#------------------------------------------------------------------------------ #$Date: 2023-11-01 04:30:49 +0200 (Wed, 01 Nov 2023) $ #$Revision: 287190 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247613.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_7247613 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 'C50 H45 Cl Ir N2 O3 P' _chemical_formula_weight 980.50 _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 geom _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 82.321(12) _cell_angle_beta 72.051(10) _cell_angle_gamma 63.435(10) _cell_formula_units_Z 2 _cell_length_a 12.911(6) _cell_length_b 13.195(6) _cell_length_c 14.842(7) _cell_measurement_reflns_used 9819 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.04 _cell_measurement_theta_min 2.24 _cell_volume 2151.5(17) _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 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 0.1296 _diffrn_reflns_av_unetI/netI 0.1184 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 42883 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 1.442 _exptl_absorpt_coefficient_mu 3.247 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.4471 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.514 _exptl_crystal_description block _exptl_crystal_F_000 984 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.366 _refine_diff_density_min -1.488 _refine_diff_density_rms 0.137 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.940 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 523 _refine_ls_number_reflns 8448 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.940 _refine_ls_R_factor_all 0.0881 _refine_ls_R_factor_gt 0.0451 _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^)+(0.0103P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0547 _refine_ls_wR_factor_ref 0.0629 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5862 _reflns_number_total 8448 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ra07184g2.cif _cod_data_source_block 12663_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_cell_volume 2151.4(18) _cod_database_code 7247613 _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 0.563 _shelx_estimated_absorpt_t_max 0.737 _shelx_res_file ; TITL 12663_0m in P-1 12663_0m.res created by SHELXL-2017/1 at 19:43:12 on 24-Oct-2022 CELL 0.71073 12.91060 13.19520 14.84190 82.3212 72.0508 63.4354 ZERR 2.00 0.00590 0.00630 0.00730 0.0117 0.0100 0.0098 LATT 1 SFAC C H N O P CL IR UNIT 100 90 4 6 2 2 2 TEMP 23.000 SIZE 0.10 0.10 0.20 L.S. 8 BOND $H FMAP 2 PLAN 20 omit -2 52 acta delu 0.001 C48 C50 WGHT 0.010300 FVAR 0.36293 IR 7 0.896395 0.851401 0.823497 11.00000 0.03201 0.03030 = 0.02517 0.00001 -0.00973 -0.01526 CL 6 0.955808 1.007046 0.757028 11.00000 0.04809 0.03641 = 0.04210 0.00307 -0.01301 -0.02490 P 5 1.062329 0.721853 0.701578 11.00000 0.03429 0.03224 = 0.02631 -0.00155 -0.00901 -0.01628 O1 4 1.261778 0.235396 0.824002 11.00000 0.06713 0.03322 = 0.07540 0.01204 -0.03888 -0.01636 O2 4 1.517346 0.784187 0.546366 11.00000 0.04657 0.11501 = 0.07485 -0.02397 0.00298 -0.05242 O3 4 0.863993 0.768623 0.375384 11.00000 0.08349 0.06696 = 0.05179 0.01033 -0.04281 -0.04397 N1 3 0.988754 0.819082 0.923429 11.00000 0.03315 0.03175 = 0.02364 0.00291 -0.01167 -0.01481 N2 3 0.780407 0.893222 0.741447 11.00000 0.03246 0.03267 = 0.02676 -0.00058 -0.01028 -0.01228 C1 1 1.099677 0.735286 0.920836 11.00000 0.04338 0.03485 = 0.04193 -0.00541 -0.01644 -0.01183 AFIX 43 H1A 2 1.138412 0.682745 0.871595 11.00000 -1.20000 AFIX 0 C2 1 1.156716 0.724695 0.986978 11.00000 0.05281 0.04550 = 0.04526 0.00134 -0.03138 -0.01016 AFIX 43 H2A 2 1.233236 0.666428 0.982389 11.00000 -1.20000 AFIX 0 C3 1 1.100392 0.800807 