#------------------------------------------------------------------------------ #$Date: 2023-05-05 03:59:56 +0300 (Fri, 05 May 2023) $ #$Revision: 283156 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568134.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_1568134 loop_ _publ_author_name 'Ye, Christopher Z.' 'Del Rosal, Iker' 'Boreen, Michael A.' 'Ouellette, Erik T.' 'Russo, Dominic R.' 'Maron, Laurent' 'Arnold, John' 'Camp, Clément' _publ_section_title ; A versatile strategy for the formation of hydride-bridged actinide-iridium multimetallics. ; _journal_issue 4 _journal_name_full 'Chemical science' _journal_page_first 861 _journal_page_last 868 _journal_paper_doi 10.1039/d2sc04903a _journal_volume 14 _journal_year 2023 _chemical_formula_moiety 'C40 H60 Ir4 Th' _chemical_formula_sum 'C40 H60 Ir4 Th' _chemical_formula_weight 1541.72 _chemical_melting_point 444 _chemical_name_systematic Th{[(\m-H2)(H)IrCp*]2[(\m-H)3IrCp*]2} _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_date 2022-03-30 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2022-08-29 deposited with the CCDC. 2022-12-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.339(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.6424(17) _cell_length_b 19.070(2) _cell_length_c 17.520(2) _cell_measurement_reflns_used 9167 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 27.097 _cell_measurement_theta_min 1.639 _cell_volume 4452.7(9) _computing_cell_refinement 'SAINT V8.38A Bruker, Madison WI' _computing_data_collection 'Bruker APEX3 Bruker, Madison WI' _computing_data_reduction 'SAINT V8.38A Bruker, Madison WI' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_detector_area_resol_mean 10.42 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 with PHOTON-II CPAD detector' _diffrn_measurement_method '\f and \w shutterless scans' _diffrn_radiation_monochromator 'silicon 111' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.7288 _diffrn_reflns_av_unetI/netI 0.0865 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 9167 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.930 _diffrn_reflns_theta_max 27.097 _diffrn_reflns_theta_min 1.639 _diffrn_source 'Advanced Light Source, station 12.2.1' _exptl_absorpt_coefficient_mu 16.233 _exptl_absorpt_correction_T_max 0.746223 _exptl_absorpt_correction_T_min 0.400583 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; TWINABS-2012/1 (Bruker,2012) was used for absorption correction. Final HKLF 4 output contains 84284 reflections, Rint = 0.0999 (29858 with I > 3sig(I), Rint = 0.0726) ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.300 _exptl_crystal_description plate _exptl_crystal_F_000 2792 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: n-hexane' _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.005 _refine_diff_density_max 3.443 _refine_diff_density_min -3.007 _refine_diff_density_rms 0.458 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 427 _refine_ls_number_reflns 9167 _refine_ls_number_restraints 150 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.1052 _refine_ls_R_factor_gt 0.0625 _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^)+(0.0556P)^2^+282.9104P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1430 _refine_ls_wR_factor_ref 0.1750 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6572 _reflns_number_total 9167 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2sc04903a2.cif _cod_data_source_block czy_ii_027_b_0m _cod_depositor_comments 'Adding full bibliography for 1568133--1568135.cif.' _cod_original_cell_volume 4452.8(10) _cod_database_code 1568134 _shelx_shelxl_version_number 2014/7 _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_max 0.923 _shelx_estimated_absorpt_t_min 0.246 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.783(3) 0.217(3) 2. Fixed Uiso At 1.5 times of: All C(H,H,H) groups 3. Uiso/Uaniso restraints and constraints Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01 Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Rigid body (RIGU) restrains C14, C13, C12, C11, C15 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C34, C35, C31, C32, C33 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C24, C25, C21, C22, C23 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C1, C2, C3, C4, C5 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C31, C40 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C20, C11 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 5.a Idealised Me refined as rotating group: C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C36(H36A,H36B,H36C), C18(H18A,H18B,H18C), C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C10(H10A,H10B,H10C), C27(H27A,H27B,H27C), C16(H16A,H16B,H16C), C40(H40A,H40B,H40C), C8(H8A,H8B,H8C), C28(H28A,H28B, H28C), C20(H20A,H20B,H20C), C37(H37A,H37B,H37C), C17(H17A,H17B,H17C), C29(H29A, H29B,H29C), C39(H39A,H39B,H39C), C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C) ; _shelx_res_file ; czy_ii_027_b_0m.res created by SHELXL-2014/7 TITL czy_ii_027_b_0m_a.res in P2(1)/n REM Old TITL CZY_II_027_b_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.130, Rweak 0.004, Alpha 0.027, Orientation as input REM Formula found by SHELXT: C41 Ir5 CELL 0.7288 13.6424 19.0704 17.5199 90 102.339 90 ZERR 4 