#------------------------------------------------------------------------------ #$Date: 2018-10-11 01:30:30 +0300 (Thu, 11 Oct 2018) $ #$Revision: 211369 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/00/1550026.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_1550026 loop_ _publ_author_name 'Lam, Tsz Lung' 'Ka Chung, Tong' 'Yang, Chen' 'Kwong, Wai-Lun' 'Guan, Xiangguo' 'Li, Ming-De' 'Lo, Vanessa Kar-Yan' 'Chan, Sharon Lai-Fung' 'Phillips, David Lee' 'Lok, Chun-Nam' 'Che, Chi-Ming' _publ_section_title ; Luminescent ruffled iridium(III) porphyrin complexes containing N-heterocyclic carbene ligands: structures, spectroscopies and potent antitumor activities under dark and light irradiation conditions ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C8SC02920B _journal_year 2018 _chemical_formula_moiety 'C58 H52 Ir N8, F6 P, 0.13(C H2 Cl2)' _chemical_formula_sum 'C58.12 H52.25 Cl0.25 F6 Ir N8 P' _chemical_formula_weight 1208.86 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2015-06-26 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) ; _audit_update_record ; 2018-05-31 deposited with the CCDC. 2018-09-28 downloaded from the CCDC. ; _cell_angle_alpha 77.893(3) _cell_angle_beta 84.194(2) _cell_angle_gamma 78.728(3) _cell_formula_units_Z 4 _cell_length_a 12.7322(6) _cell_length_b 16.8417(10) _cell_length_c 26.2843(12) _cell_measurement_reflns_used 9387 _cell_measurement_temperature 100 _cell_measurement_theta_max 43.87 _cell_measurement_theta_min 2.73 _cell_volume 5393.9(5) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.415 _diffrn_measured_fraction_theta_max 0.961 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0726 _diffrn_reflns_av_unetI/netI 0.0850 _diffrn_reflns_Laue_measured_fraction_full 0.415 _diffrn_reflns_Laue_measured_fraction_max 0.961 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 28233 _diffrn_reflns_point_group_measured_fraction_full 0.415 _diffrn_reflns_point_group_measured_fraction_max 0.961 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 44.375 _diffrn_reflns_theta_min 1.722 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.745 _exptl_absorpt_correction_T_max 0.7488 _exptl_absorpt_correction_T_min 0.5526 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0870 before and 0.0664 after correction. The Ratio of minimum to maximum transmission is 0.7380. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour 'dull dark red' _exptl_crystal_colour_lustre dull _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.489 _exptl_crystal_description needle _exptl_crystal_F_000 2429 _exptl_crystal_recrystallization_method DCM/Et2O _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.002 _exptl_crystal_size_min 0.002 _refine_diff_density_max 1.744 _refine_diff_density_min -0.968 _refine_diff_density_rms 0.137 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1226 _refine_ls_number_reflns 8106 _refine_ls_number_restraints 980 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0863 _refine_ls_R_factor_gt 0.0559 _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^)+(0.0670P)^2^+50.9990P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1395 _refine_ls_wR_factor_ref 0.1526 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5880 _reflns_number_total 8106 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL David173_0m-p-1 in P-1 #2 REM reset to P-1 #2 CELL 1.54178 12.7322 16.8417 26.2843 77.893 84.1938 78.7277 ZERR 4 0.0006 0.001 0.0012 0.0025 0.0021 0.0025 LATT 1 SFAC C H Cl F Ir N P UNIT 232.5 209 1 24 4 32 4 DFIX 1.78 Cl1S C1S Cl2S C1S SIMU 0.01 0.02 1.7 SIMU 0.01 0.02 1.7 ISOR 0.01 0.02 Cl2S C1S Cl1S EADP Cl1S Cl2S C1S EADP N4A N1A C49A N3A Ir1A N2A C54A EADP N1 C4 C3 C2 C1 C20 C19 N4 N3 C14 C15 C16 C11 C10 C9 N2 C6 C5 L.S. 10 PLAN 7 TEMP 23 BOND fmap 2 53 ACTA REM REM REM WGHT 0.067000 50.999001 FVAR 0.06349 IR1 5 0.362184 0.779583 0.268867 11.00000 0.01230 0.04272 = 0.02693 -0.00764 0.00204 0.00066 IR1A 5 0.738233 1.206944 0.255561 11.00000 0.01648 0.03630 = 0.02364 -0.01288 0.00454 -0.00237 P1 7 0.140617 0.374292 0.367181 11.00000 0.02821 0.07082 = 0.08047 -0.04225 0.01160 -0.00947 N1A 6 0.761719 1.081982 0.260872 11.00000 0.01648 0.03630 = 0.02364 -0.01288 0.00454 -0.00237 F2 4 0.250610 0.376936 0.391888 11.00000 0.04265 0.05554 = 0.06327 -0.01051 0.00220 -0.01823 N3A 6 0.704398 1.331579 0.250950 11.00000 0.01648 0.03630 = 0.02364 -0.01288 0.00454 -0.00237 N2A 6 0.767779 1.223052 0.177832 11.00000 0.01648 0.03630 = 0.02364 -0.01288 0.00454 -0.00237 F1 4 0.120335 0.472949 0.352261 11.00000 0.03650 0.06345 = 0.06077 -0.01637 0.01331 0.00716 N1 6 0.206623 0.782832 0.295525 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 F3 4 0.076078 0.380012 0.422116 11.00000 0.06442 0.08029 = 0.07100 -0.04145 0.03585 -0.02076 C36 1 0.739605 0.733780 0.388180 11.00000 0.01770 0.04239 = 0.02658 -0.00727 0.00311 -0.00498 AFIX 43 H36 2 0.698715 0.782878 0.395186 11.00000 -1.20000 AFIX 0 N2 6 0.318017 0.793093 0.194680 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 N4 6 0.406121 0.767551 0.342455 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 F4 4 0.164126 0.276691 0.381243 11.00000 0.05812 0.06029 = 0.15316 -0.04781 0.01713 -0.01609 F5 4 0.033023 0.373428 0.341196 11.00000 0.02950 0.13866 = 0.12090 -0.07335 0.00736 -0.01324 N3 6 0.517032 0.775039 0.242241 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 N4A 6 0.717533 1.191202 0.334259 11.00000 0.01648 0.03630 = 0.02364 -0.01288 0.00454 -0.00237 C1A 1 0.740310 1.027045 0.304487 11.00000 0.01771 0.02990 = 0.02201 -0.00563 0.00237 0.00078 C5A 1 0.838189 1.078537 0.170810 11.00000 0.01584 0.04402 = 0.02829 -0.01554 -0.00046 -0.00162 C16A 1 0.716309 1.252476 0.363399 11.00000 0.01185 0.04079 = 0.02190 -0.01788 0.00174 -0.00992 C35 1 0.706307 0.694733 0.352010 11.00000 0.01197 0.04543 = 0.02529 -0.00071 -0.00025 -0.00325 C25 1 -0.078587 0.721128 0.142582 11.00000 0.02742 0.04814 = 0.04555 -0.01133 0.00512 -0.01839 AFIX 43 H25 2 -0.117484 0.749255 0.114093 11.00000 -1.20000 AFIX 0 C2A 1 0.769920 0.946062 0.291119 11.00000 0.01658 0.02991 = 0.02627 -0.00488 -0.00060 -0.00001 AFIX 43 H2A 2 0.760755 0.896761 0.313345 11.00000 -1.20000 AFIX 0 F6 4 0.205689 0.370095 0.311298 11.00000 0.03076 0.10771 = 0.07435 -0.05894 0.01736 -0.00400 C20A 1 0.708034 1.043201 0.353356 11.00000 0.02006 0.03071 = 0.01945 -0.00165 0.00019 -0.00631 C42 1 0.163044 0.825690 0.430949 11.00000 0.01788 0.04542 = 0.02746 -0.00429 0.00605 -0.00194 C24 1 -0.095662 0.643697 0.165747 11.00000 0.03503 0.05717 = 0.05167 -0.01057 0.00031 -0.02908 C6A 1 0.813955 1.164271 0.149908 11.00000 0.02030 0.04664 = 0.02525 -0.01743 -0.00090 0.00117 C26 1 -0.006132 0.759311 0.159662 11.00000 0.02328 0.04404 = 0.03986 -0.01320 0.00775 -0.01525 AFIX 43 H26 2 0.001747 0.812863 0.143940 11.00000 -1.20000 AFIX 0 C14A 1 0.701310 1.371966 0.291522 11.00000 0.01481 0.03670 = 0.02736 -0.01764 0.00930 -0.00635 C12A 1 0.662873 1.467815 0.218407 11.00000 0.02707 0.03762 = 0.03648 -0.01601 0.00198 -0.00109 AFIX 43 H12A 2 0.644698 1.517469 0.195158 11.00000 -1.20000 AFIX 0 C4 1 0.129053 0.763452 0.269263 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 C39A 1 0.788779 1.432476 0.447072 11.00000 0.02590 0.04274 = 0.02554 -0.01399 -0.00338 -0.00198 AFIX 43 H39A 2 0.849223 1.426739 0.465570 11.00000 -1.20000 AFIX 0 C43A 1 0.768609 0.926262 0.427997 11.00000 0.03444 0.04027 = 0.01952 -0.01191 0.00655 0.00039 AFIX 43 H43A 2 0.839510 0.931359 0.417909 11.00000 -1.20000 AFIX 0 C19 1 0.335215 0.786346 0.383344 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 C21 1 0.055257 0.715433 0.201259 11.00000 0.02189 0.04110 = 0.03452 -0.01261 0.00631 -0.00778 C4A 1 0.808081 1.040665 0.222409 11.00000 0.01493 0.03536 = 0.02629 -0.01134 0.00543 -0.00222 C13A 1 