#------------------------------------------------------------------------------ #$Date: 2023-11-01 04:30:49 +0200 (Wed, 01 Nov 2023) $ #$Revision: 287190 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247614.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_7247614 loop_ _publ_author_name 'Chen, Yi-Sheng' 'Chiu, Siang-Yu' 'Li, Chia-Ying' 'Chen, Tsun-Ren' 'Chen, Jhy-Der' _publ_section_title ; Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions ; _journal_issue 45 _journal_name_full 'RSC Advances' _journal_page_first 31948 _journal_page_last 31961 _journal_paper_doi 10.1039/D3RA07184G _journal_volume 13 _journal_year 2023 _chemical_formula_sum 'C47.25 H37.5 Cl3.5 Ir N2 O6 P' _chemical_formula_weight 1076.54 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2023-09-30 deposited with the CCDC. 2023-10-24 downloaded from the CCDC. ; _cell_angle_alpha 103.2380(15) _cell_angle_beta 90.1227(16) _cell_angle_gamma 117.8150(14) _cell_formula_units_Z 2 _cell_length_a 13.2859(8) _cell_length_b 13.4065(8) _cell_length_c 15.6834(10) _cell_measurement_reflns_used 8725 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 2.34 _cell_volume 2385.7(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1131 _diffrn_reflns_av_unetI/netI 0.1313 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 33139 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 1.747 _exptl_absorpt_coefficient_mu 3.075 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.4424 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.499 _exptl_crystal_description plate _exptl_crystal_F_000 1069 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.770 _refine_diff_density_min -1.671 _refine_diff_density_rms 0.180 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 550 _refine_ls_number_reflns 9373 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.005 _refine_ls_R_factor_all 0.1096 _refine_ls_R_factor_gt 0.0602 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0755P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1364 _refine_ls_wR_factor_ref 0.1565 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6125 _reflns_number_total 9373 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ra07184g2.cif _cod_data_source_block 12687_0m _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'multi_scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_formula_sum 'C47.25 H37.50 Cl3.50 Ir N2 O6 P' _cod_database_code 7247614 _shelx_shelxl_version_number 2017/1 _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 0.459 _shelx_estimated_absorpt_t_max 0.748 _shelx_res_file ; TITL 12687_0m in P-1 12687_0m.res created by SHELXL-2017/1 at 15:37:35 on 02-Dec-2022 CELL 0.71073 13.28590 13.40650 15.68340 103.2380 90.1227 117.8150 ZERR 2.00 0.00080 0.00080 0.00100 0.0015 0.0016 0.0014 LATT 1 SFAC C H N O CL IR P UNIT 94.5 75 4 12 7 2 2 TEMP 23.000 SIZE 0.10 0.10 0.30 L.S. 32 BOND $H FMAP 2 PLAN 20 omit -2 52 omit 0 -1 1 omit 0 0 1 omit -1 1 0 omit 2 -1 1 omit 0 -1 2 omit 0 1 1 omit -1 2 0 omit 1 -3 1 acta dfix 1.78 0.001 C48 Cl4 C48 Cl5 dfix 2.578 0.001 Cl4 Cl5 eadp Cl4 Cl5 WGHT 0.075500 FVAR 0.32406 IR 6 0.690403 0.919891 0.767230 11.00000 0.02922 0.03480 = 0.02941 0.01074 0.00506 0.01729 CL1 5 0.527926 0.932002 0.701221 11.00000 0.03462 0.05448 = 0.03919 0.01604 0.00638 0.02796 CL2 5 0.517415 0.825204 0.353822 11.00000 0.10479 0.14539 = 0.04896 0.02036 -0.01745 0.06758 CL3 5 0.879946 1.368604 1.108561 11.00000 0.10189 0.05099 = 0.05909 -0.00178 -0.00971 0.03570 P 7 0.816000 1.116347 0.757172 11.00000 0.02679 0.03314 = 0.03522 0.01325 0.00711 0.01656 O1 4 0.831290 0.776240 0.576745 11.00000 0.04997 0.05336 = 0.03784 0.00046 0.00830 0.03110 O2 4 0.543587 0.877791 0.996565 11.00000 