0.0017 0.0023 0.0022 0 0.006 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Ir Th DISP C 0.0034 0.0017 11.92 DISP H 0 0 0.6249 DISP Ir -1.5205 8.3532 35181.99 DISP Th -7.9004 9.3112 39457.97 UNIT 160 240 16 4 RIGU 0.001 0.001 C14 C13 C12 C11 C15 RIGU 0.001 0.001 C34 C35 C31 C32 C33 RIGU 0.001 0.001 C24 C25 C21 C22 C23 ISOR 0.01 0.01 C1 C2 C3 RIGU 0.001 0.001 C1 C2 C3 C4 C5 RIGU 0.001 0.001 C31 C40 ISOR 0.01 0.02 C12 RIGU 0.001 0.001 C20 C11 L.S. 4 0 0 PLAN 20 SIZE 0.12 0.12 0.005 TEMP -173.15 CONF list 4 MORE -1 BOND $H fmap 2 53 acta SHEL 100 0.8 REM REM REM WGHT 0.055600 282.910400 BASF 0.21696 FVAR 0.09070 TH1 4 0.740643 0.512172 0.255854 11.00000 0.02316 0.01608 = 0.01646 0.00030 -0.00428 0.00016 IR1 3 0.855020 0.604814 0.383443 11.00000 0.02499 0.01691 = 0.01688 -0.00039 -0.00543 0.00013 IR2 3 0.614089 0.605007 0.134085 11.00000 0.02562 0.01638 = 0.01927 0.00021 -0.00598 -0.00021 IR3 3 0.609250 0.412938 0.319582 11.00000 0.02546 0.02062 = 0.02272 -0.00121 0.00198 -0.00102 IR4 3 0.889340 0.440165 0.182205 11.00000 0.02552 0.01945 = 0.02254 -0.00052 0.00135 -0.00130 C14 1 0.548610 0.636110 0.012828 11.00000 0.02641 0.01871 = 0.02406 0.00386 -0.01419 0.00605 C3 1 0.967465 0.689544 0.406341 11.00000 0.02271 0.01880 = 0.01686 -0.00869 -0.00791 -0.00395 C1 1 0.842117 0.680121 0.475812 11.00000 0.02655 0.01902 = 0.02203 -0.00572 -0.00379 -0.00213 C2 1 0.872000 0.716918 0.414386 11.00000 0.02248 0.01593 = 0.01830 -0.00891 -0.00723 -0.00510 C4 1 0.996944 0.636372 0.466129 11.00000 0.02814 0.02331 = 0.01976 -0.00537 -0.00466 0.00031 C13 1 0.620526 0.688119 0.046106 11.00000 0.02930 0.02112 = 0.02224 0.00367 -0.01250 0.00312 C5 1 0.917846 0.632768 0.507528 11.00000 0.02845 0.01943 = 0.01973 -0.00703 -0.00449 -0.00096 C12 1 0.587125 0.718283 0.110522 11.00000 0.03260 0.01695 = 0.02301 0.00552 -0.01006 0.00292 C11 1 0.495612 0.686376 0.116673 11.00000 0.03409 0.01669 = 0.02955 0.00216 -0.00667 0.00211 C9 1 0.819007 0.775453 0.364953 11.00000 0.02523 0.04225 = 0.03164 -0.00798 0.00119 0.00534 AFIX 137 H9A 2 0.833416 0.772771 0.312576 11.00000 -1.50000 H9B 2 0.842466 0.820559 0.388852 11.00000 -1.50000 H9C 2 0.746526 0.771261 0.361142 11.00000 -1.50000 AFIX 0 C24 1 0.530362 0.386513 0.414609 11.00000 0.01084 0.03890 = 0.03203 -0.00242 0.00900 0.01317 C33 1 1.038861 0.432552 0.154106 11.00000 0.02261 0.02293 = 0.01856 0.00429 0.01321 -0.00672 C7 1 1.095579 0.598650 0.484724 11.00000 0.02900 0.03448 = 0.03853 0.01223 -0.00014 0.01343 AFIX 137 H7A 2 1.086174 0.552043 0.505607 11.00000 -1.50000 H7B 2 1.143315 0.625431 0.523659 11.00000 -1.50000 H7C 2 1.121732 0.593816 0.437062 11.00000 -1.50000 AFIX 0 C36 1 0.935272 0.616213 0.157219 11.00000 0.04097 0.02569 = 0.03457 0.01042 0.01195 -0.00029 AFIX 137 H36A 2 0.867065 0.628390 0.129709 11.00000 -1.50000 H36B 2 0.983648 0.645708 0.137992 11.00000 -1.50000 H36C 2 0.941987 0.623966 0.213396 11.00000 -1.50000 AFIX 0 C18 1 0.711436 0.711883 0.016472 11.00000 0.03851 0.04293 = 0.03673 0.02383 -0.01600 -0.00441 AFIX 137 H18A 2 0.760445 0.732911 0.059486 11.00000 -1.50000 H18B 2 0.690981 0.746656 -0.025064 11.00000 -1.50000 H18C 2 0.741777 0.671476 -0.004203 11.00000 -1.50000 AFIX 0 C6 1 0.919584 0.587358 0.578651 11.00000 0.05862 0.02947 = 0.04286 -0.01029 0.01700 -0.00436 AFIX 137 H6A 2 0.851242 0.571907 0.579253 11.00000 -1.50000 H6B 2 0.946418 0.614443 0.626047 11.00000 -1.50000 H6C 2 0.962217 0.546319 0.576707 11.00000 -1.50000 AFIX 0 C19 1 0.636048 0.777224 0.163185 11.00000 0.05795 0.01468 = 0.04286 -0.00507 -0.02551 -0.01131 AFIX 137 H19A 2 0.622965 0.770816 0.215608 11.00000 -1.50000 H19B 2 0.608218 0.822248 0.141854 11.00000 -1.50000 H19C 2 0.708596 0.776721 0.166144 11.00000 -1.50000 AFIX 0 C35 1 0.956039 0.537963 0.142274 11.00000 0.02542 0.02463 = 0.02025 0.00302 0.01056 -0.00453 C10 1 0.750778 0.694604 0.507137 11.00000 0.04085 0.03788 = 0.03767 -0.01009 -0.00344 -0.01857 AFIX 137 H10A 2 0.701520 0.719827 0.467779 11.00000 -1.50000 H10B 2 0.769049 0.723297 0.554452 11.00000 -1.50000 H10C 2 0.721723 0.650209 0.519772 11.00000 -1.50000 AFIX 0 C27 1 0.550507 0.321087 0.467110 11.00000 0.03807 0.02391 = 0.02287 -0.00579 0.00307 -0.00034 AFIX 137 H27A 2 0.569541 0.281840 0.437198 11.00000 -1.50000 H27B 2 0.489679 0.308855 0.485459 11.00000 -1.50000 H27C 2 0.605122 0.330919 0.512091 11.00000 -1.50000 AFIX 0 C16 1 0.374797 0.592019 0.031631 11.00000 0.05313 0.02846 = 0.01808 0.00791 -0.01732 -0.01573 AFIX 137 H16A 2 0.379612 0.555420 -0.006662 11.00000 -1.50000 H16B 2 0.319115 0.623612 0.010032 11.00000 -1.50000 H16C 2 0.362867 0.570327 0.079536 11.00000 -1.50000 AFIX 0 C32 1 0.963964 0.430706 0.082734 11.00000 0.02414 0.02406 = 0.01973 0.00355 0.01180 -0.00596 C21 1 0.456563 0.459143 0.314306 11.00000 0.01071 0.04144 = 0.03658 0.00134 0.00571 0.00936 C40 1 0.833367 0.523608 0.008069 11.00000 0.02318 0.04355 = 0.02809 0.01901 0.00975 -0.01160 AFIX 137 H40A 2 0.804384 0.484751 -0.025974 11.00000 -1.50000 H40B 2 0.864953 0.557011 -0.021741 11.00000 -1.50000 H40C 2 0.780256 0.547317 0.028051 11.00000 -1.50000 AFIX 0 C31 1 0.908832 0.496333 0.073617 11.00000 0.02453 0.02417 = 0.01898 0.00387 0.01174 -0.00582 C25 1 0.457224 0.389782 0.340543 11.00000 0.01686 0.04149 = 0.03499 0.00090 0.00489 0.00840 C23 1 0.576468 0.450915 0.431637 11.00000 0.01745 0.03928 = 0.03932 0.00002 0.00144 0.01144 C8 1 1.027284 0.715009 0.349264 11.00000 0.04686 0.01502 = 0.02339 -0.00057 0.00537 -0.00097 AFIX 137 H8A 2 1.071908 0.677521 0.339040 11.00000 -1.50000 H8B 2 1.067381 0.755751 0.371162 11.00000 -1.50000 H8C 2 0.981639 0.728391 0.300303 11.00000 -1.50000 AFIX 0 C28 1 0.649517 0.475124 0.503103 11.00000 0.03734 0.03870 = 0.01903 -0.00549 0.01141 -0.01073 AFIX 137 H28A 2 0.678416 0.434344 0.533897 11.00000 -1.50000 H28B 2 0.614775 0.504743 0.534618 11.00000 -1.50000 H28C 2 0.703185 0.502134 0.487582 11.00000 -1.50000 AFIX 0 C20 1 0.431590 0.703294 0.171973 11.00000 0.06015 0.03473 = 0.04847 0.00511 0.01506 0.01134 AFIX 137 H20A 2 0.401112 0.660186 0.186639 11.00000 -1.50000 H20B 2 0.378665 0.735856 0.147296 11.00000 -1.50000 H20C 2 0.472374 0.725103 0.218795 11.00000 -1.50000 AFIX 0 C37 1 1.104271 0.524681 0.262181 11.00000 0.02398 0.04496 = 0.03722 -0.00006 0.00859 0.00657 AFIX 137 H37A 2 1.066030 0.552978 0.292341 11.00000 -1.50000 H37B 2 1.156870 0.553575 0.247722 11.00000 -1.50000 H37C 2 1.135023 0.484904 0.293888 11.00000 -1.50000 AFIX 0 C15 1 0.468059 0.631670 0.049435 11.00000 0.03611 0.02946 = 0.03991 -0.00889 -0.00202 -0.00380 C17 1 0.548884 0.597896 -0.063735 11.00000 0.02667 0.05386 = 0.04952 0.02115 -0.01057 0.02085 AFIX 137 H17A 2 0.616476 0.580153 -0.063078 11.00000 -1.50000 H17B 2 0.528745 0.630438 -0.107577 11.00000 -1.50000 H17C 2 0.501605 0.558577 -0.069678 11.00000 -1.50000 AFIX 0 C34 1 1.035593 0.498169 0.190004 11.00000 0.03544 0.02706 = 0.02698 -0.00171 0.00225 0.00068 C29 1 0.538335 0.578099 0.370350 11.00000 0.05117 0.03284 = 0.03978 -0.01466 0.00520 -0.00642 AFIX 137 H29A 2 0.585089 0.593668 0.417839 11.00000 -1.50000 H29B 2 0.472065 0.598647 0.368663 11.00000 -1.50000 H29C 2 0.562949 0.593237 0.324378 11.00000 -1.50000 AFIX 0 C22 1 0.530525 0.499549 0.370612 11.00000 0.01103 0.04013 = 0.03930 0.00077 0.00378 0.01129 C39 1 0.947758 0.371028 0.022949 11.00000 0.04590 0.03822 = 0.04300 -0.02345 0.00587 0.00292 AFIX 137 H39A 2 0.963500 0.326147 0.050041 11.00000 -1.50000 H39B 2 0.991763 0.377839 -0.013925 11.00000 -1.50000 H39C 2 0.877632 0.370882 -0.005551 11.00000 -1.50000 AFIX 0 C30 1 0.386161 0.486229 0.242410 11.00000 0.04937 0.03629 = 0.02653 0.00424 0.01310 0.00708 AFIX 137 H30A 2 0.423003 0.516685 0.213264 11.00000 -1.50000 H30B 2 0.332113 0.512996 0.257699 11.00000 -1.50000 H30C 2 0.357461 0.446668 0.209388 11.00000 -1.50000 AFIX 0 C26 1 0.385389 0.330407 0.305295 11.00000 0.05455 0.04509 = 0.03029 0.00756 0.00280 -0.00718 AFIX 137 H26A 2 0.360367 0.339060 0.249383 11.00000 -1.50000 H26B 2 0.328792 0.328773 0.331544 11.00000 -1.50000 H26C 2 0.421234 0.285552 0.312497 11.00000 -1.50000 AFIX 0 C38 1 1.114658 0.375732 0.181683 11.00000 0.03514 0.02866 = 0.05506 0.01280 0.02514 -0.00328 AFIX 137 H38A 2 1.121020 0.368352 0.237886 11.00000 -1.50000 H38B 2 1.179789 0.389705 0.171475 11.00000 -1.50000 H38C 2 1.092541 0.332127 0.153651 11.00000 -1.50000 AFIX 0 HKLF 5 REM czy_ii_027_b_0m_a.res in P2(1)/n REM R1 = 0.0625 for 6572 Fo > 4sig(Fo) and 0.1052 for all 9167 data REM 427 parameters refined using 150 restraints END WGHT 0.0556 282.8350 REM Highest difference peak 3.443, deepest hole -3.007, 1-sigma level 0.458 Q1 1 0.7961 0.5130 0.2274 11.00000 0.05 3.44 Q2 1 0.6753 0.6015 0.1043 11.00000 0.05 3.43 Q3 1 0.9089 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8.06830 -2 3 1 23 9.21668 8.06830 1 -19 2 6 12.3400 9.75188 -2 -10 2 23 12.3400 9.75188 1 -9 2 23 12.2402 17.3815 1 -18 2 3 17.4488 35.4991 -2 -8 2 23 17.4488 35.4991 1 -18 2 2 23.8685 23.4387 -2 -7 2 23 23.8685 23.4387 1 -18 2 1 39.5997 25.1709 -2 -6 2 23 39.5997 25.1709 1 -5 2 23 -2.6662 7.13131 1 17 2 2 -3.4817 17.0129 -2 -4 2 23 -3.4817 17.0129 1 17 2 3 123.602 23.8716 -2 -3 2 23 123.602 23.8716 1 -2 2 23 17.5079 9.96101 1 16 2 6 -3.9546 15.5852 -2 -1 2 23 -3.9546 15.5852 1 16 2 7 87.3720 18.4249 -2 0 2 23 87.3720 18.4249 1 15 2 11 49.8081 10.4465 -2 3 2 23 49.8081 10.4465 1 -19 3 6 18.2695 10.0477 -2 -10 3 23 18.2695 10.0477 1 -19 3 5 43.2794 41.1368 -2 -9 3 23 43.2794 41.1368 1 -18 3 3 29.3896 32.4067 -2 -8 3 23 29.3896 32.4067 1 -18 3 2 128.881 27.5838 -2 -7 3 23 128.881 27.5838 1 -18 3 1 32.8942 23.6004 -2 -6 3 23 32.8942 23.6004 1 -5 3 23 4.35041 7.10742 1 17 3 2 55.5254 18.8030 -2 -4 3 23 55.5254 18.8030 1 17 3 3 106.168 22.0028 -2 -3 3 23 106.168 22.0028 1 -2 3 23 91.9256 10.6060 1 16 3 6 -1.7815 15.4585 -2 -1 3 23 -1.7815 15.4585 1 16 3 7 -8.4601 13.6872 -2 0 3 23 -8.4601 13.6872 1 15 3 11 -4.5410 13.6402 -2 3 3 23 -4.5410 13.6402 1 -19 4 6 25.3131 25.5733 -2 -10 4 23 25.3131 25.5733 1 -19 4 5 -10.895 39.1130 -2 -9 4 23 -10.895 39.1130 1 -18 4 3 2.45136 30.0100 -2 -8 4 23 2.45136 30.0100 1 -18 4 2 32.1931 20.9765 -2 -7 4 23 32.1931 20.9765 1 -18 4 1 58.5293 23.3944 -2 -6 4 23 58.5293 23.3944 1 -5 4 23 10.4002 7.71085 1 17 4 2 33.2922 17.3782 -2 -4 4 23 33.2922 17.3782 1 17 4 3 -7.1467 16.2814 -2 -3 4 23 -7.1467 16.2814 1 -2 4 23 7.47651 7.90613 1 16 4 6 -4.4397 14.9268 -2 -1 4 23 -4.4397 14.9268 1 16 4 7 106.476 19.5476 -2 0 4 23 106.476 19.5476 1 1 4 23 -2.7440 19.9069 1 15 4 11 -10.439 9.53635 -2 3 4 23 -10.439 9.53635 1 -19 5 6 43.7866 27.7262 -2 -10 5 23 43.7866 27.7262 1 -19 5 5 31.7394 36.6215 -2 -9 5 23 31.7394 36.6215 1 -18 5 3 44.2064 29.3633 -2 -8 