1.060732 11.00000 0.06476 0.06400 = 0.04866 0.00985 -0.03873 -0.02894 AFIX 43 H3A 2 1.139048 0.796078 1.105708 11.00000 -1.20000 AFIX 0 C4 1 0.986703 0.883558 1.066976 11.00000 0.05282 0.04845 = 0.02846 -0.00719 -0.01317 -0.02281 AFIX 43 H4A 2 0.947155 0.934752 1.117236 11.00000 -1.20000 AFIX 0 C5 1 0.929449 0.892047 0.998909 11.00000 0.04436 0.03941 = 0.02192 0.00119 -0.01188 -0.02551 C6 1 0.805500 0.971688 1.002014 11.00000 0.04118 0.02887 = 0.02638 0.00376 -0.01007 -0.01810 C7 1 0.729429 1.052096 1.075214 11.00000 0.05540 0.05358 = 0.03553 -0.00861 -0.00996 -0.02691 AFIX 43 H7A 2 0.759746 1.060353 1.121664 11.00000 -1.20000 AFIX 0 C8 1 0.611193 1.117966 1.078077 11.00000 0.04754 0.04831 = 0.04267 -0.01276 -0.00381 -0.00738 AFIX 43 H8A 2 0.560660 1.170245 1.126825 11.00000 -1.20000 AFIX 0 C9 1 0.567321 1.106236 1.007891 11.00000 0.03420 0.04511 = 0.04478 -0.00452 -0.00477 -0.00032 AFIX 43 H9A 2 0.486534 1.149822 1.010464 11.00000 -1.20000 AFIX 0 C10 1 0.642165 1.030491 0.933989 11.00000 0.03296 0.04353 = 0.04313 -0.00482 -0.01149 -0.00742 AFIX 43 H10A 2 0.610899 1.024778 0.887198 11.00000 -1.20000 AFIX 0 C11 1 0.764052 0.962138 0.927991 11.00000 0.03650 0.02084 = 0.02342 0.00448 -0.00671 -0.01549 C12 1 0.754802 0.981331 0.683677 11.00000 0.04601 0.04217 = 0.04251 0.00828 -0.02019 -0.01584 AFIX 43 H12A 2 0.791656 1.029145 0.678835 11.00000 -1.20000 AFIX 0 C13 1 0.675234 1.005304 0.630036 11.00000 0.05869 0.05797 = 0.05426 0.01416 -0.03795 -0.01272 AFIX 43 H13A 2 0.658474 1.068267 0.590729 11.00000 -1.20000 AFIX 0 C14 1 0.622329 0.934239 0.636448 11.00000 0.04518 0.07334 = 0.05506 -0.00351 -0.03308 -0.00896 AFIX 43 H14A 2 0.570673 0.946733 0.599994 11.00000 -1.20000 AFIX 0 C15 1 0.646376 0.844043 0.697437 11.00000 0.02812 0.06041 = 0.05462 -0.02241 -0.00937 -0.01368 AFIX 43 H15A 2 0.609432 0.796149 0.703044 11.00000 -1.20000 AFIX 0 C16 1 0.725835 0.823304 0.751280 11.00000 0.03064 0.04324 = 0.03890 -0.01247 -0.00843 -0.01691 C17 1 0.753791 0.734735 0.821359 11.00000 0.01995 0.02876 = 0.03812 -0.00815 0.00080 -0.00441 C18 1 0.707963 0.653432 0.841914 11.00000 0.04574 0.04834 = 0.07263 -0.00671 -0.01405 -0.02828 AFIX 43 H18A 2 0.659154 0.652137 0.807677 11.00000 -1.20000 AFIX 0 C19 1 0.734533 0.576401 0.911704 11.00000 0.05752 0.04904 = 0.07850 0.00041 -0.01006 -0.03361 AFIX 43 H19A 2 0.705967 0.521128 0.923867 11.00000 -1.20000 AFIX 0 C20 1 0.804161 0.580404 0.964598 11.00000 0.07814 0.04915 = 0.03657 0.01223 -0.00962 -0.03540 AFIX 43 H20A 2 0.819411 0.529186 1.013723 11.00000 -1.20000 AFIX 0 C21 1 0.851509 0.659012 0.945884 11.00000 0.06112 0.03932 = 0.03319 0.00214 -0.00841 -0.02829 AFIX 43 H21A 2 0.897904 0.660341 0.982403 11.00000 -1.20000 AFIX 0 C22 1 0.829748 0.736572 0.872097 11.00000 0.02486 0.03907 = 0.02274 -0.00698 0.00368 -0.01223 C23 1 1.129775 0.571428 0.732704 11.00000 0.02762 0.03214 = 0.02496 -0.00645 -0.00556 -0.01120 C24 1 1.056800 0.512183 0.765503 11.00000 0.03017 0.03477 = 0.03721 -0.00994 -0.00575 -0.00842 AFIX 43 H24A 2 0.975388 0.549030 0.768207 11.00000 -1.20000 AFIX 0 C25 1 1.105059 0.400328 0.793530 11.00000 0.03984 0.03359 = 0.04710 -0.00092 -0.01771 -0.00954 AFIX 43 H25A 2 1.056776 0.361710 0.812147 11.00000 -1.20000 AFIX 0 C26 1 1.224052 0.345738 0.794070 11.00000 0.05159 0.02212 = 0.03808 -0.00232 -0.01729 -0.00696 C27 1 1.296591 0.402047 0.763874 11.00000 0.03428 0.03632 = 0.05328 0.00128 -0.01875 -0.00926 AFIX 43 H27A 2 1.377044 0.365625 0.764072 11.00000 -1.20000 AFIX 0 C28 1 1.249188 0.512664 0.733380 11.00000 0.04045 0.03991 = 0.04654 -0.00421 -0.00705 -0.02051 AFIX 43 H28A 2 1.299455 0.549162 0.712461 11.00000 -1.20000 AFIX 0 C29 1 1.198598 0.746474 0.650417 11.00000 0.03149 0.03609 = 0.02837 0.00045 -0.00704 -0.01784 C30 1 1.276927 0.700614 0.562621 11.00000 0.04987 0.06274 = 0.03577 -0.00799 -0.00487 -0.03223 AFIX 43 H30A 2 1.256920 0.661103 0.528588 11.00000 -1.20000 AFIX 0 C31 1 1.383024 0.711696 0.524377 11.00000 0.04029 0.07212 = 0.04458 -0.01169 0.00506 -0.03224 AFIX 43 H31A 2 1.432852 0.681260 0.465043 11.00000 -1.20000 AFIX 0 C32 1 1.414449 0.768192 0.574821 11.00000 0.03287 0.06512 = 0.04691 -0.00275 -0.00471 -0.02973 C33 1 1.339215 0.813610 0.662778 11.00000 0.03618 0.05144 = 0.05593 -0.00916 -0.00976 -0.02643 AFIX 43 H33A 2 1.361240 0.850603 0.697424 11.00000 -1.20000 AFIX 0 C34 1 1.231470 0.804402 0.699571 11.00000 0.03682 0.04211 = 0.03449 -0.00199 -0.00756 -0.01731 AFIX 43 H34A 2 1.180495 0.837384 0.757879 11.00000 -1.20000 AFIX 0 C35 1 1.015170 0.726375 0.596495 11.00000 0.03861 0.03522 = 0.02484 -0.00069 -0.01178 -0.02162 C36 1 0.998166 0.820748 0.538477 11.00000 0.06819 0.04897 = 0.03817 0.00304 -0.02023 -0.04215 AFIX 43 H36A 2 1.019748 0.874717 0.551072 11.00000 -1.20000 AFIX 0 C37 1 0.950611 0.838673 0.462649 11.00000 0.05853 0.05556 = 0.03249 0.01315 -0.01704 -0.03916 AFIX 43 H37A 2 0.942574 0.901992 0.424276 11.00000 -1.20000 AFIX 0 C38 1 0.915232 0.759375 0.445501 11.00000 0.04129 0.05858 = 0.02574 0.00230 -0.01429 -0.02618 C39 1 0.933005 0.664763 0.502038 11.00000 0.07301 0.04883 = 0.04769 -0.00016 -0.02918 -0.03672 AFIX 43 H39A 2 0.911186 0.610716 0.489975 11.00000 -1.20000 AFIX 0 C40 1 0.981960 0.648231 0.575530 11.00000 0.06495 0.03704 = 0.03942 0.00316 -0.02272 -0.02674 AFIX 43 H40A 2 0.993057 0.583145 0.612020 11.00000 -1.20000 AFIX 0 C41 1 1.377974 0.178862 0.840316 11.00000 0.06009 0.04950 = 0.08920 0.01478 -0.04155 -0.00308 AFIX 33 H41A 2 1.392326 0.102781 0.860836 11.00000 -1.50000 H41B 2 1.438691 0.177109 0.782732 11.00000 -1.50000 H41C 2 1.380999 0.218698 0.888343 11.00000 -1.50000 AFIX 0 C42 1 1.600170 0.736329 0.456040 11.00000 0.04767 0.13380 = 0.07577 -0.00843 0.00851 -0.04804 AFIX 33 H42A 2 1.668604 0.752759 0.443545 11.00000 -1.50000 H42B 2 1.626597 0.655744 0.457251 11.00000 -1.50000 H42C 2 1.560463 0.768614 0.407172 11.00000 -1.50000 AFIX 0 C43 1 0.827440 0.871256 0.326574 11.00000 0.14123 0.11562 = 0.07624 0.05238 -0.07590 -0.09411 AFIX 33 H43A 2 0.793128 0.865939 0.279475 11.00000 -1.50000 H43B 2 0.768216 0.931139 0.370340 11.00000 -1.50000 H43C 2 0.895901 0.887095 0.296426 11.00000 -1.50000 AFIX 0 C44 1 0.488601 0.487424 0.849121 11.00000 0.09423 0.21664 = 0.24438 -0.02483 -0.02063 -0.06919 AFIX 43 H44A 2 0.415228 0.535137 0.889024 11.00000 -1.20000 AFIX 0 C45 1 0.558063 0.370327 0.862300 11.00000 0.12145 0.16576 = 0.19467 -0.01046 -0.06514 -0.06285 AFIX 43 H45A 2 0.527915 0.339702 0.918696 11.00000 -1.20000 AFIX 0 C46 1 0.662079 0.297288 0.804009 11.00000 0.12111 0.09130 = 0.21568 0.02344 -0.10667 -0.04898 AFIX 43 H46A 2 0.693946 0.220384 0.817972 11.00000 -1.20000 AFIX 0 C47 1 0.720127 0.336859 0.724595 11.00000 0.11633 0.12245 = 0.16956 0.02178 -0.04779 -0.06875 AFIX 43 H47A 2 0.795362 0.290862 0.685790 11.00000 -1.20000 AFIX 0 C48 1 0.656271 0.454797 0.705527 11.00000 0.20797 0.11168 = 0.12182 0.03570 -0.09166 -0.11234 C49 1 0.550788 0.514718 0.767318 11.00000 0.07054 0.11141 = 0.21590 -0.08852 -0.05803 -0.00094 AFIX 43 H49A 2 0.513261 0.590035 0.750175 11.00000 -1.20000 AFIX 0 C50 1 0.724635 0.491384 0.626464 11.00000 0.41013 0.29338 = 0.10320 -0.00584 -0.00531 -0.23820 AFIX 33 H50A 2 0.796640 0.427282 0.596284 11.00000 -1.50000 H50B 2 0.677898 0.528038 0.582477 11.00000 -1.50000 H50C 2 0.746001 0.543791 0.646694 11.00000 -1.50000 AFIX 0 HKLF 4 REM 12663_0m in P-1 REM R1 = 0.0451 for 5862 Fo > 4sig(Fo) and 0.0881 for all 8448 data REM 523 parameters refined using 1 restraints END WGHT 0.0104 0.0000 REM Highest difference peak 1.366, deepest hole -1.488, 1-sigma level 0.137 Q1 1 0.9322 0.8971 0.8211 11.00000 0.05 1.37 Q2 1 0.8622 0.8000 0.8236 11.00000 0.05 1.33 Q3 1 1.6869 0.5573 0.4720 11.00000 0.05 1.29 Q4 1 0.8706 0.9321 0.7552 11.00000 0.05 0.91 Q5 1 0.8845 0.8836 0.8198 11.00000 0.05 0.88 Q6 1 0.9218 0.7649 0.8914 11.00000 0.05 0.83 Q7 1 0.9787 0.7345 0.8147 11.00000 0.05 0.77 Q8 1 0.5032 0.4629 0.8386 11.00000 0.05 0.73 Q9 1 0.9238 0.7201 0.8318 11.00000 0.05 0.73 Q10 1 0.8208 0.8607 0.8776 11.00000 0.05 0.71 Q11 1 0.9339 0.9126 0.7447 11.00000 0.05 0.68 Q12 1 0.7126 0.9383 0.7993 11.00000 0.05 0.62 Q13 1 0.8254 0.9576 0.8598 11.00000 0.05 0.60 Q14 1 0.9743 0.8194 0.8812 11.00000 0.05 0.60 Q15 1 0.8740 0.9808 0.8014 11.00000 0.05 0.60 Q16 1 0.8500 0.9436 0.8922 11.00000 0.05 0.58 Q17 1 0.9605 0.7595 0.7563 11.00000 0.05 0.58 Q18 1 1.0527 0.7144 0.6355 11.00000 0.05 0.58 Q19 1 0.8599 0.7713 0.8955 11.00000 0.05 0.57 Q20 1 0.8181 0.8802 0.7670 11.00000 0.05 0.57 ; _shelx_res_checksum 1312 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 0.89640(2) 0.85140(2) 0.82350(2) 0.02800(7) Uani 1 1 d . . . . . Cl Cl 0.95581(12) 1.00705(11) 0.75703(10) 0.0398(4) Uani 1 1 d . . . . . P P 1.06233(12) 0.72185(12) 0.70158(10) 0.0299(4) Uani 1 1 d . . . . . O1 O 1.2618(3) 0.2354(3) 0.8240(3) 0.0571(12) Uani 1 1 d . . . . . O2 O 1.5173(3) 0.7842(4) 0.5464(3) 0.0744(14) Uani 1 1 d . . . . . O3 O 0.8640(3) 0.7686(3) 0.3754(3) 0.0580(12) Uani 1 1 d . . . . . N1 N 0.9888(4) 0.8191(3) 0.9234(3) 0.0285(11) Uani 1 1 d . . . . . N2 N 0.7804(3) 0.8932(4) 0.7414(3) 0.0307(11) Uani 1 1 d . . . . . C1 C 1.0997(5) 0.7353(4) 0.9208(4) 0.0403(15) Uani 1 1 d . . . . . H1A H 1.138412 0.682745 0.871595 0.048 Uiso 1 1 calc R U . . . C2 C 1.1567(5) 0.7247(5) 0.9870(4) 0.0478(16) Uani 1 1 d . . . . . H2A H 1.233236 0.666428 0.982389 0.057 Uiso 1 1 calc R U . . . C3 C 1.1004(6) 0.8008(5) 1.0607(4) 0.0539(17) Uani 1 1 d . . . . . H3A H 1.139048 0.796078 1.105708 0.065 Uiso 1 1 calc R U . . . C4 C 0.9867(5) 0.8836(5) 1.0670(4) 0.0416(15) Uani 1 1 d . . . . . H4A H 0.947155 0.934752 1.117236 0.050 Uiso 1 1 calc R U . . . C5 C 0.9294(5) 0.8920(4) 0.9989(4) 0.0318(13) Uani 1 1 d . . . . . C6 C 0.8055(5) 0.9717(4) 1.0020(4) 0.0312(13) Uani 1 1 d . . . . . C7 C 0.7294(5) 1.0521(5) 1.0752(4) 0.0466(16) Uani 1 1 d . . . . . H7A H 0.759746 1.060353 1.121664 0.056 Uiso 1 1 calc R U . . . C8 C 0.6112(5) 1.1180(5) 1.0781(4) 0.0522(17) Uani 1 1 d . . . . . H8A H 0.560660 1.170245 1.126825 0.063 Uiso 1 1 calc R U . . . C9 C 0.5673(5) 1.1062(5) 1.0079(4) 0.0490(17) Uani 1 1 d . . . . . H9A H 0.486534 1.149822 1.010464 0.059 Uiso 1 1 calc R U . . . C10 C 0.6422(5) 1.0305(4) 0.9340(4) 0.0427(15) Uani 1 1 d . . . . . H10A H 0.610899 1.024778 0.887198 0.051 Uiso 1 1 calc R U . . . C11 C 0.7641(4) 0.9621(4) 0.9280(3) 0.0266(13) Uani 1 1 d . . . . . C12 C 0.7548(5) 0.9813(5) 0.6837(4) 0.0437(15) Uani 1 1 d . . . . . H12A H 0.791656 1.029145 0.678835 0.052 Uiso 1 1 calc R U . . . C13 C 0.6752(5) 1.0053(5) 0.6300(4) 0.0577(18) Uani 1 1 d . . . . . H13A H 0.658474 1.068267 0.590729 0.069 Uiso 1 1 calc R U . . . C14 C 0.6223(5) 0.9342(6) 0.6364(4) 0.0591(19) Uani 1 1 d . . . . . H14A H 0.570673 0.946733 0.599994 0.071 Uiso 1 1 calc R U . . . C15 C 0.6464(4) 0.8440(5) 0.6974(4) 0.0480(16) Uani 1 1 d . . . . . H15A H 0.609432 0.796149 0.703044 0.058 Uiso 1 1 calc R U . . . C16 C 0.7258(4) 0.8233(5) 0.7513(4) 0.0362(14) Uani 1 1 d . . . . . C17 C 0.7538(4) 0.7347(4) 0.8214(4) 0.0327(14) Uani 1 1 d . . . . . C18 C 0.7080(5) 0.6534(5) 0.8419(4) 0.0524(17) Uani 1 1 d . . . . . H18A H 0.659154 0.652137 0.807677 0.063 Uiso 1 1 calc R U . . . C19 C 0.7345(5) 0.5764(5) 0.9117(5) 0.0598(19) Uani 