0.03997 0.05308 = 0.03854 0.01988 0.01480 0.02513 O3 4 0.857963 1.087245 0.373859 11.00000 0.08089 0.17525 = 0.04233 0.05540 0.02137 0.06777 O4 4 1.297835 1.360028 0.943488 11.00000 0.03665 0.08963 = 0.09781 0.02244 -0.00835 0.02749 O5 4 0.640570 1.457946 0.861535 11.00000 0.07658 0.05960 = 0.08219 0.02034 0.03071 0.04931 N1 3 0.726506 0.854103 0.647311 11.00000 0.03416 0.04081 = 0.02261 0.00722 0.00384 0.02103 N2 3 0.650276 0.953440 0.894238 11.00000 0.03402 0.04890 = 0.01955 0.01823 0.01268 0.02657 C1 1 0.694695 0.827973 0.556819 11.00000 0.03710 0.03657 = 0.03137 0.00630 0.00194 0.01581 C2 1 0.618063 0.841602 0.509039 11.00000 0.04819 0.04928 = 0.03911 0.00299 -0.00983 0.02818 AFIX 43 H2A 2 0.572075 0.871168 0.536502 11.00000 -1.20000 AFIX 0 C3 1 0.611770 0.809617 0.418228 11.00000 0.06592 0.06124 = 0.03259 0.00572 -0.00869 0.03066 C4 1 0.681463 0.767116 0.376099 11.00000 0.07841 0.06296 = 0.02564 -0.00069 -0.01305 0.02535 AFIX 43 H4A 2 0.676796 0.749789 0.314841 11.00000 -1.20000 AFIX 0 C5 1 0.755818 0.750543 0.422540 11.00000 0.06451 0.04566 = 0.03386 -0.00867 0.01279 0.01417 AFIX 43 H5A 2 0.801071 0.720117 0.394888 11.00000 -1.20000 AFIX 0 C6 1 0.760643 0.781110 0.512546 11.00000 0.04395 0.04797 = 0.04414 0.01586 0.00678 0.01918 C7 1 0.804537 0.820154 0.655359 11.00000 0.03554 0.03399 = 0.03287 0.00776 0.00873 0.02134 C8 1 0.855900 0.833104 0.739743 11.00000 0.02408 0.04159 = 0.04610 0.01588 0.00348 0.01596 C9 1 0.937386 0.799432 0.753767 11.00000 0.05189 0.07192 = 0.05597 0.02281 0.01001 0.04753 AFIX 43 H9A 2 0.964802 0.767181 0.706778 11.00000 -1.20000 AFIX 0 C10 1 0.976162 0.815597 0.839997 11.00000 0.05274 0.07265 = 0.08185 0.02924 0.00819 0.04771 AFIX 43 H10A 2 1.030998 0.794122 0.851458 11.00000 -1.20000 AFIX 0 C11 1 0.934657 0.863554 0.910321 11.00000 0.04764 0.06573 = 0.05432 0.02407 -0.00571 0.03528 AFIX 43 H11A 2 0.958950 0.870157 0.967970 11.00000 -1.20000 AFIX 0 C12 1 0.857954 0.901073 0.894641 11.00000 0.04529 0.04686 = 0.03519 0.01139 -0.00053 0.02090 AFIX 43 H12A 2 0.834719 0.937258 0.942345 11.00000 -1.20000 AFIX 0 C13 1 0.813780 0.886420 0.808970 11.00000 0.03704 0.03231 = 0.03421 0.01209 0.00976 0.01859 C14 1 0.686410 1.042516 0.971290 11.00000 0.03399 0.05332 = 0.02665 0.01651 0.00516 0.02774 C15 1 0.770952 1.158314 0.995435 11.00000 0.04044 0.03936 = 0.04406 0.01887 0.00853 0.02357 AFIX 43 H15A 2 0.820840 1.191014 0.956172 11.00000 -1.20000 AFIX 0 C16 1 0.778753 1.222591 1.078146 11.00000 0.06236 0.05174 = 0.03240 0.00026 -0.00091 0.04010 C17 1 0.705408 1.174866 1.138189 11.00000 0.07082 0.06954 = 0.03014 -0.00583 -0.00439 0.04751 AFIX 43 H17A 2 0.711428 1.222916 1.193293 11.00000 -1.20000 AFIX 0 C18 1 0.625790 1.060735 1.118589 11.00000 0.05980 0.08238 = 0.02349 0.02231 0.01279 0.04625 AFIX 43 H18A 2 0.578995 1.027888 1.159378 11.00000 -1.20000 AFIX 0 C19 1 0.618236 0.995672 1.033861 11.00000 0.03662 0.05887 = 0.03339 0.01415 0.00591 0.03243 C20 1 0.568131 0.859342 0.911608 11.00000 0.03388 0.05924 = 0.03050 0.02474 0.01275 0.02890 C21 1 0.518244 0.748900 0.849955 11.00000 0.03336 0.03156 = 0.03527 0.01121 -0.00109 0.01233 C22 1 0.429378 0.646042 0.862634 11.00000 0.05112 0.05855 = 0.06488 0.03108 0.01573 0.02645 AFIX 43 H22A 2 0.395491 0.645272 0.914474 11.00000 -1.20000 AFIX 0 C23 1 0.393138 0.544390 0.794819 11.00000 0.08095 0.03545 = 0.07453 0.02778 0.00913 -0.01317 AFIX 43 H23A 2 0.335812 0.473893 0.802149 11.00000 -1.20000 AFIX 0 C24 1 0.439922 0.546948 0.719069 11.00000 0.08573 0.04048 = 0.07793 0.01460 0.00659 0.00121 AFIX 43 H24A 2 0.413265 0.478389 0.674164 11.00000 -1.20000 AFIX 0 C25 1 0.528710 0.651645 0.706341 11.00000 0.07516 0.04082 = 0.04139 0.00253 0.00561 0.00949 AFIX 43 H25A 2 0.559688 0.651250 0.653223 