5 23 44.2064 29.3633 1 -18 5 2 22.9319 19.5573 -2 -7 5 23 22.9319 19.5573 1 -18 5 1 -35.660 21.4527 -2 -6 5 23 -35.660 21.4527 1 -5 5 23 28.9773 10.3788 1 17 5 2 122.702 22.4884 -2 -4 5 23 122.702 22.4884 1 17 5 3 -7.4405 16.0772 -2 -3 5 23 -7.4405 16.0772 1 -2 5 23 196.877 19.9444 1 16 5 6 -0.2885 14.1092 -2 -1 5 23 -0.2885 14.1092 1 16 5 7 -6.3064 13.5245 -2 0 5 23 -6.3064 13.5245 1 1 5 23 24.7925 13.0809 1 2 5 23 20.0726 14.9660 1 -19 6 6 28.1170 16.6877 -2 -10 6 23 28.1170 16.6877 1 -19 6 5 18.8251 35.4674 -2 -9 6 23 18.8251 35.4674 1 -18 6 3 -19.275 27.3212 -2 -8 6 23 -19.275 27.3212 1 -18 6 2 116.670 25.1654 -2 -7 6 23 116.670 25.1654 1 -18 6 1 1.70760 21.0333 -2 -6 6 23 1.70760 21.0333 1 -5 6 23 19.0326 8.19672 1 17 6 2 -14.985 15.6979 -2 -4 6 23 -14.985 15.6979 1 17 6 3 10.6678 16.2805 -2 -3 6 23 10.6678 16.2805 1 -2 6 23 -3.1923 8.27741 1 16 6 6 5.72371 13.9512 -2 -1 6 23 5.72371 13.9512 1 16 6 7 20.2578 14.1206 -2 0 6 23 20.2578 14.1206 1 1 6 23 61.2843 15.3395 1 2 6 23 -7.1719 11.5715 1 -9 7 23 13.0495 10.8414 1 -8 7 23 -8.1075 14.1717 1 -18 7 2 79.5762 22.3184 -2 -7 7 23 79.5762 22.3184 1 -18 7 1 21.7566 20.5310 -2 -6 7 23 21.7566 20.5310 1 -5 7 23 93.4835 13.2644 1 -2 7 23 1.61742 7.83078 1 1 7 23 49.0159 15.9665 1 -8 8 23 -15.834 15.2916 1 -5 8 23 -3.7491 7.81319 1 -2 8 23 20.5858 8.34163 1 1 8 23 85.3830 13.9259 1 -5 9 23 46.3144 10.1411 1 17 9 2 20.0227 15.8935 -2 -4 9 23 20.0227 15.8935 1 -2 9 23 51.0434 9.98934 1 16 9 6 -6.4410 13.6550 -2 -1 9 23 -6.4410 13.6550 1 -6 10 23 -11.528 7.97970 1 -5 10 23 -15.571 7.38720 1 17 10 2 20.8132 15.7388 -2 -4 10 23 20.8132 15.7388 1 17 10 3 -6.5458 15.5781 -2 -3 10 23 -6.5458 15.5781 1 -2 10 23 33.6447 8.97930 1 16 10 6 19.2727 14.6299 -2 -1 10 23 19.2727 14.6299 1 -6 0 24 46.1969 9.97204 1 -3 0 24 9.68429 9.20126 1 16 0 9 -16.930 21.1726 -2 1 0 24 -16.930 21.1726 1 -6 1 24 10.4323 6.39894 1 -3 1 24 5.05769 6.28366 1 17 1 6 194.293 28.5830 -2 -1 1 24 194.293 28.5830 1 16 1 9 216.823 34.1098 -2 1 1 24 216.823 34.1098 1 -6 2 24 18.9626 6.99485 1 -3 2 24 26.9725 10.3996 1 18 3 0 -21.566 26.9403 -2 -6 3 24 -21.566 26.9403 1 18 3 1 12.4974 19.5775 -2 -5 3 24 12.4974 19.5775 1 -3 3 24 40.8309 11.5449 1 17 3 5 -15.814 17.0227 -2 -2 3 24 -15.814 17.0227 1 17 3 6 45.3861 17.5466 -2 -1 3 24 45.3861 17.5466 1 -19 4 3 11.1961 26.1550 -2 -8 4 24 11.1961 26.1550 1 -19 4 2 39.3448 28.5711 -2 -7 4 24 39.3448 28.5711 1 -6 4 24 10.2640 8.66115 1 18 4 1 38.1364 19.4912 -2 -5 4 24 38.1364 19.4912 1 18 4 2 5.49301 17.9038 -2 -4 4 24 5.49301 17.9038 1 -3 4 24 24.7465 10.2898 1 17 4 5 -12.061 16.6685 -2 -2 4 24 -12.061 16.6685 1 17 4 6 8.65704 15.2913 -2 -1 4 24 8.65704 15.2913 1 -19 5 3 -14.996 23.6629 -2 -8 5 24 -14.996 23.6629 1 -19 5 2 -17.544 20.4287 -2 -7 5 24 -17.544 20.4287 1 -6 5 24 9.55098 8.47870 1 18 5 1 106.331 22.1166 -2 -5 5 24 106.331 22.1166 1 18 5 2 36.3414 18.7150 -2 -4 5 24 36.3414 18.7150 1 -3 5 24 84.4292 12.9249 1 17 5 5 29.7823 17.0387 -2 -2 5 24 29.7823 17.0387 1 17 5 6 19.9883 15.3029 -2 -1 5 24 19.9883 15.3029 1 0 5 24 -0.2499 12.7330 1 -7 6 24 11.8140 9.86144 1 -6 6 24 72.9310 12.7196 1 18 6 1 -1.1909 16.7050 -2 -5 6 24 -1.1909 16.7050 1 18 6 2 -5.9363 17.6882 -2 -4 6 24 -5.9363 17.6882 1 -3 6 24 3.32512 7.81760 1 17 6 5 18.5394 16.0434 -2 -2 6 24 18.5394 16.0434 1 17 6 6 10.5612 15.1530 -2 -1 6 24 10.5612 15.1530 1 -6 7 24 8.14813 9.80976 1 18 7 1 25.5608 17.2012 -2 -5 7 24 25.5608 17.2012 1 18 7 2 325.679 42.4476 -2 -4 7 24 325.679 42.4476 1 -3 7 24 7.57487 7.81445 1 17 7 5 -2.1435 15.6037 -2 -2 7 24 -2.1435 15.6037 1 -5 0 25 8.36553 10.0478 1 -4 0 25 -0.9974 8.58718 1 -5 1 25 24.8153 20.8090 1 -4 1 25 -10.285 5.76123 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 7089 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 Th1 Th 0.74064(6) 0.51217(3) 0.25585(5) 0.01984(17) Uani 1 1 d . . . . . Ir1 Ir 0.85502(7) 0.60481(4) 0.38344(5) 0.0211(2) Uani 1 1 d . . . . . Ir2 Ir 0.61409(7) 0.60501(4) 0.13409(5) 0.0220(2) Uani 1 1 d . . . . . Ir3 Ir 0.60925(7) 0.41294(4) 0.31958(6) 0.02341(18) Uani 1 1 d . . . . . Ir4 Ir 0.88934(7) 0.44017(4) 0.18220(5) 0.02307(19) Uani 1 1 d . . . . . C14 C 0.5486(18) 0.6361(12) 0.0128(13) 0.026(3) Uani 1 1 d . U . . . C3 C 0.9675(16) 0.6895(12) 0.4063(12) 0.021(3) Uani 1 1 d . U . . . C1 C 0.8421(17) 0.6801(12) 0.4758(13) 0.024(3) Uani 1 1 d . U . . . C2 C 0.8720(16) 0.7169(11) 0.4144(12) 0.021(3) Uani 1 1 d . U . . . C4 C 0.9969(18) 0.6364(12) 0.4661(13) 0.025(4) Uani 1 1 d . U . . . C13 C 0.6205(18) 0.6881(12) 0.0461(13) 0.027(4) Uani 1 1 d . U . . . C5 C 0.9178(17) 0.6328(12) 0.5075(13) 0.024(3) Uani 1 1 d . U . . . C12 C 0.5871(18) 0.7183(12) 0.1105(13) 0.027(3) Uani 1 1 d . U . . . C11 C 0.4956(19) 0.6864(12) 0.1167(14) 0.029(4) Uani 1 1 d . U . . . C9 C 0.8190(19) 0.7755(14) 0.3650(15) 0.034(6) Uani 1 1 d . . . . . H9A H 0.8334 0.7728 0.3126 0.051 Uiso 1 1 calc R U . . . H9B H 0.8425 0.8206 0.3889 0.051 Uiso 1 1 calc R U . . . H9C H 0.7465 0.7713 0.3611 0.051 Uiso 1 1 calc R U . . . C24 C 0.5304(16) 0.3865(13) 0.4146(14) 0.027(3) Uani 1 1 d . U . . . C33 C 1.0389(16) 0.4326(11) 0.1541(12) 0.020(3) Uani 1 1 d . U . . . C7 C 1.0956(19) 0.5987(14) 0.4847(16) 0.035(6) Uani 1 1 d . . . . . H7A H 1.0862 0.5520 0.5056 0.053 Uiso 1 1 calc R U . . . H7B H 1.1433 0.6254 0.5237 0.053 Uiso 1 1 calc