1 1 d . . . . . H19A H 0.705967 0.521128 0.923867 0.072 Uiso 1 1 calc R U . . . C20 C 0.8042(5) 0.5804(5) 0.9646(4) 0.0544(17) Uani 1 1 d . . . . . H20A H 0.819411 0.529186 1.013723 0.065 Uiso 1 1 calc R U . . . C21 C 0.8515(5) 0.6590(4) 0.9459(4) 0.0434(15) Uani 1 1 d . . . . . H21A H 0.897904 0.660341 0.982403 0.052 Uiso 1 1 calc R U . . . C22 C 0.8297(4) 0.7366(4) 0.8721(4) 0.0313(13) Uani 1 1 d . . . . . C23 C 1.1298(4) 0.5714(4) 0.7327(3) 0.0287(13) Uani 1 1 d . . . . . C24 C 1.0568(4) 0.5122(4) 0.7655(3) 0.0361(14) Uani 1 1 d . . . . . H24A H 0.975388 0.549030 0.768207 0.043 Uiso 1 1 calc R U . . . C25 C 1.1051(5) 0.4003(4) 0.7935(4) 0.0411(15) Uani 1 1 d . . . . . H25A H 1.056776 0.361710 0.812147 0.049 Uiso 1 1 calc R U . . . C26 C 1.2241(5) 0.3457(4) 0.7941(4) 0.0393(15) Uani 1 1 d . . . . . C27 C 1.2966(5) 0.4020(5) 0.7639(4) 0.0421(15) Uani 1 1 d . . . . . H27A H 1.377044 0.365625 0.764072 0.050 Uiso 1 1 calc R U . . . C28 C 1.2492(5) 0.5127(5) 0.7334(4) 0.0419(15) Uani 1 1 d . . . . . H28A H 1.299455 0.549162 0.712461 0.050 Uiso 1 1 calc R U . . . C29 C 1.1986(4) 0.7465(4) 0.6504(4) 0.0311(13) Uani 1 1 d . . . . . C30 C 1.2769(5) 0.7006(5) 0.5626(4) 0.0473(16) Uani 1 1 d . . . . . H30A H 1.256920 0.661103 0.528588 0.057 Uiso 1 1 calc R U . . . C31 C 1.3830(5) 0.7117(5) 0.5244(4) 0.0522(17) Uani 1 1 d . . . . . H31A H 1.432852 0.681260 0.465043 0.063 Uiso 1 1 calc R U . . . C32 C 1.4144(5) 0.7682(5) 0.5748(4) 0.0463(17) Uani 1 1 d . . . . . C33 C 1.3392(5) 0.8136(4) 0.6628(4) 0.0447(16) Uani 1 1 d . . . . . H33A H 1.361240 0.850603 0.697424 0.054 Uiso 1 1 calc R U . . . C34 C 1.2315(4) 0.8044(4) 0.6996(4) 0.0381(14) Uani 1 1 d . . . . . H34A H 1.180495 0.837384 0.757879 0.046 Uiso 1 1 calc R U . . . C35 C 1.0152(4) 0.7264(4) 0.5965(3) 0.0299(13) Uani 1 1 d . . . . . C36 C 0.9982(5) 0.8207(5) 0.5385(4) 0.0442(16) Uani 1 1 d . . . . . H36A H 1.019748 0.874717 0.551072 0.053 Uiso 1 1 calc R U . . . C37 C 0.9506(5) 0.8387(5) 0.4626(4) 0.0435(15) Uani 1 1 d . . . . . H37A H 0.942574 0.901992 0.424276 0.052 Uiso 1 1 calc R U . . . C38 C 0.9152(5) 0.7594(5) 0.4455(4) 0.0390(15) Uani 1 1 d . . . . . C39 C 0.9330(5) 0.6648(5) 0.5020(4) 0.0493(16) Uani 1 1 d . . . . . H39A H 0.911186 0.610716 0.489975 0.059 Uiso 1 1 calc R U . . . C40 C 0.9820(5) 0.6482(4) 0.5755(4) 0.0436(15) Uani 1 1 d . . . . . H40A H 0.993057 0.583145 0.612020 0.052 Uiso 1 1 calc R U . . . C41 C 1.3780(5) 0.1789(5) 0.8403(4) 0.071(2) Uani 1 1 d . . . . . H41A H 1.392326 0.102781 0.860836 0.106 Uiso 1 1 calc R U . . . H41B H 1.438691 0.177109 0.782732 0.106 Uiso 1 1 calc R U . . . H41C H 1.380999 0.218698 0.888343 0.106 Uiso 1 1 calc R U . . . C42 C 1.6002(5) 0.7363(6) 0.4560(5) 0.088(2) Uani 1 1 d . . . . . H42A H 1.668604 0.752759 0.443545 0.132 Uiso 1 1 calc R U . . . H42B H 1.626597 0.655744 0.457251 0.132 Uiso 1 1 calc R U . . . H42C H 1.560463 0.768614 0.407172 0.132 Uiso 1 1 calc R U . . . C43 C 0.8274(6) 0.8713(6) 0.3266(4) 0.090(3) Uani 1 1 d . . . . . H43A H 0.793128 0.865939 0.279475 0.135 Uiso 1 1 calc R U . . . H43B H 0.768216 0.931139 0.370340 0.135 Uiso 1 1 calc R U . . . H43C H 0.895901 0.887095 0.296426 0.135 Uiso 1 1 calc R U . . . C44 C 0.4886(12) 0.4874(14) 0.8491(12) 0.188(7) Uani 1 1 d . . . . . H44A H 0.415228 0.535137 0.889024 0.226 Uiso 1 1 calc R U . . . C45 C 0.5581(14) 0.3703(14) 0.8623(10) 0.154(5) Uani 1 1 d . . . . . H45A H 0.527915 0.339702 0.918696 0.185 Uiso 1 1 calc R U . . . C46 C 0.6621(12) 0.2973(9) 0.8040(11) 0.129(4) Uani 1 1 d . . . . . H46A H 0.693946 0.220384 0.817972 0.155 Uiso 1 1 calc R U . . . C47 C 0.7201(9) 0.3369(11) 0.7246(8) 0.130(4) Uani 1 1 d . . . . . H47A H 0.795362 0.290862 0.685790 0.156 Uiso 1 1 calc R U . . . C48 C 0.6563(15) 0.4548(12) 0.7055(8) 0.123(4) Uani 1 1 d . U . . . C49 C 0.5508(11) 0.5147(9) 0.7673(11) 0.134(6) Uani 1 1 d . . . . . H49A H 0.513261 0.590035 0.750175 0.160 Uiso 1 1 calc R U . . . C50 C 0.7246(12) 0.4914(10) 0.6265(7) 0.251(7) Uani 1 1 d . U . . . H50A H 0.796640 0.427282 0.596284 0.377 Uiso 1 1 calc R U . . . H50B H 0.677898 0.528038 0.582477 0.377 Uiso 1 1 calc R U . . . H50C H 0.746001 0.543791 0.646694 0.377 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 Ir 0.03201(13) 0.03030(13) 0.02517(13) 0.00001(9) -0.00973(9) -0.01526(10) Cl 0.0481(9) 0.0364(9) 0.0421(9) 0.0031(7) -0.0130(7) -0.0249(8) P 0.0343(9) 0.0322(9) 0.0263(9) -0.0016(7) -0.0090(7) -0.0163(7) O1 0.067(3) 0.033(3) 0.075(3) 0.012(2) -0.039(3) -0.016(2) O2 0.047(3) 0.115(4) 0.075(4) -0.024(3) 0.003(3) -0.052(3) O3 0.083(3) 0.067(3) 0.052(3) 0.010(2) -0.043(3) -0.044(3) N1 0.033(3) 0.032(3) 0.024(3) 0.003(2) -0.012(2) -0.015(2) N2 0.032(3) 0.033(3) 0.027(3) -0.001(2) -0.010(2) -0.012(2) C1 0.043(4) 0.035(4) 0.042(4) -0.005(3) -0.016(3) -0.012(3) C2 0.053(4) 0.045(4) 0.045(4) 0.001(3) -0.031(4) -0.010(3) C3 0.065(5) 0.064(5) 0.049(5) 0.010(4) -0.039(4) -0.029(4) C4 0.053(4) 0.048(4) 0.028(4) -0.007(3) -0.013(3) -0.023(3) C5 0.044(4) 0.039(4) 0.022(3) 0.001(3) -0.012(3) -0.026(3) C6 0.041(4) 0.029(3) 0.026(3) 0.004(3) -0.010(3) -0.018(3) C7 0.055(4) 0.054(4) 0.036(4) -0.009(3) -0.010(3) -0.027(4) C8 0.048(4) 0.048(4) 0.043(4) -0.013(3) -0.004(3) -0.007(3) C9 0.034(4) 0.045(4) 0.045(4) -0.005(3) -0.005(3) 0.000(3) C10 0.033(4) 0.044(4) 0.043(4) -0.005(3) -0.011(3) -0.007(3) C11 0.037(3) 0.021(3) 0.023(3) 0.004(2) -0.007(3) -0.015(3) C12 0.046(4) 0.042(4) 0.043(4) 0.008(3) -0.020(3) -0.016(3) C13 0.059(4) 0.058(5) 0.054(5) 0.014(4) -0.038(4) -0.013(4) C14 0.045(4) 0.073(5) 0.055(5) -0.004(4) -0.033(4) -0.009(4) C15 0.028(3) 0.060(5) 0.055(4) -0.022(4) -0.009(3) -0.014(3) C16 0.031(3) 0.043(4) 0.039(4) -0.012(3) -0.008(3) -0.017(3) C17 0.020(3) 0.029(3) 0.038(4) -0.008(3) 0.001(3) -0.004(3) C18 0.046(4) 0.048(4) 0.073(5) -0.007(4) -0.014(4) -0.028(4) C19 0.058(5) 0.049(5) 0.078(6) 0.000(4) -0.010(4) -0.034(4) C20 0.078(5) 0.049(4) 0.037(4) 0.012(3) -0.010(4) -0.035(4) C21 0.061(4) 0.039(4) 0.033(4) 0.002(3) -0.008(3) -0.028(3) C22 0.025(3) 0.039(4) 0.023(3) -0.007(3) 0.004(3) -0.012(3) C23 0.028(3) 0.032(3) 0.025(3) -0.006(3) -0.006(3) -0.011(3) C24 0.030(3) 0.035(4) 0.037(4) -0.010(3) -0.006(3) -0.008(3) C25 0.040(4) 0.034(4) 0.047(4) -0.001(3) -0.018(3) -0.010(3) C26 0.052(4) 0.022(3) 0.038(4) -0.002(3) -0.017(3) -0.007(3) C27 0.034(4) 0.036(4) 0.053(4) 0.001(3) -0.019(3) -0.009(3) C28 0.040(4) 0.040(4) 0.047(4) -0.004(3) -0.007(3) -0.021(3) C29 0.031(3) 0.036(3) 0.028(3) 0.000(3) -0.007(3) -0.018(3) C30 0.050(4) 0.063(4) 0.036(4) -0.008(3) -0.005(3) -0.032(4) C31 0.040(4) 0.072(5) 0.045(4) -0.012(3) 0.005(3) -0.032(4) C32 0.033(4) 0.065(5) 0.047(4) -0.003(4) -0.005(3) -0.030(4) C33 0.036(4) 0.051(4) 0.056(5) -0.009(3) -0.010(3) -0.026(3) C34 0.037(4) 0.042(4) 0.034(4) -0.002(3) -0.008(3) -0.017(3) C35 0.039(3) 0.035(4) 0.025(3) -0.001(3) -0.012(3) -0.022(3) C36 0.068(4) 0.049(4) 0.038(4) 0.003(3) -0.020(3) -0.042(4) C37 0.059(4) 0.056(4) 0.032(4) 0.013(3) -0.017(3) -0.039(4) C38 0.041(4) 0.059(4) 0.026(4) 0.002(3) -0.014(3) -0.026(3) C39 0.073(5) 0.049(4) 0.048(4) 0.000(3) -0.029(4) -0.037(4) C40 0.065(4) 0.037(4) 0.039(4) 0.003(3) -0.023(3) -0.027(3) C41 0.060(5) 0.050(4) 0.089(6) 0.015(4) -0.042(4) -0.003(4) C42 0.048(5) 0.134(7) 0.076(6) -0.008(5) 0.009(4) -0.048(5) C43 0.141(7) 0.116(7) 0.076(6) 0.052(5) -0.076(5) -0.094(6) C44 0.094(11) 0.217(18) 0.244(19) -0.025(15) -0.021(11) -0.069(11) C45 0.121(12) 0.166(14) 0.195(14) -0.010(13) -0.065(11) -0.063(10) C46 0.121(10) 0.091(9) 0.216(15) 0.023(10) -0.107(10) -0.049(9) C47 0.116(8) 0.122(11) 0.170(12) 0.022(8) -0.048(8) -0.069(9) C48 0.208(14) 0.112(8) 0.122(9) 0.036(8) -0.092(10) -0.112(9) C49 0.071(8) 0.111(9) 0.216(16) -0.089(11) -0.058(8) -0.001(7) C50 0.41(2) 0.293(17) 0.103(10) -0.006(10) -0.005(11) -0.238(15) 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' P P 0.1023 0.0942 '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 C22 Ir C11 89.91(18) . . ? C22 Ir N2 80.74(19) . . ? C11 Ir N2 91.65(18) . . ? C22 Ir N1 95.85(18) . . ? C11 Ir N1 80.00(19) . . ? N2 Ir N1 171.03(16) . . ? C22 Ir P 92.27(14) . . ? C11 Ir P 176.71(14) . . ? N2 Ir P 91.12(12) . . ? N1 Ir P 97.32(13) . . ? C22 Ir Cl 172.91(15) . . ? C11 Ir Cl 87.62(13) . . ? N2 Ir Cl 92.68(12) . . ? N1 Ir Cl 90.27(11) . . ? P Ir Cl 90.49(6) . . ? C35 P C23 105.5(2) . . ? C35 P C29 101.8(2) . . ? C23 P C29 100.7(2) . . ? C35 P Ir 110.92(17) . . ? C23 P Ir 117.24(16) . . ? C29 P Ir 118.80(17) . . ? C26 O1 C41 118.5(4) . . ? C32 O2 C42 116.8(5) . . ? C38 O3 C43 118.3(4) . . ? C1 N1 C5 118.2(4) . . ? C1 N1 Ir 126.9(4) . . ? C5 N1 Ir 114.8(3) . . ? C12 N2 C16 119.7(5) . . ? C12 N2 Ir 125.6(4) . . ? C16 N2 Ir 114.7(4) . . ? N1 C1 C2 122.9(5) . . ? N1 C1 H1A 118.6 . . ? C2 C1 H1A 118.6 . . ? C1 C2 C3 119.4(5) . . ? C1 C2 H2A 120.3 . . ? C3 C2 H2A 120.3 . . ? C4 C3 C2 118.9(5) . . ? C4 C3 H3A 120.5 . . ? C2 C3 H3A 120.5 . . ? C3 C4 C5 120.7(5) . . ? C3 C4 H4A 119.7 . . ? C5 C4 H4A 119.7 . . ? N1 C5 C4 119.8(5) . . ? N1 C5 C6 114.9(5) . . ? C4 C5 C6 125.3(5) . . ? C11 C6 C7 121.1(5) . . ? C11 C6 C5 115.8(5) . . ? C7 C6 C5 123.1(5) . . ? C8 C7 C6 120.2(5) . . ? C8 C7 H7A 119.9 . . ? C6 C7 H7A 119.9 . . ? C7 C8 C9 119.5(6) . . ? C7 C8 H8A 120.2 . . ? C9 C8 H8A 120.2 . . ? C10 C9 C8 120.8(5) . . ? C10 C9 H9A 119.6 . . ? C8 C9 H9A 119.6 . . ? C9 C10 C11 121.5(5) . . ? C9 C10 H10A 119.3 . . ? C11 C10 H10A 119.3 . . ? C10 C11 C6 116.8(5) . . ? C10 C11 Ir 129.7(4) . . ? C6 C11 Ir 113.5(4) . . ? N2 C12 C13 122.9(5) . . ? N2 C12 H12A 118.6 . . ? C13 C12 H12A 118.6 . . ? C14 C13 C12 118.4(6) . . ? C14 C13 H13A 120.8 . . ? C12 C13 H13A 120.8 . . ? C13 C14 C15 119.1(6) . . ? C13 C14 H14A 120.4 . . ? C15 C14 H14A 120.4 . . ? C14 C15 C16 120.8(5) . . ? C14 C15 H15A 119.6 . . ? C16 C15 H15A 119.6 . . ? N2 C16 C15 118.9(5) . . ? N2 C16 C17 115.0(5) . . ? C15 C16 C17 126.0(5) . . ? C18 C17 C22 120.4(5) . . ? C18 C17 C16 124.1(5) . . ? C22 C17 C16 115.4(5) . . ? C19 C18 C17 120.3(6) . . ? C19 C18 H18A 119.9 . . ? C17 C18 H18A 119.9 . . ? C18 C19 C20 119.9(6) . . ? C18 C19 H19A 120.1 . . ? C20 C19 H19A 120.1 . . ? C21 C20 C19 121.3(6) . . ? C21 C20 H20A 119.3 . . ? C19 C20 H20A 119.3 . . ? C20 C21 C22 120.1(5) . . ? C20 C21 H21A 119.9 . . ? C22 C21 H21A 119.9 . . ? C21 C22 C17 117.8(5) . . ? C21 C22 Ir 128.5(4) . . ? C17 C22 Ir 113.6(4) . . ? C28 C23 C24 116.5(5) . . ? C28 C23 P 123.1(4) . . ? C24 C23 P 120.2(4) . . ? C25 C24 C23 120.9(5) . . ? C25 C24 H24A 119.6 . . ? C23 C24 H24A 119.6 . . ? C26 C25 C24 120.5(5) . . ? C26 C25 H25A 119.8 . . ? C24 C25 H25A 119.8 . . ? O1 C26 C25 115.4(5) . . ? O1 C26 C27 124.8(5) . . ? C25 C26 C27 119.7(5) . . ? C26 C27 C28 119.7(5) . . ? C26 C27 H27A 120.2 . . ? C28 C27 H27A 120.2 . . ? C27 C28 C23 122.6(5) . . ? C27 C28 H28A 118.7 . . ? C23 C28 H28A 118.7 . . ? C34 C29 C30 117.4(5) . . ? C34 C29 P 122.0(4) . . ? C30 C29 P 120.5(4) . . ? C31 C30 C29 122.3(5) . . ? C31 C30 H30A 118.8 . . ? C29 C30 H30A 118.8 . . ? C32 C31 C30 119.3(5) . . ? C32 C31 H31A 120.4 . . ? C30 C31 H31A 120.4 . . ? O2 C32 C31 125.6(6) . . ? O2 C32 C33 114.6(5) . . ? C31 C32 C33 119.8(5) . . ? C34 C33 C32 120.5(5) . . ? C34 C33 H33A 119.8 . . ? C32 C33 H33A 119.8 . . ? C33 C34 C29 120.7(5) . . ? C33 C34 H34A 119.6 . . ? C29 C34 H34A 119.6 . . ? C40 C35 C36 116.6(5) . . ? C40 C35 P 124.6(4) . . ? C36 C35 P 118.4(4) . . ? C37 C36 C35 123.3(5) . . ? C37 C36 H36A 118.3 . . ? C35 C36 H36A 118.3 . . ? C36 C37 C38 118.3(5) . . ? C36 C37 H37A 120.9 . . ? C38 C37 H37A 120.9 . . ? O3 C38 C39 117.0(5) . . ? O3 C38 C37 124.1(5) . . ? C39 C38 C37 118.8(5) . . ? C40 C39 C38 121.7(5) . . ? C40 C39 H39A 119.1 . . ? C38 C39 H39A 119.1 . . ? C39 C40 C35 121.3(5) . . ? C39 C40 H40A 119.4 . . ? C35 C40 H40A 119.4 . . ? O1 C41 H41A 109.5 . . ? O1 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? O1 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O2 C42 H42A 109.5 . . ? O2 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? O2 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O3 C43 H43A 109.5 . . ? O3 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? O3 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C49 C44 C45 105.6(14) . . ? C49 C44 H44A 127.2 . . ? C45 C44 H44A 127.2 . . ? C46 C45 C44 128.8(15) . . ? C46 C45 H45A 115.6 . . ? C44 C45 H45A 115.6 . . ? C45 C46 C47 119.8(12) . . ? C45 C46 H46A 120.1 . . ? C47 C46 H46A 120.1 . . ? C46 C47 C48 114.9(11) . . ? C46 C47 H47A 122.5 . . ? C48 C47 H47A 122.5 . . ? C49 C48 C50 129.8(15) . . ? C49 C48 C47 118.0(11) . . ? C50 C48 C47 111.8(15) . . ? C48 C49 C44 132.5(14) . . ? C48 C49 H49A 113.8 . . ? C44 C49 H49A 113.8 . . ? C48 C50 H50A 109.5 . . ? C48 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C48 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 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 Ir C22 2.012(5) . ? Ir C11 2.049(5) . ? Ir N2 2.058(4) . ? Ir N1 2.066(4) . ? Ir P 2.4388(16) . ? Ir Cl 2.4861(15) . ? P C35 1.826(5) . ? P C23 1.835(5) . ? P C29 1.844(5) . ? O1 C26 1.371(6) . ? O1 C41 1.428(6) . ? O2 C32 1.367(6) . ? O2 C42 1.442(6) . ? O3 C38 1.361(6) . ? O3 C43 1.399(6) . ? N1 C1 1.355(6) . ? N1 C5 1.367(6) . ? N2 C12 1.327(6) . ? N2 C16 1.360(6) . ? C1 C2 1.357(6) . ? C1 H1A 0.9300 . ? C2 C3 1.373(7) . ? C2 H2A 0.9300 . ? C3 C4 1.366(7) . ? C3 H3A 0.9300 . ? C4 C5 1.391(6) . ? C4 H4A 0.9300 . ? C5 C6 1.460(7) . ? C6 C11 1.403(6) . ? C6 C7 1.410(7) . ? C7 C8 1.368(7) . ? C7 H7A 0.9300 . ? C8 C9 1.384(7) . ? C8 H8A 0.9300 . ? C9 C10 1.383(7) . ? C9 H9A 0.9300 . ? C10 C11 1.401(6) . ? C10 H10A 0.9300 . ? C12 C13 1.391(7) . ? C12 H12A 0.9300 . ? C13 C14 1.365(7) . ? C13 H13A 0.9300 . ? C14 C15 1.374(7) . ? C14 H14A 0.9300 . ? C15 C16 1.401(7) . ? C15 H15A 0.9300 . ? C16 C17 1.452(7) . ? C17 C18 1.401(6) . ? C17 C22 1.418(6) . ? C18 C19 1.360(7) . ? C18 H18A 0.9300 . ? C19 C20 1.384(7) . ? C19 H19A 0.9300 . ? C20 C21 1.383(7) . ? C20 H20A 0.9300 . ? C21 C22 1.400(6) . ? C21 H21A 0.9300 . ? C23 C28 1.384(6) . ? C23 C24 1.418(6) . ? C24 C25 1.383(6) . ? C24 H24A 0.9300 . ? C25 C26 1.377(6) . ? C25 H25A 0.9300 . ? C26 C27 1.380(6) . ? C27 C28 1.380(6) . ? C27 H27A 0.9300 . ? C28 H28A 0.9300 . ? C29 C34 1.388(6) . ? C29 C30 1.392(6) . ? C30 C31 1.378(6) . ? C30 H30A 0.9300 . ? C31 C32 1.374(7) . ? C31 H31A 0.9300 . ? C32 C33 1.383(7) . ? C33 C34 1.383(6) . ? C33 H33A 0.9300 . ? C34 H34A 0.9300 . ? C35 C40 1.381(6) . ? C35 C36 1.388(6) . ? C36 C37 1.387(6) . ? C36 H36A 0.9300 . ? C37 C38 1.392(6) . ? C37 H37A 0.9300 . ? C38 C39 1.378(7) . ? C39 C40 1.369(7) . ? C39 H39A 0.9300 . ? C40 H40A 0.9300 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 C49 1.338(15) . ? C44 C45 1.421(15) . ? C44 H44A 0.9300 . ? C45 C46 1.353(13) . ? C45 H45A 0.9300 . ? C46 C47 1.366(12) . ? C46 H46A 0.9300 . ? C47 C48 1.435(12) . ? C47 H47A 0.9300 . ? C48 C49 1.335(13) . ? C48 C50 1.407(12) . ? C49 H49A 0.9300 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ?