#------------------------------------------------------------------------------ #$Date: 2022-01-06 22:41:00 +0200 (Thu, 06 Jan 2022) $ #$Revision: 271827 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565037.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_1565037 loop_ _publ_author_name 'Zhao, Li-Jun' 'Yin, Zequn' 'Shi, Yusheng' 'Sun, Wen' 'Sun, Libo' 'Su, Huijuan' 'Sun, Xun' 'Zhang, Weiling' 'Xia, Linyan' 'Qi, Caixia' _publ_section_title ; A highly active Cp*Ir complex with an anionic N,N-donor chelate ligand catalyzes the robust regeneration of NADH under physiological conditions ; _journal_issue 24 _journal_name_full 'Catalysis Science & Technology' _journal_page_first 7982 _journal_page_last 7991 _journal_paper_doi 10.1039/D1CY01458G _journal_volume 11 _journal_year 2021 _chemical_formula_moiety 'C23 H24 Cl Ir N2 O3' _chemical_formula_sum 'C23 H24 Cl Ir N2 O3' _chemical_formula_weight 604.09 _chemical_melting_point 296 _chemical_name_common '[Cp*Ir(pba)Cl]' _chemical_name_systematic '4-(picolinamido)benzoic acid pentamethylcyclopentadiene iridium complex' _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 _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-06-30 deposited with the CCDC. 2021-10-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.3271(17) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.4748(8) _cell_length_b 16.3845(11) _cell_length_c 21.7988(14) _cell_measurement_reflns_used 9986 _cell_measurement_temperature 220(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 2.25 _cell_volume 4442.8(5) _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-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 220(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _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 0.0829 _diffrn_reflns_av_unetI/netI 0.0642 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 36633 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.056 _exptl_absorpt_coefficient_mu 6.157 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.806 _exptl_crystal_description plate _exptl_crystal_F_000 2352 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: methanol and diethyl ether' _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.07 _refine_diff_density_max 2.106 _refine_diff_density_min -1.885 _refine_diff_density_rms 0.244 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 541 _refine_ls_number_reflns 7811 _refine_ls_number_restraints 2548 _refine_ls_restrained_S_all 0.990 _refine_ls_R_factor_all 0.0862 _refine_ls_R_factor_gt 0.0493 _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1475 _refine_ls_wR_factor_ref 0.1657 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5499 _reflns_number_total 7811 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cy01458g2.cif _cod_data_source_block 2 _cod_depositor_comments 'Adding full bibliography for 1565037.cif.' _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1565037 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL 2 in P2(1)/c 2.res created by SHELXL-2018/3 at 16:45:32 on 25-Jan-2021 CELL 0.71073 12.47480 16.38450 21.79880 90.0000 94.3271 90.0000 ZERR 8.00 0.00080 0.00110 0.00140 0.0000 0.0017 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O CL IR UNIT 184.00 192.00 16.00 24.00 8.00 8.00 TEMP -53.150 L.S. 100 BOND FMAP 2 PLAN 10 omit 0 50 omit 0 0 2 acta SADI C14 C15 C15 C16 C16 C17 C17 C18 C18 C14 SIMU 0.01 0.02 6 $C WGHT 0.100000 FVAR 0.03890 IR1 6 0.913534 0.738667 0.123839 11.00000 0.02702 0.03127 = 0.02900 -0.00721 0.00130 -0.00056 IR2 6 1.407789 0.735065 -0.110403 11.00000 0.03494 0.02412 = 0.02507 0.00097 -0.00029 -0.00177 CL1 5 0.724605 0.733574 0.091869 11.00000 0.03120 0.06063 = 0.04831 -0.00817 -0.00830 -0.00412 CL2 5 1.215552 0.747550 -0.133371 11.00000 0.04177 0.04344 = 0.04901 0.00279 -0.01307 0.00314 N2 3 0.868403 0.759418 0.213610 11.00000 0.04099 0.02373 = 0.02488 -0.00145 0.00431 -0.00144 N1 3 0.890742 0.865699 0.127855 11.00000 0.03054 0.03247 = 0.03469 -0.00316 0.00110 -0.00241 N3 3 1.409362 0.863036 -0.108399 11.00000 0.04275 0.02293 = 0.03423 0.00726 0.00092 -0.00233 N4 3 1.380555 0.763110 -0.018810 11.00000 0.04461 0.02649 = 0.02247 -0.00785 0.00158 0.00487 O2 4 0.697721 0.475365 0.374993 11.00000 0.07010 0.04548 = 0.04521 0.01923 0.00129 -0.01160 AFIX 83 H2B 2 0.686286 0.443071 0.403101 11.00000 -1.50000 AFIX 0 C14 1 1.079230 0.734665 0.104600 11.00000 0.04571 0.04087 = 0.04439 -0.00500 0.00819 0.00064 O4 4 1.368025 0.867197 0.051188 11.00000 0.06862 0.02881 = 0.03875 -0.00665 0.01100 0.00173 O3 4 0.834989 0.512665 0.439586 11.00000 0.08182 0.06319 = 0.03638 0.01929 -0.00866 -0.00785 C35 1 1.329483 0.579565 0.109795 11.00000 0.04423 0.03682 = 0.03817 -0.00231 0.00900 0.00112 C31 1 1.429377 0.696073 0.079487 11.00000 0.04478 0.03819 = 0.03863 -0.00372 0.00612 0.00027 AFIX 43 H31A 2 1.484963 0.734109 0.087887 11.00000 -1.20000 AFIX 0 O5 4 1.233986 0.467423 0.143383 11.00000 0.07886 0.04481 = 0.04422 0.00828 0.01839 -0.01300 AFIX 83 H5A 2 1.226715 0.434861 0.171940 11.00000 -1.50000 AFIX 0 C8 1 0.913115 0.691944 0.312675 11.00000 0.04338 0.03992 = 0.04103 -0.00239 0.00173 0.00474 AFIX 43 H8A 2 0.967218 0.730777 0.322387 11.00000 -1.20000 AFIX 0 C30 1 1.363119 0.702423 0.025734 11.00000 0.04297 0.03622 = 0.03764 -0.00182 0.00535 0.00132 C7 1 0.854458 0.695074 0.256744 11.00000 0.04586 0.03915 = 0.03797 -0.00205 0.00530 0.00309 C12 1 0.811874 0.574421 0.341062 11.00000 0.04402 0.03897 = 0.03859 0.00128 0.00633 0.00596 C38 1 1.522363 0.637585 -0.091335 11.00000 0.04380 0.03262 = 0.03875 -0.00234 0.00517 0.00272 C37 1 1.572015 0.700144 -0.123065 11.00000 0.04663 0.03497 = 0.03901 -0.00133 0.00669 -0.00290 C39 1 1.431790 0.607806 -0.127478 11.00000 0.04304 0.03540 = 0.03734 -0.00265 0.00629 -0.00132 C11 1 0.756881 0.574669 0.284221 11.00000 0.04680 0.03751 = 0.03860 -0.00273 -0.00046 -0.00016 AFIX 43 H11A 2 0.704278 0.534771 0.274258 11.00000 -1.20000 AFIX 0 C13 1 0.785689 0.516245 0.389754 11.00000 0.04819 0.03645 = 0.03979 0.00040 0.00271 0.00399 O1 4 0.819633 0.854126 0.282212 11.00000 0.11556 0.03069 = 0.03490 0.00168 0.04010 0.02153 C33 1 1.413969 0.634299 0.120512 11.00000 0.04558 0.03828 = 0.03704 -0.00189 0.00493 0.00229 AFIX 43 H33A 2 1.460906 0.628999 0.156097 11.00000 -1.20000 AFIX 0 C29 1 1.380895 0.841541 -0.002567 11.00000 0.04321 0.03677 = 0.03896 -0.00113 0.00426 0.00034 C34 1 1.263472 0.586180 0.057753 11.00000 0.04444 0.03736 = 0.03944 -0.00314 0.00791 0.00124 AFIX 43 H34A 2 1.205403 0.549935 0.050856 11.00000 -1.20000 AFIX 0 C5 1 0.863278 0.895004 0.181246 11.00000 0.04465 0.03710 = 0.03785 -0.00228 0.00427 0.00379 C44 1 1.361148 0.535776 -0.115425 11.00000 0.04735 0.03853 = 0.04734 -0.00392 0.00532 -0.01182 AFIX 33 H44A 2 1.305304 0.530693 -0.148658 11.00000 -1.50000 H44B 2 1.404226 0.486434 -0.112970 11.00000 -1.50000 H44C 2 1.328468 0.543862 -0.076895 11.00000 -1.50000 AFIX 0 C10 1 0.892855 0.632485 0.354127 11.00000 0.04508 0.03872 = 0.03786 -0.00243 0.00347 0.00441 AFIX 43 H10A 2 0.933921 0.630465 0.392067 11.00000 -1.20000 AFIX 0 C2 1 0.882859 1.000903 0.086053 11.00000 0.04892 0.04392 = 0.04686 0.00364 0.00664 0.00113 AFIX 43 H2A 2 0.888802 1.035865 0.052289 11.00000 -1.20000 AFIX 0 C42 1 1.671803 0.747816 -0.103840 11.00000 0.05633 0.04960 = 0.04915 -0.00247 0.00821 -0.00333 AFIX 33 H42A 2 1.685727 0.786936 -0.135679 11.00000 -1.50000 H42B 2 1.661802 0.776514 -0.065773 11.00000 -1.50000 H42C 2 1.732316 0.710780 -0.097656 11.00000 -1.50000 AFIX 0 C1 1 0.896206 0.915843 0.079044 11.00000 0.04637 0.04262 = 0.04484 -0.00008 0.00556 0.00396 AFIX 43 H1A 2 0.908907 0.894145 0.040338 11.00000 -1.20000 AFIX 0 O6 4 1.372590 0.507290 0.204039 11.00000 0.10056 0.06638 = 0.03543 0.01801 -0.00080 -0.01445 C28 1 1.394208 0.899523 -0.053447 11.00000 0.04492 0.03601 = 0.03892 0.00046 0.00204 -0.00215 C6 1 0.848808 0.833774 0.230900 11.00000 0.04824 0.03918 = 0.04132 -0.00038 0.00366 0.00281 C32 1 1.281040 0.646639 0.014088 11.00000 0.04448 0.03768 = 0.03874 -0.00290 0.00501 0.00106 AFIX 43 H32A 2 1.237230 0.649196 -0.022887 11.00000 -1.20000 AFIX 0 C9 1 0.778949 0.634094 0.241168 11.00000 0.04628 0.03918 = 0.04058 0.00033 0.00202 0.00157 AFIX 43 H9A 2 0.743051 0.633141 0.201679 11.00000 -1.20000 AFIX 0 C15 1 1.060658 0.674612 0.148149 11.00000 0.04695 0.04292 = 0.04305 -0.00097 0.00555 0.00407 C43 1 1.562226 0.603762 -0.030366 11.00000 0.05344 0.03927 = 0.03495 -0.00055 0.00425 0.00676 AFIX 33 H43A 2 1.513819 0.561257 -0.018444 11.00000 -1.50000 H43B 2 1.633513 0.581054 -0.033114 11.00000 -1.50000 H43C 2 1.565291 0.646962 0.000142 11.00000 -1.50000 AFIX 0 C24 1 1.417628 0.912291 -0.157608 11.00000 0.05007 0.03736 = 0.04235 0.00147 0.00453 -0.00071 AFIX 43 H24A 2 1.424027 0.889378 -0.196696 11.00000 -1.20000 AFIX 0 C25 1 1.416695 0.997911 -0.150577 11.00000 0.05233 0.03575 = 0.04539 0.00369 0.00593 -0.00714 AFIX 43 H25A 2 1.426522 1.031105 -0.184874 11.00000 -1.20000 AFIX 0 C36 1 1.316034 0.515213 0.157732 11.00000 0.04839 0.03876 = 0.04210 -0.00393 0.00835 0.00185 C3 1 0.861224 1.032529 0.142117 11.00000 0.05195 0.04081 = 0.04578 0.00140 0.00193 0.00066 AFIX 43 H3A 2 0.856486 1.089171 0.148208 11.00000 -1.20000 AFIX 0 C4 1 0.846821 0.978891 0.188731 11.00000 0.04995 0.04030 = 0.04187 0.00034 0.00453 0.00225 AFIX 43 H4A 2 0.825521 0.998568 0.226450 11.00000 -1.20000 AFIX 0 C41 1 1.514014 0.706998 -0.182784 11.00000 0.04849 0.03625 = 0.04243 -0.00107 0.00766 -0.00524 C27 1 1.390001 0.981735 -0.044369 11.00000 0.04584 0.03599 = 0.04025 -0.00016 0.00068 -0.00400 AFIX 43 H27A 2 1.379487 1.003536 -0.005390 11.00000 -1.20000 AFIX 0 C26 1 1.402054 1.033527 -0.095866 11.00000 0.04805 0.03650 = 0.04531 0.00120 0.00103 -0.00634 AFIX 43 H26A 2 1.399903 1.090627 -0.091955 11.00000 -1.20000 AFIX 0 C40 1 1.430904 0.651141 -0.186109 11.00000 0.04825 0.03798 = 0.03899 -0.00177 0.00324 0.00135 C17 1 0.956353 0.640157 0.064116 11.00000 0.04575 0.04594 = 0.04616 -0.01019 0.00461 0.00359 C16 1 0.988809 0.617641 0.124126 11.00000 0.04941 0.04402 = 0.04702 -0.00246 0.00803 0.00543 C45 1 1.351466 0.636726 -0.239906 11.00000 0.06633 0.05122 = 0.04677 -0.00739 -0.00184 -0.00299 AFIX 33 H45A 2 1.301794 0.594071 -0.229852 11.00000 -1.50000 H45B 2 1.311911 0.686634 -0.249578 11.00000 -1.50000 H45C 2 1.389181 0.620124 -0.275171 11.00000 -1.50000 AFIX 0 C46 1 1.539765 0.758846 -0.238237 11.00000 0.06731 0.05173 = 0.05115 0.00481 0.01636 0.00517 AFIX 33 H46A 2 1.600454 0.794111 -0.226778 11.00000 -1.50000 H46B 2 1.557413 0.723372 -0.271647 11.00000 -1.50000 H46C 2 1.477742 0.791898 -0.251414 11.00000 -1.50000 AFIX 0 C18 1 1.008936 0.712602 0.049790 11.00000 0.05069 0.04867 = 0.04282 0.00107 0.00891 0.01093 C21 1 0.959573 0.539468 0.158789 11.00000 0.06557 0.05185 = 0.06528 0.00345 0.01240 0.00176 AFIX 33 H21A 2 0.907448 0.508044 0.133354 11.00000 -1.50000 H21B 2 1.023803 0.506970 0.167891 11.00000 -1.50000 H21C 2 0.929108 0.554299 0.196889 11.00000 -1.50000 AFIX 0 C20 1 1.119988 0.671426 0.214273 11.00000 0.06085 0.06180 = 0.05310 -0.00419 0.00752 0.00990 AFIX 33 H20A 2 1.166498 0.718644 0.220296 11.00000 -1.50000 H20B 2 1.067338 0.671635 0.244823 11.00000 -1.50000 H20C 2 1.162768 0.622032 0.218534 11.00000 -1.50000 AFIX 0 C19 1 1.151596 0.804235 0.111443 11.00000 0.06011 0.06053 = 0.06982 -0.00246 0.01230 -0.00119 AFIX 33 H19A 2 1.147604 0.835387 0.073500 11.00000 -1.50000 H19B 2 1.130822 0.838637 0.144765 11.00000 -1.50000 H19C 2 1.224615 0.785070 0.120628 11.00000 -1.50000 AFIX 0 C23 1 1.009255 0.748547 -0.012828 11.00000 0.06517 0.06951 = 0.05830 0.00338 0.01333 0.01396 AFIX 33 H23A 2 1.051026 0.798539 -0.010901 11.00000 -1.50000 H23B 2 1.040911 0.710057 -0.040042 11.00000 -1.50000 H23C 2 0.936038 0.760493 -0.028392 11.00000 -1.50000 AFIX 0 C22 1 0.881861 0.590814 0.023550 11.00000 0.07210 0.06994 = 0.07416 -0.02354 -0.00191 0.00768 AFIX 33 H22A 2 0.870053 0.617525 -0.016095 11.00000 -1.50000 H22B 2 0.912646 0.537187 0.018041 11.00000 -1.50000 H22C 2 0.813890 0.585277 0.042023 11.00000 -1.50000 AFIX 0 HKLF 4 REM 2 in P2(1)/c REM wR2 = 0.165669, GooF = S = 1.09953, Restrained GooF = 0.98974 for all data REM R1 = 0.049339 for 5499 Fo > 4sig(Fo) and 0.086202 for all 7811 data REM 541 parameters refined using 2548 restraints END WGHT 0.0875 3.8649 REM Highest difference peak 2.106, deepest hole -1.885, 1-sigma level 0.244 Q1 1 1.0616 0.7454 0.0572 11.00000 0.05 2.11 Q2 1 1.4211 0.7424 -0.1456 11.00000 0.05 1.69 Q3 1 0.9752 0.6810 0.0365 11.00000 0.05 1.64 Q4 1 1.4628 0.7431 -0.0874 11.00000 0.05 1.59 Q5 1 1.3966 0.7381 -0.0720 11.00000 0.05 1.55 Q6 1 0.9199 0.7451 0.0870 11.00000 0.05 1.52 Q7 1 0.9553 0.7707 0.1451 11.00000 0.05 1.46 Q8 1 1.0832 0.8166 0.0186 11.00000 0.05 1.45 Q9 1 1.1721 0.7781 0.1570 11.00000 0.05 1.44 Q10 1 0.9549 0.6213 0.0879 11.00000 0.05 1.42 ; _shelx_res_checksum 24464 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 Ir1 Ir 0.91353(3) 0.73867(2) 0.12384(2) 0.02914(16) Uani 1 1 d . . . . . Ir2 Ir 1.40779(3) 0.73506(2) -0.11040(2) 0.02817(16) Uani 1 1 d . . . . . Cl1 Cl 0.7246(2) 0.73357(16) 0.09187(13) 0.0473(7) Uani 1 1 d . . . . . Cl2 Cl 1.2156(2) 0.74755(15) -0.13337(13) 0.0456(7) Uani 1 1 d . . . . . N2 N 0.8684(7) 0.7594(4) 0.2136(4) 0.0298(19) Uani 1 1 d . . . . . N1 N 0.8907(6) 0.8657(5) 0.1279(3) 0.0326(19) Uani 1 1 d . . . . . N3 N 1.4094(6) 0.8630(5) -0.1084(3) 0.033(2) Uani 1 1 d . . . . . N4 N 1.3806(7) 0.7631(4) -0.0188(4) 0.0312(19) Uani 1 1 d . . . . . O2 O 0.6977(6) 0.4754(4) 0.3750(3) 0.054(2) Uani 1 1 d . . . . . H2B H 0.686286 0.443071 0.403101 0.081 Uiso 1 1 calc R U . . . C14 C 1.0792(8) 0.7347(6) 0.1046(5) 0.0434(12) Uani 1 1 d D U . . . O4 O 1.3680(6) 0.8672(4) 0.0512(3) 0.0450(18) Uani 1 1 d . . . . . O3 O 0.8350(6) 0.5127(5) 0.4396(3) 0.061(2) Uani 1 1 d . . . . . C35 C 1.3295(8) 0.5796(6) 0.1098(5) 0.0394(13) Uani 1 1 d . U . . . C31 C 1.4294(8) 0.6961(6) 0.0795(4) 0.0404(12) Uani 1 1 d . U . . . H31A H 1.484963 0.734109 0.087887 0.048 Uiso 1 1 calc R U . . . O5 O 1.2340(6) 0.4674(4) 0.1434(3) 0.055(2) Uani 1 1 d . . . . . H5A H 1.226715 0.434861 0.171940 0.083 Uiso 1 1 calc R U . . . C8 C 0.9131(8) 0.6919(6) 0.3127(4) 0.0415(14) Uani 1 1 d . U . . . H8A H 0.967218 0.730777 0.322387 0.050 Uiso 1 1 calc R U . . . C30 C 1.3631(8) 0.7024(6) 0.0257(5) 0.0388(12) Uani 1 1 d . U . . . C7 C 0.8545(8) 0.6951(6) 0.2567(5) 0.0409(14) Uani 1 1 d . U . . . C12 C 0.8119(8) 0.5744(6) 0.3411(5) 0.0404(16) Uani 1 1 d . U . . . C38 C 1.5224(7) 0.6376(5) -0.0913(4) 0.0383(14) Uani 1 1 d . U . . . C37 C 1.5720(8) 0.7001(6) -0.1231(4) 0.0400(13) Uani 1 1 d . U . . . C39 C 1.4318(8) 0.6078(6) -0.1275(5) 0.0384(14) Uani 1 1 d . U . . . C11 C 0.7569(8) 0.5747(6) 0.2842(4) 0.0412(15) Uani 1 1 d . U . . . H11A H 0.704278 0.534771 0.274258 0.049 Uiso 1 1 calc R U . . . C13 C 0.7857(9) 0.5162(6) 0.3898(5) 0.0415(18) Uani 1 1 d . U . . . O1 O 0.8196(7) 0.8541(4) 0.2822(3) 0.059(2) Uani 1 1 d . . . . . C33 C 1.4140(7) 0.6343(6) 0.1205(4) 0.0402(13) Uani 1 1 d . U . . . H33A H 1.460906 0.628999 0.156097 0.048 Uiso 1 1 calc R U . . . C29 C 1.3809(8) 0.8415(6) -0.0026(5) 0.0396(13) Uani 1 1 d . U . . . C34 C 1.2635(8) 0.5862(6) 0.0578(4) 0.0402(13) Uani 1 1 d . U . . . H34A H 1.205403 0.549935 0.050856 0.048 Uiso 1 1 calc R U . . . C5 C 0.8633(8) 0.8950(6) 0.1812(5) 0.0398(14) Uani 1 1 d . U . . . C44 C 1.3611(8) 0.5358(6) -0.1154(5) 0.044(2) Uani 1 1 d . U . . . H44A H 1.305304 0.530693 -0.148658 0.066 Uiso 1 1 calc R U . . . H44B H 1.404226 0.486434 -0.112970 0.066 Uiso 1 1 calc R U . . . H44C H 1.328468 0.543862 -0.076895 0.066 Uiso 1 1 calc R U . . . C10 C 0.8929(8) 0.6325(6) 0.3541(5) 0.0405(16) Uani 1 1 d . U . . . H10A H 0.933921 0.630465 0.392067 0.049 Uiso 1 1 calc R U . . . C2 C 0.8829(8) 1.0009(6) 0.0861(5) 0.0464(17) Uani 1 1 d . U . . . H2A H 0.888802 1.035865 0.052289 0.056 Uiso 1 1 calc R U . . . C42 C 1.6718(9) 0.7478(6) -0.1038(6) 0.051(2) Uani 1 1 d . U . . . H42A H 1.685727 0.786936 -0.135679 0.077 Uiso 1 1 calc R U . . . H42B H 1.661802 0.776514 -0.065773 0.077 Uiso 1 1 calc R U . . . H42C H 1.732316 0.710780 -0.097656 0.077 Uiso 1 1 calc R U . . . C1 C 0.8962(8) 0.9158(6) 0.0790(5) 0.0445(15) Uani 1 1 d . U . . . H1A H 0.908907 0.894145 0.040338 0.053 Uiso 1 1 calc R U . . . O6 O 1.3726(7) 0.5073(5) 0.2040(3) 0.068(2) Uani 1 1 d . . . . . C28 C 1.3942(8) 0.8995(6) -0.0534(5) 0.0400(13) Uani 1 1 d . U . . . C6 C 0.8488(8) 0.8338(6) 0.2309(5) 0.0429(13) Uani 1 1 d . U . . . C32 C 1.2810(8) 0.6466(6) 0.0141(5) 0.0402(12) Uani 1 1 d . U . . . H32A H 1.237230 0.649196 -0.022887 0.048 Uiso 1 1 calc R U . . . C9 C 0.7789(8) 0.6341(6) 0.2412(5) 0.0421(14) Uani 1 1 d . U . . . H9A H 0.743051 0.633141 0.201679 0.050 Uiso 1 1 calc R U . . . C15 C 1.0607(7) 0.6746(6) 0.1481(5) 0.0442(12) Uani 1 1 d D U . . . C43 C 1.5622(8) 0.6038(6) -0.0304(4) 0.0425(19) Uani 1 1 d . U . . . H43A H 1.513819 0.561257 -0.018444 0.064 Uiso 1 1 calc R U . . . H43B H 1.633513 0.581054 -0.033114 0.064 Uiso 1 1 calc R U . . . H43C H 1.565291 0.646962 0.000142 0.064 Uiso 1 1 calc R U . . . C24 C 1.4176(8) 0.9123(6) -0.1576(5) 0.0432(15) Uani 1 1 d . U . . . H24A H 1.424027 0.889378 -0.196696 0.052 Uiso 1 1 calc R U . . . C25 C 1.4167(8) 0.9979(6) -0.1506(5) 0.0444(17) Uani 1 1 d . U . . . H25A H 1.426522 1.031105 -0.184874 0.053 Uiso 1 1 calc R U . . . C36 C 1.3160(9) 0.5152(6) 0.1577(5) 0.0428(15) Uani 1 1 d . U . . . C3 C 0.8612(8) 1.0325(6) 0.1421(5) 0.0463(18) Uani 1 1 d . U . . . H3A H 0.856486 1.089171 0.148208 0.056 Uiso 1 1 calc R U . . . C4 C 0.8468(8) 0.9789(6) 0.1887(5) 0.0440(15) Uani 1 1 d . U . . . H4A H 0.825521 0.998568 0.226450 0.053 Uiso 1 1 calc R U . . . C41 C 1.5140(8) 0.7070(6) -0.1828(5) 0.0422(14) Uani 1 1 d . U . . . C27 C 1.3900(7) 0.9817(6) -0.0444(5) 0.0408(15) Uani 1 1 d . U . . . H27A H 1.379487 1.003536 -0.005390 0.049 Uiso 1 1 calc R U . . . C26 C 1.4021(8) 1.0335(6) -0.0959(5) 0.0434(17) Uani 1 1 d . U . . . H26A H 1.399903 1.090627 -0.091955 0.052 Uiso 1 1 calc R U . . . C40 C 1.4309(8) 0.6511(6) -0.1861(5) 0.0417(14) Uani 1 1 d . U . . . C17 C 0.9564(8) 0.6402(6) 0.0641(4) 0.0459(13) Uani 1 1 d D U . . . C16 C 0.9888(8) 0.6176(6) 0.1241(4) 0.0466(12) Uani 1 1 d D U . . . C45 C 1.3515(8) 0.6367(6) -0.2399(5) 0.055(2) Uani 1 1 d . U . . . H45A H 1.301794 0.594071 -0.229852 0.083 Uiso 1 1 calc R U . . . H45B H 1.311911 0.686634 -0.249578 0.083 Uiso 1 1 calc R U . . . H45C H 1.389181 0.620124 -0.275171 0.083 Uiso 1 1 calc R U . . . C46 C 1.5398(10) 0.7588(6) -0.2382(6) 0.056(2) Uani 1 1 d . U . . . H46A H 1.600454 0.794111 -0.226778 0.084 Uiso 1 1 calc R U . . . H46B H 1.557413 0.723372 -0.271647 0.084 Uiso 1 1 calc R U . . . H46C H 1.477742 0.791898 -0.251414 0.084 Uiso 1 1 calc R U . . . C18 C 1.0089(8) 0.7126(6) 0.0498(5) 0.0471(12) Uani 1 1 d D U . . . C21 C 0.9596(9) 0.5395(7) 0.1588(5) 0.061(2) Uani 1 1 d . U . . . H21A H 0.907448 0.508044 0.133354 0.091 Uiso 1 1 calc R U . . . H21B H 1.023803 0.506970 0.167891 0.091 Uiso 1 1 calc R U . . . H21C H 0.929108 0.554299 0.196889 0.091 Uiso 1 1 calc R U . . . C20 C 1.1200(8) 0.6714(7) 0.2143(5) 0.0584(19) Uani 1 1 d . U . . . H20A H 1.166498 0.718644 0.220296 0.088 Uiso 1 1 calc R U . . . H20B H 1.067338 0.671635 0.244823 0.088 Uiso 1 1 calc R U . . . H20C H 1.162768 0.622032 0.218534 0.088 Uiso 1 1 calc R U . . . C19 C 1.1516(8) 0.8042(7) 0.1114(5) 0.0631(19) Uani 1 1 d . U . . . H19A H 1.147604 0.835387 0.073500 0.095 Uiso 1 1 calc R U . . . H19B H 1.130822 0.838637 0.144765 0.095 Uiso 1 1 calc R U . . . H19C H 1.224615 0.785070 0.120628 0.095 Uiso 1 1 calc R U . . . C23 C 1.0093(10) 0.7485(7) -0.0128(6) 0.064(2) Uani 1 1 d . U . . . H23A H 1.051026 0.798539 -0.010901 0.096 Uiso 1 1 calc R U . . . H23B H 1.040911 0.710057 -0.040042 0.096 Uiso 1 1 calc R U . . . H23C H 0.936038 0.760493 -0.028392 0.096 Uiso 1 1 calc R U . . . C22 C 0.8819(9) 0.5908(7) 0.0235(6) 0.072(2) Uani 1 1 d . U . . . H22A H 0.870053 0.617525 -0.016095 0.109 Uiso 1 1 calc R U . . . H22B H 0.912646 0.537187 0.018041 0.109 Uiso 1 1 calc R U . . . H22C H 0.813890 0.585277 0.042023 0.109 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 Ir1 0.0270(2) 0.0313(2) 0.0290(3) -0.00721(16) 0.00130(17) -0.00056(15) Ir2 0.0349(3) 0.0241(2) 0.0251(2) 0.00097(14) -0.00029(17) -0.00177(15) Cl1 0.0312(13) 0.0606(17) 0.0483(17) -0.0082(13) -0.0083(12) -0.0041(12) Cl2 0.0418(15) 0.0434(14) 0.0490(18) 0.0028(12) -0.0131(13) 0.0031(11) N2 0.041(5) 0.024(4) 0.025(5) -0.001(3) 0.004(4) -0.001(3) N1 0.031(4) 0.032(5) 0.035(5) -0.003(4) 0.001(4) -0.002(3) N3 0.043(5) 0.023(4) 0.034(5) 0.007(3) 0.001(4) -0.002(3) N4 0.045(5) 0.026(4) 0.022(4) -0.008(3) 0.002(4) 0.005(4) O2 0.070(5) 0.045(4) 0.045(5) 0.019(4) 0.001(4) -0.012(4) C14 0.046(2) 0.041(2) 0.044(2) -0.005(2) 0.008(2) 0.001(2) O4 0.069(5) 0.029(4) 0.039(4) -0.007(3) 0.011(4) 0.002(3) O3 0.082(6) 0.063(5) 0.036(4) 0.019(4) -0.009(4) -0.008(4) C35 0.044(3) 0.037(3) 0.038(3) -0.002(2) 0.009(2) 0.001(2) C31 0.045(2) 0.038(2) 0.039(2) -0.004(2) 0.006(2) 0.000(2) O5 0.079(6) 0.045(4) 0.044(5) 0.008(4) 0.018(4) -0.013(4) C8 0.043(3) 0.040(3) 0.041(3) -0.002(2) 0.002(2) 0.005(2) C30 0.043(2) 0.036(2) 0.038(2) -0.002(2) 0.005(2) 0.001(2) C7 0.046(3) 0.039(3) 0.038(3) -0.002(2) 0.005(2) 0.003(2) C12 0.044(3) 0.039(3) 0.039(3) 0.001(3) 0.006(3) 0.006(3) C38 0.044(3) 0.033(3) 0.039(3) -0.002(2) 0.005(2) 0.003(2) C37 0.047(3) 0.035(2) 0.039(3) -0.001(2) 0.007(2) -0.003(2) C39 0.043(3) 0.035(3) 0.037(3) -0.003(2) 0.006(2) -0.001(2) C11 0.047(3) 0.038(3) 0.039(3) -0.003(3) 0.000(3) 0.000(3) C13 0.048(4) 0.036(3) 0.040(4) 0.000(3) 0.003(3) 0.004(3) O1 0.116(7) 0.031(4) 0.035(4) 0.002(3) 0.040(4) 0.022(4) C33 0.046(2) 0.038(2) 0.037(2) -0.002(2) 0.005(2) 0.002(2) C29 0.043(2) 0.037(2) 0.039(2) -0.001(2) 0.004(2) 0.000(2) C34 0.044(2) 0.037(2) 0.039(2) -0.003(2) 0.008(2) 0.001(2) C5 0.045(3) 0.037(3) 0.038(3) -0.002(2) 0.004(2) 0.004(2) C44 0.047(4) 0.039(4) 0.047(4) -0.004(4) 0.005(4) -0.012(4) C10 0.045(3) 0.039(3) 0.038(3) -0.002(3) 0.003(3) 0.004(3) C2 0.049(3) 0.044(3) 0.047(3) 0.004(3) 0.007(3) 0.001(3) C42 0.056(4) 0.050(4) 0.049(4) -0.002(4) 0.008(4) -0.003(4) C1 0.046(3) 0.043(3) 0.045(3) 0.000(3) 0.006(3) 0.004(3) O6 0.101(7) 0.066(5) 0.035(4) 0.018(4) -0.001(4) -0.014(5) C28 0.045(3) 0.036(2) 0.039(3) 0.000(2) 0.002(2) -0.002(2) C6 0.048(3) 0.039(3) 0.041(3) 0.000(2) 0.004(2) 0.003(2) C32 0.044(2) 0.038(2) 0.039(2) -0.003(2) 0.005(2) 0.001(2) C9 0.046(3) 0.039(3) 0.041(3) 0.000(2) 0.002(3) 0.002(2) C15 0.047(2) 0.043(2) 0.043(2) -0.001(2) 0.006(2) 0.004(2) C43 0.053(4) 0.039(4) 0.035(4) -0.001(3) 0.004(3) 0.007(3) C24 0.050(3) 0.037(3) 0.042(3) 0.001(3) 0.005(3) -0.001(3) C25 0.052(3) 0.036(3) 0.045(3) 0.004(3) 0.006(3) -0.007(3) C36 0.048(3) 0.039(3) 0.042(3) -0.004(3) 0.008(3) 0.002(3) C3 0.052(3) 0.041(3) 0.046(3) 0.001(3) 0.002(3) 0.001(3) C4 0.050(3) 0.040(3) 0.042(3) 0.000(3) 0.005(3) 0.002(3) C41 0.048(3) 0.036(3) 0.042(3) -0.001(3) 0.008(3) -0.005(2) C27 0.046(3) 0.036(3) 0.040(3) 0.000(3) 0.001(3) -0.004(3) C26 0.048(3) 0.036(3) 0.045(3) 0.001(3) 0.001(3) -0.006(3) C40 0.048(3) 0.038(3) 0.039(3) -0.002(3) 0.003(3) 0.001(3) C17 0.046(2) 0.046(2) 0.046(2) -0.010(2) 0.005(2) 0.004(2) C16 0.049(2) 0.044(2) 0.047(2) -0.002(2) 0.008(2) 0.005(2) C45 0.066(5) 0.051(4) 0.047(4) -0.007(4) -0.002(4) -0.003(4) C46 0.067(5) 0.052(4) 0.051(4) 0.005(4) 0.016(4) 0.005(4) C18 0.051(2) 0.049(2) 0.043(2) 0.001(2) 0.009(2) 0.011(2) C21 0.066(4) 0.052(4) 0.065(4) 0.003(4) 0.012(4) 0.002(4) C20 0.061(4) 0.062(4) 0.053(4) -0.004(3) 0.008(3) 0.010(3) C19 0.060(4) 0.061(4) 0.070(4) -0.002(3) 0.012(3) -0.001(3) C23 0.065(4) 0.070(4) 0.058(4) 0.003(4) 0.013(4) 0.014(4) C22 0.072(5) 0.070(5) 0.074(5) -0.024(4) -0.002(4) 0.008(4) 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' 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 N1 Ir1 N2 75.8(3) . . ? N1 Ir1 C15 126.1(3) . . ? N2 Ir1 C15 97.7(3) . . ? N1 Ir1 C14 100.0(3) . . ? N2 Ir1 C14 121.1(3) . . ? C15 Ir1 C14 38.1(3) . . ? N1 Ir1 C18 108.4(4) . . ? N2 Ir1 C18 161.0(3) . . ? C15 Ir1 C18 64.6(4) . . ? C14 Ir1 C18 40.4(3) . . ? N1 Ir1 C17 143.4(3) . . ? N2 Ir1 C17 140.8(3) . . ? C15 Ir1 C17 62.5(4) . . ? C14 Ir1 C17 64.8(4) . . ? C18 Ir1 C17 38.2(3) . . ? N1 Ir1 C16 162.4(3) . . ? N2 Ir1 C16 106.7(3) . . ? C15 Ir1 C16 36.8(3) . . ? C14 Ir1 C16 63.5(4) . . ? C18 Ir1 C16 63.6(4) . . ? C17 Ir1 C16 37.2(3) . . ? N1 Ir1 Cl1 85.1(2) . . ? N2 Ir1 Cl1 87.1(2) . . ? C15 Ir1 Cl1 148.7(2) . . ? C14 Ir1 Cl1 151.7(3) . . ? C18 Ir1 Cl1 111.5(3) . . ? C17 Ir1 Cl1 94.6(3) . . ? C16 Ir1 Cl1 112.3(3) . . ? N4 Ir2 N3 76.3(3) . . ? N4 Ir2 C39 114.4(3) . . ? N3 Ir2 C39 167.2(4) . . ? N4 Ir2 C37 113.7(3) . . ? N3 Ir2 C37 105.0(3) . . ? C39 Ir2 C37 64.8(4) . . ? N4 Ir2 C38 97.5(3) . . ? N3 Ir2 C38 136.8(3) . . ? C39 Ir2 C38 38.4(3) . . ? C37 Ir2 C38 37.9(3) . . ? N4 Ir2 C40 153.6(3) . . ? N3 Ir2 C40 130.1(3) . . ? C39 Ir2 C40 39.5(4) . . ? C37 Ir2 C40 63.7(4) . . ? C38 Ir2 C40 63.7(3) . . ? N4 Ir2 C41 152.0(3) . . ? N3 Ir2 C41 102.7(3) . . ? C39 Ir2 C41 64.5(4) . . ? C37 Ir2 C41 38.8(3) . . ? C38 Ir2 C41 63.6(4) . . ? C40 Ir2 C41 36.9(3) . . ? N4 Ir2 Cl2 87.1(2) . . ? N3 Ir2 Cl2 85.8(2) . . ? C39 Ir2 Cl2 101.3(3) . . ? C37 Ir2 Cl2 158.1(3) . . ? C38 Ir2 Cl2 137.1(3) . . ? C40 Ir2 Cl2 94.7(3) . . ? C41 Ir2 Cl2 120.9(3) . . ? C6 N2 C7 117.6(8) . . ? C6 N2 Ir1 119.3(7) . . ? C7 N2 Ir1 123.1(6) . . ? C5 N1 C1 120.2(9) . . ? C5 N1 Ir1 116.0(6) . . ? C1 N1 Ir1 123.7(7) . . ? C24 N3 C28 117.3(9) . . ? C24 N3 Ir2 125.5(7) . . ? C28 N3 Ir2 117.0(6) . . ? C29 N4 C30 119.5(9) . . ? C29 N4 Ir2 117.8(7) . . ? C30 N4 Ir2 122.8(6) . . ? C15 C14 C19 127.9(9) . . ? C15 C14 C18 105.0(8) . . ? C19 C14 C18 127.0(9) . . ? C15 C14 Ir1 71.1(6) . . ? C19 C14 Ir1 123.8(8) . . ? C18 C14 Ir1 69.0(6) . . ? C33 C35 C34 119.6(10) . . ? C33 C35 C36 117.3(9) . . ? C34 C35 C36 123.1(9) . . ? C33 C31 C30 120.1(9) . . ? C7 C8 C10 120.1(10) . . ? C32 C30 C31 119.5(10) . . ? C32 C30 N4 119.2(9) . . ? C31 C30 N4 121.3(9) . . ? C8 C7 C9 119.5(10) . . ? C8 C7 N2 121.8(9) . . ? C9 C7 N2 118.7(9) . . ? C11 C12 C10 119.1(10) . . ? C11 C12 C13 121.8(9) . . ? C10 C12 C13 119.1(9) . . ? C37 C38 C39 109.9(8) . . ? C37 C38 C43 125.4(9) . . ? C39 C38 C43 124.6(9) . . ? C37 C38 Ir2 71.1(5) . . ? C39 C38 Ir2 70.1(5) . . ? C43 C38 Ir2 128.1(7) . . ? C38 C37 C41 106.9(8) . . ? C38 C37 C42 128.9(9) . . ? C41 C37 C42 124.0(9) . . ? C38 C37 Ir2 71.0(6) . . ? C41 C37 Ir2 71.3(6) . . ? C42 C37 Ir2 126.8(7) . . ? C38 C39 C40 105.8(8) . . ? C38 C39 C44 128.7(9) . . ? C40 C39 C44 124.5(8) . . ? C38 C39 Ir2 71.6(5) . . ? C40 C39 Ir2 71.8(6) . . ? C44 C39 Ir2 129.8(7) . . ? C12 C11 C9 120.0(9) . . ? O3 C13 O2 123.9(10) . . ? O3 C13 C12 123.4(10) . . ? O2 C13 C12 112.4(9) . . ? C31 C33 C35 120.5(9) . . ? O4 C29 N4 124.6(9) . . ? O4 C29 C28 120.7(9) . . ? N4 C29 C28 114.7(9) . . ? C35 C34 C32 120.6(9) . . ? N1 C5 C4 120.4(10) . . ? N1 C5 C6 116.4(9) . . ? C4 C5 C6 123.1(10) . . ? C12 C10 C8 121.1(9) . . ? C3 C2 C1 120.1(10) . . ? N1 C1 C2 120.1(10) . . ? N3 C28 C27 124.7(10) . . ? N3 C28 C29 114.1(8) . . ? C27 C28 C29 121.2(10) . . ? O1 C6 N2 125.6(10) . . ? O1 C6 C5 121.9(9) . . ? N2 C6 C5 112.4(9) . . ? C30 C32 C34 119.6(9) . . ? C7 C9 C11 120.0(9) . . ? C16 C15 C14 110.9(8) . . ? C16 C15 C20 125.3(9) . . ? C14 C15 C20 123.7(8) . . ? C16 C15 Ir1 73.5(6) . . ? C14 C15 Ir1 70.8(6) . . ? C20 C15 Ir1 125.3(7) . . ? N3 C24 C25 120.3(10) . . ? C26 C25 C24 121.8(10) . . ? O6 C36 O5 122.6(10) . . ? O6 C36 C35 125.0(10) . . ? O5 C36 C35 112.3(9) . . ? C2 C3 C4 117.7(10) . . ? C5 C4 C3 121.1(10) . . ? C40 C41 C37 108.6(9) . . ? C40 C41 C46 121.9(9) . . ? C37 C41 C46 129.3(9) . . ? C40 C41 Ir2 71.5(6) . . ? C37 C41 Ir2 69.9(6) . . ? C46 C41 Ir2 128.9(8) . . ? C28 C27 C26 117.8(10) . . ? C25 C26 C27 117.9(10) . . ? C41 C40 C39 108.7(8) . . ? C41 C40 C45 126.6(10) . . ? C39 C40 C45 124.7(9) . . ? C41 C40 Ir2 71.6(6) . . ? C39 C40 Ir2 68.8(6) . . ? C45 C40 Ir2 125.1(7) . . ? C16 C17 C18 109.0(9) . . ? C16 C17 C22 123.0(10) . . ? C18 C17 C22 127.9(9) . . ? C16 C17 Ir1 72.5(6) . . ? C18 C17 Ir1 69.1(6) . . ? C22 C17 Ir1 126.6(7) . . ? C15 C16 C17 108.3(9) . . ? C15 C16 C21 123.3(9) . . ? C17 C16 C21 128.2(9) . . ? C15 C16 Ir1 69.7(6) . . ? C17 C16 Ir1 70.3(6) . . ? C21 C16 Ir1 129.3(8) . . ? C23 C18 C17 125.0(9) . . ? C23 C18 C14 127.2(10) . . ? C17 C18 C14 106.7(8) . . ? C23 C18 Ir1 131.3(8) . . ? C17 C18 Ir1 72.7(6) . . ? C14 C18 Ir1 70.5(6) . . ? 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 Ir1 N1 2.103(8) . ? Ir1 N2 2.104(8) . ? Ir1 C15 2.146(9) . ? Ir1 C14 2.141(11) . ? Ir1 C18 2.120(11) . ? Ir1 C17 2.166(10) . ? Ir1 C16 2.194(10) . ? Ir1 Cl1 2.408(2) . ? Ir2 N4 2.101(8) . ? Ir2 N3 2.097(8) . ? Ir2 C39 2.143(10) . ? Ir2 C37 2.165(10) . ? Ir2 C38 2.163(9) . ? Ir2 C40 2.184(10) . ? Ir2 C41 2.185(11) . ? Ir2 Cl2 2.421(3) . ? N2 C6 1.304(12) . ? N2 C7 1.432(13) . ? N1 C5 1.328(12) . ? N1 C1 1.350(12) . ? N3 C24 1.353(12) . ? N3 C28 1.365(12) . ? N4 C29 1.333(12) . ? N4 C30 1.418(13) . ? O2 C13 1.305(13) . ? C14 C15 1.399(10) . ? C14 C19 1.455(13) . ? C14 C18 1.473(11) . ? O4 C29 1.266(11) . ? O3 C13 1.209(11) . ? C35 C33 1.390(12) . ? C35 C34 1.355(12) . ? C35 C36 1.503(14) . ? C31 C33 1.374(13) . ? C31 C30 1.386(12) . ? O5 C36 1.308(12) . ? C8 C7 1.375(13) . ? C8 C10 1.365(13) . ? C30 C32 1.382(13) . ? C7 C9 1.397(13) . ? C12 C11 1.370(12) . ? C12 C10 1.401(13) . ? C12 C13 1.481(14) . ? C38 C37 1.406(13) . ? C38 C39 1.415(12) . ? C38 C43 1.490(12) . ? C37 C41 1.445(13) . ? C37 C42 1.502(13) . ? C39 C40 1.461(13) . ? C39 C44 1.508(13) . ? C11 C9 1.394(13) . ? O1 C6 1.247(11) . ? C29 C28 1.479(13) . ? C34 C32 1.402(13) . ? C5 C4 1.401(13) . ? C5 C6 1.497(13) . ? C2 C3 1.373(14) . ? C2 C1 1.413(14) . ? O6 C36 1.194(11) . ? C28 C27 1.363(13) . ? C15 C16 1.370(10) . ? C15 C20 1.571(13) . ? C24 C25 1.411(14) . ? C25 C26 1.352(14) . ? C3 C4 1.366(13) . ? C41 C40 1.381(13) . ? C41 C46 1.531(15) . ? C27 C26 1.424(13) . ? C40 C45 1.496(12) . ? C17 C16 1.390(10) . ? C17 C18 1.403(11) . ? C17 C22 1.475(13) . ? C16 C21 1.545(14) . ? C18 C23 1.487(16) . ?