11.00000 -1.20000 AFIX 0 C26 1 0.569964 0.754074 0.771336 11.00000 0.03053 0.05616 = 0.02498 0.00357 0.00113 0.02204 C27 1 0.835181 1.117491 0.642022 11.00000 0.02949 0.03344 = 0.03829 0.01728 0.01343 0.01422 C28 1 0.920598 1.101366 0.599106 11.00000 0.03503 0.07820 = 0.05016 0.03525 0.01696 0.03462 AFIX 43 H28A 2 0.976700 1.097790 0.631870 11.00000 -1.20000 AFIX 0 C29 1 0.924380 1.090603 0.509892 11.00000 0.04912 0.09606 = 0.04393 0.03111 0.02629 0.04203 AFIX 43 H29A 2 0.980967 1.077337 0.483137 11.00000 -1.20000 AFIX 0 C30 1 0.845286 1.099326 0.460356 11.00000 0.04658 0.08274 = 0.03871 0.03520 0.00840 0.02402 C31 1 0.759914 1.117264 0.500808 11.00000 0.05029 0.07545 = 0.05164 0.02263 -0.00154 0.03554 AFIX 43 H31A 2 0.706270 1.124015 0.467759 11.00000 -1.20000 AFIX 0 C32 1 0.754496 1.125099 0.590008 11.00000 0.05610 0.07368 = 0.04194 0.02001 0.01270 0.04693 AFIX 43 H32A 2 0.696097 1.135632 0.615962 11.00000 -1.20000 AFIX 0 C33 1 0.777846 1.090856 0.317691 11.00000 0.08567 0.23952 = 0.04742 0.06293 0.01193 0.07947 AFIX 33 H33A 2 0.797227 1.081202 0.258512 11.00000 -1.50000 H33B 2 0.702536 1.029090 0.318955 11.00000 -1.50000 H33C 2 0.779046 1.164742 0.337238 11.00000 -1.50000 AFIX 0 C34 1 0.962696 1.191911 0.814820 11.00000 0.03216 0.03771 = 0.03147 0.01060 0.00368 0.01472 C35 1 1.012675 1.303573 0.872325 11.00000 0.04096 0.04973 = 0.05794 0.01110 0.00929 0.02227 AFIX 43 H35A 2 0.971336 1.344278 0.882293 11.00000 -1.20000 AFIX 0 C36 1 1.121238 1.353480 0.913942 11.00000 0.04168 0.04955 = 0.06295 0.00458 -0.00937 0.01416 AFIX 43 H36A 2 1.152141 1.427067 0.953303 11.00000 -1.20000 AFIX 0 C37 1 1.187441 1.296562 0.898845 11.00000 0.02711 0.08547 = 0.06108 0.04251 0.00496 0.01703 C38 1 1.139500 1.184579 0.842221 11.00000 0.02453 0.05388 = 0.06583 0.02429 0.00759 0.01942 AFIX 43 H38A 2 1.181990 1.145105 0.831895 11.00000 -1.20000 AFIX 0 C39 1 1.029496 1.133383 0.802046 11.00000 0.03695 0.04691 = 0.04676 0.01997 0.00940 0.02059 AFIX 43 H39A 2 0.997348 1.058043 0.765261 11.00000 -1.20000 AFIX 0 C40 1 1.367697 1.310067 0.935663 11.00000 0.06227 0.16855 = 0.11671 0.02150 -0.00822 0.07691 AFIX 33 H40A 2 1.440723 1.364345 0.970116 11.00000 -1.50000 H40B 2 1.333172 1.240860 0.956572 11.00000 -1.50000 H40C 2 1.378265 1.289905 0.874805 11.00000 -1.50000 AFIX 0 C41 1 0.766689 1.224397 0.791556 11.00000 0.03028 0.03564 = 0.04419 0.01794 0.00869 0.02061 C42 1 0.821089 1.330748 0.771346 11.00000 0.03617 0.04061 = 0.05991 0.01764 0.01979 0.02281 AFIX 43 H42A 2 0.884105 1.347420 0.740301 11.00000 -1.20000 AFIX 0 C43 1 0.784823 1.413094 0.795801 11.00000 0.04515 0.03717 = 0.05540 0.01872 0.01870 0.01998 AFIX 43 H43A 2 0.825751 1.485846 0.784353 11.00000 -1.20000 AFIX 0 C44 1 0.687793 1.387124 0.837224 11.00000 0.04425 0.03936 = 0.05253 0.00097 0.00231 0.03104 C45 1 0.633393 1.281260 0.858885 11.00000 0.04172 0.05441 = 0.03369 0.01360 0.01527 0.02917 AFIX 43 H45A 2 0.570508 1.264795 0.890060 11.00000 -1.20000 AFIX 0 C46 1 0.670752 1.200099 0.835095 11.00000 0.04095 0.03583 = 0.03256 0.01421 0.01290 0.02396 AFIX 43 H46A 2 0.631288 1.128340 0.848346 11.00000 -1.20000 AFIX 0 C47 1 0.693932 1.570114 0.841860 11.00000 0.12208 0.08349 = 0.11594 0.06252 0.06440 0.08397 AFIX 33 H47A 2 0.651818 1.610833 0.862631 11.00000 -1.50000 H47B 2 0.771439 1.615010 0.870646 11.00000 -1.50000 H47C 2 0.694081 1.559204 0.779200 11.00000 -1.50000 AFIX 0 C48 1 0.661615 1.395948 0.453967 10.25000 -1.50000 AFIX 3 H48A 2 0.593745 1.324108 0.426887 10.25000 -1.20000 H48B 2 0.703005 1.431958 0.409827 10.25000 -1.20000 AFIX 0 CL4 5 0.729633 1.361327 0.531782 10.25000 0.16555 CL5 5 0.617245 1.475446 0.538050 10.25000 0.16555 part 1 O6' 4 0.887533 1.567507 0.323985 10.50000 0.16398 part 2 O6 4 0.923958 