R U . . . H7C H 1.1217 0.5938 0.4371 0.053 Uiso 1 1 calc R U . . . C36 C 0.935(2) 0.6162(10) 0.1572(17) 0.033(5) Uani 1 1 d . . . . . H36A H 0.8671 0.6284 0.1297 0.050 Uiso 1 1 calc R U . . . H36B H 0.9836 0.6457 0.1380 0.050 Uiso 1 1 calc R U . . . H36C H 0.9420 0.6240 0.2134 0.050 Uiso 1 1 calc R U . . . C18 C 0.711(2) 0.7119(15) 0.0165(16) 0.043(7) Uani 1 1 d . . . . . H18A H 0.7604 0.7329 0.0595 0.064 Uiso 1 1 calc R U . . . H18B H 0.6910 0.7467 -0.0251 0.064 Uiso 1 1 calc R U . . . H18C H 0.7418 0.6715 -0.0042 0.064 Uiso 1 1 calc R U . . . C6 C 0.920(2) 0.5874(14) 0.5787(17) 0.043(7) Uani 1 1 d . . . . . H6A H 0.8512 0.5719 0.5793 0.064 Uiso 1 1 calc R U . . . H6B H 0.9464 0.6144 0.6260 0.064 Uiso 1 1 calc R U . . . H6C H 0.9622 0.5463 0.5767 0.064 Uiso 1 1 calc R U . . . C19 C 0.636(2) 0.7772(13) 0.1632(17) 0.044(8) Uani 1 1 d . . . . . H19A H 0.6230 0.7708 0.2156 0.066 Uiso 1 1 calc R U . . . H19B H 0.6082 0.8222 0.1419 0.066 Uiso 1 1 calc R U . . . H19C H 0.7086 0.7767 0.1661 0.066 Uiso 1 1 calc R U . . . C35 C 0.9560(17) 0.5380(10) 0.1423(14) 0.023(3) Uani 1 1 d . U . . . C10 C 0.751(2) 0.6946(14) 0.5071(16) 0.041(7) Uani 1 1 d . . . . . H10A H 0.7015 0.7198 0.4678 0.061 Uiso 1 1 calc R U . . . H10B H 0.7690 0.7233 0.5545 0.061 Uiso 1 1 calc R U . . . H10C H 0.7217 0.6502 0.5198 0.061 Uiso 1 1 calc R U . . . C27 C 0.5505(19) 0.3211(12) 0.4671(13) 0.029(5) Uani 1 1 d . . . . . H27A H 0.5695 0.2818 0.4372 0.043 Uiso 1 1 calc R U . . . H27B H 0.4897 0.3089 0.4855 0.043 Uiso 1 1 calc R U . . . H27C H 0.6051 0.3309 0.5121 0.043 Uiso 1 1 calc R U . . . C16 C 0.375(2) 0.5920(13) 0.0316(14) 0.037(7) Uani 1 1 d . . . . . H16A H 0.3796 0.5554 -0.0067 0.055 Uiso 1 1 calc R U . . . H16B H 0.3191 0.6236 0.0100 0.055 Uiso 1 1 calc R U . . . H16C H 0.3629 0.5703 0.0795 0.055 Uiso 1 1 calc R U . . . C32 C 0.9640(16) 0.4307(12) 0.0827(13) 0.022(3) Uani 1 1 d . U . . . C21 C 0.4566(16) 0.4591(14) 0.3143(15) 0.029(4) Uani 1 1 d . U . . . C40 C 0.8334(17) 0.5236(14) 0.0081(14) 0.031(5) Uani 1 1 d . U . . . H40A H 0.8044 0.4848 -0.0260 0.046 Uiso 1 1 calc R U . . . H40B H 0.8650 0.5570 -0.0217 0.046 Uiso 1 1 calc R U . . . H40C H 0.7803 0.5473 0.0281 0.046 Uiso 1 1 calc R U . . . C31 C 0.9088(17) 0.4963(12) 0.0736(13) 0.022(3) Uani 1 1 d . U . . . C25 C 0.4572(17) 0.3898(14) 0.3405(15) 0.031(4) Uani 1 1 d . U . . . C23 C 0.5765(17) 0.4509(14) 0.4316(15) 0.033(4) Uani 1 1 d . U . . . C8 C 1.027(2) 0.7150(12) 0.3493(14) 0.029(5) Uani 1 1 d . . . . . H8A H 1.0719 0.6775 0.3390 0.043 Uiso 1 1 calc R U . . . H8B H 1.0674 0.7558 0.3712 0.043 Uiso 1 1 calc R U . . . H8C H 0.9816 0.7284 0.3003 0.043 Uiso 1 1 calc R U . . . C28 C 0.6495(19) 0.4751(14) 0.5031(13) 0.031(6) Uani 1 1 d . . . . . H28A H 0.6784 0.4343 0.5339 0.046 Uiso 1 1 calc R U . . . H28B H 0.6148 0.5047 0.5346 0.046 Uiso 1 1 calc R U . . . H28C H 0.7032 0.5021 0.4876 0.046 Uiso 1 1 calc R U . . . C20 C 0.432(2) 0.7033(16) 0.1720(18) 0.047(7) Uani 1 1 d . U . . . H20A H 0.4011 0.6602 0.1866 0.071 Uiso 1 1 calc R U . . . H20B H 0.3787 0.7359 0.1473 0.071 Uiso 1 1 calc R U . . . H20C H 0.4724 0.7251 0.2188 0.071 Uiso 1 1 calc R U . . . C37 C 1.1043(19) 0.5247(15) 0.2622(15) 0.035(6) Uani 1 1 d . . . . . H37A H 1.0660 0.5530 0.2923 0.053 Uiso 1 1 calc R U . . . H37B H 1.1569 0.5536 0.2477 0.053 Uiso 1 1 calc R U . . . H37C H 1.1350 0.4849 0.2939 0.053 Uiso 1 1 calc R U . . . C15 C 0.468(2) 0.6317(14) 0.0494(16) 0.037(5) Uani 1 1 d . U . . . C17 C 0.549(2) 0.5979(16) -0.0637(17) 0.046(8) Uani 1 1 d . . . . . H17A H 0.6165 0.5802 -0.0631 0.069 Uiso 1 1 calc R U . . . H17B H 0.5287 0.6304 -0.1076 0.069 Uiso 1 1 calc R U . . . H17C H 0.5016 0.5586 -0.0697 0.069 Uiso 1 1 calc R U . . . C34 C 1.036(2) 0.4982(13) 0.1900(14) 0.030(4) Uani 1 1 d . U . . . C29 C 0.538(2) 0.5781(12) 0.3704(17) 0.042(6) Uani 1 1 d . . . . . H29A H 0.5851 0.5937 0.4178 0.063 Uiso 1 1 calc R U . . . H29B H 0.4721 0.5986 0.3687 0.063 Uiso 1 1 calc R U . . . H29C H 0.5629 0.5932 0.3244 0.063 Uiso 1 1 calc R U . . . C22 C 0.5305(16) 0.4995(11) 0.3706(16) 0.030(4) Uani 1 1 d . U . . . C39 C 0.948(2) 0.3710(15) 0.0229(17) 0.043(7) Uani 1 1 d . . . . . H39A H 0.9635 0.3261 0.0500 0.064 Uiso 1 1 calc R U . . . H39B H 0.9918 0.3778 -0.0139 0.064 Uiso 1 1 calc R U . . . H39C H 0.8776 0.3709 -0.0056 0.064 Uiso 1 1 calc R U . . . C30 C 0.386(2) 0.4862(14) 0.2424(15) 0.037(6) Uani 1 1 d . . . . . H30A H 0.4230 0.5167 0.2133 0.055 Uiso 1 1 calc R U . . . H30B H 0.3321 0.5130 0.2577 0.055 Uiso 1 1 calc R U . . . H30C H 0.3575 0.4467 0.2094 0.055 Uiso 1 1 calc R U . . . C26 C 0.385(2) 0.3304(15) 0.3053(16) 0.044(7) Uani 1 1 d . . . . . H26A H 0.3604 0.3391 0.2494 0.066 Uiso 1 1 calc R U . . . H26B H 0.3288 0.3288 0.3315 0.066 Uiso 1 1 calc R U . . . H26C H 0.4212 0.2856 0.3125 0.066 Uiso 1 1 calc R U . . . C38 C 1.1147(19) 0.3757(13) 0.1817(17) 0.037(6) Uani 1 1 d . . . . . H38A H 1.1210 0.3684 0.2379 0.056 Uiso 1 1 calc R U . . . H38B H 1.1798 0.3897 0.1715 0.056 Uiso 1 1 calc R U . . . H38C H 1.0925 0.3321 0.1537 0.056 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 Th1 0.0232(4) 0.0161(3) 0.0165(4) 0.0003(3) -0.0043(3) 0.0002(3) Ir1 0.0250(5) 0.0169(4) 0.0169(4) -0.0004(3) -0.0054(3) 0.0001(3) Ir2 0.0256(5) 0.0164(4) 0.0193(4) 0.0002(3) -0.0060(4) -0.0002(3) Ir3 0.0255(5) 0.0206(3) 0.0227(4) -0.0012(4) 0.0020(3) -0.0010(3) Ir4 0.0255(5) 0.0195(3) 0.0225(4) -0.0005(4) 0.0013(3) -0.0013(3) C14 0.026(7) 0.019(6) 0.024(6) 0.004(5) -0.014(5) 0.006(5) C3 0.023(5) 0.019(6) 0.017(5) -0.009(4) -0.008(4) -0.004(4) C1 0.027(5) 0.019(6) 0.022(5) -0.006(5) -0.004(4) -0.002(4) C2 0.022(5) 0.016(5) 0.018(5) -0.009(4) -0.007(4) -0.005(4) C4 0.028(5) 0.023(6) 0.020(6) -0.005(5) -0.005(4) 0.000(5) C13 0.029(6) 0.021(7) 0.022(6) 0.004(5) -0.012(5) 0.003(5) C5 0.028(5) 0.019(6) 0.020(5) -0.007(5) -0.004(5) -0.001(5) C12 0.033(6) 0.017(6) 0.023(6) 0.006(5) -0.010(5) 0.003(5) C11 0.034(6) 0.017(7) 0.030(6) 0.002(5) -0.007(5) 0.002(5) C9 0.025(13) 0.042(15) 0.032(14) -0.008(11) 0.001(11) 0.005(11) C24 0.011(7) 0.039(6) 0.032(7) -0.002(6) 0.009(5) 0.013(5) C33 0.023(6) 0.023(5) 0.019(6) 0.004(4) 0.013(5) -0.007(5) C7 0.029(13) 0.034(15) 0.039(15) 0.012(11) 0.000(11) 0.013(11) C36 0.041(15) 0.026(10) 0.035(14) 0.010(11) 0.012(10) 0.000(11) C18 0.039(15) 0.043(16) 0.037(15) 0.024(12) -0.016(12) -0.004(12) C6 0.059(19) 0.029(14) 0.043(16) -0.010(12) 0.017(14) -0.004(13) C19 0.058(18) 0.015(12) 0.043(16) -0.005(11) -0.026(14) -0.011(11) C35 0.025(7) 0.025(5) 0.020(6) 0.003(5) 0.011(5) -0.005(5) C10 0.041(15) 0.038(14) 0.038(15) -0.010(12) -0.003(12) -0.019(12) C27 0.038(14) 0.024(12) 0.023(12) -0.006(9) 0.003(10) 0.000(10) C16 0.053(17) 0.028(13) 0.018(12) 0.008(10) -0.017(11) -0.016(12) C32 0.024(7) 0.024(5) 0.020(6) 0.004(5) 0.012(5) -0.006(4) C21 0.011(7) 0.041(6) 0.037(7) 0.001(6) 0.006(5) 0.009(5) C40 0.023(7) 0.044(13) 0.028(7) 0.019(8) 0.010(6) -0.012(7) C31 0.025(6) 0.024(5) 0.019(5) 0.004(4) 0.012(5) -0.006(5) C25 0.017(7) 0.041(6) 0.035(8) 0.001(5) 0.005(6) 0.008(5) C23 0.017(7) 0.039(6) 0.039(7) 0.000(6) 0.001(6) 0.011(6) C8 0.047(15) 0.015(11) 0.023(12) -0.001(9) 0.005(11) -0.001(10) C28 0.037(14) 0.039(14) 0.019(11) -0.005(10) 0.011(10) -0.011(11) C20 0.060(13) 0.035(14) 0.048(11) 0.005(10) 0.015(11) 0.011(11) C37 0.024(13) 0.045(16) 0.037(14) 0.000(12) 0.009(11) 0.007(11) C15 0.036(6) 0.029(8) 0.040(8) -0.009(7) -0.002(6) -0.004(6) C17 0.027(14) 0.054(19) 0.050(18) 0.021(14) -0.011(12) 0.021(13) C34 0.035(8) 0.027(6) 0.027(6) -0.002(5) 0.002(6) 0.001(5) C29 0.051(17) 0.033(12) 0.040(16) -0.015(12) 0.005(12) -0.006(12) C22 0.011(7) 0.040(5) 0.039(8) 0.001(5) 0.004(5) 0.011(5) C39 0.046(17) 0.038(15) 0.043(16) -0.023(13) 0.006(13) 0.003(13) C30 0.049(17) 0.036(15) 0.027(13) 0.004(11) 0.013(12) 0.007(12) C26 0.055(18) 0.045(17) 0.030(14) 0.008(12) 0.003(13) -0.007(13) C38 0.035(14) 0.029(13) 0.055(17) 0.013(12) 0.025(13) -0.003(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)' H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)' Ir Ir -1.5205 8.3532 'Calculated using XDISP in WinGX (Farrugia, 1999)' Th Th -7.9004 9.3112 'Calculated using XDISP in WinGX (Farrugia, 1999)' 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 Ir1 Th1 Ir2 107.96(3) . . ? Ir3 Th1 Ir1 110.61(4) . . ? Ir3 Th1 Ir2 109.77(4) . . ? Ir4 Th1 Ir1 107.51(4) . . ? Ir4 Th1 Ir2 107.80(4) . . ? Ir4 Th1 Ir3 113.02(3) . . ? C3 Ir1 Th1 142.7(6) . . ? C3 Ir1 C2 38.0(8) . . ? C3 Ir1 C4 38.1(8) . . ? C3 Ir1 C5 62.5(8) . . ? C1 Ir1 Th1 145.0(6) . . ? C1 Ir1 C3 63.2(8) . . ? C1 Ir1 C2 37.5(8) . . ? C1 Ir1 C4 62.8(8) . . ? C1 Ir1 C5 36.8(8) . . ? C2 Ir1 Th1 139.6(6) . . ? C2 Ir1 C4 63.2(8) . . ? C2 Ir1 C5 61.9(8) . . ? C4 Ir1 Th1 151.4(6) . . ? C5 Ir1 Th1 153.7(6) . . ? C5 Ir1 C4 37.2(8) . . ? C14 Ir2 Th1 153.3(6) . . ? C14 Ir2 C13 37.6(8) . . ? C14 Ir2 C12 62.7(8) . . ? C14 Ir2 C11 62.9(9) . . ? C14 Ir2 C15 36.1(10) . . ? C13 Ir2 Th1 143.8(6) . . ? C13 Ir2 C15 63.1(9) . . ? C12 Ir2 Th1 138.7(6) . . ? C12 Ir2 C13 37.4(9) . . ? C12 Ir2 C15 64.7(9) . . ? C11 Ir2 Th1 143.1(7) . . ? C11 Ir2 C13 62.7(9) . . ? C11 Ir2 C12 37.2(9) . . ? C11 Ir2 C15 40.6(9) . . ? C15 Ir2 Th1 152.0(7) . . ? C24 Ir3 Th1 148.1(6) . . ? C24 Ir3 C21 61.8(9) . . ? C24 Ir3 C25 38.3(8) . . ? C24 Ir3 C23 36.2(9) . . ? C24 Ir3 C22 61.4(8) . . ? C21 Ir3 Th1 111.2(7) . . ? C21 Ir3 C22 38.1(9) . . ? C25 Ir3 Th1 147.5(6) . . ? C25 Ir3 C21 36.5(9) . . ? C25 Ir3 C22 62.7(9) . . ? C23 Ir3 Th1 112.0(7) . . ? C23 Ir3 C21 63.2(7) . . ? C23 Ir3 C25 63.2(9) . . ? C23 Ir3 C22 37.8(9) . . ? C22 Ir3 Th1 93.4(6) . . ? C33 Ir4 Th1 151.7(6) . . ? C33 Ir4 C35 62.0(8) . . ? C33 Ir4 C32 38.0(7) . . ? C33 Ir4 C31 63.9(8) . . ? C33 Ir4 C34 36.7(8) . . ? C35 Ir4 Th1 96.4(5) . . ? C35 Ir4 C34 37.2(9) . . ? C32 Ir4 Th1 148.9(6) . . ? C32 Ir4 C35 62.4(8) . . ? C32 Ir4 C31 38.0(8) . . ? C32 Ir4 C34 62.4(8) . . ? C31 Ir4 Th1 111.3(6) . . ? C31 Ir4 C35 38.1(8) . . ? C31 Ir4 C34 63.6(7) . . ? C34 Ir4 Th1 115.1(6) . . ? C13 C14 Ir2 72.1(12) . . ? C13 C14 C17 124(2) . . ? C15 C14 Ir2 74.7(15) . . ? C15 C14 C13 113(2) . . ? C15 C14 C17 122(2) . . ? C17 C14 Ir2 129.9(16) . . ? C2 C3 Ir1 71.0(12) . . ? C2 C3 C4 107(2) . . ? C2 C3 C8 126(2) . . ? C4 C3 Ir1 72.2(13) . . ? C4 C3 C8 127(2) . . ? C8 C3 Ir1 124.9(14) . . ? C2 C1 Ir1 71.5(12) . . ? C2 C1 C10 126(2) . . ? C5 C1 Ir1 72.6(13) . . ? C5 C1 C2 108(2) . . ? C5 C1 C10 125(2) . . ? C10 C1 Ir1 126.6(16) . . ? C3 C2 Ir1 71.0(12) . . ? C3 C2 C9 123(2) . . ? C1 C2 Ir1 71.0(12) . . ? C1 C2 C3 108(2) . . ? C1 C2 C9 129(2) . . ? C9 C2 Ir1 124.5(15) . . ? C3 C4 Ir1 69.7(12) . . ? C3 C4 C7 126(2) . . ? C5 C4 Ir1 70.9(13) . . ? C5 C4 C3 106(2) . . ? C5 C4 C7 127(2) . . ? C7 C4 Ir1 128.6(17) . . ? C14 C13 Ir2 70.3(13) . . ? C14 C13 C18 128(2) . . ? C12 C13 Ir2 70.9(13) . . ? C12 C13 C14 107(2) . . ? C12 C13 C18 125(2) . . ? C18 C13 Ir2 127.4(16) . . ? C1 C5 Ir1 70.6(12) . . ? C1 C5 C4 110(2) . . ? C1 C5 C6 125(2) . . ? C4 C5 Ir1 71.9(13) . . ? C4 C5 C6 125(2) . . ? C6 C5 Ir1 127.0(17) . . ? C13 C12 Ir2 71.7(13) . . ? C13 C12 C19 127(2) . . ? C11 C12 Ir2 71.3(13) . . ? C11 C12 C13 109(2) . . ? C11 C12 C19 124(2) . . ? C19 C12 Ir2 125.2(16) . . ? C12 C11 Ir2 71.4(13) . . ? C12 C11 C20 128(2) . . ? C12 C11 C15 108(2) . . ? C20 C11 Ir2 125.5(18) . . ? C20 C11 C15 124(2) . . ? C15 C11 Ir2 71.7(14) . . ? C2 C9 H9A 109.5 . . ? C2 C9 H9B 109.5 . . ? C2 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C27 C24 Ir3 125.3(15) . . ? C25 C24 Ir3 70.9(14) . . ? C25 C24 C27 125(2) . . ? C23 C24 Ir3 71.9(15) . . ? C23 C24 C27 125(2) . . ? C23 C24 C25 110(2) . . ? C32 C33 Ir4 71.1(13) . . ? C32 C33 C38 125(2) . . ? C34 C33 Ir4 73.9(14) . . ? C34 C33 C32 109(2) . . ? C34 C33 C38 126(2) . . ? C38 C33 Ir4 125.5(14) . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C12 C19 H19A 109.5 . . ? C12 C19 H19B 109.5 . . ? C12 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C36 C35 Ir4 130.1(13) . . ? C31 C35 Ir4 70.8(11) . . ? C31 C35 C36 126(2) . . ? C34 C35 Ir4 71.7(13) . . ? C34 C35 C36 124(2) . . ? C34 C35 C31 109.6(16) . . ? C1 C10 H10A 109.5 . . ? C1 C10 H10B 109.5 . . ? C1 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? C33 C32 Ir4 70.9(12) . . ? C33 C32 C31 109(2) . . ? C33 C32 C39 126(2) . . ? C31 C32 Ir4 72.6(12) . . ? C31 C32 C39 125(2) . . ? C39 C32 Ir4 125.3(17) . . ? C25 C21 Ir3 71.0(13) . . ? C25 C21 C22 109(2) . . ? C25 C21 C30 124(2) . . ? C22 C21 Ir3 71.4(11) . . ? C22 C21 C30 127(2) . . ? C30 C21 Ir3 126.2(17) . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C31 C40 H40A 109.5 . . ? C31 C40 H40B 109.5 . . ? C31 C40 H40C 109.5 . . ? C35 C31 Ir4 71.0(11) . . ? C32 C31 Ir4 69.4(11) . . ? C32 C31 C35 104.5(19) . . ? C32 C31 C40 131(2) . . ? C40 C31 Ir4 130.0(15) . . ? C40 C31 C35 124(2) . . ? C24 C25 Ir3 70.8(14) . . ? C24 C25 C26 126(2) . . ? C21 C25 Ir3 72.5(14) . . ? C21 C25 C24 107(2) . . ? C21 C25 C26 127(2) . . ? C26 C25 Ir3 128.0(18) . . ? C24 C23 Ir3 71.9(14) . . ? C24 C23 C28 130(2) . . ? C24 C23 C22 108(2) . . ? C28 C23 Ir3 127.9(17) . . ? C22 C23 Ir3 72.2(14) . . ? C22 C23 C28 122(2) . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C11 C20 H20A 109.5 . . ? C11 C20 H20B 109.5 . . ? C11 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C34 C37 H37A 109.5 . . ? C34 C37 H37B 109.5 . . ? C34 C37 H37C 109.5 . . ? C14 C15 Ir2 69.2(14) . . ? C14 C15 C11 103(2) . . ? C14 C15 C16 132(2) . . ? C11 C15 Ir2 67.7(13) . . ? C16 C15 Ir2 128.9(19) . . ? C16 C15 C11 125(2) . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C33 C34 Ir4 69.5(13) . . ? C33 C34 C35 108(2) . . ? C33 C34 C37 127(2) . . ? C35 C34 Ir4 71.1(13) . . ? C35 C34 C37 125(2) . . ? C37 C34 Ir4 127.1(18) . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C22 C29 H29A 109.5 . . ? C22 C29 H29B 109.5 . . ? C22 C29 H29C 109.5 . . ? C21 C22 Ir3 70.5(12) . . ? C21 C22 C29 124(2) . . ? C23 C22 Ir3 70.0(13) . . ? C23 C22 C21 106.6(18) . . ? C23 C22 C29 128(2) . . ? C29 C22 Ir3 133.5(16) . . ? C32 C39 H39A 109.5 . . ? C32 C39 H39B 109.5 . . ? C32 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C21 C30 H30A 109.5 . . ? C21 C30 H30B 109.5 . . ? C21 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? 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 Th1 Ir1 3.0103(12) . ? Th1 Ir2 3.0153(12) . ? Th1 Ir3 2.9827(10) . ? Th1 Ir4 2.9639(11) . ? Ir1 C3 2.21(2) . ? Ir1 C1 2.20(2) . ? Ir1 C2 2.21(2) . ? Ir1 C4 2.24(2) . ? Ir1 C5 2.22(2) . ? Ir2 C14 2.20(2) . ? Ir2 C13 2.23(2) . ? Ir2 C12 2.22(2) . ? Ir2 C11 2.21(2) . ? Ir2 C15 2.27(3) . ? Ir3 C24 2.22(2) . ? Ir3 C21 2.25(2) . ? Ir3 C25 2.23(2) . ? Ir3 C23 2.23(3) . ? Ir3 C22 2.26(2) . ? Ir4 C33 2.20(2) . ? Ir4 C35 2.251(18) . ? Ir4 C32 2.21(2) . ? Ir4 C31 2.25(2) . ? Ir4 C34 2.26(3) . ? C14 C13 1.43(3) . ? C14 C15 1.39(4) . ? C14 C17 1.53(4) . ? C3 C2 1.44(3) . ? C3 C4 1.45(3) . ? C3 C8 1.50(3) . ? C1 C2 1.42(3) . ? C1 C5 1.40(3) . ? C1 C10 1.49(4) . ? C2 C9 1.50(3) . ? C4 C5 1.42(3) . ? C4 C7 1.50(3) . ? C13 C12 1.43(3) . ? C13 C18 1.51(4) . ? C5 C6 1.51(4) . ? C12 C11 1.41(3) . ? C12 C19 1.52(3) . ? C11 C20 1.47(4) . ? C11 C15 1.56(3) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C24 C27 1.54(3) . ? C24 C25 1.46(3) . ? C24 C23 1.38(4) . ? C33 C32 1.44(3) . ? C33 C34 1.41(3) . ? C33 C38 1.50(3) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C36 C35 1.55(3) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C35 C31 1.47(3) . ? C35 C34 1.44(3) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C16 C15 1.46(4) . ? C32 C31 1.45(3) . ? C32 C39 1.53(3) . ? C21 C25 1.40(4) . ? C21 C22 1.47(4) . ? C21 C30 1.50(3) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C40 C31 1.46(3) . ? C25 C26 1.54(4) . ? C23 C28 1.50(3) . ? C23 C22 1.45(3) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C37 C34 1.49(3) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C29 C22 1.50(3) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? 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 Ir1 C3 C2 C1 61.7(14) . . . . ? Ir1 C3 C2 C9 -119(2) . . . . ? Ir1 C3 C4 C5 -61.9(15) . . . . ? Ir1 C3 C4 C7 124(2) . . . . ? Ir1 C1 C2 C3 -61.7(14) . . . . ? Ir1 C1 C2 C9 119(2) . . . . ? Ir1 C1 C5 C4 61.4(16) . . . . ? Ir1 C1 C5 C6 -122(2) . . . . ? Ir1 C4 C5 C1 -60.6(16) . . . . ? Ir1 C4 C5 C6 123(2) . . . . ? Ir2 C14 C13 C12 -61.7(15) . . . . ? Ir2 C14 C13 C18 123(2) . . . . ? Ir2 C14 C15 C11 59.8(15) . . . . ? Ir2 C14 C15 C16 -124(3) . . . . ? Ir2 C13 C12 C11 -62.0(15) . . . . ? Ir2 C13 C12 C19 121(2) . . . . ? Ir2 C12 C11 C20 121(3) . . . . ? Ir2 C12 C11 C15 -62.9(16) . . . . ? Ir2 C11 C15 C14 -60.9(16) . . . . ? Ir2 C11 C15 C16 123(3) . . . . ? Ir3 C24 C25 C21 -64.1(17) . . . . ? Ir3 C24 C25 C26 124(3) . . . . ? Ir3 C24 C23 C28 -125(3) . . . . ? Ir3 C24 C23 C22 63.8(16) . . . . ? Ir3 C21 C25 C24 63.0(16) . . . . ? Ir3 C21 C25 C26 -125(3) . . . . ? Ir3 C21 C22 C23 -61.0(14) . . . . ? Ir3 C21 C22 C29 130(2) . . . . ? Ir3 C23 C22 C21 61.4(14) . . . . ? Ir3 C23 C22 C29 -130(2) . . . . ? Ir4 C33 C32 C31 62.8(15) . . . . ? Ir4 C33 C32 C39 -120(2) . . . . ? Ir4 C33 C34 C35 -61.2(16) . . . . ? Ir4 C33 C34 C37 122(3) . . . . ? Ir4 C35 C31 C32 -61.8(13) . . . . ? Ir4 C35 C31 C40 126(2) . . . . ? Ir4 C35 C34 C33 60.2(16) . . . . ? Ir4 C35 C34 C37 -123(3) . . . . ? Ir4 C32 C31 C35 62.9(13) . . . . ? Ir4 C32 C31 C40 -126(2) . . . . ? C14 C13 C12 Ir2 61.3(15) . . . . ? C14 C13 C12 C11 -1(2) . . . . ? C14 C13 C12 C19 -178(2) . . . . ? C3 C4 C5 Ir1 61.1(14) . . . . ? C3 C4 C5 C1 1(2) . . . . ? C3 C4 C5 C6 -176(2) . . . . ? C2 C3 C4 Ir1 62.6(14) . . . . ? C2 C3 C4 C5 1(2) . . . . ? C2 C3 C4 C7 -174(2) . . . . ? C2 C1 C5 Ir1 -63.0(14) . . . . ? C2 C1 C5 C4 -2(2) . . . . ? C2 C1 C5 C6 175(2) . . . . ? C4 C3 C2 Ir1 -63.4(14) . . . . ? C4 C3 C2 C1 -2(2) . . . . ? C4 C3 C2 C9 177(2) . . . . ? C13 C14 C15 Ir2 -62.2(17) . . . . ? C13 C14 C15 C11 -2(3) . . . . ? C13 C14 C15 C16 174(3) . . . . ? C13 C12 C11 Ir2 62.2(15) . . . . ? C13 C12 C11 C20 -177(2) . . . . ? C13 C12 C11 C15 -1(3) . . . . ? C5 C1 C2 Ir1 63.7(15) . . . . ? C5 C1 C2 C3 2(2) . . . . ? C5 C1 C2 C9 -177(2) . . . . ? C12 C11 C15 Ir2 62.7(15) . . . . ? C12 C11 C15 C14 2(3) . . . . ? C12 C11 C15 C16 -174(2) . . . . ? C24 C23 C22 Ir3 -63.6(16) . . . . ? C24 C23 C22 C21 -2(2) . . . . ? C24 C23 C22 C29 166(2) . . . . ? C33 C32 C31 Ir4 -61.8(15) . . . . ? C33 C32 C31 C35 1(2) . . . . ? C33 C32 C31 C40 173(2) . . . . ? C7 C4 C5 Ir1 -124(2) . . . . ? C7 C4 C5 C1 175(2) . . . . ? C7 C4 C5 C6 -1(4) . . . . ? C36 C35 C31 Ir4 -126.2(19) . . . . ? C36 C35 C31 C32 172.0(18) . . . . ? C36 C35 C31 C40 0(3) . . . . ? C36 C35 C34 Ir4 126.5(18) . . . . ? C36 C35 C34 C33 -173.3(18) . . . . ? C36 C35 C34 C37 4(4) . . . . ? C18 C13 C12 Ir2 -123(2) . . . . ? C18 C13 C12 C11 175(2) . . . . ? C18 C13 C12 C19 -2(4) . . . . ? C19 C12 C11 Ir2 -120(2) . . . . ? C19 C12 C11 C20 1(4) . . . . ? C19 C12 C11 C15 177(2) . . . . ? C10 C1 C2 Ir1 -122(2) . . . . ? C10 C1 C2 C3 176(2) . . . . ? C10 C1 C2 C9 -3(4) . . . . ? C10 C1 C5 Ir1 123(2) . . . . ? C10 C1 C5 C4 -176(2) . . . . ? C10 C1 C5 C6 1(4) . . . . ? C27 C24 C25 Ir3 -120(2) . . . . ? C27 C24 C25 C21 176(2) . . . . ? C27 C24 C25 C26 3(4) . . . . ? C27 C24 C23 Ir3 121(2) . . . . ? C27 C24 C23 C28 -4(4) . . . . ? C27 C24 C23 C22 -175(2) . . . . ? C32 C33 C34 Ir4 62.8(16) . . . . ? C32 C33 C34 C35 2(3) . . . . ? C32 C33 C34 C37 -176(2) . . . . ? C31 C35 C34 Ir4 -61.0(13) . . . . ? C31 C35 C34 C33 -1(2) . . . . ? C31 C35 C34 C37 176(2) . . . . ? C25 C24 C23 Ir3 -60.8(17) . . . . ? C25 C24 C23 C28 174(2) . . . . ? C25 C24 C23 C22 3(3) . . . . ? C25 C21 C22 Ir3 61.6(16) . . . . ? C25 C21 C22 C23 1(2) . . . . ? C25 C21 C22 C29 -168(2) . . . . ? C23 C24 C25 Ir3 61.5(17) . . . . ? C23 C24 C25 C21 -3(3) . . . . ? C23 C24 C25 C26 -175(2) . . . . ? C8 C3 C2 Ir1 120(2) . . . . ? C8 C3 C2 C1 -178.5(19) . . . . ? C8 C3 C2 C9 0(3) . . . . ? C8 C3 C4 Ir1 -121(2) . . . . ? C8 C3 C4 C5 177(2) . . . . ? C8 C3 C4 C7 3(4) . . . . ? C28 C23 C22 Ir3 124(2) . . . . ? C28 C23 C22 C21 -174(2) . . . . ? C28 C23 C22 C29 -6(4) . . . . ? C20 C11 C15 Ir2 -121(2) . . . . ? C20 C11 C15 C14 178(2) . . . . ? C20 C11 C15 C16 2(4) . . . . ? C15 C14 C13 Ir2 63.8(19) . . . . ? C15 C14 C13 C12 2(3) . . . . ? C15 C14 C13 C18 -174(2) . . . . ? C17 C14 C13 Ir2 -127(2) . . . . ? C17 C14 C13 C12 172(2) . . . . ? C17 C14 C13 C18 -4(4) . . . . ? C17 C14 C15 Ir2 128(2) . . . . ? C17 C14 C15 C11 -172(2) . . . . ? C17 C14 C15 C16 4(4) . . . . ? C34 C33 C32 Ir4 -64.6(16) . . . . ? C34 C33 C32 C31 -2(3) . . . . ? C34 C33 C32 C39 175(2) . . . . ? C34 C35 C31 Ir4 61.6(15) . . . . ? C34 C35 C31 C32 0(2) . . . . ? C34 C35 C31 C40 -172(2) . . . . ? C22 C21 C25 Ir3 -61.8(15) . . . . ? C22 C21 C25 C24 1(3) . . . . ? C22 C21 C25 C26 173(2) . . . . ? C39 C32 C31 Ir4 121(2) . . . . ? C39 C32 C31 C35 -176(2) . . . . ? C39 C32 C31 C40 -4(4) . . . . ? C30 C21 C25 Ir3 121(2) . . . . ? C30 C21 C25 C24 -176(2) . . . . ? C30 C21 C25 C26 -3(4) . . . . ? C30 C21 C22 Ir3 -122(2) . . . . ? C30 C21 C22 C23 177(2) . . . . ? C30 C21 C22 C29 8(4) . . . . ? C38 C33 C32 Ir4 121(2) . . . . ? C38 C33 C32 C31 -176.5(18) . . . . ? C38 C33 C32 C39 0(4) . . . . ? C38 C33 C34 Ir4 -122(2) . . . . ? C38 C33 C34 C35 176(2) . . . . ? C38 C33 C34 C37 -1(4) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.783(3) 2 0.217(3)