0.676349 1.458731 0.270008 11.00000 0.02450 0.03698 = 0.03245 -0.02428 0.01000 -0.00233 AFIX 43 H13A 2 0.670453 1.501266 0.288262 11.00000 -1.20000 AFIX 0 C14 1 0.606157 0.749738 0.271833 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 C35A 1 0.707753 1.388847 0.382504 11.00000 0.01225 0.04530 = 0.02932 -0.01477 0.00444 -0.00830 C15 1 0.598478 0.728311 0.326501 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 C47A 1 0.581388 0.965894 0.415982 11.00000 0.03517 0.03640 = 0.02813 -0.00395 0.00300 -0.00513 AFIX 43 H47A 2 0.524558 0.999023 0.397740 11.00000 -1.20000 AFIX 0 C11A 1 0.681746 1.387000 0.206302 11.00000 0.02185 0.03345 = 0.03165 -0.01232 0.00343 -0.00176 C39 1 0.867995 0.593362 0.363458 11.00000 0.00854 0.03249 = 0.03154 -0.00649 0.00186 -0.00374 AFIX 43 H39 2 0.912292 0.547096 0.354175 11.00000 -1.20000 AFIX 0 C45A 1 0.641186 0.862857 0.488594 11.00000 0.04734 0.04852 = 0.02297 -0.00879 0.00879 0.00369 C23A 1 0.861613 0.928612 0.078117 11.00000 0.02741 0.04355 = 0.02744 -0.00978 -0.00951 -0.00298 AFIX 43 H23A 2 0.818003 0.899108 0.066071 11.00000 -1.20000 AFIX 0 C27 1 -0.179346 0.605182 0.144946 11.00000 0.07538 0.09214 = 0.07315 -0.01273 -0.00862 -0.04263 AFIX 137 H27A 2 -0.248000 0.618886 0.162820 11.00000 -1.50000 H27B 2 -0.157558 0.546282 0.150856 11.00000 -1.50000 H27C 2 -0.184425 0.626471 0.108248 11.00000 -1.50000 AFIX 0 C42A 1 0.687962 0.974850 0.398134 11.00000 0.03065 0.03541 = 0.01990 -0.00842 0.00450 -0.00462 C3 1 0.030269 0.773937 0.301375 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 AFIX 43 H3 2 -0.036104 0.765761 0.293732 11.00000 -1.20000 AFIX 0 C6 1 0.224843 0.770172 0.183120 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 C41A 1 0.695555 1.540067 0.498542 11.00000 0.03585 0.04431 = 0.03192 -0.01357 0.00401 -0.00786 AFIX 137 H41D 2 0.748497 1.514944 0.523390 11.00000 -1.50000 H41E 2 0.625574 1.546192 0.516255 11.00000 -1.50000 H41F 2 0.709861 1.593342 0.481194 11.00000 -1.50000 AFIX 0 C38 1 0.897658 0.628405 0.401223 11.00000 0.01004 0.04153 = 0.02367 -0.00462 -0.00492 -0.00698 C31 1 0.646186 0.922610 0.002108 11.00000 0.02457 0.05725 = 0.04152 -0.00169 0.00190 0.00307 C9 1 0.379927 0.814613 0.150540 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 C21A 1 0.882698 1.021934 0.132988 11.00000 0.01423 0.04334 = 0.02576 -0.01213 -0.00341 0.00449 C40 1 0.773225 0.625676 0.338908 11.00000 0.00671 0.04081 = 0.03206 -0.00505 -0.00168 -0.00581 AFIX 43 H40 2 0.754494 0.600864 0.313521 11.00000 -1.20000 AFIX 0 C16 1 0.507983 0.739061 0.360257 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 C1 1 0.163978 0.799951 0.342983 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 C7 1 0.232910 0.781539 0.126319 11.00000 0.01555 0.03769 = 0.03042 -0.00947 0.00089 -0.00379 AFIX 43 H7 2 0.183341 0.769942 0.106510 11.00000 -1.20000 AFIX 0 C28A 1 0.650285 1.442965 0.111698 11.00000 0.04350 0.03934 = 0.03602 -0.01564 -0.00011 -0.01469 C11 1 0.551645 0.805160 0.192181 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 C37A 1 0.610478 1.490180 0.431783 11.00000 0.02465 0.04406 = 0.03418 -0.01310 0.00466 -0.00537 AFIX 43 H37A 2 0.546894 1.525154 0.438767 11.00000 -1.20000 AFIX 0 C9A 1 0.737894 1.295294 0.142729 11.00000 0.02284 0.03673 = 0.02199 -0.00584 0.00111 -0.00519 C40A 1 0.796379 1.385156 0.409301 11.00000 0.01596 0.03855 = 0.02426 -0.01807 0.00487 -0.00657 AFIX 43 H40A 2 0.860748 1.351215 0.402117 11.00000 -1.20000 AFIX 0 C25A 1 1.030187 0.969185 0.077424 11.00000 0.02264 0.03445 = 0.02363 -0.00766 -0.00066 0.00204 AFIX 43 H25A 2 1.102325 0.965211 0.066167 11.00000 -1.20000 AFIX 0 C46 1 0.046123 0.788268 0.508610 11.00000 0.01887 0.04812 = 0.03081 -0.00706 0.00349 -0.00758 AFIX 43 H46 2 0.005778 0.750827 0.528278 11.00000 -1.20000 AFIX 0 C18A 1 0.690065 1.135928 0.420736 11.00000 0.02701 0.04791 = 0.01865 -0.00567 0.00385 0.00314 AFIX 43 H18A 2 0.675993 1.098959 0.451157 11.00000 -1.20000 AFIX 0 C41 1 0.996866 0.589320 0.429831 11.00000 0.02480 0.06177 = 0.03852 -0.01571 -0.00635 -0.00110 AFIX 137 H41A 2 1.007302 0.530458 0.433324 11.00000 -1.50000 H41B 2 0.988915 0.603174 0.463797 11.00000 -1.50000 H41C 2 1.057821 0.609332 0.410667 11.00000 -1.50000 AFIX 0 C8 1 0.321591 0.810935 0.107004 11.00000 0.01656 0.03868 = 0.03128 -0.00694 0.00147 -0.00187 AFIX 43 H8 2 0.342166 0.826285 0.071887 11.00000 -1.20000 AFIX 0 C24A 1 0.968614 0.924665 0.059233 11.00000 0.02858 0.04021 = 0.02018 -0.00893 0.00198 0.00324 C46A 1 0.560669 0.909357 0.459581 11.00000 0.03785 0.04835 = 0.02652 -0.00820 0.01206 0.00107 AFIX 43 H46A 2 0.490230 0.902671 0.469509 11.00000 -1.20000 AFIX 0 C32A 1 0.504327 1.532682 0.067241 11.00000 0.07295 0.05054 = 0.04091 -0.01206 -0.01166 -0.00043 AFIX 43 H32A 2 0.430795 1.549004 0.064022 11.00000 -1.20000 AFIX 0 C47 1 0.103401 0.770701 0.462485 11.00000 0.01789 0.04664 = 0.02802 -0.00565 0.00501 -0.00403 AFIX 43 H47 2 0.101487 0.721053 0.452719 11.00000 -1.20000 AFIX 0 C18 1 0.396500 0.763604 0.429262 11.00000 0.01766 0.05073 = 0.02870 0.00297 0.00261 -0.00559 AFIX 43 H18 2 0.370073 0.768732 0.462944 11.00000 -1.20000 AFIX 0 C13 1 0.699460 0.761940 0.237413 11.00000 0.01227 0.03869 = 0.03683 -0.00611 0.00294 0.00197 AFIX 43 H13 2 0.770265 0.747913 0.246680 11.00000 -1.20000 AFIX 0 C28 1 0.539403 0.858728 0.097758 11.00000 0.01817 0.04082 = 0.03761 -0.00665 -0.00627 -0.00370 C44A 1 0.746730 0.870233 0.472502 11.00000 0.04288 0.04618 = 0.02271 -0.01235 0.00370 0.00834 AFIX 43 H44A 2 0.802582 0.837536 0.491634 11.00000 -1.20000 AFIX 0 C2 1 0.051805 0.797550 0.344092 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 AFIX 43 H2 2 0.001420 0.810522 0.370644 11.00000 -1.20000 AFIX 0 C33A 1 0.540129 1.466525 0.108121 11.00000 0.05992 0.04693 = 0.03366 -0.00951 -0.00033 -0.00587 AFIX 43 H33A 2 0.492127 1.440077 0.131488 11.00000 -1.20000 AFIX 0 C29 1 0.581680 0.807301 0.063142 11.00000 0.02847 0.05155 = 0.03951 -0.00618 0.00120 -0.00410 AFIX 43 H29 2 0.574821 0.752009 0.070829 11.00000 -1.20000 AFIX 0 C22 1 0.036094 0.638095 0.226494 11.00000 0.02388 0.04846 = 0.04354 -0.00598 0.00031 -0.01441 AFIX 43 H22 2 0.073290 0.609725 0.255480 11.00000 -1.20000 AFIX 0 C36A 1 0.613327 1.442459 0.393777 11.00000 0.01710 0.04620 = 0.03872 -0.01848 0.00075 -0.01157 AFIX 43 H36A 2 0.552414 1.446369 0.375989 11.00000 -1.20000 AFIX 0 C10 1 0.484843 0.826954 0.150310 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 C22A 1 0.820578 0.976600 0.114850 11.00000 0.01829 0.04640 = 0.02945 -0.01113 -0.00238 -0.00308 AFIX 43 H22A 2 0.749476 0.978279 0.127574 11.00000 -1.20000 AFIX 0 C30 1 0.635394 0.839967 0.015972 11.00000 0.02831 0.05392 = 0.03867 -0.00569 0.00205 0.00086 AFIX 43 H30 2 0.664783 0.804807 -0.006779 11.00000 -1.20000 AFIX 0 C19A 1 0.703594 1.120374 0.367973 11.00000 0.01826 0.03874 = 0.02051 -0.00540 -0.00219 -0.00302 C37 1 0.832349 0.699933 0.413362 11.00000 0.01705 0.04341 = 0.02219 -0.00450 -0.00062 -0.00682 AFIX 43 H37 2 0.851758 0.724723 0.438595 11.00000 -1.20000 AFIX 0 C27A 1 1.013806 0.863395 0.023345 11.00000 0.04490 0.04508 = 0.02402 -0.00792 -0.00316 0.00191 AFIX 137 H27D 2 1.035823 0.809567 0.044072 11.00000 -1.50000 H27E 2 1.074420 0.880973 0.002387 11.00000 -1.50000 H27F 2 0.959461 0.861292 0.001112 11.00000 -1.50000 AFIX 0 C38A 1 0.699770 1.487221 0.459669 11.00000 0.02779 0.04102 = 0.02677 -0.01298 0.00137 -0.00153 C17 1 0.498109 0.733829 0.414732 11.00000 0.02138 0.05421 = 0.02489 0.00124 -0.00148 -0.00408 AFIX 43 H17 2 0.553424 0.712987 0.437082 11.00000 -1.20000 AFIX 0 C26A 1 0.987721 1.020045 0.112203 11.00000 0.01752 0.04051 = 0.02497 -0.00867 -0.00708 0.00610 AFIX 43 H26A 2 1.029727 1.053244 0.121765 11.00000 -1.20000 AFIX 0 C44 1 0.108530 0.913971 0.493976 11.00000 0.02805 0.05025 = 0.03528 -0.01287 0.00010 -0.00371 AFIX 43 H44 2 0.110736 0.963157 0.504272 11.00000 -1.20000 AFIX 0 C3A 1 0.812923 0.952803 0.241457 11.00000 0.01727 0.03067 = 0.02683 -0.01336 -0.00013 -0.00266 AFIX 43 H3A 2 0.839725 0.910340 0.223480 11.00000 -1.20000 AFIX 0 C33 1 0.547258 0.941358 0.085922 11.00000 0.02378 0.04999 = 0.04601 -0.01052 -0.00359 -0.00071 AFIX 43 H33 2 0.517910 0.976236 0.108848 11.00000 -1.20000 AFIX 0 C48A 1 0.617708 0.800146 0.537299 11.00000 0.07076 0.06125 = 0.04118 -0.00246 0.01104 0.00465 AFIX 137 H48D 2 0.542777 0.811270 0.547938 11.00000 -1.50000 H48E 2 0.659409 0.804124 0.564820 11.00000 -1.50000 H48F 2 0.636147 0.745541 0.529820 11.00000 -1.50000 AFIX 0 C32 1 0.601305 0.971802 0.037834 11.00000 0.02000 0.05235 = 0.04808 -0.00305 -0.00553 0.00008 AFIX 43 H32 2 0.606838 1.027360 0.029949 11.00000 -1.20000 AFIX 0 C23 1 -0.038065 0.604103 0.208259 11.00000 0.03279 0.05356 = 0.05194 -0.00657 0.00276 -0.02232 AFIX 43 H23 2 -0.050097 0.552097 0.225273 11.00000 -1.20000 AFIX 0 C12 1 0.666732 0.796871 0.189898 11.00000 0.01452 0.03820 = 0.03170 -0.00341 0.00919 -0.00363 AFIX 43 H12 2 0.710474 0.813011 0.160507 11.00000 -1.20000 AFIX 0 C10A 1 0.691066 1.372014 0.155386 11.00000 0.02792 0.03692 = 0.03081 -0.00908 0.00870 -0.00509 C29A 1 0.720941 1.482289 0.077142 11.00000 0.06070 0.04547 = 0.04438 -0.01340 -0.00811 -0.01247 AFIX 43 H29A 2 0.794640 1.465658 0.079572 11.00000 -1.20000 AFIX 0 C17A 1 0.701869 1.213685 0.416735 11.00000 0.02128 0.04767 = 0.02219 -0.01317 0.00370 -0.00094 AFIX 43 H17A 2 0.700858 1.239370 0.444885 11.00000 -1.20000 AFIX 0 C5 1 0.140544 0.750177 0.218918 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 C30A 1 0.678590 1.549057 0.037565 11.00000 0.07731 0.04857 = 0.04663 -0.00980 -0.01379 -0.01176 AFIX 43 H30A 2 0.725788 1.576763 0.014446 11.00000 -1.20000 AFIX 0 C15A 1 0.711468 1.335831 0.342422 11.00000 0.01326 0.04389 = 0.02575 -0.01945 0.00800 -0.00742 C7A 1 0.817759 1.202815 0.094689 11.00000 0.02619 0.04867 = 0.01884 -0.01525 0.00650 0.00182 AFIX 43 H7A 2 0.849487 1.177332 0.067393 11.00000 -1.20000 AFIX 0 C8A 1 0.768587 1.279595 0.090435 11.00000 0.02741 0.04462 = 0.02006 -0.00685 0.00817 -0.00043 AFIX 43 H8A 2 0.755579 1.317418 0.059451 11.00000 -1.20000 AFIX 0 C43 1 0.165269 0.897910 0.448061 11.00000 0.02348 0.05053 = 0.03088 -0.00461 0.00550 -0.00184 AFIX 43 H43 2 0.205083 0.935924 0.428637 11.00000 -1.20000 AFIX 0 C45 1 0.048984 0.859451 0.524852 11.00000 0.02416 0.04793 = 0.02982 -0.01086 -0.00066 -0.00320 C48 1 -0.007105 0.873903 0.575740 11.00000 0.04894 0.06574 = 0.04198 -0.02518 0.01924 -0.01145 AFIX 137 H48A 2 -0.078202 0.861748 0.577938 11.00000 -1.50000 H48B 2 -0.011301 0.930547 0.578145 11.00000 -1.50000 H48C 2 0.032162 0.838699 0.603825 11.00000 -1.50000 AFIX 0 C20 1 0.223679 0.806003 0.382655 11.00000 0.01060 0.04054 = 0.02643 -0.00526 0.00341 -0.00004 P1A 7 0.153011 1.251286 0.109288 11.00000 0.04057 0.11253 = 0.04370 -0.02986 -0.00207 -0.00874 F1A 4 0.177971 1.289091 0.157182 11.00000 0.04478 0.14560 = 0.05837 -0.05564 0.00013 -0.01863 F4A 4 0.129716 1.211854 0.062144 11.00000 0.06739 0.12498 = 0.06986 -0.05237 -0.02336 0.00736 F3A 4 0.271364 1.197023 0.111859 11.00000 0.05967 0.12089 = 0.07278 -0.04707 -0.01994 0.00991 F2A 4 0.201998 1.322599 0.069462 11.00000 0.08593 0.13074 = 0.06482 0.00600 0.01968 -0.04342 F6A 4 0.036428 1.306016 0.107595 11.00000 0.04048 0.14993 = 0.06500 -0.04375 -0.00568 0.01168 F5A 4 0.105727 1.180583 0.150043 11.00000 0.08829 0.12233 = 0.06506 0.00077 -0.02051 -0.04111 N8 6 0.409835 0.602510 0.240133 11.00000 0.02646 0.03749 = 0.04428 -0.00587 0.00693 -0.00240 N7 6 0.346164 0.592306 0.319170 11.00000 0.02078 0.02640 = 0.03876 0.00264 0.01006 -0.00326 N6A 6 0.523877 1.205019 0.203789 11.00000 0.02135 0.04823 = 0.03392 -0.01295 0.00161 0.00005 N5 6 0.261617 0.965386 0.232512 11.00000 0.02694 0.03239 = 0.04823 -0.02288 0.00101 0.00573 N5A 6 0.485505 1.256740 0.271324 11.00000 0.01252 0.04796 = 0.02887 -0.01844 -0.00157 0.00327 N8A 6 0.974494 1.141580 0.290473 11.00000 0.01694 0.05384 = 0.02470 -0.01357 0.00009 -0.00776 N7A 6 0.959966 1.266511 0.247589 11.00000 0.02059 0.04678 = 0.03688 -0.01303 0.00452 -0.00476 N6 6 0.407258 0.957943 0.268249 11.00000 0.02606 0.03487 = 0.04719 -0.01677 -0.00505 -0.00184 C52A 1 0.483841 1.282908 0.321391 11.00000 0.02342 0.05805 = 0.04613 -0.02146 -0.00368 0.00331 AFIX 137 H52D 2 0.517282 1.237505 0.346575 11.00000 -1.50000 H52E 2 0.410914 1.300452 0.333395 11.00000 -1.50000 H52F 2 0.522240 1.327857 0.316901 11.00000 -1.50000 AFIX 0 C53A 1 0.571856 1.157561 0.163801 11.00000 0.01964 0.06628 = 0.04304 -0.01947 -0.00094 -0.00566 AFIX 137 H53D 2 0.516975 1.137059 0.150596 11.00000 -1.50000 H53E 2 0.624723 1.112025 0.178793 11.00000 -1.50000 H53F 2 0.605293 1.192515 0.135824 11.00000 -1.50000 AFIX 0 C54 1 0.377857 0.647026 0.278970 11.00000 0.02373 0.03018 = 0.04663 -0.00244 -0.00301 -0.00070 C58A 1 0.966387 1.056158 0.313652 11.00000 0.02535 0.06229 = 0.03191 -0.00977 -0.00124 -0.00621 AFIX 137 H58D 2 0.905817 1.055105 0.338546 11.00000 -1.50000 H58E 2 1.030677 1.029529 0.330841 11.00000 -1.50000 H58F 2 0.957335 1.027642 0.286817 11.00000 -1.50000 AFIX 0 C51A 1 0.417226 1.237497 0.204067 11.00000 0.01625 0.05250 = 0.03283 -0.01331 -0.00097 -0.00071 AFIX 43 H51A 2 0.370926 1.237612 0.178850 11.00000 -1.20000 AFIX 0 C49A 1 0.573497 1.217939 0.245218 11.00000 0.01648 0.03630 = 0.02364 -0.01288 0.00454 -0.00237 C49 1 0.342263 0.911184 0.257000 11.00000 0.02764 0.02864 = 0.04534 -0.01477 -0.00132 0.00532 C54A 1 0.901624 1.205137 0.264045 11.00000 0.01648 0.03630 = 0.02364 -0.01288 0.00454 -0.00237 C56 1 0.395106 0.522018 0.259036 11.00000 0.03399 0.03391 = 0.05487 -0.01382 0.01342 -0.00465 AFIX 43 H56 2 0.408840 0.479687 0.240226 11.00000 -1.20000 AFIX 0 C55 1 0.358837 0.515579 0.307515 11.00000 0.02942 0.02698 = 0.05050 -0.00572 0.01215 -0.00134 AFIX 43 H55 2 0.344317 0.467861 0.329946 11.00000 -1.20000 AFIX 0 C57A 1 0.928961 1.347794 0.214481 11.00000 0.02844 0.03212 = 0.05509 -0.00621 0.01440 -0.00187 AFIX 137 H57D 2 0.885798 1.343094 0.187720 11.00000 -1.50000 H57E 2 0.992227 1.368361 0.198735 11.00000 -1.50000 H57F 2 0.888540 1.385196 0.235288 11.00000 -1.50000 AFIX 0 C57 1 0.307919 0.608222 0.370659 11.00000 0.02943 0.02930 = 0.02915 0.01369 -0.00141 -0.00508 AFIX 137 H57A 2 0.366849 0.615054 0.388430 11.00000 -1.50000 H57B 2 0.277083 0.562541 0.390214 11.00000 -1.50000 H57C 2 0.254540 0.657594 0.367375 11.00000 -1.50000 AFIX 0 C50A 1 0.391330 1.268930 0.246793 11.00000 0.01471 0.05751 = 0.03736 -0.01639 0.00118 0.00245 AFIX 43 H50A 2 0.323656 1.294011 0.257918 11.00000 -1.20000 AFIX 0 C55A 1 1.061645 1.246339 0.265621 11.00000 0.01904 0.06090 = 0.03758 -0.01179 0.00610 -0.01766 AFIX 43 H55A 2 1.112895 1.280139 0.261036 11.00000 -1.20000 AFIX 0 C50 1 0.277396 1.045354 0.229100 11.00000 0.03567 0.03725 = 0.06254 -0.02351 -0.00282 0.00431 AFIX 43 H50 2 0.232751 1.093631 0.214439 11.00000 -1.20000 AFIX 0 C51 1 0.370885 1.039386 0.251377 11.00000 0.03162 0.03293 = 0.05896 -0.02077 -0.00127 -0.00277 AFIX 43 H51 2 0.403595 1.082788 0.254453 11.00000 -1.20000 AFIX 0 C58 1 0.449603 0.628238 0.186156 11.00000 0.02821 0.05925 = 0.03755 -0.00873 -0.00603 0.00566 AFIX 137 H58A 2 0.390525 0.656585 0.165515 11.00000 -1.50000 H58B 2 0.484671 0.580510 0.172539 11.00000 -1.50000 H58C 2 0.499715 0.664504 0.184988 11.00000 -1.50000 AFIX 0 C52 1 0.163505 0.952928 0.213088 11.00000 0.02575 0.05932 = 0.07438 -0.03323 -0.02372 0.01232 AFIX 137 H52A 2 0.180508 0.933804 0.180789 11.00000 -1.50000 H52B 2 0.113584 1.004171 0.207521 11.00000 -1.50000 H52C 2 0.132060 0.912637 0.238213 11.00000 -1.50000 AFIX 0 C53 1 0.509337 0.930134 0.293918 11.00000 0.04529 0.06118 = 0.07417 -0.01979 -0.01346 -0.00991 AFIX 137 H53A 2 0.501781 0.885864 0.322937 11.00000 -1.50000 H53B 2 0.527825 0.975238 0.306079 11.00000 -1.50000 H53C 2 0.564919 0.911182 0.269462 11.00000 -1.50000 AFIX 0 C56A 1 1.071059 1.168354 0.290961 11.00000 0.01761 0.06204 = 0.02981 -0.01239 -0.00001 -0.00805 AFIX 43 H56A 2 1.132177 1.136878 0.306465 11.00000 -1.20000 AFIX 0 C31A 1 0.571033 1.573715 0.032450 11.00000 0.08890 0.05057 = 0.04449 -0.00839 -0.02494 -0.00582 C34A 1 0.524898 1.645510 -0.010089 11.00000 0.14220 0.05583 = 0.04531 -0.00461 -0.04432 -0.00549 AFIX 137 H34D 2 0.462915 1.633047 -0.022616 11.00000 -1.50000 H34E 2 0.578087 1.653630 -0.038370 11.00000 -1.50000 H34F 2 0.504773 1.694856 0.004054 11.00000 -1.50000 AFIX 0 C34 1 0.704291 0.954755 -0.048033 11.00000 0.02538 0.08098 = 0.03851 0.01273 0.00885 -0.00685 AFIX 137 H34A 2 0.780148 0.936504 -0.045223 11.00000 -1.50000 H34B 2 0.688459 1.013991 -0.055228 11.00000 -1.50000 H34C 2 0.681559 0.934403 -0.075828 11.00000 -1.50000 AFIX 0 CL1S 3 0.162086 0.605347 0.059551 10.25000 0.07615 0.08351 = 0.10141 -0.04659 0.01045 -0.00194 CL2S 3 0.240550 0.490259 0.159403 10.25000 0.07615 0.08351 = 0.10141 -0.04659 0.01045 -0.00194 C1S 1 0.156246 0.516483 0.106979 10.25000 0.07615 0.08351 = 0.10141 -0.04659 0.01045 -0.00194 AFIX 23 H1SA 2 0.169747 0.470212 0.089152 10.25000 -1.20000 H1SB 2 0.082919 0.520601 0.121817 10.25000 -1.20000 AFIX 0 HKLF 4 REM David173_0m-p-1 in P-1 #2 REM R1 = 0.0559 for 5880 Fo > 4sig(Fo) and 0.0863 for all 8106 data REM 1226 parameters refined using 980 restraints END WGHT 0.0670 50.8526 REM Highest difference peak 1.744, deepest hole -0.968, 1-sigma level 0.137 Q1 1 0.0348 0.6114 0.0199 11.00000 0.05 1.74 Q2 1 0.1853 0.5810 0.0976 11.00000 0.05 1.26 Q3 1 0.0000 0.5000 0.0000 10.50000 0.05 1.05 Q4 1 0.2023 0.5191 0.1227 11.00000 0.05 1.00 Q5 1 0.2058 0.4464 0.1819 11.00000 0.05 1.00 Q6 1 0.1395 0.5283 0.0938 11.00000 0.05 0.96 Q7 1 0.1719 0.5958 0.0422 11.00000 0.05 0.72 REM The information below was added by Olex2. REM REM R1 = 0.0559 for 5880 Fo > 4sig(Fo) and 0.0863 for all 28233 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.74, deepest hole -0.97 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0863 REM R1_gt = 0.0559 REM wR_ref = 0.1526 REM GOOF = 1.082 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 28233 REM Reflections_gt = 5880 REM Parameters = n/a REM Hole = -0.97 REM Peak = 1.74 REM Flack = n/a ; _cod_data_source_file c8sc02920b2.cif _cod_data_source_block david173_0m-p-1 _cod_database_code 1550026 _shelxl_version_number 2013-4 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances Cl1S-C1S = Cl2S-C1S 1.78 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(Cl2S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(Cl1S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(Cl1S) = Uanis(Cl2S) = Uanis(C1S) Uanis(N4A) = Uanis(N1A) = Uanis(C49A) = Uanis(N3A) = Uanis(Ir1A) = Uanis(N2A) = Uanis(C54A) Uanis(N1) = Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1) = Uanis(C20) = Uanis(C19) = Uanis(N4) = Uanis(N3) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C11) = Uanis(C10) = Uanis(C9) = Uanis(N2) = Uanis(C6) = Uanis(C5) 4. Others Fixed Sof: Cl1S(0.25) Cl2S(0.25) C1S(0.25) H1SA(0.25) H1SB(0.25) 5.a Secondary CH2 refined with riding coordinates: C1S(H1SA,H1SB) 5.b Aromatic/amide H refined with riding coordinates: C36(H36), C25(H25), C2A(H2A), C26(H26), C12A(H12A), C39A(H39A), C43A(H43A), C13A(H13A), C47A(H47A), C39(H39), C23A(H23A), C3(H3), C40(H40), C7(H7), C37A(H37A), C40A(H40A), C25A(H25A), C46(H46), C18A(H18A), C8(H8), C46A(H46A), C32A(H32A), C47(H47), C18(H18), C13(H13), C44A(H44A), C2(H2), C33A(H33A), C29(H29), C22(H22), C36A(H36A), C22A(H22A), C30(H30), C37(H37), C17(H17), C26A(H26A), C44(H44), C3A(H3A), C33(H33), C32(H32), C23(H23), C12(H12), C29A(H29A), C17A(H17A), C30A(H30A), C7A(H7A), C8A(H8A), C43(H43), C51A(H51A), C56(H56), C55(H55), C50A(H50A), C55A(H55A), C50(H50), C51(H51), C56A(H56A) 5.c Idealised Me refined as rotating group: C27(H27A,H27B,H27C), C41A(H41D,H41E,H41F), C41(H41A,H41B,H41C), C27A(H27D, H27E,H27F), C48A(H48D,H48E,H48F), C48(H48A,H48B,H48C), C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F), C58A(H58D,H58E,H58F), C57A(H57D,H57E,H57F), C57(H57A, H57B,H57C), C58(H58A,H58B,H58C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C34A(H34D,H34E,H34F), C34(H34A,H34B,H34C) ; _olex2_submission_special_instructions 'No special instructions were received' 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 Ir1 Ir 0.36218(5) 0.77958(5) 0.26887(3) 0.0282(3) Uani 1 1 d . U . Ir1A Ir 0.73823(5) 1.20694(5) 0.25556(2) 0.0252(3) Uani 1 1 d . U . P1 P 0.1406(4) 0.3743(4) 0.3672(2) 0.0567(16) Uani 1 1 d . U . N1A N 0.7617(9) 1.0820(8) 0.2609(5) 0.0252(3) Uani 1 1 d . U . F2 F 0.2506(7) 0.3769(6) 0.3919(3) 0.053(3) Uani 1 1 d . U . N3A N 0.7044(9) 1.3316(8) 0.2509(5) 0.0252(3) Uani 1 1 d . U . N2A N 0.7678(9) 1.2231(8) 0.1778(4) 0.0252(3) Uani 1 1 d . U . F1 F 0.1203(7) 0.4729(6) 0.3523(3) 0.056(3) Uani 1 1 d . U . N1 N 0.2066(9) 0.7828(8) 0.2955(4) 0.0270(8) Uani 1 1 d . U . F3 F 0.0761(8) 0.3800(7) 0.4221(4) 0.070(3) Uani 1 1 d . U . C36 C 0.7396(11) 0.7338(10) 0.3882(5) 0.029(3) Uani 1 1 d . U . H36 H 0.6987 0.7829 0.3952 0.035 Uiso 1 1 calc R . . N2 N 0.3180(9) 0.7931(8) 0.1947(4) 0.0270(8) Uani 1 1 d . U . N4 N 0.4061(9) 0.7676(8) 0.3425(4) 0.0270(8) Uani 1 1 d . U . F4 F 0.1641(8) 0.2767(7) 0.3812(5) 0.087(4) Uani 1 1 d . U . F5 F 0.0330(7) 0.3734(8) 0.3412(4) 0.090(4) Uani 1 1 d . U . N3 N 0.5170(9) 0.7750(8) 0.2422(4) 0.0270(8) Uani 1 1 d . U . N4A N 0.7175(9) 1.1912(8) 0.3343(4) 0.0252(3) Uani 1 1 d . U . C1A C 0.7403(11) 1.0270(10) 0.3045(6) 0.024(3) Uani 1 1 d . U . C5A C 0.8382(11) 1.0785(11) 0.1708(6) 0.029(3) Uani 1 1 d . U . C16A C 0.7163(11) 1.2525(11) 0.3634(5) 0.023(3) Uani 1 1 d . U . C35 C 0.7063(11) 0.6947(11) 0.3520(6) 0.029(3) Uani 1 1 d . U . C25 C -0.0786(12) 0.7211(11) 0.1426(6) 0.039(4) Uani 1 1 d . U . H25 H -0.1175 0.7493 0.1141 0.047 Uiso 1 1 calc R . . C2A C 0.7699(11) 0.9461(10) 0.2911(6) 0.025(3) Uani 1 1 d . U . H2A H 0.7608 0.8968 0.3133 0.030 Uiso 1 1 calc R . . F6 F 0.2057(7) 0.3701(7) 0.3113(4) 0.067(3) Uani 1 1 d . U . C20A C 0.7080(11) 1.0432(10) 0.3534(5) 0.024(3) Uani 1 1 d . U . C42 C 0.1630(12) 0.8257(11) 0.4309(6) 0.032(3) Uani 1 1 d . U . C24 C -0.0957(13) 0.6437(12) 0.1657(7) 0.045(4) Uani 1 1 d . U . C6A C 0.8140(11) 1.1643(11) 0.1499(6) 0.030(3) Uani 1 1 d . U . C26 C -0.0061(12) 0.7593(11) 0.1597(6) 0.034(4) Uani 1 1 d . U . H26 H 0.0017 0.8129 0.1439 0.041 Uiso 1 1 calc R . . C14A C 0.7013(11) 1.3720(10) 0.2915(6) 0.025(3) Uani 1 1 d . U . C12A C 0.6629(11) 1.4678(11) 0.2184(6) 0.033(4) Uani 1 1 d . U . H12A H 0.6447 1.5175 0.1952 0.040 Uiso 1 1 calc R . . C4 C 0.1291(11) 0.7635(10) 0.2693(5) 0.0270(8) Uani 1 1 d . U . C39A C 0.7888(12) 1.4325(10) 0.4471(6) 0.031(3) Uani 1 1 d . U . H39A H 0.8492 1.4267 0.4656 0.037 Uiso 1 1 calc R . . C43A C 0.7686(13) 0.9263(10) 0.4280(6) 0.032(4) Uani 1 1 d . U . H43A H 0.8395 0.9314 0.4179 0.038 Uiso 1 1 calc R . . C19 C 0.3352(11) 0.7863(10) 0.3833(6) 0.0270(8) Uani 1 1 d . U . C21 C 0.0553(12) 0.7154(11) 0.2013(6) 0.032(3) Uani 1 1 d . U . C4A C 0.8081(11) 1.0407(10) 0.2224(6) 0.026(3) Uani 1 1 d . U . C13A C 0.6763(11) 1.4587(10) 0.2700(6) 0.030(3) Uani 1 1 d . U . H13A H 0.6705 1.5013 0.2883 0.036 Uiso 1 1 calc R . . C14 C 0.6062(11) 0.7497(10) 0.2718(5) 0.0270(8) Uani 1 1 d . U . C35A C 0.7078(12) 1.3888(10) 0.3825(6) 0.028(3) Uani 1 1 d . U . C15 C 0.5985(11) 0.7283(10) 0.3265(5) 0.0270(8) Uani 1 1 d . U . C47A C 0.5814(12) 0.9659(10) 0.4160(6) 0.034(4) Uani 1 1 d . U . H47A H 0.5246 0.9990 0.3977 0.041 Uiso 1 1 calc R . . C11A C 0.6817(11) 1.3870(10) 0.2063(6) 0.029(3) Uani 1 1 d . U . C39 C 0.8680(11) 0.5934(10) 0.3635(5) 0.024(3) Uani 1 1 d . U . H39 H 0.9123 0.5471 0.3542 0.029 Uiso 1 1 calc R . . C45A C 0.6412(14) 0.8629(11) 0.4886(6) 0.042(4) Uani 1 1 d . U . C23A C 0.8616(12) 0.9286(10) 0.0781(6) 0.032(4) Uani 1 1 d . U . H23A H 0.8180 0.8991 0.0661 0.039 Uiso 1 1 calc R . . C27 C -0.1793(15) 0.6052(13) 0.1449(7) 0.077(6) Uani 1 1 d . U . H27A H -0.2480 0.6189 0.1628 0.115 Uiso 1 1 calc GR . . H27B H -0.1576 0.5463 0.1509 0.115 Uiso 1 1 calc GR . . H27C H -0.1844 0.6265 0.1082 0.115 Uiso 1 1 calc GR . . C42A C 0.6880(12) 0.9748(10) 0.3981(6) 0.029(3) Uani 1 1 d . U . C3 C 0.0303(11) 0.7739(9) 0.3014(5) 0.0270(8) Uani 1 1 d . U . H3 H -0.0361 0.7658 0.2937 0.032 Uiso 1 1 calc R . . C6 C 0.2248(11) 0.7702(10) 0.1831(5) 0.0270(8) Uani 1 1 d . U . C41A C 0.6956(12) 1.5401(10) 0.4985(6) 0.037(4) Uani 1 1 d . U . H41D H 0.7485 1.5149 0.5234 0.055 Uiso 1 1 calc GR . . H41E H 0.6256 1.5462 0.5163 0.055 Uiso 1 1 calc GR . . H41F H 0.7099 1.5933 0.4812 0.055 Uiso 1 1 calc GR . . C38 C 0.8977(11) 0.6284(10) 0.4012(6) 0.025(3) Uani 1 1 d . U . C31 C 0.6462(12) 0.9226(12) 0.0021(7) 0.044(4) Uani 1 1 d . U . C9 C 0.3799(11) 0.8146(10) 0.1505(6) 0.0270(8) Uani 1 1 d . U . C21A C 0.8827(12) 1.0219(10) 0.1330(6) 0.028(3) Uani 1 1 d . U . C40 C 0.7732(11) 0.6257(10) 0.3389(6) 0.027(3) Uani 1 1 d . U . H40 H 0.7545 0.6009 0.3135 0.032 Uiso 1 1 calc R . . C16 C 0.5080(11) 0.7391(10) 0.3603(6) 0.0270(8) Uani 1 1 d . U . C1 C 0.1640(11) 0.8000(10) 0.3430(5) 0.0270(8) Uani 1 1 d . U . C7 C 0.2329(11) 0.7815(10) 0.1263(5) 0.028(3) Uani 1 1 d . U . H7 H 0.1833 0.7699 0.1065 0.033 Uiso 1 1 calc R . . C28A C 0.6503(14) 1.4430(11) 0.1117(6) 0.038(3) Uani 1 1 d . U . C11 C 0.5516(11) 0.8052(10) 0.1922(5) 0.0270(8) Uani 1 1 d . U . C37A C 0.6105(12) 1.4902(10) 0.4318(6) 0.034(4) Uani 1 1 d . U . H37A H 0.5469 1.5252 0.4388 0.041 Uiso 1 1 calc R . . C9A C 0.7379(11) 1.2953(11) 0.1427(6) 0.027(3) Uani 1 1 d . U . C40A C 0.7964(11) 1.3852(10) 0.4093(5) 0.025(3) Uani 1 1 d . U . H40A H 0.8607 1.3512 0.4021 0.030 Uiso 1 1 calc R . . C25A C 1.0302(12) 0.9692(10) 0.0774(5) 0.028(3) Uani 1 1 d . U . H25A H 1.1023 0.9652 0.0662 0.033 Uiso 1 1 calc R . . C46 C 0.0461(11) 0.7883(11) 0.5086(6) 0.033(4) Uani 1 1 d . U . H46 H 0.0058 0.7508 0.5283 0.039 Uiso 1 1 calc R . . C18A C 0.6901(11) 1.1359(11) 0.4207(6) 0.033(4) Uani 1 1 d . U . H18A H 0.6760 1.0990 0.4512 0.040 Uiso 1 1 calc R . . C41 C 0.9969(11) 0.5893(11) 0.4298(6) 0.041(5) Uani 1 1 d . U . H41A H 1.0073 0.5305 0.4333 0.062 Uiso 1 1 calc GR . . H41B H 0.9889 0.6032 0.4638 0.062 Uiso 1 1 calc GR . . H41C H 1.0578 0.6093 0.4107 0.062 Uiso 1 1 calc GR . . C8 C 0.3216(11) 0.8109(10) 0.1070(6) 0.029(3) Uani 1 1 d . U . H8 H 0.3422 0.8263 0.0719 0.035 Uiso 1 1 calc R . . C24A C 0.9686(12) 0.9247(10) 0.0592(6) 0.031(3) Uani 1 1 d . U . C46A C 0.5607(13) 0.9094(11) 0.4596(6) 0.040(4) Uani 1 1 d . U . H46A H 0.4902 0.9027 0.4695 0.048 Uiso 1 1 calc R . . C32A C 0.5043(16) 1.5327(12) 0.0672(7) 0.055(4) Uani 1 1 d . U . H32A H 0.4308 1.5490 0.0640 0.066 Uiso 1 1 calc R . . C47 C 0.1034(11) 0.7707(11) 0.4625(5) 0.032(4) Uani 1 1 d . U . H47 H 0.1015 0.7211 0.4527 0.038 Uiso 1 1 calc R . . C18 C 0.3965(11) 0.7636(10) 0.4293(6) 0.034(3) Uani 1 1 d . U . H18 H 0.3701 0.7687 0.4629 0.041 Uiso 1 1 calc R . . C13 C 0.6995(12) 0.7619(10) 0.2374(6) 0.031(3) Uani 1 1 d . U . H13 H 0.7703 0.7479 0.2467 0.037 Uiso 1 1 calc R . . C28 C 0.5394(12) 0.8587(11) 0.0978(6) 0.032(3) Uani 1 1 d . U . C44A C 0.7467(13) 0.8702(11) 0.4725(6) 0.039(4) Uani 1 1 d . U . H44A H 0.8026 0.8375 0.4916 0.047 Uiso 1 1 calc R . . C2 C 0.0518(11) 0.7975(9) 0.3441(6) 0.0270(8) Uani 1 1 d . U . H2 H 0.0014 0.8105 0.3706 0.032 Uiso 1 1 calc R . . C33A C 0.5401(14) 1.4665(11) 0.1081(6) 0.047(4) Uani 1 1 d . U . H33A H 0.4921 1.4401 0.1315 0.057 Uiso 1 1 calc R . . C29 C 0.5817(12) 0.8073(11) 0.0631(6) 0.041(4) Uani 1 1 d . U . H29 H 0.5748 0.7520 0.0708 0.049 Uiso 1 1 calc R . . C22 C 0.0361(12) 0.6381(11) 0.2265(6) 0.038(4) Uani 1 1 d . U . H22 H 0.0733 0.6097 0.2555 0.046 Uiso 1 1 calc R . . C36A C 0.6133(12) 1.4425(10) 0.3938(6) 0.032(3) Uani 1 1 d . U . H36A H 0.5524 1.4464 0.3760 0.038 Uiso 1 1 calc R . . C10 C 0.4848(11) 0.8270(10) 0.1503(5) 0.0270(8) Uani 1 1 d . U . C22A C 0.8206(12) 0.9766(10) 0.1149(6) 0.031(3) Uani 1 1 d . U . H22A H 0.7495 0.9783 0.1276 0.037 Uiso 1 1 calc R . . C30 C 0.6354(12) 0.8400(12) 0.0160(6) 0.042(4) Uani 1 1 d . U . H30 H 0.6648 0.8048 -0.0068 0.051 Uiso 1 1 calc R . . C19A C 0.7036(11) 1.1204(11) 0.3680(6) 0.026(3) Uani 1 1 d . U . C37 C 0.8323(11) 0.6999(10) 0.4134(5) 0.028(3) Uani 1 1 d . U . H37 H 0.8518 0.7247 0.4386 0.033 Uiso 1 1 calc R . . C27A C 1.0138(12) 0.8634(10) 0.0233(6) 0.039(5) Uani 1 1 d . U . H27D H 1.0358 0.8096 0.0441 0.059 Uiso 1 1 calc GR . . H27E H 1.0744 0.8810 0.0024 0.059 Uiso 1 1 calc GR . . H27F H 0.9595 0.8613 0.0011 0.059 Uiso 1 1 calc GR . . C38A C 0.6998(13) 1.4872(10) 0.4597(6) 0.032(3) Uani 1 1 d . U . C17 C 0.4981(12) 0.7338(10) 0.4147(6) 0.035(3) Uani 1 1 d . U . H17 H 0.5534 0.7130 0.4371 0.042 Uiso 1 1 calc R . . C26A C 0.9877(11) 1.0200(10) 0.1122(5) 0.028(3) Uani 1 1 d . U . H26A H 1.0297 1.0532 0.1218 0.034 Uiso 1 1 calc R . . C44 C 0.1085(12) 0.9140(11) 0.4940(6) 0.038(4) Uani 1 1 d . U . H44 H 0.1107 0.9632 0.5043 0.045 Uiso 1 1 calc R . . C3A C 0.8129(11) 0.9528(10) 0.2415(5) 0.024(3) Uani 1 1 d . U . H3A H 0.8397 0.9103 0.2235 0.029 Uiso 1 1 calc R . . C33 C 0.5473(12) 0.9414(11) 0.0859(6) 0.040(4) Uani 1 1 d . U . H33 H 0.5179 0.9762 0.1088 0.049 Uiso 1 1 calc R . . C48A C 0.6177(14) 0.8001(11) 0.5373(6) 0.062(6) Uani 1 1 d . U . H48D H 0.5428 0.8113 0.5479 0.093 Uiso 1 1 calc GR . . H48E H 0.6594 0.8041 0.5648 0.093 Uiso 1 1 calc GR . . H48F H 0.6361 0.7455 0.5298 0.093 Uiso 1 1 calc GR . . C32 C 0.6013(11) 0.9718(11) 0.0378(6) 0.042(4) Uani 1 1 d . U . H32 H 0.6068 1.0274 0.0299 0.050 Uiso 1 1 calc R . . C23 C -0.0381(13) 0.6041(12) 0.2083(6) 0.045(4) Uani 1 1 d . U . H23 H -0.0501 0.5521 0.2253 0.054 Uiso 1 1 calc R . . C12 C 0.6667(11) 0.7969(10) 0.1899(6) 0.030(3) Uani 1 1 d . U . H12 H 0.7105 0.8130 0.1605 0.035 Uiso 1 1 calc R . . C10A C 0.6911(12) 1.3720(11) 0.1554(6) 0.032(3) Uani 1 1 d . U . C29A C 0.7209(15) 1.4823(11) 0.0771(6) 0.049(4) Uani 1 1 d . U . H29A H 0.7946 1.4657 0.0796 0.058 Uiso 1 1 calc R . . C17A C 0.7019(11) 1.2137(11) 0.4167(6) 0.031(4) Uani 1 1 d . U . H17A H 0.7009 1.2394 0.4449 0.037 Uiso 1 1 calc R . . C5 C 0.1405(11) 0.7502(10) 0.2189(5) 0.0270(8) Uani 1 1 d . U . C30A C 0.6786(16) 1.5491(12) 0.0376(7) 0.057(4) Uani 1 1 d . U . H30A H 0.7258 1.5768 0.0144 0.068 Uiso 1 1 calc R . . C15A C 0.7115(11) 1.3358(11) 0.3424(6) 0.026(3) Uani 1 1 d . U . C7A C 0.8178(12) 1.2028(11) 0.0947(6) 0.032(3) Uani 1 1 d . U . H7A H 0.8495 1.1773 0.0674 0.038 Uiso 1 1 calc R . . C8A C 0.7686(11) 1.2796(11) 0.0904(6) 0.032(4) Uani 1 1 d . U . H8A H 0.7556 1.3174 0.0595 0.039 Uiso 1 1 calc R . . C43 C 0.1653(12) 0.8979(11) 0.4481(6) 0.037(4) Uani 1 1 d . U . H43 H 0.2051 0.9359 0.4286 0.044 Uiso 1 1 calc R . . C45 C 0.0490(12) 0.8595(11) 0.5249(6) 0.034(4) Uani 1 1 d . U . C48 C -0.0071(13) 0.8739(11) 0.5757(6) 0.051(5) Uani 1 1 d . U . H48A H -0.0782 0.8617 0.5779 0.077 Uiso 1 1 calc GR . . H48B H -0.0113 0.9305 0.5781 0.077 Uiso 1 1 calc GR . . H48C H 0.0322 0.8387 0.6038 0.077 Uiso 1 1 calc GR . . C20 C 0.2237(11) 0.8060(10) 0.3827(5) 0.0270(8) Uani 1 1 d . U . P1A P 0.1530(4) 1.2513(4) 0.1093(2) 0.0641(17) Uani 1 1 d . U . F1A F 0.1780(7) 1.2891(8) 0.1572(4) 0.078(3) Uani 1 1 d . U . F4A F 0.1297(8) 1.2119(8) 0.0621(4) 0.084(4) Uani 1 1 d . U . F3A F 0.2714(8) 1.1970(7) 0.1119(4) 0.083(4) Uani 1 1 d . U . F2A F 0.2020(9) 1.3226(8) 0.0695(4) 0.096(4) Uani 1 1 d . U . F6A F 0.0364(8) 1.3060(8) 0.1076(4) 0.086(4) Uani 1 1 d . U . F5A F 0.1057(9) 1.1806(8) 0.1500(4) 0.091(4) Uani 1 1 d . U . N8 N 0.4098(10) 0.6025(9) 0.2401(5) 0.037(3) Uani 1 1 d . U . N7 N 0.3462(9) 0.5923(9) 0.3192(5) 0.031(3) Uani 1 1 d . U . N6A N 0.5239(10) 1.2050(8) 0.2038(5) 0.035(3) Uani 1 1 d . U . N5 N 0.2616(10) 0.9654(9) 0.2325(5) 0.035(3) Uani 1 1 d . U . N5A N 0.4855(9) 1.2567(8) 0.2713(4) 0.029(3) Uani 1 1 d . U . N8A N 0.9745(9) 1.1416(9) 0.2905(4) 0.031(3) Uani 1 1 d . U . N7A N 0.9600(10) 1.2665(9) 0.2476(5) 0.035(3) Uani 1 1 d . U . N6 N 0.4073(10) 0.9579(9) 0.2682(5) 0.035(3) Uani 1 1 d . U . C52A C 0.4838(12) 1.2829(11) 0.3214(6) 0.042(5) Uani 1 1 d . U . H52D H 0.5173 1.2375 0.3466 0.063 Uiso 1 1 calc GR . . H52E H 0.4109 1.3005 0.3334 0.063 Uiso 1 1 calc GR . . H52F H 0.5222 1.3279 0.3169 0.063 Uiso 1 1 calc GR . . C53A C 0.5719(12) 1.1576(11) 0.1638(6) 0.042(5) Uani 1 1 d . U . H53D H 0.5170 1.1371 0.1506 0.063 Uiso 1 1 calc GR . . H53E H 0.6247 1.1120 0.1788 0.063 Uiso 1 1 calc GR . . H53F H 0.6053 1.1925 0.1358 0.063 Uiso 1 1 calc GR . . C54 C 0.3779(12) 0.6470(11) 0.2790(7) 0.035(4) Uani 1 1 d . U . C58A C 0.9664(12) 1.0562(11) 0.3137(6) 0.040(5) Uani 1 1 d . U . H58D H 0.9058 1.0551 0.3385 0.060 Uiso 1 1 calc GR . . H58E H 1.0307 1.0295 0.3308 0.060 Uiso 1 1 calc GR . . H58F H 0.9573 1.0276 0.2868 0.060 Uiso 1 1 calc GR . . C51A C 0.4172(12) 1.2375(10) 0.2041(6) 0.034(4) Uani 1 1 d . U . H51A H 0.3709 1.2376 0.1789 0.041 Uiso 1 1 calc R . . C49A C 0.5735(11) 1.2179(10) 0.2452(6) 0.0252(3) Uani 1 1 d . U . C49 C 0.3423(13) 0.9112(11) 0.2570(6) 0.034(4) Uani 1 1 d . U . C54A C 0.9016(12) 1.2051(11) 0.2640(6) 0.0252(3) Uani 1 1 d . U . C56 C 0.3951(12) 0.5220(11) 0.2590(7) 0.041(4) Uani 1 1 d . U . H56 H 0.4088 0.4797 0.2402 0.050 Uiso 1 1 calc R . . C55 C 0.3588(12) 0.5156(11) 0.3075(6) 0.037(4) Uani 1 1 d . U . H55 H 0.3443 0.4679 0.3299 0.045 Uiso 1 1 calc R . . C57A C 0.9290(12) 1.3478(10) 0.2145(6) 0.041(5) Uani 1 1 d . U . H57D H 0.8858 1.3431 0.1877 0.061 Uiso 1 1 calc GR . . H57E H 0.9922 1.3684 0.1987 0.061 Uiso 1 1 calc GR . . H57F H 0.8885 1.3852 0.2353 0.061 Uiso 1 1 calc GR . . C57 C 0.3079(12) 0.6082(10) 0.3707(5) 0.032(4) Uani 1 1 d . U . H57A H 0.3668 0.6151 0.3884 0.048 Uiso 1 1 calc GR . . H57B H 0.2771 0.5625 0.3902 0.048 Uiso 1 1 calc GR . . H57C H 0.2545 0.6576 0.3674 0.048 Uiso 1 1 calc GR . . C50A C 0.3913(12) 1.2689(10) 0.2468(6) 0.037(4) Uani 1 1 d . U . H50A H 0.3237 1.2940 0.2579 0.044 Uiso 1 1 calc R . . C55A C 1.0616(12) 1.2463(12) 0.2656(6) 0.038(4) Uani 1 1 d . U . H55A H 1.1129 1.2801 0.2610 0.046 Uiso 1 1 calc R . . C50 C 0.2774(13) 1.0454(12) 0.2291(6) 0.045(4) Uani 1 1 d . U . H50 H 0.2328 1.0936 0.2144 0.054 Uiso 1 1 calc R . . C51 C 0.3709(13) 1.0394(11) 0.2514(6) 0.040(4) Uani 1 1 d . U . H51 H 0.4036 1.0828 0.2545 0.048 Uiso 1 1 calc R . . C58 C 0.4496(12) 0.6282(11) 0.1862(6) 0.043(5) Uani 1 1 d . U . H58A H 0.3905 0.6566 0.1655 0.065 Uiso 1 1 calc GR . . H58B H 0.4847 0.5805 0.1725 0.065 Uiso 1 1 calc GR . . H58C H 0.4997 0.6645 0.1850 0.065 Uiso 1 1 calc GR . . C52 C 0.1635(12) 0.9529(11) 0.2131(7) 0.051(5) Uani 1 1 d . U . H52A H 0.1805 0.9338 0.1808 0.077 Uiso 1 1 calc GR . . H52B H 0.1136 1.0042 0.2075 0.077 Uiso 1 1 calc GR . . H52C H 0.1321 0.9126 0.2382 0.077 Uiso 1 1 calc GR . . C53 C 0.5093(13) 0.9301(11) 0.2939(7) 0.058(5) Uani 1 1 d . U . H53A H 0.5018 0.8859 0.3229 0.088 Uiso 1 1 calc GR . . H53B H 0.5278 0.9752 0.3061 0.088 Uiso 1 1 calc GR . . H53C H 0.5649 0.9112 0.2695 0.088 Uiso 1 1 calc GR . . C56A C 1.0711(13) 1.1684(12) 0.2910(6) 0.036(4) Uani 1 1 d . U . H56A H 1.1322 1.1369 0.3065 0.043 Uiso 1 1 calc R . . C31A C 0.5710(18) 1.5737(12) 0.0325(7) 0.061(4) Uani 1 1 d . U . C34A C 0.5249(17) 1.6455(12) -0.0101(7) 0.081(6) Uani 1 1 d . U . H34D H 0.4629 1.6330 -0.0226 0.121 Uiso 1 1 calc GR . . H34E H 0.5781 1.6536 -0.0384 0.121 Uiso 1 1 calc GR . . H34F H 0.5048 1.6949 0.0041 0.121 Uiso 1 1 calc GR . . C34 C 0.7043(12) 0.9548(12) -0.0480(6) 0.053(5) Uani 1 1 d . U . H34A H 0.7801 0.9365 -0.0452 0.080 Uiso 1 1 calc GR . . H34B H 0.6885 1.0140 -0.0552 0.080 Uiso 1 1 calc GR . . H34C H 0.6816 0.9344 -0.0758 0.080 Uiso 1 1 calc GR . . Cl1S Cl 0.1621(17) 0.6053(15) 0.0596(9) 0.086(5) Uani 0.25 1 d D U P Cl2S Cl 0.2405(17) 0.4903(14) 0.1594(9) 0.086(5) Uani 0.25 1 d D U P C1S C 0.156(5) 0.516(3) 0.1070(18) 0.086(5) Uani 0.25 1 d D U P H1SA H 0.1697 0.4702 0.0892 0.103 Uiso 0.25 1 calc R . P H1SB H 0.0829 0.5206 0.1218 0.103 Uiso 0.25 1 calc R . P 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 0.0123(5) 0.0427(6) 0.0269(5) -0.0076(4) 0.0020(3) 0.0007(4) Ir1A 0.0165(5) 0.0363(6) 0.0236(5) -0.0129(4) 0.0045(3) -0.0024(4) P1 0.028(3) 0.071(5) 0.080(4) -0.042(3) 0.012(3) -0.009(3) N1A 0.0165(5) 0.0363(6) 0.0236(5) -0.0129(4) 0.0045(3) -0.0024(4) F2 0.043(6) 0.056(7) 0.063(6) -0.011(5) 0.002(5) -0.018(5) N3A 0.0165(5) 0.0363(6) 0.0236(5) -0.0129(4) 0.0045(3) -0.0024(4) N2A 0.0165(5) 0.0363(6) 0.0236(5) -0.0129(4) 0.0045(3) -0.0024(4) F1 0.036(6) 0.063(8) 0.061(6) -0.016(6) 0.013(5) 0.007(5) N1 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) F3 0.064(7) 0.080(8) 0.071(7) -0.041(6) 0.036(6) -0.021(6) C36 0.018(7) 0.042(8) 0.027(7) -0.007(6) 0.003(6) -0.005(6) N2 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) N4 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) F4 0.058(7) 0.060(9) 0.153(10) -0.048(8) 0.017(7) -0.016(6) F5 0.029(6) 0.139(10) 0.121(9) -0.073(8) 0.007(6) -0.013(6) N3 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) N4A 0.0165(5) 0.0363(6) 0.0236(5) -0.0129(4) 0.0045(3) -0.0024(4) C1A 0.018(6) 0.030(6) 0.022(6) -0.006(6) 0.002(5) 0.001(5) C5A 0.016(6) 0.044(7) 0.028(6) -0.016(6) 0.000(5) -0.002(6) C16A 0.012(5) 0.041(6) 0.022(6) -0.018(6) 0.002(5) -0.010(6) C35 0.012(6) 0.045(7) 0.025(6) -0.001(6) 0.000(5) -0.003(5) C25 0.027(7) 0.048(9) 0.046(8) -0.011(7) 0.005(6) -0.018(7) C2A 0.017(7) 0.030(7) 0.026(7) -0.005(7) -0.001(6) 0.000(6) F6 0.031(6) 0.108(9) 0.074(7) -0.059(6) 0.017(5) -0.004(6) C20A 0.020(6) 0.031(7) 0.019(6) -0.002(6) 0.000(5) -0.006(6) C42 0.018(6) 0.045(7) 0.027(6) -0.004(6) 0.006(5) -0.002(6) C24 0.035(7) 0.057(9) 0.052(8) -0.011(7) 0.000(6) -0.029(7) C6A 0.020(6) 0.047(6) 0.025(6) -0.017(6) -0.001(5) 0.001(6) C26 0.023(7) 0.044(8) 0.040(7) -0.013(7) 0.008(6) -0.015(7) C14A 0.015(5) 0.037(6) 0.027(6) -0.018(6) 0.009(5) -0.006(6) C12A 0.027(7) 0.038(8) 0.036(7) -0.016(7) 0.002(6) -0.001(7) C4 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C39A 0.026(7) 0.043(8) 0.026(7) -0.014(6) -0.003(6) -0.002(6) C43A 0.034(7) 0.040(8) 0.020(7) -0.012(6) 0.007(6) 0.000(7) C19 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C21 0.022(6) 0.041(7) 0.035(6) -0.013(6) 0.006(5) -0.008(6) C4A 0.015(5) 0.035(6) 0.026(6) -0.011(6) 0.005(5) -0.002(6) C13A 0.024(7) 0.037(8) 0.032(7) -0.024(7) 0.010(6) -0.002(7) C14 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C35A 0.012(6) 0.045(7) 0.029(6) -0.015(6) 0.004(5) -0.008(6) C15 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C47A 0.035(7) 0.036(8) 0.028(7) -0.004(6) 0.003(6) -0.005(7) C11A 0.022(6) 0.033(6) 0.032(6) -0.012(6) 0.003(5) -0.002(6) C39 0.009(7) 0.032(8) 0.032(7) -0.006(6) 0.002(6) -0.004(6) C45A 0.047(8) 0.049(8) 0.023(7) -0.009(6) 0.009(6) 0.004(7) C23A 0.027(7) 0.044(8) 0.027(7) -0.010(6) -0.010(6) -0.003(7) C27 0.075(13) 0.092(15) 0.073(12) -0.013(11) -0.009(11) -0.043(12) C42A 0.031(6) 0.035(7) 0.020(6) -0.008(6) 0.004(5) -0.005(6) C3 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C6 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C41A 0.036(10) 0.044(12) 0.032(10) -0.014(9) 0.004(8) -0.008(9) C38 0.010(7) 0.042(8) 0.024(7) -0.005(6) -0.005(6) -0.007(6) C31 0.025(7) 0.057(9) 0.042(7) -0.002(7) 0.002(6) 0.003(7) C9 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C21A 0.014(6) 0.043(7) 0.026(6) -0.012(6) -0.003(5) 0.004(6) C40 0.007(7) 0.041(8) 0.032(7) -0.005(6) -0.002(6) -0.006(6) C16 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C1 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C7 0.016(6) 0.038(7) 0.030(6) -0.009(6) 0.001(6) -0.004(6) C28A 0.044(7) 0.039(7) 0.036(7) -0.016(6) 0.000(6) -0.015(6) C11 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C37A 0.025(7) 0.044(8) 0.034(7) -0.013(6) 0.005(6) -0.005(7) C9A 0.023(6) 0.037(6) 0.022(6) -0.006(6) 0.001(5) -0.005(5) C40A 0.016(7) 0.039(8) 0.024(7) -0.018(6) 0.005(6) -0.007(6) C25A 0.023(7) 0.034(8) 0.024(7) -0.008(6) -0.001(6) 0.002(6) C46 0.019(7) 0.048(9) 0.031(7) -0.007(7) 0.003(6) -0.008(7) C18A 0.027(7) 0.048(8) 0.019(6) -0.006(7) 0.004(6) 0.003(7) C41 0.025(10) 0.062(12) 0.039(10) -0.016(9) -0.006(8) -0.001(9) C8 0.017(6) 0.039(7) 0.031(6) -0.007(6) 0.001(6) -0.002(6) C24A 0.029(7) 0.040(8) 0.020(7) -0.009(6) 0.002(6) 0.003(7) C46A 0.038(8) 0.048(9) 0.027(7) -0.008(7) 0.012(6) 0.001(7) C32A 0.073(9) 0.051(9) 0.041(8) -0.012(7) -0.012(7) 0.000(8) C47 0.018(7) 0.047(8) 0.028(7) -0.006(7) 0.005(6) -0.004(6) C18 0.018(6) 0.051(7) 0.029(6) 0.003(6) 0.003(6) -0.006(6) C13 0.012(6) 0.039(7) 0.037(7) -0.006(6) 0.003(6) 0.002(6) C28 0.018(6) 0.041(7) 0.038(6) -0.007(6) -0.006(5) -0.004(6) C44A 0.043(7) 0.046(8) 0.023(7) -0.012(6) 0.004(7) 0.008(7) C2 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C33A 0.060(8) 0.047(9) 0.034(8) -0.010(7) 0.000(7) -0.006(8) C29 0.028(7) 0.052(8) 0.040(7) -0.006(7) 0.001(6) -0.004(7) C22 0.024(7) 0.048(8) 0.044(7) -0.006(7) 0.000(6) -0.014(7) C36A 0.017(7) 0.046(8) 0.039(7) -0.018(6) 0.001(6) -0.012(6) C10 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C22A 0.018(7) 0.046(8) 0.029(7) -0.011(6) -0.002(6) -0.003(6) C30 0.028(7) 0.054(9) 0.039(7) -0.006(7) 0.002(6) 0.001(7) C19A 0.018(5) 0.039(6) 0.021(5) -0.005(6) -0.002(5) -0.003(6) C37 0.017(7) 0.043(8) 0.022(7) -0.005(6) -0.001(6) -0.007(6) C27A 0.045(10) 0.045(12) 0.024(9) -0.008(9) -0.003(8) 0.002(9) C38A 0.028(7) 0.041(8) 0.027(7) -0.013(6) 0.001(6) -0.002(6) C17 0.021(6) 0.054(7) 0.025(6) 0.001(6) -0.001(6) -0.004(6) C26A 0.018(7) 0.041(8) 0.025(7) -0.009(6) -0.007(6) 0.006(6) C44 0.028(7) 0.050(9) 0.035(7) -0.013(7) 0.000(6) -0.004(7) C3A 0.017(6) 0.031(7) 0.027(7) -0.013(7) 0.000(6) -0.003(6) C33 0.024(7) 0.050(8) 0.046(7) -0.011(7) -0.004(6) -0.001(7) C48A 0.071(12) 0.061(13) 0.041(11) -0.002(10) 0.011(9) 0.005(11) C32 0.020(7) 0.052(9) 0.048(8) -0.003(7) -0.006(6) 0.000(7) C23 0.033(8) 0.054(9) 0.052(8) -0.007(7) 0.003(7) -0.022(7) C12 0.015(6) 0.038(7) 0.032(7) -0.003(6) 0.009(6) -0.004(6) C10A 0.028(6) 0.037(7) 0.031(6) -0.009(6) 0.009(6) -0.005(6) C29A 0.061(8) 0.045(9) 0.044(8) -0.013(7) -0.008(7) -0.012(7) C17A 0.021(6) 0.048(8) 0.022(6) -0.013(7) 0.004(6) -0.001(7) C5 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) C30A 0.077(9) 0.049(9) 0.047(8) -0.010(7) -0.014(8) -0.012(8) C15A 0.013(6) 0.044(7) 0.026(6) -0.019(6) 0.008(5) -0.007(6) C7A 0.026(7) 0.049(8) 0.019(6) -0.015(7) 0.006(6) 0.002(7) C8A 0.027(7) 0.045(8) 0.020(6) -0.007(7) 0.008(6) 0.000(7) C43 0.023(7) 0.051(8) 0.031(7) -0.005(7) 0.006(6) -0.002(7) C45 0.024(7) 0.048(9) 0.030(7) -0.011(7) -0.001(6) -0.003(7) C48 0.049(11) 0.066(13) 0.042(10) -0.025(9) 0.019(9) -0.011(10) C20 0.0106(15) 0.0405(17) 0.0264(16) -0.0053(15) 0.0034(13) 0.0000(15) P1A 0.041(3) 0.113(5) 0.044(3) -0.030(4) -0.002(3) -0.009(3) F1A 0.045(6) 0.146(10) 0.058(7) -0.056(7) 0.000(5) -0.019(7) F4A 0.067(7) 0.125(10) 0.070(7) -0.052(7) -0.023(6) 0.007(7) F3A 0.060(7) 0.121(10) 0.073(7) -0.047(7) -0.020(6) 0.010(7) F2A 0.086(8) 0.131(11) 0.065(7) 0.006(7) 0.020(6) -0.043(8) F6A 0.040(7) 0.150(11) 0.065(7) -0.044(7) -0.006(5) 0.012(7) F5A 0.088(8) 0.122(10) 0.065(7) 0.001(7) -0.021(6) -0.041(8) N8 0.026(6) 0.037(8) 0.044(7) -0.006(6) 0.007(6) -0.002(6) N7 0.021(6) 0.026(8) 0.039(7) 0.003(6) 0.010(5) -0.003(6) N6A 0.021(6) 0.048(7) 0.034(6) -0.013(5) 0.002(5) 0.000(6) N5 0.027(7) 0.032(8) 0.048(7) -0.023(6) 0.001(6) 0.006(6) N5A 0.013(6) 0.048(6) 0.029(6) -0.018(5) -0.002(5) 0.003(5) N8A 0.017(6) 0.054(7) 0.025(6) -0.014(5) 0.000(5) -0.008(6) N7A 0.021(6) 0.047(7) 0.037(6) -0.013(5) 0.005(5) -0.005(6) N6 0.026(7) 0.035(8) 0.047(7) -0.017(6) -0.005(6) -0.002(6) C52A 0.023(9) 0.058(12) 0.046(10) -0.021(9) -0.004(8) 0.003(9) C53A 0.020(9) 0.066(13) 0.043(10) -0.019(9) -0.001(8) -0.006(9) C54 0.024(7) 0.030(8) 0.047(8) -0.002(7) -0.003(7) -0.001(6) C58A 0.025(9) 0.062(13) 0.032(10) -0.010(9) -0.001(8) -0.006(9) C51A 0.016(7) 0.052(8) 0.033(7) -0.013(7) -0.001(7) -0.001(7) C49A 0.0165(5) 0.0363(6) 0.0236(5) -0.0129(4) 0.0045(3) -0.0024(4) C49 0.028(8) 0.029(8) 0.045(7) -0.015(7) -0.001(6) 0.005(6) C54A 0.0165(5) 0.0363(6) 0.0236(5) -0.0129(4) 0.0045(3) -0.0024(4) C56 0.034(7) 0.034(8) 0.055(8) -0.014(8) 0.013(7) -0.005(7) C55 0.029(7) 0.027(8) 0.051(8) -0.006(8) 0.012(7) -0.001(7) C57A 0.028(10) 0.032(12) 0.055(11) -0.006(9) 0.014(8) -0.002(9) C57 0.029(10) 0.029(11) 0.029(10) 0.014(8) -0.001(8) -0.005(8) C50A 0.015(7) 0.058(8) 0.037(7) -0.016(7) 0.001(6) 0.002(7) C55A 0.019(7) 0.061(8) 0.038(7) -0.012(7) 0.006(6) -0.018(8) C50 0.036(8) 0.037(8) 0.063(8) -0.024(8) -0.003(7) 0.004(8) C51 0.032(8) 0.033(8) 0.059(8) -0.021(7) -0.001(7) -0.003(8) C58 0.028(10) 0.059(12) 0.038(10) -0.009(9) -0.006(8) 0.006(9) C52 0.026(10) 0.059(13) 0.074(12) -0.033(10) -0.024(9) 0.012(9) C53 0.045(11) 0.061(13) 0.074(12) -0.020(10) -0.013(10) -0.010(10) C56A 0.018(7) 0.062(8) 0.030(7) -0.012(7) 0.000(6) -0.008(7) C31A 0.089(9) 0.051(9) 0.044(8) -0.008(7) -0.025(8) -0.006(8) C34A 0.142(16) 0.056(14) 0.045(11) -0.005(10) -0.044(11) -0.005(12) C34 0.025(10) 0.081(14) 0.039(10) 0.013(10) 0.009(8) -0.007(10) Cl1S 0.076(8) 0.084(8) 0.101(8) -0.047(7) 0.010(6) -0.002(6) Cl2S 0.076(8) 0.084(8) 0.101(8) -0.047(7) 0.010(6) -0.002(6) C1S 0.076(8) 0.084(8) 0.101(8) -0.047(7) 0.010(6) -0.002(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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 N1 Ir1 N2 89.6(4) N1 Ir1 C54 87.8(6) N1 Ir1 C49 91.2(6) N2 Ir1 C54 90.2(6) N2 Ir1 C49 88.1(6) N4 Ir1 N1 90.5(4) N4 Ir1 N2 179.3(5) N4 Ir1 C54 90.5(6) N4 Ir1 C49 91.3(6) N3 Ir1 N1 179.4(5) N3 Ir1 N2 90.2(4) N3 Ir1 N4 89.7(4) N3 Ir1 C54 91.6(6) N3 Ir1 C49 89.4(6) C49 Ir1 C54 177.9(6) N1A Ir1A C49A 91.2(5) N1A Ir1A C54A 92.7(6) N3A Ir1A N1A 176.3(4) N3A Ir1A C49A 85.2(5) N3A Ir1A C54A 90.9(6) N2A Ir1A N1A 90.4(5) N2A Ir1A N3A 90.5(5) N2A Ir1A N4A 176.6(4) N2A Ir1A C49A 89.4(5) N2A Ir1A C54A 89.6(5) N4A Ir1A N1A 90.0(5) N4A Ir1A N3A 89.3(5) N4A Ir1A C49A 94.0(5) N4A Ir1A C54A 87.1(5) C54A Ir1A C49A 175.9(6) F2 P1 F6 89.7(5) F1 P1 F2 88.7(6) F1 P1 F6 89.6(6) F3 P1 F2 90.3(5) F3 P1 F1 89.5(5) F3 P1 F6 179.1(7) F4 P1 F2 90.2(6) F4 P1 F1 178.3(6) F4 P1 F3 91.8(6) F4 P1 F5 90.8(7) F4 P1 F6 89.1(6) F5 P1 F2 178.3(7) F5 P1 F1 90.3(6) F5 P1 F3 91.1(6) F5 P1 F6 89.0(6) C1A N1A Ir1A 124.8(10) C1A N1A C4A 109.6(13) C4A N1A Ir1A 125.4(10) C14A N3A Ir1A 126.1(11) C11A N3A Ir1A 124.0(10) C11A N3A C14A 110.0(14) C6A N2A Ir1A 126.9(11) C6A N2A C9A 107.4(12) C9A N2A Ir1A 125.6(10) C4 N1 Ir1 124.3(9) C1 N1 Ir1 125.5(9) C1 N1 C4 110.1(11) C37 C36 C35 120.5(15) C6 N2 Ir1 123.1(9) C9 N2 Ir1 125.3(10) C9 N2 C6 111.0(11) C19 N4 Ir1 123.6(9) C19 N4 C16 109.4(11) C16 N4 Ir1 127.0(9) C14 N3 Ir1 126.6(9) C11 N3 Ir1 125.2(9) C11 N3 C14 107.8(11) C16A N4A Ir1A 125.3(11) C19A N4A Ir1A 126.5(10) C19A N4A C16A 108.2(12) N1A C1A C2A 106.4(13) N1A C1A C20A 127.2(15) C20A C1A C2A 126.0(15) C6A C5A C4A 125.0(14) C6A C5A C21A 117.2(13) C4A C5A C21A 117.1(15) N4A C16A C17A 105.9(15) C15A C16A N4A 124.8(13) C15A C16A C17A 128.4(14) C36 C35 C15 121.1(14) C40 C35 C36 118.6(14) C40 C35 C15 120.3(14) C24 C25 C26 122.8(17) C3A C2A C1A 109.9(14) C1A C20A C42A 120.8(14) C1A C20A C19A 124.7(15) C19A C20A C42A 114.1(13) C47 C42 C20 121.2(16) C43 C42 C47 116.6(15) C43 C42 C20 122.1(15) C25 C24 C27 120.0(17) C25 C24 C23 117.3(17) C23 C24 C27 122.7(18) N2A C6A C5A 124.7(14) N2A C6A C7A 108.4(15) C5A C6A C7A 126.2(14) C25 C26 C21 118.3(17) N3A C14A C13A 106.6(13) C15A C14A N3A 125.9(16) C15A C14A C13A 127.3(14) C13A C12A C11A 107.5(15) N1 C4 C3 106.5(12) C5 C4 N1 126.0(13) C5 C4 C3 126.7(13) C38A C39A C40A 125.7(15) C42A C43A C44A 121.7(15) N4 C19 C18 106.2(12) N4 C19 C20 126.4(13) C20 C19 C18 126.1(13) C26 C21 C5 121.2(16) C22 C21 C26 119.5(15) C22 C21 C5 119.3(15) N1A C4A C5A 125.1(15) N1A C4A C3A 109.0(13) C5A C4A C3A 125.7(14) C12A C13A C14A 108.1(14) N3 C14 C15 122.9(12) N3 C14 C13 107.7(12) C15 C14 C13 128.8(13) C40A C35A C36A 118.3(14) C40A C35A C15A 120.9(13) C36A C35A C15A 120.8(13) C14 C15 C35 115.1(12) C16 C15 C35 116.3(12) C16 C15 C14 128.4(13) C46A C47A C42A 121.1(15) N3A C11A C12A 107.8(13) N3A C11A C10A 127.7(15) C10A C11A C12A 123.8(15) C38 C39 C40 121.2(15) C46A C45A C44A 119.5(16) C46A C45A C48A 120.9(16) C44A C45A C48A 119.6(16) C22A C23A C24A 119.8(15) C43A C42A C20A 122.8(14) C43A C42A C47A 116.7(15) C47A C42A C20A 119.9(14) C2 C3 C4 107.4(13) N2 C6 C7 103.9(12) N2 C6 C5 125.8(13) C5 C6 C7 130.0(13) C39 C38 C41 120.4(15) C39 C38 C37 118.8(14) C37 C38 C41 120.8(14) C30 C31 C34 121.2(17) C32 C31 C30 115.9(16) C32 C31 C34 122.9(18) N2 C9 C8 107.2(12) N2 C9 C10 123.9(13) C10 C9 C8 128.4(13) C22A C21A C5A 122.6(13) C22A C21A C26A 117.9(14) C26A C21A C5A 119.3(14) C35 C40 C39 120.3(14) N4 C16 C15 122.1(13) N4 C16 C17 106.9(12) C15 C16 C17 130.6(13) N1 C1 C2 105.7(12) N1 C1 C20 124.6(12) C20 C1 C2 129.1(13) C8 C7 C6 110.1(13) C33A C28A C10A 118.0(15) C29A C28A C33A 121.4(17) C29A C28A C10A 120.6(16) N3 C11 C10 123.3(13) N3 C11 C12 108.4(12) C10 C11 C12 127.6(13) C36A C37A C38A 122.5(15) N2A C9A C10A 125.8(14) N2A C9A C8A 108.3(14) C10A C9A C8A 125.9(15) C35A C40A C39A 119.3(14) C24A C25A C26A 121.4(15) C45 C46 C47 120.8(16) C17A C18A C19A 106.0(15) C7 C8 C9 107.5(13) C23A C24A C27A 117.8(15) C25A C24A C23A 118.6(14) C25A C24A C27A 123.2(14) C45A C46A C47A 121.1(16) C31A C32A C33A 123.8(19) C42 C47 C46 121.8(16) C17 C18 C19 108.0(13) C12 C13 C14 108.1(13) C29 C28 C10 122.0(16) C33 C28 C29 120.6(16) C33 C28 C10 117.4(15) C43A C44A C45A 119.9(16) C3 C2 C1 110.0(13) C28A C33A C32A 116.8(17) C28 C29 C30 119.1(18) C23 C22 C21 119.2(16) C37A C36A C35A 120.2(14) C9 C10 C11 127.5(14) C9 C10 C28 117.2(12) C11 C10 C28 114.9(12) C21A C22A C23A 121.5(14) C31 C30 C29 122.8(17) N4A C19A C20A 124.7(13) N4A C19A C18A 108.9(14) C20A C19A C18A 126.3(15) C36 C37 C38 120.4(15) C39A C38A C41A 124.6(14) C39A C38A C37A 114.0(14) C37A C38A C41A 121.4(14) C18 C17 C16 109.4(13) C25A C26A C21A 120.5(15) C45 C44 C43 122.4(17) C2A C3A C4A 105.0(13) C28 C33 C32 118.4(16) C31 C32 C33 123.2(18) C22 C23 C24 122.7(18) C13 C12 C11 107.9(13) C11A C10A C28A 118.2(15) C11A C10A C9A 123.2(15) C9A C10A C28A 118.6(14) C28A C29A C30A 118.4(18) C18A C17A C16A 110.8(15) C4 C5 C21 117.4(13) C4 C5 C6 124.2(14) C6 C5 C21 118.3(13) C31A C30A C29A 122.1(19) C16A C15A C35A 114.1(13) C14A C15A C16A 126.1(15) C14A C15A C35A 119.6(16) C8A C7A C6A 107.9(14) C7A C8A C9A 107.9(15) C42 C43 C44 120.7(16) C46 C45 C44 117.7(15) C46 C45 C48 119.5(16) C44 C45 C48 122.8(16) C19 C20 C42 117.3(13) C1 C20 C42 116.7(12) C1 C20 C19 125.6(13) F4A P1A F1A 178.8(7) F4A P1A F3A 90.7(6) F3A P1A F1A 88.3(5) F2A P1A F1A 89.5(7) F2A P1A F4A 91.1(7) F2A P1A F3A 88.3(7) F6A P1A F1A 90.5(6) F6A P1A F4A 90.5(6) F6A P1A F3A 178.8(7) F6A P1A F2A 91.5(7) F6A P1A F5A 89.0(7) F5A P1A F1A 89.2(6) F5A P1A F4A 90.2(7) F5A P1A F3A 91.2(7) F5A P1A F2A 178.6(7) C54 N8 C56 108.5(14) C54 N8 C58 130.7(15) C56 N8 C58 120.8(14) C54 N7 C55 111.8(14) C54 N7 C57 125.9(15) C55 N7 C57 122.1(14) C51A N6A C53A 119.2(12) C51A N6A C49A 113.2(13) C49A N6A C53A 127.4(12) C49 N5 C50 110.2(15) C49 N5 C52 131.3(15) C50 N5 C52 118.4(14) C49A N5A C52A 126.6(12) C49A N5A C50A 113.8(12) C50A N5A C52A 119.5(12) C54A N8A C58A 131.2(13) C54A N8A C56A 109.4(15) C56A N8A C58A 119.3(14) C54A N7A C57A 129.0(13) C54A N7A C55A 112.9(14) C55A N7A C57A 118.1(14) C49 N6 C51 111.9(14) C49 N6 C53 127.8(15) C51 N6 C53 120.3(15) N8 C54 Ir1 125.0(13) N7 C54 Ir1 130.2(13) N7 C54 N8 104.2(15) C50A C51A N6A 107.6(14) N6A C49A Ir1A 129.6(10) N5A C49A Ir1A 129.5(11) N5A C49A N6A 99.5(11) N5 C49 Ir1 125.7(13) N6 C49 Ir1 129.3(12) N6 C49 N5 104.9(15) N8A C54A Ir1A 127.8(12) N7A C54A Ir1A 129.1(12) N7A C54A N8A 103.1(13) C55 C56 N8 108.5(17) C56 C55 N7 106.9(17) C51A C50A N5A 105.7(14) C56A C55A N7A 105.5(16) C51 C50 N5 106.4(16) N6 C51 C50 106.6(16) C55A C56A N8A 108.9(16) C32A C31A C30A 117.5(19) C32A C31A C34A 120(2) C30A C31A C34A 122(2) Cl1S C1S Cl2S 121(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ir1 N1 2.027(11) Ir1 N2 2.039(11) Ir1 N4 2.026(11) Ir1 N3 2.017(11) Ir1 C54 2.164(18) Ir1 C49 2.140(17) Ir1A N1A 2.044(13) Ir1A N3A 2.039(13) Ir1A N2A 2.010(11) Ir1A N4A 2.026(11) Ir1A C49A 2.109(14) Ir1A C54A 2.108(15) P1 F2 1.614(10) P1 F1 1.600(11) P1 F3 1.599(10) P1 F4 1.582(12) P1 F5 1.595(11) P1 F6 1.620(10) N1A C1A 1.355(17) N1A C4A 1.367(17) N3A C14A 1.374(17) N3A C11A 1.355(17) N2A C6A 1.362(17) N2A C9A 1.377(18) N1 C4 1.385(17) N1 C1 1.374(16) C36 C35 1.40(2) C36 C37 1.376(19) N2 C6 1.396(17) N2 C9 1.360(17) N4 C19 1.380(16) N4 C16 1.384(16) N3 C14 1.387(16) N3 C11 1.369(16) N4A C16A 1.405(17) N4A C19A 1.359(18) C1A C2A 1.45(2) C1A C20A 1.374(19) C5A C6A 1.42(2) C5A C4A 1.42(2) C5A C21A 1.51(2) C16A C17A 1.43(2) C16A C15A 1.39(2) C35 C15 1.542(19) C35 C40 1.39(2) C25 C24 1.37(2) C25 C26 1.38(2) C2A C3A 1.354(18) C20A C42A 1.50(2) C20A C19A 1.42(2) C42 C47 1.40(2) C42 C43 1.39(2) C42 C20 1.48(2) C24 C27 1.55(2) C24 C23 1.38(2) C6A C7A 1.46(2) C26 C21 1.40(2) C14A C13A 1.44(2) C14A C15A 1.356(19) C12A C13A 1.357(19) C12A C11A 1.43(2) C4 C3 1.444(18) C4 C5 1.376(18) C39A C40A 1.383(19) C39A C38A 1.374(19) C43A C42A 1.380(19) C43A C44A 1.38(2) C19 C18 1.446(19) C19 C20 1.395(18) C21 C22 1.39(2) C21 C5 1.48(2) C4A C3A 1.45(2) C14 C15 1.404(18) C14 C13 1.439(19) C35A C40A 1.374(18) C35A C36A 1.402(19) C35A C15A 1.51(2) C15 C16 1.388(18) C47A C42A 1.42(2) C47A C46A 1.37(2) C11A C10A 1.40(2) C39 C38 1.373(19) C39 C40 1.386(18) C45A C46A 1.36(2) C45A C44A 1.39(2) C45A C48A 1.52(2) C23A C24A 1.40(2) C23A C22A 1.385(19) C3 C2 1.336(18) C6 C7 1.460(19) C6 C5 1.398(19) C41A C38A 1.48(2) C38 C41 1.501(19) C38 C37 1.40(2) C31 C30 1.39(2) C31 C32 1.39(2) C31 C34 1.50(2) C9 C8 1.444(19) C9 C10 1.391(19) C21A C22A 1.38(2) C21A C26A 1.389(19) C16 C17 1.410(18) C1 C2 1.434(18) C1 C20 1.382(18) C7 C8 1.332(19) C28A C33A 1.39(2) C28A C10A 1.52(2) C28A C29A 1.37(2) C11 C10 1.403(18) C11 C12 1.441(18) C37A C36A 1.40(2) C37A C38A 1.40(2) C9A C10A 1.41(2) C9A C8A 1.454(19) C25A C24A 1.36(2) C25A C26A 1.382(19) C46 C47 1.406(19) C46 C45 1.36(2) C18A C19A 1.452(19) C18A C17A 1.33(2) C24A C27A 1.53(2) C32A C33A 1.41(2) C32A C31A 1.36(2) C18 C17 1.341(19) C13 C12 1.334(18) C28 C29 1.38(2) C28 C10 1.52(2) C28 C33 1.38(2) C29 C30 1.41(2) C22 C23 1.37(2) C44 C43 1.39(2) C44 C45 1.38(2) C33 C32 1.42(2) C29A C30A 1.42(2) C30A C31A 1.36(2) C7A C8A 1.309(19) C45 C48 1.49(2) P1A F1A 1.609(10) P1A F4A 1.600(11) P1A F3A 1.602(11) P1A F2A 1.600(12) P1A F6A 1.586(11) P1A F5A 1.595(12) N8 C54 1.374(19) N8 C56 1.385(19) N8 C58 1.463(18) N7 C54 1.334(19) N7 C55 1.365(19) N7 C57 1.452(17) N6A C53A 1.466(18) N6A C51A 1.361(17) N6A C49A 1.387(17) N5 C49 1.350(19) N5 C50 1.38(2) N5 C52 1.463(18) N5A C52A 1.470(17) N5A C49A 1.378(17) N5A C50A 1.379(17) N8A C58A 1.459(19) N8A C54A 1.385(18) N8A C56A 1.392(19) N7A C54A 1.362(18) N7A C57A 1.465(18) N7A C55A 1.379(18) N6 C49 1.340(19) N6 C51 1.353(19) N6 C53 1.473(19) C51A C50A 1.325(19) C56 C55 1.30(2) C55A C56A 1.33(2) C50 C51 1.36(2) C31A C34A 1.53(2) Cl1S C1S 1.74(2) Cl2S C1S 1.76(2)