1.563500 0.397007 10.50000 0.34728 part 0 HKLF 4 REM 12687_0m in P-1 REM R1 = 0.0602 for 6125 Fo > 4sig(Fo) and 0.1096 for all 9373 data REM 550 parameters refined using 3 restraints END WGHT 0.0756 0.0000 REM Highest difference peak 1.770, deepest hole -1.671, 1-sigma level 0.180 Q1 1 0.9810 1.4313 0.3526 11.00000 0.05 1.77 Q2 1 0.6759 1.4648 0.5435 11.00000 0.05 1.52 Q3 1 0.9272 1.2340 0.6989 11.00000 0.05 1.41 Q4 1 0.6580 0.8830 0.7101 11.00000 0.05 1.32 Q5 1 0.5738 1.4687 0.5272 11.00000 0.05 1.31 Q6 1 0.7782 1.4155 0.4064 11.00000 0.05 1.23 Q7 1 0.7201 0.9545 0.8253 11.00000 0.05 1.23 Q8 1 0.6229 0.9110 0.7793 11.00000 0.05 1.17 Q9 1 0.6626 1.3595 0.4770 11.00000 0.05 1.09 Q10 1 0.7563 0.9257 0.7542 11.00000 0.05 1.04 Q11 1 0.6457 0.8181 0.8013 11.00000 0.05 0.91 Q12 1 0.7801 1.4739 0.5810 11.00000 0.05 0.88 Q13 1 0.6426 0.7913 0.7575 11.00000 0.05 0.85 Q14 1 0.8007 1.0283 0.8007 11.00000 0.05 0.81 Q15 1 0.7797 1.0466 0.7818 11.00000 0.05 0.79 Q16 1 0.8223 1.5017 0.4745 11.00000 0.05 0.71 Q17 1 0.7394 1.0135 0.7290 11.00000 0.05 0.71 Q18 1 0.8733 1.1502 0.7244 11.00000 0.05 0.68 Q19 1 0.5773 0.8031 0.7361 11.00000 0.05 0.66 Q20 1 0.5962 0.9217 0.7038 11.00000 0.05 0.66 ; _shelx_res_checksum 47626 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ir Ir 0.69040(3) 0.91989(3) 0.76723(2) 0.02990(14) Uani 1 1 d . . . . . Cl1 Cl 0.52793(19) 0.9320(2) 0.70122(15) 0.0393(6) Uani 1 1 d . . . . . Cl2 Cl 0.5174(3) 0.8252(4) 0.3538(2) 0.0975(13) Uani 1 1 d . . . . . Cl3 Cl 0.8799(3) 1.3686(3) 1.1086(2) 0.0741(9) Uani 1 1 d . . . . . P P 0.81600(19) 1.1163(2) 0.75717(16) 0.0300(6) Uani 1 1 d . . . . . O1 O 0.8313(6) 0.7762(6) 0.5767(4) 0.0465(18) Uani 1 1 d . . . . . O2 O 0.5436(5) 0.8778(6) 0.9966(4) 0.0412(16) Uani 1 1 d . . . . . O3 O 0.8580(7) 1.0872(10) 0.3739(5) 0.092(3) Uani 1 1 d . . . . . O4 O 1.2978(6) 1.3600(8) 0.9435(6) 0.076(3) Uani 1 1 d . . . . . O5 O 0.6406(7) 1.4579(7) 0.8615(5) 0.065(2) Uani 1 1 d . . . . . N1 N 0.7265(6) 0.8541(6) 0.6473(5) 0.0315(18) Uani 1 1 d . . . . . N2 N 0.6503(6) 0.9534(7) 0.8942(4) 0.0296(17) Uani 1 1 d . . . . . C1 C 0.6947(8) 0.8280(8) 0.5568(6) 0.036(2) Uani 1 1 d . . . . . C2 C 0.6181(8) 0.8416(9) 0.5090(6) 0.045(3) Uani 1 1 d . . . . . H2A H 0.572075 0.871168 0.536502 0.054 Uiso 1 1 calc R U . . . C3 C 0.6118(10) 0.8096(10) 0.4182(7) 0.054(3) Uani 1 1 d . . . . . C4 C 0.6815(10) 0.7671(10) 0.3761(7) 0.062(3) Uani 1 1 d . . . . . H4A H 0.676796 0.749789 0.314841 0.074 Uiso 1 1 calc R U . . . C5 C 0.7558(10) 0.7505(9) 0.4225(7) 0.057(3) Uani 1 1 d . . . . . H5A H 0.801071 0.720117 0.394888 0.068 Uiso 1 1 calc R U . . . C6 C 0.7606(8) 0.7811(9) 0.5125(7) 0.046(3) Uani 1 1 d . . . . . C7 C 0.8045(7) 0.8202(8) 0.6554(6) 0.032(2) Uani 1 1 d . . . . . C8 C 0.8559(7) 0.8331(8) 0.7397(6) 0.036(2) Uani 1 1 d . . . . . C9 C 0.9374(9) 0.7994(10) 0.7538(7) 0.051(3) Uani 1 1 d . . . . . H9A H 0.964802 0.767181 0.706778 0.062 Uiso 1 1 calc R U . . . C10 C 0.9762(9) 0.8156(10) 0.8400(8) 0.060(3) Uani 1 1 d . . . . . H10A H 1.030998 0.794122 0.851458 0.072 Uiso 1 1 calc R U . . . C11 C 0.9347(8) 0.8636(9) 0.9103(7) 0.051(3) Uani 1 1 d . . . . . H11A H 0.958950 0.870157 0.967970 0.061 Uiso 1 1 calc R U . . . C12 C 0.8580(8) 0.9011(9) 0.8946(6) 0.043(2) Uani 1 1 d . . . . . H12A H 0.834719 0.937258 0.942345 0.051 Uiso 1 1 calc R U . . . C13 C 0.8138(7) 0.8864(8) 0.8090(6) 0.033(2) Uani 1 1 d . . . . . C14 C 0.6864(8) 1.0425(9) 0.9713(6) 0.034(2) Uani 1 1 d . . . . . C15 C 0.7710(8) 1.1583(8) 0.9954(6) 0.038(2) Uani 1 1 d . . . . . H15A H 0.820840 1.191014 0.956172 0.046 Uiso 1 1 calc R U . . . C16 C 0.7788(9) 1.2226(9) 1.0781(6) 0.046(3) Uani 1 1 d . . . . . C17 C 0.7054(10) 1.1749(11) 1.1382(7) 0.055(3) Uani 1 1 d . . . . . H17A H 0.711428 1.222916 1.193293 0.066 Uiso 1 1 calc R U . . . C18 C 0.6258(9) 1.0607(11) 1.1186(6) 0.049(3) Uani 1 1 d . . . . . H18A H 0.578995 1.027888 1.159378 0.058 Uiso 1 1 calc R U . . . C19 C 0.6182(8) 0.9957(9) 1.0339(6) 0.039(2) Uani 1 1 d . . . . . C20 C 0.5681(8) 0.8593(9) 0.9116(6) 0.036(2) Uani 1 1 d . . . . . C21 C 0.5182(8) 0.7489(8) 0.8500(6) 0.034(2) Uani 1 1 d . . . . . C22 C 0.4294(9) 0.6460(10) 0.8626(8) 0.055(3) Uani 1 1 d . . . . . H22A H 0.395491 0.645272 0.914474 0.066 Uiso 1 1 calc R U . . . C23 C 0.3931(11) 0.5444(10) 0.7948(9) 0.078(4) Uani 1 1 d . . . . . H23A H 0.335812 0.473893 0.802149 0.094 Uiso 1 1 calc R U . . . C24 C 0.4399(11) 0.5469(11) 0.7191(9) 0.080(4) Uani 1 1 d . . . . . H24A H 0.413265 0.478389 0.674164 0.096 Uiso 1 1 calc R U . . . C25 C 0.5287(10) 0.6516(9) 0.7063(7) 0.062(3) Uani 1 1 d . . . . . H25A H 0.559688 0.651250 0.653223 0.074 Uiso 1 1 calc R U . . . C26 C 0.5700(8) 0.7541(9) 0.7713(6) 0.038(2) Uani 1 1 d . . . . . C27 C 0.8352(7) 1.1175(8) 0.6420(6) 0.033(2) Uani 1 1 d . . . . . C28 C 0.9206(8) 1.1014(10) 0.5991(7) 0.048(3) Uani 1 1 d . . . . . H28A H 0.976700 1.097790 0.631870 0.057 Uiso 1 1 calc R U . . . C29 C 0.9244(9) 1.0906(11) 0.5099(7) 0.058(3) Uani 1 1 d . . . . . H29A H 0.980967 1.077337 0.483137 0.069 Uiso 1 1 calc R U . . . C30 C 0.8453(9) 1.0993(10) 0.4604(7) 0.055(3) Uani 1 1 d . . . . . C31 C 0.7599(9) 1.1173(10) 0.5008(7) 0.056(3) Uani 1 1 d . . . . . H31A H 0.706270 1.124015 0.467759 0.067 Uiso 1 1 calc R U . . . C32 C 0.7545(9) 1.1251(9) 0.5900(7) 0.050(3) Uani 1 1 d . . . . . H32A H 0.696097 1.135632 0.615962 0.060 Uiso 1 1 calc R U . . . C33 C 0.7778(12) 1.0909(17) 0.3177(8) 0.119(7) Uani 1 1 d . . . . . H33A H 0.797227 1.081202 0.258512 0.178 Uiso 1 1 calc R U . . . H33B H 0.702536 1.029090 0.318955 0.178 Uiso 1 1 calc R U . . . H33C H 0.779046 1.164742 0.337238 0.178 Uiso 1 1 calc R U . . . C34 C 0.9627(7) 1.1919(8) 0.8148(6) 0.034(2) Uani 1 1 d . . . . . C35 C 1.0127(8) 1.3036(9) 0.8723(7) 0.050(3) Uani 1 1 d . . . . . H35A H 0.971336 1.344278 0.882293 0.060 Uiso 1 1 calc R U . . . C36 C 1.1212(9) 1.3535(10) 0.9139(8) 0.056(3) Uani 1 1 d . . . . . H36A H 1.152141 1.427067 0.953303 0.068 Uiso 1 1 calc R U . . . C37 C 1.1874(8) 1.2966(11) 0.8988(8) 0.058(3) Uani 1 1 d . . . . . C38 C 1.1395(8) 1.1846(10) 0.8422(7) 0.046(3) Uani 1 1 d . . . . . H38A H 1.181990 1.145105 0.831895 0.055 Uiso 1 1 calc R U . . . C39 C 1.0295(8) 1.1334(9) 0.8020(6) 0.042(2) Uani 1 1 d . . . . . H39A H 0.997348 1.058043 0.765261 0.050 Uiso 1 1 calc R U . . . C40 C 1.3677(11) 1.3101(15) 0.9357(10) 0.110(6) Uani 1 1 d . . . . . H40A H 1.440723 1.364345 0.970116 0.165 Uiso 1 1 calc R U . . . H40B H 1.333172 1.240860 0.956572 0.165 Uiso 1 1 calc R U . . . H40C H 1.378265 1.289905 0.874805 0.165 Uiso 1 1 calc R U . . . C41 C 0.7667(7) 1.2244(8) 0.7916(6) 0.033(2) Uani 1 1 d . . . . . C42 C 0.8211(8) 1.3307(8) 0.7713(7) 0.043(3) Uani 1 1 d . . . . . H42A H 0.884105 1.347420 0.740301 0.051 Uiso 1 1 calc R U . . . C43 C 0.7848(8) 1.4131(9) 0.7958(7) 0.045(3) Uani 1 1 d . . . . . H43A H 0.825751 1.485846 0.784353 0.053 Uiso 1 1 calc R U . . . C44 C 0.6878(8) 1.3871(9) 0.8372(7) 0.043(3) Uani 1 1 d . . . . . C45 C 0.6334(8) 1.2813(9) 0.8589(6) 0.040(2) Uani 1 1 d . . . . . H45A H 0.570508 1.264795 0.890060 0.048 Uiso 1 1 calc R U . . . C46 C 0.6708(8) 1.2001(8) 0.8351(6) 0.033(2) Uani 1 1 d . . . . . H46A H 0.631288 1.128340 0.848346 0.040 Uiso 1 1 calc R U . . . C47 C 0.6939(12) 1.5701(11) 0.8419(9) 0.086(5) Uani 1 1 d . . . . . H47A H 0.651818 1.610833 0.862631 0.129 Uiso 1 1 calc R U . . . H47B H 0.771439 1.615010 0.870646 0.129 Uiso 1 1 calc R U . . . H47C H 0.694081 1.559204 0.779200 0.129 Uiso 1 1 calc R U . . . C48 C 0.662(2) 1.396(2) 0.4540(10) 0.129 Uiso 0.25 1 d D U P . . H48A H 0.593745 1.324108 0.426887 0.103 Uiso 0.25 1 d R U P . . H48B H 0.703005 1.431958 0.409827 0.103 Uiso 0.25 1 d R U P . . Cl4 Cl 0.7296(15) 1.3613(15) 0.5318(14) 0.166(6) Uiso 0.25 1 d D . P . . Cl5 Cl 0.6172(15) 1.4754(15) 0.5380(14) 0.166(6) Uiso 0.25 1 d D . P . . O6' O 0.888(3) 1.568(3) 0.324(2) 0.164(11) Uiso 0.5 1 d . . P A 1 O6 O 0.924(5) 1.564(5) 0.397(4) 0.35(3) Uiso 0.5 1 d . . P B 2 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 Ir 0.0292(2) 0.0348(2) 0.0294(2) 0.01074(16) 0.00506(15) 0.01729(17) Cl1 0.0346(13) 0.0545(16) 0.0392(14) 0.0160(12) 0.0064(11) 0.0280(12) Cl2 0.105(3) 0.145(4) 0.049(2) 0.020(2) -0.0175(19) 0.068(3) Cl3 0.102(3) 0.0510(19) 0.059(2) -0.0018(15) -0.0097(18) 0.0357(18) P 0.0268(12) 0.0331(14) 0.0352(14) 0.0133(11) 0.0071(11) 0.0166(11) O1 0.050(4) 0.053(5) 0.038(4) 0.000(3) 0.008(3) 0.031(4) O2 0.040(4) 0.053(5) 0.039(4) 0.020(4) 0.015(3) 0.025(4) O3 0.081(6) 0.175(10) 0.042(5) 0.055(6) 0.021(4) 0.068(7) O4 0.037(5) 0.090(7) 0.098(7) 0.022(5) -0.008(4) 0.027(5) O5 0.077(5) 0.060(5) 0.082(6) 0.020(5) 0.031(5) 0.049(5) N1 0.034(4) 0.041(5) 0.023(4) 0.007(4) 0.004(3) 0.021(4) N2 0.034(4) 0.049(5) 0.020(4) 0.018(4) 0.013(3) 0.027(4) C1 0.037(6) 0.037(6) 0.031(5) 0.006(5) 0.002(4) 0.016(5) C2 0.048(6) 0.049(7) 0.039(6) 0.003(5) -0.010(5) 0.028(6) C3 0.066(8) 0.061(8) 0.033(6) 0.006(6) -0.009(6) 0.031(7) C4 0.078(9) 0.063(8) 0.026(6) -0.001(6) -0.013(6) 0.025(7) C5 0.065(8) 0.046(7) 0.034(6) -0.009(5) 0.013(6) 0.014(6) C6 0.044(6) 0.048(7) 0.044(7) 0.016(5) 0.007(5) 0.019(5) C7 0.036(5) 0.034(5) 0.033(5) 0.008(4) 0.009(4) 0.021(5) C8 0.024(5) 0.042(6) 0.046(6) 0.016(5) 0.003(4) 0.016(5) C9 0.052(7) 0.072(8) 0.056(7) 0.023(6) 0.010(6) 0.048(6) C10 0.053(7) 0.073(8) 0.082(9) 0.029(7) 0.008(6) 0.048(7) C11 0.048(6) 0.066(8) 0.054(7) 0.024(6) -0.006(5) 0.035(6) C12 0.045(6) 0.047(6) 0.035(6) 0.011(5) -0.001(5) 0.021(5) C13 0.037(5) 0.032(5) 0.034(5) 0.012(4) 0.010(4) 0.019(5) C14 0.034(5) 0.053(7) 0.027(5) 0.017(5) 0.005(4) 0.028(5) C15 0.040(6) 0.039(6) 0.044(6) 0.019(5) 0.009(5) 0.024(5) C16 0.062(7) 0.052(7) 0.032(6) 0.000(5) -0.001(5) 0.040(6) C17 0.071(8) 0.070(9) 0.030(6) -0.006(6) -0.004(6) 0.048(7) C18 0.060(7) 0.082(9) 0.023(6) 0.022(6) 0.013(5) 0.046(7) C19 0.037(6) 0.059(7) 0.033(6) 0.014(5) 0.006(5) 0.032(6) C20 0.034(5) 0.059(7) 0.030(5) 0.025(5) 0.013(4) 0.029(5) C21 0.033(5) 0.032(6) 0.035(6) 0.011(5) -0.001(4) 0.012(5) C22 0.051(7) 0.059(8) 0.065(8) 0.031(7) 0.016(6) 0.026(6) C23 0.081(10) 0.035(7) 0.075(10) 0.028(7) 0.009(8) -0.013(7) C24 0.086(10) 0.040(8) 0.078(10) 0.015(7) 0.007(8) 0.001(7) C25 0.075(8) 0.041(7) 0.041(7) 0.003(6) 0.006(6) 0.009(6) C26 0.031(5) 0.056(7) 0.025(5) 0.004(5) 0.001(4) 0.022(5) C27 0.029(5) 0.033(5) 0.038(6) 0.017(5) 0.013(4) 0.014(4) C28 0.035(6) 0.078(8) 0.050(7) 0.035(6) 0.017(5) 0.035(6) C29 0.049(7) 0.096(10) 0.044(7) 0.031(7) 0.026(5) 0.042(7) C30 0.047(7) 0.083(9) 0.039(6) 0.035(6) 0.008(5) 0.024(6) C31 0.050(7) 0.075(8) 0.052(7) 0.023(6) -0.002(6) 0.036(6) C32 0.056(7) 0.074(8) 0.042(6) 0.020(6) 0.013(5) 0.047(6) C33 0.086(11) 0.24(2) 0.047(8) 0.063(11) 0.012(8) 0.079(13) C34 0.032(5) 0.038(6) 0.031(5) 0.011(5) 0.004(4) 0.015(5) C35 0.041(6) 0.050(7) 0.058(7) 0.011(6) 0.009(5) 0.022(6) C36 0.042(7) 0.050(7) 0.063(8) 0.005(6) -0.009(6) 0.014(6) C37 0.027(6) 0.085(10) 0.061(8) 0.043(7) 0.005(5) 0.017(6) C38 0.025(5) 0.054(7) 0.066(8) 0.024(6) 0.008(5) 0.019(5) C39 0.037(6) 0.047(6) 0.047(6) 0.020(5) 0.009(5) 0.021(5) C40 0.062(9) 0.169(17) 0.117(13) 0.022(12) -0.008(9) 0.077(11) C41 0.030(5) 0.036(6) 0.044(6) 0.018(5) 0.009(4) 0.021(5) C42 0.036(6) 0.041(6) 0.060(7) 0.018(5) 0.020(5) 0.023(5) C43 0.045(6) 0.037(6) 0.055(7) 0.019(5) 0.019(5) 0.020(5) C44 0.044(6) 0.039(6) 0.053(7) 0.001(5) 0.002(5) 0.031(5) C45 0.042(6) 0.054(7) 0.034(6) 0.014(5) 0.015(5) 0.029(5) C46 0.041(5) 0.036(5) 0.033(5) 0.014(4) 0.013(4) 0.024(5) C47 0.122(12) 0.083(10) 0.116(12) 0.063(9) 0.064(10) 0.084(10) 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' N N 0.0061 0.0033 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 C13 Ir N1 80.7(3) . . ? C13 Ir C26 88.3(4) . . ? N1 Ir C26 90.5(3) . . ? C13 Ir N2 91.3(3) . . ? N1 Ir N2 167.5(3) . . ? C26 Ir N2 79.5(3) . . ? C13 Ir P 97.3(3) . . ? N1 Ir P 90.2(2) . . ? C26 Ir P 174.3(3) . . ? N2 Ir P 100.5(2) . . ? C13 Ir Cl1 171.6(3) . . ? N1 Ir Cl1 93.4(2) . . ? C26 Ir Cl1 85.8(3) . . ? N2 Ir Cl1 93.40(19) . . ? P Ir Cl1 88.58(8) . . ? C27 P C41 101.9(4) . . ? C27 P C34 104.4(4) . . ? C41 P C34 103.0(4) . . ? C27 P Ir 110.2(3) . . ? C41 P Ir 117.5(3) . . ? C34 P Ir 118.0(3) . . ? C7 O1 C6 104.5(7) . . ? C20 O2 C19 103.8(7) . . ? C30 O3 C33 118.4(10) . . ? C40 O4 C37 119.2(11) . . ? C44 O5 C47 118.3(8) . . ? C7 N1 C1 106.1(7) . . ? C7 N1 Ir 112.1(6) . . ? C1 N1 Ir 141.8(6) . . ? C20 N2 C14 107.0(7) . . ? C20 N2 Ir 112.1(6) . . ? C14 N2 Ir 140.7(6) . . ? C2 C1 N1 132.8(9) . . ? C2 C1 C6 119.4(9) . . ? N1 C1 C6 107.8(8) . . ? C1 C2 C3 117.2(10) . . ? C1 C2 H2A 121.4 . . ? C3 C2 H2A 121.4 . . ? C2 C3 C4 122.1(10) . . ? C2 C3 Cl2 119.6(9) . . ? C4 C3 Cl2 118.2(8) . . ? C5 C4 C3 121.3(10) . . ? C5 C4 H4A 119.3 . . ? C3 C4 H4A 119.3 . . ? C4 C5 C6 116.2(11) . . ? C4 C5 H5A 121.9 . . ? C6 C5 H5A 121.9 . . ? C5 C6 C1 123.7(10) . . ? C5 C6 O1 128.5(10) . . ? C1 C6 O1 107.7(8) . . ? N1 C7 O1 113.9(8) . . ? N1 C7 C8 121.4(8) . . ? O1 C7 C8 124.7(8) . . ? C9 C8 C13 123.7(9) . . ? C9 C8 C7 125.0(9) . . ? C13 C8 C7 111.3(8) . . ? C10 C9 C8 117.5(10) . . ? C10 C9 H9A 121.3 . . ? C8 C9 H9A 121.3 . . ? C9 C10 C11 121.2(10) . . ? C9 C10 H10A 119.4 . . ? C11 C10 H10A 119.4 . . ? C12 C11 C10 120.1(10) . . ? C12 C11 H11A 119.9 . . ? C10 C11 H11A 119.9 . . ? C11 C12 C13 121.9(10) . . ? C11 C12 H12A 119.1 . . ? C13 C12 H12A 119.1 . . ? C12 C13 C8 115.5(8) . . ? C12 C13 Ir 130.0(7) . . ? C8 C13 Ir 114.3(6) . . ? C15 C14 N2 134.4(8) . . ? C15 C14 C19 118.9(9) . . ? N2 C14 C19 106.7(9) . . ? C16 C15 C14 117.9(9) . . ? C16 C15 H15A 121.0 . . ? C14 C15 H15A 121.0 . . ? C15 C16 C17 121.9(10) . . ? C15 C16 Cl3 118.9(8) . . ? C17 C16 Cl3 119.2(8) . . ? C18 C17 C16 121.9(10) . . ? C18 C17 H17A 119.1 . . ? C16 C17 H17A 119.1 . . ? C17 C18 C19 115.8(10) . . ? C17 C18 H18A 122.1 . . ? C19 C18 H18A 122.1 . . ? C18 C19 C14 123.4(10) . . ? C18 C19 O2 127.6(9) . . ? C14 C19 O2 109.0(8) . . ? N2 C20 O2 113.4(8) . . ? N2 C20 C21 122.4(8) . . ? O2 C20 C21 124.0(8) . . ? C22 C21 C20 125.8(9) . . ? C22 C21 C26 122.8(9) . . ? C20 C21 C26 111.4(8) . . ? C23 C22 C21 117.6(10) . . ? C23 C22 H22A 121.2 . . ? C21 C22 H22A 121.2 . . ? C24 C23 C22 120.8(11) . . ? C24 C23 H23A 119.6 . . ? C22 C23 H23A 119.6 . . ? C23 C24 C25 121.2(12) . . ? C23 C24 H24A 119.4 . . ? C25 C24 H24A 119.4 . . ? C26 C25 C24 120.8(11) . . ? C26 C25 H25A 119.6 . . ? C24 C25 H25A 119.6 . . ? C25 C26 C21 116.7(9) . . ? C25 C26 Ir 128.7(8) . . ? C21 C26 Ir 114.4(7) . . ? C28 C27 C32 116.6(9) . . ? C28 C27 P 124.2(7) . . ? C32 C27 P 119.0(7) . . ? C29 C28 C27 122.1(9) . . ? C29 C28 H28A 118.9 . . ? C27 C28 H28A 118.9 . . ? C30 C29 C28 120.4(10) . . ? C30 C29 H29A 119.8 . . ? C28 C29 H29A 119.8 . . ? O3 C30 C29 114.8(10) . . ? O3 C30 C31 125.9(10) . . ? C29 C30 C31 119.3(10) . . ? C32 C31 C30 120.3(10) . . ? C32 C31 H31A 119.9 . . ? C30 C31 H31A 119.9 . . ? C31 C32 C27 121.3(9) . . ? C31 C32 H32A 119.3 . . ? C27 C32 H32A 119.3 . . ? O3 C33 H33A 109.5 . . ? O3 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? O3 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C35 C34 C39 117.4(9) . . ? C35 C34 P 123.8(7) . . ? C39 C34 P 118.7(7) . . ? C36 C35 C34 120.7(10) . . ? C36 C35 H35A 119.7 . . ? C34 C35 H35A 119.7 . . ? C35 C36 C37 121.4(11) . . ? C35 C36 H36A 119.3 . . ? C37 C36 H36A 119.3 . . ? O4 C37 C38 126.0(11) . . ? O4 C37 C36 114.9(12) . . ? C38 C37 C36 119.2(9) . . ? C39 C38 C37 119.3(10) . . ? C39 C38 H38A 120.3 . . ? C37 C38 H38A 120.3 . . ? C38 C39 C34 121.9(10) . . ? C38 C39 H39A 119.0 . . ? C34 C39 H39A 119.0 . . ? O4 C40 H40A 109.5 . . ? O4 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? O4 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 C46 117.9(8) . . ? C42 C41 P 120.9(7) . . ? C46 C41 P 121.1(7) . . ? C43 C42 C41 122.0(9) . . ? C43 C42 H42A 119.0 . . ? C41 C42 H42A 119.0 . . ? C44 C43 C42 119.7(9) . . ? C44 C43 H43A 120.2 . . ? C42 C43 H43A 120.2 . . ? O5 C44 C43 125.7(9) . . ? O5 C44 C45 115.6(9) . . ? C43 C44 C45 118.7(9) . . ? C46 C45 C44 121.1(9) . . ? C46 C45 H45A 119.4 . . ? C44 C45 H45A 119.4 . . ? C45 C46 C41 120.5(9) . . ? C45 C46 H46A 119.8 . . ? C41 C46 H46A 119.8 . . ? O5 C47 H47A 109.5 . . ? O5 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? O5 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? Cl4 C48 Cl5 92.78(7) . . ? Cl4 C48 H48A 105.2 . . ? Cl5 C48 H48A 106.1 . . ? Cl4 C48 H48B 120.4 . . ? Cl5 C48 H48B 119.5 . . ? H48A C48 H48B 110.5 . . ? 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 Ir C13 2.033(9) . ? Ir N1 2.046(7) . ? Ir C26 2.062(10) . ? Ir N2 2.067(7) . ? Ir P 2.416(2) . ? Ir Cl1 2.480(2) . ? Cl2 C3 1.724(11) . ? Cl3 C16 1.726(11) . ? P C27 1.827(9) . ? P C41 1.830(9) . ? P C34 1.836(9) . ? O1 C7 1.363(10) . ? O1 C6 1.408(12) . ? O2 C20 1.367(10) . ? O2 C19 1.391(12) . ? O3 C30 1.349(12) . ? O3 C33 1.405(14) . ? O4 C40 1.367(14) . ? O4 C37 1.387(12) . ? O5 C44 1.353(11) . ? O5 C47 1.441(13) . ? N1 C7 1.328(11) . ? N1 C1 1.395(11) . ? N2 C20 1.316(11) . ? N2 C14 1.385(11) . ? C1 C2 1.365(12) . ? C1 C6 1.400(13) . ? C2 C3 1.380(14) . ? C2 H2A 0.9300 . ? C3 C4 1.393(15) . ? C4 C5 1.353(15) . ? C4 H4A 0.9300 . ? C5 C6 1.369(14) . ? C5 H5A 0.9300 . ? C7 C8 1.424(12) . ? C8 C9 1.387(12) . ? C8 C13 1.422(12) . ? C9 C10 1.378(14) . ? C9 H9A 0.9300 . ? C10 C11 1.394(15) . ? C10 H10A 0.9300 . ? C11 C12 1.373(13) . ? C11 H11A 0.9300 . ? C12 C13 1.399(12) . ? C12 H12A 0.9300 . ? C14 C15 1.384(13) . ? C14 C19 1.390(12) . ? C15 C16 1.357(13) . ? C15 H15A 0.9300 . ? C16 C17 1.394(15) . ? C17 C18 1.352(15) . ? C17 H17A 0.9300 . ? C18 C19 1.387(13) . ? C18 H18A 0.9300 . ? C20 C21 1.411(13) . ? C21 C22 1.394(13) . ? C21 C26 1.413(12) . ? C22 C23 1.393(16) . ? C22 H22A 0.9300 . ? C23 C24 1.342(17) . ? C23 H23A 0.9300 . ? C24 C25 1.409(15) . ? C24 H24A 0.9300 . ? C25 C26 1.371(13) . ? C25 H25A 0.9300 . ? C27 C28 1.398(12) . ? C27 C32 1.400(13) . ? C28 C29 1.377(13) . ? C28 H28A 0.9300 . ? C29 C30 1.369(14) . ? C29 H29A 0.9300 . ? C30 C31 1.391(14) . ? C31 C32 1.383(14) . ? C31 H31A 0.9300 . ? C32 H32A 0.9300 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 C35 1.395(13) . ? C34 C39 1.422(12) . ? C35 C36 1.360(14) . ? C35 H35A 0.9300 . ? C36 C37 1.399(15) . ? C36 H36A 0.9300 . ? C37 C38 1.394(15) . ? C38 C39 1.366(13) . ? C38 H38A 0.9300 . ? C39 H39A 0.9300 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 C42 1.379(12) . ? C41 C46 1.384(11) . ? C42 C43 1.379(13) . ? C42 H42A 0.9300 . ? C43 C44 1.376(13) . ? C43 H43A 0.9300 . ? C44 C45 1.384(13) . ? C45 C46 1.374(12) . ? C45 H45A 0.9300 . ? C46 H46A 0.9300 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 Cl4 1.7798(10) . ? C48 Cl5 1.7800(10) . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ?