 C22 1.434(12) . ? O26 C23 1.446(14) . ? C13 C14 1.483(18) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.477(19) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.420(18) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.52(2) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.481(16) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.474(19) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? In3 O31 2.269(8) . ? In3 O37 2.274(8) . ? In3 O32 2.315(9) . ? In3 Cl31 2.385(3) . ? In3 Cl33 2.393(3) . ? In3 Cl32 2.395(3) . ? O21 C35 1.430(15) . ? O21 C32 1.437(14) . ? O31 C25 1.433(15) . ? O31 C41 1.457(15) . ? O31 C39 1.466(18) . ? O32 C27 1.443(15) . ? O32 C26 1.444(14) . ? O33 C28 1.427(16) . ? O33 C29 1.437(15) . ? O34 C33 1.404(16) . ? O34 C30 1.422(12) . ? O34 C31 1.430(14) . ? O36 C37 1.427(17) . ? O36 C34 1.428(16) . ? O37 C36 1.458(15) . ? O37 C40 1.467(15) . ? O37 C38 1.470(17) . ? C25 C26 1.48(2) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.488(18) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.445(13) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.502(16) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.475(17) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.512(15) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.471(17) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C36 H36C 0.9900 . ? C36 H36D 0.9900 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.486(17) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.466(16) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C12 O11 C1 C2 81.6(13) . . . . ? In1 O11 C1 C2 -51.1(12) . . . . ? O11 C1 C2 O12 46.7(15) . . . . ? C3 O12 C2 C1 148.4(12) . . . . ? In1 O12 C2 C1 -22.9(14) . . . . ? C2 O12 C3 C4 75.1(17) . . . . ? In1 O12 C3 C4 -114.1(14) . . . . ? C5 O13 C4 C3 169.0(13) . . . . ? O12 C3 C4 O13 -74.8(18) . . . . ? C4 O13 C5 C6 -94.7(18) . . . . ? O13 C5 C6 O14 75.4(17) . . . . ? C7 O14 C6 C5 171.1(13) . . . . ? C6 O14 C7 C8 -175.6(13) . . . . ? O14 C7 C8 O15 -76.1(18) . . . . ? C9 O15 C8 C7 96.4(16) . . . . ? C8 O15 C9 C10 -179.0(12) . . . . ? O15 C9 C10 O16 87.9(16) . . . . ? C11 O16 C10 C9 -75.4(17) . . . . ? In1 O16 C10 C9 108.9(14) . . . . ? C10 O16 C11 C12 -150.1(11) . . . . ? In1 O16 C11 C12 25.8(13) . . . . ? O16 C11 C12 O11 -44.5(14) . . . . ? C1 O11 C12 C11 -88.8(13) . . . . ? In1 O11 C12 C11 44.0(12) . . . . ? C24 O1 C13 C14 85.8(13) . . . . ? In2 O1 C13 C14 -47.7(12) . . . . ? C15 O22 C14 C13 154.7(12) . . . . ? In2 O22 C14 C13 -28.7(14) . . . . ? O1 C13 C14 O22 48.1(14) . . . . ? C14 O22 C15 C16 77.4(16) . . . . ? In2 O22 C15 C16 -99.1(13) . . . . ? C17 O23 C16 C15 -178.8(12) . . . . ? O22 C15 C16 O23 -83.9(14) . . . . ? C16 O23 C17 C18 -101.4(15) . . . . ? O23 C17 C18 O24 77.0(15) . . . . ? C19 O24 C18 C17 174.2(12) . . . . ? C18 O24 C19 C20 -172.4(11) . . . . ? C21 O25 C20 C19 95.0(15) . . . . ? O24 C19 C20 O25 -72.7(16) . . . . ? C20 O25 C21 C22 -171.6(11) . . . . ? C23 O26 C22 C21 -80.7(13) . . . . ? In2 O26 C22 C21 117.1(9) . . . . ? O25 C21 C22 O26 81.3(12) . . . . ? C22 O26 C23 C24 -142.1(11) . . . . ? In2 O26 C23 C24 20.7(14) . . . . ? C13 O1 C24 C23 -89.4(13) . . . . ? In2 O1 C24 C23 44.1(12) . . . . ? O26 C23 C24 O1 -41.2(15) . . . . ? C41 O31 C25 C26 82.2(16) . . . . ? C39 O31 C25 C26 90(2) . . . . ? In3 O31 C25 C26 -45.9(14) . . . . ? C27 O32 C26 C25 136.6(12) . . . . ? In3 O32 C26 C25 -24.7(15) . . . . ? O31 C25 C26 O32 45.4(16) . . . . ? C26 O32 C27 C28 86.1(14) . . . . ? In3 O32 C27 C28 -113.4(11) . . . . ? C29 O33 C28 C27 174.9(11) . . . . ? O32 C27 C28 O33 -77.5(14) . . . . ? C28 O33 C29 C30 -125.0(12) . . . . ? C31 O34 C30 C29 -162.8(13) . . . . ? O33 C29 C30 O34 77.1(14) . . . . ? C30 O34 C31 C32 -168.9(14) . . . . ? C35 O21 C32 C31 84(2) . . . . ? O34 C31 C32 O21 -71(2) . . . . ? C37 O36 C34 C33 84(4) . . . . ? O34 C33 C34 O36 -55(6) . . . . ? C32 O21 C35 C36 172.0(16) . . . . ? C38 O37 C36 C37 -86(3) . . . . ? In3 O37 C36 C37 85(2) . . . . ? C40 O37 C36 C35 -87.4(17) . . . . ? In3 O37 C36 C35 114.6(12) . . . . ? O21 C35 C36 O37 65(2) . . . . ? C34 O36 C37 C36 -164(2) . . . . ? O37 C36 C37 O36 96(3) . . . . ? C36 O37 C38 C39 -153(2) . . . . ? In3 O37 C38 C39 35(3) . . . . ? C25 O31 C39 C38 -70(3) . . . . ? In3 O31 C39 C38 67(3) . . . . ? O37 C38 C39 O31 -65(4) . . . . ? C36 O37 C40 C41 150.4(17) . . . . ? In3 O37 C40 C41 -49(2) . . . . ? C25 O31 C41 C40 -141.8(19) . . . . ? In3 O31 C41 C40 -18(3) . . . . ? O37 C40 C41 O31 42(3) . . . . ?