#------------------------------------------------------------------------------ #$Date: 2019-07-12 18:26:42 +0300 (Fri, 12 Jul 2019) $ #$Revision: 216979 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/30/7233081.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_7233081 loop_ _publ_author_name 'Sebastian B. Meier' 'Wiebke Sarfert' 'Jose M. Junquera-Hernandez' 'Manuel Delgado' 'Daniel Tordera' 'Enrique Orti' 'Henk J. Bolink' 'Florian Kessler' 'Rosario Scopelliti' 'Michael Gratzel' 'M. Khaja Nazeeruddind' 'Etienne Baranoff' _publ_section_title ; A deep-blue emitting charged bis-cyclometallated iridium(III) complex for light-emitting electrochemical cells ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 58 _journal_page_last 68 _journal_paper_doi 10.1039/C2TC00251E _journal_volume 1 _journal_year 2013 _chemical_formula_moiety 'C37 H38 F4 Ir N8, F6 P, 1.39(C H2 Cl2)' _chemical_formula_sum 'C38.39 H40.78 Cl2.78 F10 Ir N8 P' _chemical_formula_weight 1125.88 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _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 _atom_sites_solution_secondary difmap _cell_angle_alpha 78.208(12) _cell_angle_beta 88.161(10) _cell_angle_gamma 79.175(11) _cell_formula_units_Z 4 _cell_length_a 11.4876(11) _cell_length_b 19.033(3) _cell_length_c 21.883(3) _cell_measurement_reflns_used 370 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 22 _cell_measurement_theta_min 3 _cell_volume 4600.2(11) _computing_cell_refinement 'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)' _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_data_reduction 'EvalCCD (Duisenberg & Schreurs, 1990-2000)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.968 _diffrn_measured_fraction_theta_max 0.968 _diffrn_measurement_device_type 'Bruker APEX II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1033 _diffrn_reflns_av_sigmaI/netI 0.0856 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 70477 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 3.11 _exptl_absorpt_coefficient_mu 3.177 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.3221 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2008, Bruker AXS, 2008' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.626 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 2225 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _refine_diff_density_max 1.417 _refine_diff_density_min -1.795 _refine_diff_density_rms 0.152 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1301 _refine_ls_number_reflns 15694 _refine_ls_number_restraints 414 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0837 _refine_ls_R_factor_gt 0.0505 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+19.8360P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0998 _refine_ls_wR_factor_ref 0.1155 _reflns_number_gt 11511 _reflns_number_total 15694 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL FK95 in P-1 CELL 0.71073 11.4876 19.0327 21.8830 78.2084 88.1615 79.1749 ZERR 4.00 0.0011 0.0032 0.0034 0.0118 0.0100 0.0109 LATT 1 SFAC C H N F P CL IR UNIT 153.56 163.11 32 40 4 11.11 4 REM ---------------------------------------------------------- REM Data collection: Bruker APEX II CCD REM Absorption correction: SADABS REM Crystal habit: prismatic; Crystal colour: colourless REM Mole 1 and 2 are Ir(III) cationic complexes REM Mole 3 and 4 are disordered PF6 anions REM Mole 5, 6, 7 and 8 are 25/9 solvent molecules (CH2Cl2) REM ---------------------------------------------------------- L.S. 10 ACTA CONF SIZE 0.435 0.173 0.148 BOND $H WPDB -2 FMAP 2 PLAN 10 TEMP -173 SIMU 0.02 C59A > C65B SIMU 0.02 P1 > F20B DFIX 1.54 C62A C63A C62A C64A C62A C65A DFIX 1.54 C62B C63B C62B C64B C62B C65B WGHT 0.033800 19.836000 FVAR 0.17522 0.75508 0.60666 0.49849 0.79998 MOLE 1 IR1 7 0.095298 0.226902 0.559062 11.00000 0.02821 0.02385 = 0.01420 -0.00662 -0.00016 -0.00412 F1 4 -0.160368 0.484614 0.461897 11.00000 0.06589 0.02827 = 0.03019 0.00456 0.00144 0.00250 F2 4 0.212615 0.460182 0.391541 11.00000 0.07765 0.04582 = 0.04318 -0.00307 0.02332 -0.02646 F3 4 -0.201731 0.235397 0.364214 11.00000 0.02938 0.08120 = 0.03212 -0.01792 -0.01088 -0.00324 F4 4 0.165275 0.107012 0.359822 11.00000 0.03282 0.06913 = 0.03856 -0.03916 -0.00007 -0.00584 N1 3 -0.068438 0.275518 0.585725 11.00000 0.03547 0.02233 = 0.02009 -0.00818 0.00444 -0.00055 N2 3 0.025104 0.471000 0.427357 11.00000 0.05710 0.03711 = 0.02738 -0.00401 0.00476 -0.01436 N3 3 -0.017309 0.169936 0.364004 11.00000 0.03309 0.05918 = 0.02260 -0.01735 -0.00371 -0.01045 N4 3 0.253812 0.188202 0.518582 11.00000 0.03278 0.01827 = 0.01429 -0.00340 0.00093 -0.00474 N5 3 0.006101 0.074809 0.607466 11.00000 0.03506 0.02576 = 0.02681 -0.00880 -0.00327 -0.00396 N6 3 0.165598 0.080873 0.653498 11.00000 0.02596 0.02322 = 0.02066 -0.00683 0.00075 -0.00077 N7 3 0.241165 0.179616 0.680909 11.00000 0.02170 0.03096 = 0.01770 -0.00768 -0.00081 -0.00130 N8 3 0.168610 0.294077 0.671423 11.00000 0.03381 0.03002 = 0.02570 -0.01951 0.00221 -0.00566 C1 1 -0.132967 0.245095 0.632601 11.00000 0.03612 0.02598 = 0.02188 -0.00440 0.00218 -0.00095 AFIX 43 H1 2 -0.099281 0.198829 0.656948 11.00000 -1.20000 AFIX 0 C2 1 -0.246193 0.277509 0.647457 11.00000 0.04069 0.02772 = 0.02972 -0.01077 0.00413 -0.00142 AFIX 43 H2 2 -0.288323 0.253308 0.680800 11.00000 -1.20000 AFIX 0 C3 1 -0.298102 0.346589 0.612677 11.00000 0.03348 0.03484 = 0.04235 -0.01029 0.00771 -0.00384 C4 1 -0.227818 0.379375 0.565680 11.00000 0.02786 0.03577 = 0.02899 -0.00227 -0.00124 0.00156 AFIX 43 H4 2 -0.258890 0.426512 0.541992 11.00000 -1.20000 AFIX 0 C5 1 -0.113956 0.345231 0.552495 11.00000 0.04434 0.02646 = 0.01759 -0.00814 -0.00668 -0.00071 C6 1 -0.029718 0.374629 0.507176 11.00000 0.04250 0.02745 = 0.01655 -0.00478 -0.00039 -0.00328 C7 1 -0.051819 0.441961 0.465789 11.00000 0.04861 0.03066 = 0.02152 -0.00399 0.00243 -0.00550 C8 1 0.132441 0.430143 0.430520 11.00000 0.06462 0.04086 = 0.02664 -0.00795 0.00948 -0.03380 C9 1 0.169148 0.362044 0.467983 11.00000 0.04736 0.02963 = 0.03064 -0.00913 0.01139 -0.01552 AFIX 43 H9 2 0.248600 0.336877 0.466796 11.00000 -1.20000 AFIX 0 C10 1 0.085119 0.330838 0.508159 11.00000 0.03142 0.03319 = 0.01843 -0.00983 -0.00185 -0.00095 C11 1 0.033783 0.208386 0.477502 11.00000 0.04012 0.01629 = 0.01322 0.00335 -0.00129 -0.01558 C12 1 -0.077780 0.231258 0.449364 11.00000 0.03031 0.03625 = 0.02436 -0.01079 -0.00207 -0.00336 AFIX 43 H12 2 -0.139908 0.260162 0.467937 11.00000 -1.20000 AFIX 0 C13 1 -0.095867 0.210967 0.393974 11.00000 0.03102 0.05516 = 0.02282 -0.00520 -0.00443 -0.01101 C14 1 0.086483 0.150150 0.390661 11.00000 0.03687 0.05460 = 0.02062 -0.02312 0.00084 -0.00904 C15 1 0.122573 0.169696 0.444063 11.00000 0.03483 0.02023 = 0.01709 -0.00179 -0.00230 -0.00643 C16 1 0.245700 0.160548 0.466014 11.00000 0.03033 0.02098 = 0.01390 -0.00697 -0.00065 -0.00152 C17 1 0.346677 0.133455 0.435761 11.00000 0.04142 0.03548 = 0.01541 -0.01524 -0.00303 -0.00586 AFIX 43 H17 2 0.338754 0.113231 0.400190 11.00000 -1.20000 AFIX 0 C18 1 0.461055 0.135086 0.456367 11.00000 0.02389 0.03043 = 0.02741 -0.00805 0.00282 -0.00483 C19 1 0.466281 0.167886 0.507674 11.00000 0.02900 0.03895 = 0.02287 -0.01242 -0.00432 -0.00638 AFIX 43 H19 2 0.540553 0.172941 0.522418 11.00000 -1.20000 AFIX 0 C20 1 0.362583 0.192893 0.536770 11.00000 0.03998 0.02628 = 0.01706 -0.00946 -0.00152 -0.00887 AFIX 43 H20 2 0.368387 0.214679 0.571664 11.00000 -1.20000 AFIX 0 C21 1 -0.424319 0.382240 0.627374 11.00000 0.03477 0.04485 = 0.06691 -0.00669 0.01974 0.00687 C22 1 -0.421555 0.397567 0.694661 11.00000 0.11274 0.14113 = 0.05350 -0.02344 0.03155 0.07097 AFIX 33 H22A 2 -0.362316 0.427932 0.696834 11.00000 -1.50000 H22B 2 -0.400843 0.351207 0.724654 11.00000 -1.50000 H22C 2 -0.499770 0.423185 0.704743 11.00000 -1.50000 AFIX 0 C23 1 -0.508021 0.330146 0.623936 11.00000 0.03884 0.05517 = 0.18565 0.00377 0.02110 -0.00183 AFIX 33 H23A 2 -0.589425 0.353686 0.630961 11.00000 -1.50000 H23B 2 -0.485968 0.285714 0.656014 11.00000 -1.50000 H23C 2 -0.502680 0.317423 0.582615 11.00000 -1.50000 AFIX 0 C24 1 -0.464961 0.454540 0.582265 11.00000 0.05018 0.04681 = 0.09246 0.01151 0.01242 0.01568 AFIX 33 H24A 2 -0.410468 0.487781 0.584785 11.00000 -1.50000 H24B 2 -0.544992 0.476383 0.593362 11.00000 -1.50000 H24C 2 -0.465577 0.445984 0.539620 11.00000 -1.50000 AFIX 0 C25 1 0.571455 0.105570 0.421175 11.00000 0.02331 0.05486 = 0.04046 -0.02446 0.00131 0.00047 C26 1 0.571448 0.155753 0.356296 11.00000 0.04070 0.13701 = 0.02953 -0.01127 0.01151 0.00848 AFIX 33 H26A 2 0.502699 0.152824 0.332189 11.00000 -1.50000 H26B 2 0.644353 0.140121 0.334312 11.00000 -1.50000 H26C 2 0.567290 0.206234 0.361118 11.00000 -1.50000 AFIX 0 C27 1 0.566244 0.028266 0.413455 11.00000 0.04575 0.09885 = 0.18283 -0.10109 0.02939 -0.00235 AFIX 33 H27A 2 0.568700 -0.004065 0.454648 11.00000 -1.50000 H27B 2 0.634142 0.010553 0.388851 11.00000 -1.50000 H27C 2 0.492546 0.028703 0.391914 11.00000 -1.50000 AFIX 0 C28 1 0.684095 0.104965 0.456228 11.00000 0.03047 0.08553 = 0.04036 -0.02418 0.00423 -0.00311 AFIX 33 H28A 2 0.687784 0.154804 0.460378 11.00000 -1.50000 H28B 2 0.753281 0.085955 0.433073 11.00000 -1.50000 H28C 2 0.683735 0.073745 0.497799 11.00000 -1.50000 AFIX 0 C29 1 0.087091 0.120214 0.608002 11.00000 0.02380 0.03361 = 0.01594 -0.01663 -0.00017 0.00739 C30 1 0.037793 0.009776 0.650613 11.00000 0.04672 0.02438 = 0.02571 -0.00269 0.00235 -0.00633 AFIX 43 H30 2 -0.002672 -0.030317 0.658035 11.00000 -1.20000 AFIX 0 C31 1 0.136810 0.014266 0.679982 11.00000 0.04561 0.02039 = 0.02050 -0.00515 0.00055 -0.00345 AFIX 43 H31 2 0.178523 -0.021514 0.712559 11.00000 -1.20000 AFIX 0 C32 1 0.270544 0.105331 0.670349 11.00000 0.03920 0.02426 = 0.01772 -0.00301 -0.00611 0.00386 AFIX 23 H32A 2 0.329464 0.103175 0.636444 11.00000 -1.20000 H32B 2 0.306557 0.072271 0.708702 11.00000 -1.20000 AFIX 0 C33 1 0.279077 0.201490 0.732769 11.00000 0.03122 0.04259 = 0.01969 -0.00829 -0.00470 -0.00724 AFIX 43 H33 2 0.327101 0.171232 0.766089 11.00000 -1.20000 AFIX 0 C34 1 0.236059 0.271962 0.727141 11.00000 0.04356 0.04268 = 0.02524 -0.01798 0.00174 -0.01305 AFIX 43 H34 2 0.248198 0.301994 0.755215 11.00000 -1.20000 AFIX 0 C35 1 0.173923 0.236517 0.642248 11.00000 0.02550 0.03147 = 0.02367 -0.01146 -0.00062 -0.00466 C36 1 -0.097153 0.089690 0.565247 11.00000 0.04774 0.03413 = 0.02707 -0.00180 -0.00723 -0.01560 AFIX 33 H36A 2 -0.133573 0.141517 0.559067 11.00000 -1.50000 H36B 2 -0.155144 0.059862 0.583711 11.00000 -1.50000 H36C 2 -0.071309 0.077575 0.524928 11.00000 -1.50000 AFIX 0 C37 1 0.104539 0.368636 0.649764 11.00000 0.05969 0.02453 = 0.02708 -0.01453 0.00153 -0.00620 AFIX 33 H37A 2 0.125833 0.386333 0.606368 11.00000 -1.50000 H37B 2 0.125764 0.400358 0.676027 11.00000 -1.50000 H37C 2 0.019049 0.369220 0.652370 11.00000 -1.50000 AFIX 0 MOLE 2 IR2 7 0.129212 0.252977 1.033437 11.00000 0.02122 0.02314 = 0.01964 -0.00384 -0.00283 -0.00032 F5 4 -0.028789 0.362148 0.802819 11.00000 0.03897 0.05010 = 0.02445 0.00026 -0.00427 -0.01146 F6 4 0.316874 0.425063 0.836908 11.00000 0.03635 0.04716 = 0.03872 0.00135 0.00455 -0.01402 F7 4 -0.240772 0.486384 1.016107 11.00000 0.03207 0.03676 = 0.04632 -0.00281 0.00160 0.00914 F8 4 0.078579 0.495785 1.124466 11.00000 0.05516 0.04710 = 0.04750 -0.02513 0.00066 -0.00482 N9 3 -0.007088 0.228007 0.987567 11.00000 0.03094 0.02085 = 0.01797 -0.00497 0.00284 -0.00374 N10 3 0.142979 0.392204 0.821377 11.00000 0.03697 0.02813 = 0.01729 -0.00307 0.00420 -0.00004 N11 3 -0.081053 0.488477 1.071483 11.00000 0.03682 0.02361 = 0.04071 -0.00653 0.00596 0.00286 N12 3 0.255235 0.299382 1.069245 11.00000 0.03064 0.02850 = 0.02263 -0.00393 -0.00315 -0.00273 N13 3 0.267253 0.115948 0.979958 11.00000 0.02893 0.02003 = 0.03001 -0.00572 0.00061 0.01178 N14 3 0.295412 0.104879 1.077908 11.00000 0.02031 0.02663 = 0.03595 -0.00378 -0.00503 0.00462 N15 3 0.168031 0.141493 1.158669 11.00000 0.02777 0.03097 = 0.02123 -0.00713 -0.00584 -0.00377 N16 3 -0.010203 0.201031 1.159777 11.00000 0.02569 0.02738 = 0.01827 -0.00228 -0.00255 -0.00189 C38 1 -0.079126 0.181572 1.012886 11.00000 0.03125 0.01697 = 0.02281 0.00040 -0.00330 -0.00013 AFIX 43 H38 2 -0.057006 0.149684 1.051791 11.00000 -1.20000 AFIX 0 C39 1 -0.183757 0.178110 0.984941 11.00000 0.02570 0.03586 = 0.02940 -0.01137 -0.00057 -0.00527 AFIX 43 H39 2 -0.231347 0.144325 1.004694 11.00000 -1.20000 AFIX 0 C40 1 -0.219401 0.223943 0.928039 11.00000 0.03067 0.02843 = 0.02417 -0.00988 -0.00625 0.00114 C41 1 -0.140032 0.268852 0.899510 11.00000 0.02150 0.03080 = 0.02322 -0.01103 -0.00002 0.00422 AFIX 43 H41 2 -0.159309 0.299076 0.859582 11.00000 -1.20000 AFIX 0 C42 1 -0.033571 0.270145 0.928395 11.00000 0.02498 0.02097 = 0.01733 -0.00071 -0.00015 0.00591 C43 1 0.057786 0.313034 0.903393 11.00000 0.03031 0.02343 = 0.01976 -0.00382 0.00500 0.00086 C44 1 0.059893 0.355218 0.843982 11.00000 0.02145 0.02966 = 0.02236 -0.00710 -0.00080 0.00202 C45 1 0.231294 0.385838 0.861385 11.00000 0.03135 0.03348 = 0.03703 -0.01528 0.01502 -0.01220 C46 1 0.243462 0.347126 0.921367 11.00000 0.02060 0.02590 = 0.02487 -0.00289 -0.00074 0.00072 AFIX 43 H46 2 0.310409 0.345814 0.946242 11.00000 -1.20000 AFIX 0 C47 1 0.152958 0.309617 0.944363 11.00000 0.02674 0.02243 = 0.02437 -0.01299 -0.00174 0.00333 C48 1 0.028155 0.350711 1.045754 11.00000 0.03803 0.03142 = 0.01467 -0.00185 0.00931 -0.00403 C49 1 -0.086337 0.385113 1.024280 11.00000 0.02489 0.02656 = 0.01702 0.00020 0.00286 0.00442 AFIX 43 H49 2 -0.131161 0.362842 1.000589 11.00000 -1.20000 AFIX 0 C50 1 -0.131341 0.451332 1.038373 11.00000 0.03059 0.02956 = 0.02468 0.00543 0.00648 0.00194 C51 1 0.027411 0.456597 1.090576 11.00000 0.04130 0.03498 = 0.02686 -0.01166 0.00502 -0.00104 C52 1 0.090755 0.391225 1.078129 11.00000 0.03113 0.02484 = 0.01892 -0.00389 0.00505 -0.00357 C53 1 0.217341 0.361907 1.091084 11.00000 0.03577 0.03137 = 0.02028 -0.00679 -0.00635 -0.00363 C54 1 0.295846 0.395288 1.117042 11.00000 0.04045 0.04738 = 0.04600 -0.02478 0.00487 -0.01209 AFIX 43 H54 2 0.266185 0.438223 1.132648 11.00000 -1.20000 AFIX 0 C55 1 0.415796 0.367400 1.120611 11.00000 0.03248 0.06646 = 0.04378 -0.02136 0.00773 -0.01610 C56 1 0.453573 0.305210 1.095904 11.00000 0.02290 0.05892 = 0.04483 -0.01760 -0.00216 -0.00347 AFIX 43 H56 2 0.535905 0.285509 1.095635 11.00000 -1.20000 AFIX 0 C57 1 0.373551 0.270888 1.071432 11.00000 0.03412 0.03655 = 0.02768 -0.00497 -0.00979 0.00099 AFIX 43 H57 2 0.401806 0.227487 1.056255 11.00000 -1.20000 AFIX 0 C58 1 -0.340685 0.227929 0.898181 11.00000 0.02876 0.04025 = 0.02744 -0.01323 -0.00683 0.00568 PART 1 C59A 1 -0.413485 0.176762 0.938187 21.00000 0.03430 0.06350 = 0.04267 -0.00443 -0.01427 -0.01072 AFIX 33 H59A 2 -0.493594 0.185829 0.920619 21.00000 -1.50000 H59B 2 -0.418000 0.185587 0.980854 21.00000 -1.50000 H59C 2 -0.375652 0.125984 0.938801 21.00000 -1.50000 AFIX 0 C60A 1 -0.321297 0.210291 0.833537 21.00000 0.02711 0.08824 = 0.03954 -0.03554 -0.00498 -0.00523 AFIX 33 H60A 2 -0.397903 0.218279 0.812312 21.00000 -1.50000 H60B 2 -0.282391 0.159139 0.837321 21.00000 -1.50000 H60C 2 -0.271094 0.242079 0.809291 21.00000 -1.50000 AFIX 0 C61A 1 -0.408526 0.307335 0.892981 21.00000 0.02813 0.05178 = 0.06027 -0.02432 -0.00753 0.00342 AFIX 33 H61A 2 -0.361823 0.341195 0.868504 21.00000 -1.50000 H61B 2 -0.421596 0.318106 0.934850 21.00000 -1.50000 H61C 2 -0.485097 0.312962 0.872297 21.00000 -1.50000 AFIX 0 PART 2 C59B 1 -0.438936 0.253165 0.944875 -21.00000 0.02916 0.06890 = 0.05870 -0.03350 -0.00043 0.00688 AFIX 33 H59D 2 -0.427633 0.299647 0.954236 -21.00000 -1.50000 H59E 2 -0.433087 0.216118 0.983565 -21.00000 -1.50000 H59F 2 -0.517332 0.259461 0.925929 -21.00000 -1.50000 AFIX 0 C60B 1 -0.353903 0.149927 0.890361 -21.00000 0.01398 0.07154 = 0.04164 -0.01629 -0.00832 -0.01701 AFIX 33 H60D 2 -0.426632 0.153320 0.866860 -21.00000 -1.50000 H60E 2 -0.357901 0.118579 0.931610 -21.00000 -1.50000 H60F 2 -0.285458 0.129010 0.867712 -21.00000 -1.50000 AFIX 0 C61B 1 -0.362251 0.275832 0.833060 -21.00000 0.05353 0.05170 = 0.04459 -0.02242 -0.02145 0.03814 AFIX 33 H61D 2 -0.437335 0.270151 0.816371 -21.00000 -1.50000 H61E 2 -0.297321 0.261046 0.805519 -21.00000 -1.50000 H61F 2 -0.365943 0.327052 0.835482 -21.00000 -1.50000 AFIX 0 PART 1 C62A 1 0.510171 0.390668 1.158393 31.00000 0.04515 0.05642 = 0.04516 -0.01627 0.00114 -0.01751 C63A 1 0.455598 0.458562 1.186043 31.00000 0.05136 0.05421 = 0.05065 -0.01906 -0.00870 -0.02406 AFIX 33 H63A 2 0.518792 0.476421 1.203899 31.00000 -1.50000 H63B 2 0.398973 0.444928 1.218751 31.00000 -1.50000 H63C 2 0.414648 0.497109 1.152897 31.00000 -1.50000 AFIX 0 C64A 1 0.608699 0.412131 1.113467 31.00000 0.06478 0.05155 = 0.05012 -0.01441 0.01243 -0.02915 AFIX 33 H64A 2 0.667371 0.428702 1.135952 31.00000 -1.50000 H64B 2 0.574478 0.451651 1.079182 31.00000 -1.50000 H64C 2 0.647201 0.369755 1.096563 31.00000 -1.50000 AFIX 0 C65A 1 0.569005 0.328349 1.211826 31.00000 0.05836 0.08685 = 0.04098 -0.01313 -0.01019 -0.03252 AFIX 33 H65A 2 0.612403 0.287844 1.194030 31.00000 -1.50000 H65B 2 0.507646 0.311150 1.239999 31.00000 -1.50000 H65C 2 0.624079 0.346743 1.235155 31.00000 -1.50000 AFIX 0 PART 2 C62B 1 0.492316 0.424947 1.133520 -31.00000 0.03956 0.06495 = 0.04975 -0.02884 -0.00580 -0.02111 C63B 1 0.447580 0.435482 1.199181 -31.00000 0.05157 0.07841 = 0.07404 -0.04375 -0.01501 -0.01938 AFIX 33 H63D 2 0.445361 0.387725 1.225967 -31.00000 -1.50000 H63E 2 0.367784 0.465361 1.195607 -31.00000 -1.50000 H63F 2 0.501300 0.460024 1.217501 -31.00000 -1.50000 AFIX 0 C64B 1 0.619395 0.379745 1.139670 -31.00000 0.04150 0.05138 = 0.05462 -0.00926 0.00246 -0.03299 AFIX 33 H64D 2 0.672335 0.407003 1.155301 -31.00000 -1.50000 H64E 2 0.646731 0.370317 1.098718 -31.00000 -1.50000 H64F 2 0.619794 0.333218 1.168895 -31.00000 -1.50000 AFIX 0 C65B 1 0.489453 0.496005 1.084273 -31.00000 0.03218 0.05751 = 0.09141 -0.01897 -0.01250 -0.01545 AFIX 33 H65D 2 0.535549 0.527403 1.099513 -31.00000 -1.50000 H65E 2 0.407260 0.521627 1.076806 -31.00000 -1.50000 H65F 2 0.523730 0.484111 1.045226 -31.00000 -1.50000 AFIX 0 PART 0 C66 1 0.240156 0.152880 1.027764 11.00000 0.02574 0.04009 = 0.02504 -0.00284 0.00398 -0.00707 C67 1 0.336512 0.048260 1.000668 11.00000 0.02445 0.03409 = 0.05669 -0.00696 0.00880 0.00111 AFIX 43 H67 2 0.365815 0.013053 0.976091 11.00000 -1.20000 AFIX 0 C68 1 0.354894 0.041323 1.062147 11.00000 0.02528 0.03125 = 0.05447 -0.00536 0.00336 0.00572 AFIX 43 H68 2 0.399987 0.000632 1.089317 11.00000 -1.20000 AFIX 0 C69 1 0.290324 0.119324 1.141036 11.00000 0.03214 0.03396 = 0.03372 -0.00041 -0.01185 -0.00083 AFIX 23 H69A 2 0.327393 0.074744 1.170726 11.00000 -1.20000 H69B 2 0.335193 0.158454 1.142919 11.00000 -1.20000 AFIX 0 C70 1 0.118345 0.112663 1.214795 11.00000 0.03966 0.03018 = 0.01309 0.00654 -0.00779 -0.00613 AFIX 43 H70 2 0.155908 0.074003 1.246592 11.00000 -1.20000 AFIX 0 C71 1 0.008346 0.149571 1.215369 11.00000 0.04499 0.03262 = 0.01755 0.00170 -0.00164 -0.00720 AFIX 43 H71 2 -0.047636 0.142202 1.247858 11.00000 -1.20000 AFIX 0 C72 1 0.090263 0.196366 1.124092 11.00000 0.03476 0.03091 = 0.02409 -0.00437 -0.01202 -0.00860 C73 1 0.226546 0.141985 0.914587 11.00000 0.03873 0.04001 = 0.03667 -0.01640 0.00208 0.00430 AFIX 33 H73A 2 0.140000 0.148144 0.912873 11.00000 -1.50000 H73B 2 0.262090 0.106194 0.889694 11.00000 -1.50000 H73C 2 0.250508 0.188912 0.897772 11.00000 -1.50000 AFIX 0 C74 1 -0.122206 0.252148 1.144365 11.00000 0.03251 0.03306 = 0.02566 -0.00656 0.00307 -0.00587 AFIX 33 H74A 2 -0.112321 0.301197 1.147910 11.00000 -1.50000 H74B 2 -0.183681 0.236632 1.173314 11.00000 -1.50000 H74C 2 -0.145661 0.252864 1.101545 11.00000 -1.50000 AFIX 0 MOLE 3 P1 5 -0.327708 0.082662 0.152373 11.00000 0.02815 0.06327 = 0.02827 -0.00107 -0.00500 -0.00115 F9 4 -0.348069 0.165261 0.113485 11.00000 0.10292 0.05099 = 0.05865 -0.00024 -0.02009 0.02132 F12 4 -0.297706 0.000468 0.191206 11.00000 0.12327 0.06618 = 0.05692 0.01954 -0.02215 -0.04196 PART 1 F10A 4 -0.458081 0.083783 0.166667 41.00000 0.02843 0.19041 = 0.08120 0.00073 -0.00412 -0.01014 F11A 4 -0.307189 0.111046 0.215938 41.00000 0.10692 0.08800 = 0.02951 -0.02306 -0.00437 0.04258 F13A 4 -0.190083 0.085665 0.136424 41.00000 0.04232 0.06139 = 0.06526 -0.00264 0.00468 -0.01321 F14A 4 -0.339120 0.058210 0.088142 41.00000 0.10776 0.06842 = 0.03591 -0.01072 -0.01918 -0.03167 PART 2 F10B 4 -0.430628 0.113119 0.196254 -41.00000 0.07323 0.16689 = 0.05973 -0.05483 0.03665 -0.03349 F11B 4 -0.233352 0.099527 0.194273 -41.00000 0.08044 0.07443 = 0.08224 0.02162 -0.05494 -0.03283 F13B 4 -0.234327 0.050440 0.106402 -41.00000 0.05571 0.05240 = 0.07170 0.01064 0.03857 0.01198 F14B 4 -0.428187 0.065402 0.112905 -41.00000 0.04010 0.17311 = 0.08314 -0.06878 -0.02385 0.00391 MOLE 4 PART 1 P2A 5 0.360290 -0.080919 0.293246 51.00000 0.02706 0.03906 = 0.03570 -0.00873 -0.00904 0.00407 F15A 4 0.483769 -0.055213 0.286546 51.00000 0.03624 0.10144 = 0.16604 0.00085 -0.02186 -0.02176 F16A 4 0.418812 -0.155724 0.274804 51.00000 0.06428 0.04684 = 0.05942 -0.00639 0.00529 0.02246 F17A 4 0.389732 -0.117053 0.365901 51.00000 0.10522 0.09147 = 0.04478 -0.00414 -0.03673 0.03181 F18A 4 0.233505 -0.105570 0.300163 51.00000 0.04338 0.06377 = 0.06898 0.00617 0.00202 -0.02125 F19A 4 0.299879 -0.006324 0.314455 51.00000 0.08410 0.05885 = 0.06582 -0.03856 -0.03031 0.02663 F20A 4 0.327836 -0.043607 0.222514 51.00000 0.07414 0.03167 = 0.02576 0.00422 0.00589 -0.00747 PART 2 P2B 5 0.348338 -0.079138 0.318626 -51.00000 0.03416 0.04745 = 0.04811 -0.00580 -0.01839 0.00217 F15B 4 0.485075 -0.099723 0.330445 -51.00000 0.04439 0.07338 = 0.04443 -0.01418 -0.01859 -0.00040 F16B 4 0.355320 -0.136699 0.269602 -51.00000 0.03391 0.07124 = 0.04740 0.00322 -0.01234 -0.00513 F17B 4 0.335084 -0.144711 0.375026 -51.00000 0.06024 0.02830 = 0.03061 -0.00914 -0.01621 -0.01384 F18B 4 0.210977 -0.057013 0.309616 -51.00000 0.06417 0.07168 = 0.06795 -0.00232 -0.01141 -0.01578 F19B 4 0.339890 -0.029224 0.373020 -51.00000 0.08482 0.06343 = 0.07752 -0.01076 0.00157 -0.01566 F20B 4 0.363542 -0.008114 0.270844 -51.00000 0.05048 0.05577 = 0.07561 0.02131 0.00780 -0.00094 PART 0 MOLE 5 C75 1 -0.026848 0.048561 0.819504 11.00000 0.03888 0.05105 = 0.03599 -0.00812 -0.00522 0.00014 AFIX 23 H75A 2 -0.093608 0.043827 0.794062 11.00000 -1.20000 H75B 2 0.042427 0.011495 0.812488 11.00000 -1.20000 AFIX 0 CL1 6 0.007949 0.137058 0.794356 11.00000 0.04678 0.06223 = 0.03880 -0.01054 -0.00312 -0.01060 CL2 6 -0.065253 0.031261 0.898361 11.00000 0.08349 0.07010 = 0.05747 -0.00487 0.03512 0.00187 MOLE 6 C76 1 0.167906 0.286118 1.257542 10.66667 0.15070 0.07209 = 0.01066 -0.00626 0.00859 -0.08747 AFIX 23 H76A 2 0.148854 0.325432 1.220047 10.66667 -1.20000 H76B 2 0.105421 0.256004 1.262206 10.66667 -1.20000 AFIX 0 CL3 6 0.308839 0.230176 1.247180 10.66667 0.06913 0.08666 = 0.05536 -0.01310 -0.02255 -0.01732 CL4 6 0.169152 0.322808 1.319770 10.66667 0.12988 0.08543 = 0.08250 -0.03913 -0.02407 -0.01403 MOLE 7 C77 1 -0.107811 0.440434 1.285308 10.66667 0.16152 0.12869 = 0.03103 -0.02148 -0.01013 -0.06763 AFIX 23 H77A 2 -0.080610 0.484148 1.260924 10.66667 -1.20000 H77B 2 -0.048472 0.416820 1.318590 10.66667 -1.20000 AFIX 0 CL5 6 -0.115720 0.384154 1.239842 10.66667 0.08658 0.10286 = 0.11039 -0.05921 -0.02862 -0.00847 CL6 6 -0.246780 0.468070 1.320160 10.66667 0.07979 0.18960 = 0.08449 -0.06010 0.02399 -0.03392 MOLE 8 C78 1 0.564530 0.360749 0.373706 10.44444 0.04658 0.03946 = 0.05483 -0.01275 -0.00168 -0.00694 AFIX 23 H78A 2 0.561891 0.412883 0.354617 10.44444 -1.20000 H78B 2 0.623545 0.330989 0.350861 10.44444 -1.20000 AFIX 0 CL7 6 0.607269 0.344075 0.453556 10.44444 0.06071 0.05999 = 0.04938 -0.02925 -0.01232 0.00412 CL8 6 0.422747 0.338077 0.367655 10.44444 0.04524 0.09746 = 0.03952 -0.01475 0.00536 -0.01727 MOLE 0 HKLF 4 REM FK95 in P-1 REM R1 = 0.0505 for 11511 Fo > 4sig(Fo) and 0.0837 for all 15694 data REM 1301 parameters refined using 414 restraints END WGHT 0.0338 19.7381 REM Highest difference peak 1.417, deepest hole -1.795, 1-sigma level 0.152 Q1 1 -0.5211 0.0806 0.8275 11.00000 0.05 1.42 Q2 1 0.0629 0.2599 1.0062 11.00000 0.05 1.25 Q3 1 0.1642 0.2187 0.5879 11.00000 0.05 1.19 Q4 1 0.0772 0.2613 1.0639 11.00000 0.05 1.13 Q5 1 0.0200 0.2355 0.5280 11.00000 0.05 1.11 Q6 1 0.6784 0.3994 0.3469 11.00000 0.05 1.11 Q7 1 0.1076 0.3761 1.2799 11.00000 0.05 1.08 Q8 1 -0.1194 0.3834 1.3100 11.00000 0.05 1.00 Q9 1 0.0605 0.3258 1.2631 11.00000 0.05 0.99 Q10 1 0.1998 0.2434 1.0587 11.00000 0.05 0.98 ; _cod_data_source_file J-Mat-Chem-C-2013-1-58.cif _cod_data_source_block fk95 _cod_depositor_comments ; The following automatic conversions were performed: data item '_symmetry_cell_setting' value 'Triclinic' was changed to 'triclinic' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_original_cell_volume 4600.1(11) _cod_database_code 7233081 loop_ _symmetry_equiv_pos_as_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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.09530(2) 0.226902(17) 0.559062(13) 0.02177(9) Uani 1 1 d . . . F1 F -0.1604(4) 0.4846(3) 0.4619(2) 0.0445(13) Uani 1 1 d . . . F2 F 0.2126(5) 0.4602(3) 0.3915(2) 0.0549(15) Uani 1 1 d . . . F3 F -0.2017(4) 0.2354(3) 0.3642(2) 0.0473(14) Uani 1 1 d . . . F4 F 0.1653(4) 0.1070(3) 0.3598(2) 0.0432(14) Uani 1 1 d . . . N1 N -0.0684(5) 0.2755(4) 0.5857(3) 0.0261(15) Uani 1 1 d . . . N2 N 0.0251(7) 0.4710(4) 0.4274(3) 0.0402(19) Uani 1 1 d . . . N3 N -0.0173(6) 0.1699(4) 0.3640(3) 0.0366(18) Uani 1 1 d . . . N4 N 0.2538(5) 0.1882(3) 0.5186(3) 0.0218(14) Uani 1 1 d . . . N5 N 0.0061(6) 0.0748(4) 0.6075(3) 0.0289(16) Uani 1 1 d . . . N6 N 0.1656(5) 0.0809(4) 0.6535(3) 0.0234(15) Uani 1 1 d . . . N7 N 0.2412(5) 0.1796(4) 0.6809(3) 0.0235(15) Uani 1 1 d . . . N8 N 0.1686(5) 0.2941(4) 0.6714(3) 0.0279(16) Uani 1 1 d . . . C1 C -0.1330(7) 0.2451(5) 0.6326(3) 0.0287(19) Uani 1 1 d . . . H1 H -0.0993 0.1988 0.6569 0.034 Uiso 1 1 calc R . . C2 C -0.2462(7) 0.2775(5) 0.6475(4) 0.033(2) Uani 1 1 d . . . H2 H -0.2883 0.2533 0.6808 0.039 Uiso 1 1 calc R . . C3 C -0.2981(7) 0.3466(5) 0.6127(4) 0.037(2) Uani 1 1 d . . . C4 C -0.2278(7) 0.3794(5) 0.5657(4) 0.032(2) Uani 1 1 d . . . H4 H -0.2589 0.4265 0.5420 0.039 Uiso 1 1 calc R . . C5 C -0.1140(7) 0.3452(5) 0.5525(3) 0.030(2) Uani 1 1 d . . . C6 C -0.0297(7) 0.3746(5) 0.5072(3) 0.0292(19) Uani 1 1 d . . . C7 C -0.0518(8) 0.4420(5) 0.4658(4) 0.034(2) Uani 1 1 d . . . C8 C 0.1324(9) 0.4301(5) 0.4305(4) 0.041(2) Uani 1 1 d . . . C9 C 0.1691(8) 0.3620(5) 0.4680(4) 0.035(2) Uani 1 1 d . . . H9 H 0.2486 0.3369 0.4668 0.041 Uiso 1 1 calc R . . C10 C 0.0851(7) 0.3308(5) 0.5082(3) 0.0276(19) Uani 1 1 d . . . C11 C 0.0338(7) 0.2084(4) 0.4775(3) 0.0227(17) Uani 1 1 d . . . C12 C -0.0778(7) 0.2313(5) 0.4494(3) 0.030(2) Uani 1 1 d . . . H12 H -0.1399 0.2602 0.4679 0.036 Uiso 1 1 calc R . . C13 C -0.0959(7) 0.2110(5) 0.3940(4) 0.036(2) Uani 1 1 d . . . C14 C 0.0865(7) 0.1501(5) 0.3907(4) 0.035(2) Uani 1 1 d . . . C15 C 0.1226(7) 0.1697(4) 0.4441(3) 0.0241(17) Uani 1 1 d . . . C16 C 0.2457(6) 0.1605(4) 0.4660(3) 0.0216(17) Uani 1 1 d . . . C17 C 0.3467(7) 0.1335(5) 0.4358(3) 0.029(2) Uani 1 1 d . . . H17 H 0.3388 0.1132 0.4002 0.035 Uiso 1 1 calc R . . C18 C 0.4611(6) 0.1351(4) 0.4564(3) 0.0270(18) Uani 1 1 d . . . C19 C 0.4663(7) 0.1679(5) 0.5077(3) 0.0293(19) Uani 1 1 d . . . H19 H 0.5406 0.1729 0.5224 0.035 Uiso 1 1 calc R . . C20 C 0.3626(7) 0.1929(4) 0.5368(3) 0.0266(18) Uani 1 1 d . . . H20 H 0.3684 0.2147 0.5717 0.032 Uiso 1 1 calc R . . C21 C -0.4243(8) 0.3822(6) 0.6274(5) 0.052(3) Uani 1 1 d . . . C22 C -0.4216(11) 0.3976(8) 0.6947(5) 0.115(6) Uani 1 1 d . . . H22A H -0.3623 0.4279 0.6968 0.173 Uiso 1 1 calc R . . H22B H -0.4008 0.3512 0.7247 0.173 Uiso 1 1 calc R . . H22C H -0.4998 0.4232 0.7047 0.173 Uiso 1 1 calc R . . C23 C -0.5080(9) 0.3301(7) 0.6239(7) 0.099(5) Uani 1 1 d . . . H23A H -0.5894 0.3537 0.6310 0.148 Uiso 1 1 calc R . . H23B H -0.4860 0.2857 0.6560 0.148 Uiso 1 1 calc R . . H23C H -0.5027 0.3174 0.5826 0.148 Uiso 1 1 calc R . . C24 C -0.4650(9) 0.4545(6) 0.5823(5) 0.070(4) Uani 1 1 d . . . H24A H -0.4105 0.4878 0.5848 0.106 Uiso 1 1 calc R . . H24B H -0.5450 0.4764 0.5934 0.106 Uiso 1 1 calc R . . H24C H -0.4656 0.4460 0.5396 0.106 Uiso 1 1 calc R . . C25 C 0.5715(7) 0.1056(5) 0.4212(4) 0.038(2) Uani 1 1 d . . . C26 C 0.5714(8) 0.1558(7) 0.3563(4) 0.073(4) Uani 1 1 d . . . H26A H 0.5027 0.1528 0.3322 0.110 Uiso 1 1 calc R . . H26B H 0.6444 0.1401 0.3343 0.110 Uiso 1 1 calc R . . H26C H 0.5673 0.2062 0.3611 0.110 Uiso 1 1 calc R . . C27 C 0.5662(9) 0.0283(7) 0.4135(7) 0.101(5) Uani 1 1 d . . . H27A H 0.5687 -0.0041 0.4546 0.151 Uiso 1 1 calc R . . H27B H 0.6341 0.0106 0.3889 0.151 Uiso 1 1 calc R . . H27C H 0.4925 0.0287 0.3919 0.151 Uiso 1 1 calc R . . C28 C 0.6841(7) 0.1050(6) 0.4562(4) 0.052(3) Uani 1 1 d . . . H28A H 0.6878 0.1548 0.4604 0.077 Uiso 1 1 calc R . . H28B H 0.7533 0.0860 0.4331 0.077 Uiso 1 1 calc R . . H28C H 0.6837 0.0737 0.4978 0.077 Uiso 1 1 calc R . . C29 C 0.0871(6) 0.1202(4) 0.6080(3) 0.0244(18) Uani 1 1 d . . . C30 C 0.0378(7) 0.0098(5) 0.6506(4) 0.033(2) Uani 1 1 d . . . H30 H -0.0027 -0.0303 0.6580 0.039 Uiso 1 1 calc R . . C31 C 0.1368(7) 0.0143(4) 0.6800(3) 0.0290(19) Uani 1 1 d . . . H31 H 0.1785 -0.0215 0.7126 0.035 Uiso 1 1 calc R . . C32 C 0.2705(7) 0.1053(4) 0.6703(3) 0.0284(19) Uani 1 1 d . . . H32A H 0.3295 0.1032 0.6364 0.034 Uiso 1 1 calc R . . H32B H 0.3066 0.0723 0.7087 0.034 Uiso 1 1 calc R . . C33 C 0.2791(7) 0.2015(5) 0.7328(3) 0.031(2) Uani 1 1 d . . . H33 H 0.3271 0.1712 0.7661 0.037 Uiso 1 1 calc R . . C34 C 0.2361(7) 0.2720(5) 0.7271(4) 0.035(2) Uani 1 1 d . . . H34 H 0.2482 0.3020 0.7552 0.042 Uiso 1 1 calc R . . C35 C 0.1739(6) 0.2365(5) 0.6422(3) 0.0261(18) Uani 1 1 d . . . C36 C -0.0972(7) 0.0897(5) 0.5652(4) 0.036(2) Uani 1 1 d . . . H36A H -0.1336 0.1415 0.5591 0.054 Uiso 1 1 calc R . . H36B H -0.1551 0.0599 0.5837 0.054 Uiso 1 1 calc R . . H36C H -0.0713 0.0776 0.5249 0.054 Uiso 1 1 calc R . . C37 C 0.1045(8) 0.3686(4) 0.6498(4) 0.036(2) Uani 1 1 d . . . H37A H 0.1258 0.3863 0.6064 0.054 Uiso 1 1 calc R . . H37B H 0.1258 0.4004 0.6760 0.054 Uiso 1 1 calc R . . H37C H 0.0190 0.3692 0.6524 0.054 Uiso 1 1 calc R . . Ir2 Ir 0.12921(2) 0.252977(17) 1.033437(13) 0.02184(9) Uani 1 1 d . . . F5 F -0.0288(4) 0.3621(3) 0.8028(2) 0.0384(12) Uani 1 1 d . . . F6 F 0.3169(4) 0.4251(3) 0.8369(2) 0.0415(12) Uani 1 1 d . . . F7 F -0.2408(4) 0.4864(3) 1.0161(2) 0.0413(13) Uani 1 1 d . . . F8 F 0.0786(4) 0.4958(3) 1.1245(2) 0.0483(14) Uani 1 1 d . . . N9 N -0.0071(5) 0.2280(3) 0.9876(3) 0.0233(14) Uani 1 1 d . . . N10 N 0.1430(6) 0.3922(4) 0.8214(3) 0.0286(16) Uani 1 1 d . . . N11 N -0.0811(6) 0.4885(4) 1.0715(3) 0.0350(17) Uani 1 1 d . . . N12 N 0.2552(5) 0.2994(4) 1.0692(3) 0.0277(16) Uani 1 1 d . B . N13 N 0.2673(5) 0.1159(4) 0.9800(3) 0.0284(16) Uani 1 1 d . . . N14 N 0.2954(5) 0.1049(4) 1.0779(3) 0.0291(16) Uani 1 1 d . . . N15 N 0.1680(5) 0.1415(4) 1.1587(3) 0.0265(15) Uani 1 1 d . . . N16 N -0.0102(5) 0.2010(4) 1.1598(3) 0.0245(15) Uani 1 1 d . . . C38 C -0.0791(6) 0.1816(4) 1.0129(3) 0.0248(18) Uani 1 1 d . . . H38 H -0.0570 0.1497 1.0518 0.030 Uiso 1 1 calc R . . C39 C -0.1838(6) 0.1781(5) 0.9849(4) 0.0297(19) Uani 1 1 d . . . H39 H -0.2313 0.1443 1.0047 0.036 Uiso 1 1 calc R . . C40 C -0.2194(7) 0.2239(5) 0.9280(3) 0.0278(19) Uani 1 1 d . A . C41 C -0.1400(6) 0.2689(4) 0.8995(3) 0.0256(18) Uani 1 1 d . . . H41 H -0.1593 0.2991 0.8596 0.031 Uiso 1 1 calc R . . C42 C -0.0336(6) 0.2701(4) 0.9284(3) 0.0229(17) Uani 1 1 d . . . C43 C 0.0578(6) 0.3130(4) 0.9034(3) 0.0255(18) Uani 1 1 d . . . C44 C 0.0599(6) 0.3552(4) 0.8440(3) 0.0251(18) Uani 1 1 d . . . C45 C 0.2313(7) 0.3858(5) 0.8614(4) 0.032(2) Uani 1 1 d . . . C46 C 0.2435(6) 0.3471(4) 0.9214(3) 0.0248(18) Uani 1 1 d . . . H46 H 0.3104 0.3458 0.9462 0.030 Uiso 1 1 calc R . . C47 C 0.1530(6) 0.3096(4) 0.9444(3) 0.0243(18) Uani 1 1 d . . . C48 C 0.0282(7) 0.3507(5) 1.0458(3) 0.0290(19) Uani 1 1 d . . . C49 C -0.0863(6) 0.3851(4) 1.0243(3) 0.0248(18) Uani 1 1 d . . . H49 H -0.1312 0.3628 1.0006 0.030 Uiso 1 1 calc R . . C50 C -0.1313(7) 0.4513(5) 1.0384(4) 0.031(2) Uani 1 1 d . . . C51 C 0.0274(7) 0.4566(5) 1.0906(4) 0.035(2) Uani 1 1 d . . . C52 C 0.0908(6) 0.3912(4) 1.0781(3) 0.0254(18) Uani 1 1 d . . . C53 C 0.2173(7) 0.3619(5) 1.0911(3) 0.0291(19) Uani 1 1 d . . . C54 C 0.2958(7) 0.3953(5) 1.1170(4) 0.042(2) Uani 1 1 d . B . H54 H 0.2662 0.4382 1.1326 0.050 Uiso 1 1 calc R . . C55 C 0.4158(7) 0.3674(6) 1.1206(4) 0.045(3) Uani 1 1 d . . . C56 C 0.4536(7) 0.3052(5) 1.0959(4) 0.042(2) Uani 1 1 d . B . H56 H 0.5359 0.2855 1.0956 0.050 Uiso 1 1 calc R . . C57 C 0.3736(7) 0.2709(5) 1.0714(4) 0.034(2) Uani 1 1 d . . . H57 H 0.4018 0.2275 1.0563 0.041 Uiso 1 1 calc R B . C58 C -0.3407(7) 0.2279(5) 0.8982(4) 0.033(2) Uani 1 1 d . . . C59A C -0.4135(10) 0.1768(8) 0.9382(6) 0.047(4) Uani 0.755(11) 1 d PU A 1 H59A H -0.4936 0.1858 0.9206 0.071 Uiso 0.755(11) 1 calc PR A 1 H59B H -0.4180 0.1856 0.9809 0.071 Uiso 0.755(11) 1 calc PR A 1 H59C H -0.3757 0.1260 0.9388 0.071 Uiso 0.755(11) 1 calc PR A 1 C60A C -0.3213(10) 0.2103(8) 0.8335(5) 0.049(4) Uani 0.755(11) 1 d PU A 1 H60A H -0.3979 0.2183 0.8123 0.073 Uiso 0.755(11) 1 calc PR A 1 H60B H -0.2824 0.1591 0.8373 0.073 Uiso 0.755(11) 1 calc PR A 1 H60C H -0.2711 0.2421 0.8093 0.073 Uiso 0.755(11) 1 calc PR A 1 C61A C -0.4085(10) 0.3073(7) 0.8930(6) 0.046(4) Uani 0.755(11) 1 d PU A 1 H61A H -0.3618 0.3412 0.8685 0.069 Uiso 0.755(11) 1 calc PR A 1 H61B H -0.4216 0.3181 0.9348 0.069 Uiso 0.755(11) 1 calc PR A 1 H61C H -0.4851 0.3130 0.8723 0.069 Uiso 0.755(11) 1 calc PR A 1 C59B C -0.439(3) 0.253(3) 0.9449(19) 0.051(10) Uani 0.245(11) 1 d PU A 2 H59D H -0.4276 0.2996 0.9542 0.077 Uiso 0.245(11) 1 calc PR A 2 H59E H -0.4331 0.2161 0.9836 0.077 Uiso 0.245(11) 1 calc PR A 2 H59F H -0.5173 0.2595 0.9259 0.077 Uiso 0.245(11) 1 calc PR A 2 C60B C -0.354(3) 0.150(2) 0.8904(17) 0.040(9) Uani 0.245(11) 1 d PU A 2 H60D H -0.4266 0.1533 0.8669 0.060 Uiso 0.245(11) 1 calc PR A 2 H60E H -0.3579 0.1186 0.9316 0.060 Uiso 0.245(11) 1 calc PR A 2 H60F H -0.2855 0.1290 0.8677 0.060 Uiso 0.245(11) 1 calc PR A 2 C61B C -0.362(3) 0.276(2) 0.8331(17) 0.054(10) Uani 0.245(11) 1 d PU A 2 H61D H -0.4373 0.2702 0.8164 0.081 Uiso 0.245(11) 1 calc PR A 2 H61E H -0.2973 0.2610 0.8055 0.081 Uiso 0.245(11) 1 calc PR A 2 H61F H -0.3659 0.3271 0.8355 0.081 Uiso 0.245(11) 1 calc PR A 2 C62A C 0.5102(15) 0.3907(10) 1.1584(7) 0.047(4) Uani 0.607(13) 1 d PDU B 1 C63A C 0.456(3) 0.4586(12) 1.1860(12) 0.049(6) Uani 0.607(13) 1 d PDU B 1 H63A H 0.5188 0.4764 1.2039 0.073 Uiso 0.607(13) 1 calc PR B 1 H63B H 0.3990 0.4449 1.2188 0.073 Uiso 0.607(13) 1 calc PR B 1 H63C H 0.4146 0.4971 1.1529 0.073 Uiso 0.607(13) 1 calc PR B 1 C64A C 0.6087(17) 0.4121(12) 1.1135(9) 0.053(5) Uani 0.607(13) 1 d PDU B 1 H64A H 0.6674 0.4287 1.1360 0.079 Uiso 0.607(13) 1 calc PR B 1 H64B H 0.5745 0.4517 1.0792 0.079 Uiso 0.607(13) 1 calc PR B 1 H64C H 0.6472 0.3698 1.0966 0.079 Uiso 0.607(13) 1 calc PR B 1 C65A C 0.5690(14) 0.3283(10) 1.2118(7) 0.059(5) Uani 0.607(13) 1 d PDU B 1 H65A H 0.6124 0.2878 1.1940 0.089 Uiso 0.607(13) 1 calc PR B 1 H65B H 0.5076 0.3111 1.2400 0.089 Uiso 0.607(13) 1 calc PR B 1 H65C H 0.6241 0.3467 1.2352 0.089 Uiso 0.607(13) 1 calc PR B 1 C62B C 0.492(2) 0.4249(15) 1.1335(12) 0.047(6) Uani 0.393(13) 1 d PDU B 2 C63B C 0.448(6) 0.435(3) 1.1992(17) 0.063(10) Uani 0.393(13) 1 d PDU B 2 H63D H 0.4454 0.3877 1.2260 0.094 Uiso 0.393(13) 1 calc PR B 2 H63E H 0.3678 0.4654 1.1956 0.094 Uiso 0.393(13) 1 calc PR B 2 H63F H 0.5013 0.4600 1.2175 0.094 Uiso 0.393(13) 1 calc PR B 2 C64B C 0.619(2) 0.3797(16) 1.1397(15) 0.046(7) Uani 0.393(13) 1 d PDU B 2 H64D H 0.6723 0.4070 1.1553 0.069 Uiso 0.393(13) 1 calc PR B 2 H64E H 0.6467 0.3703 1.0987 0.069 Uiso 0.393(13) 1 calc PR B 2 H64F H 0.6198 0.3332 1.1689 0.069 Uiso 0.393(13) 1 calc PR B 2 C65B C 0.489(2) 0.4960(14) 1.0843(12) 0.059(8) Uani 0.393(13) 1 d PDU B 2 H65D H 0.5355 0.5274 1.0995 0.088 Uiso 0.393(13) 1 calc PR B 2 H65E H 0.4073 0.5216 1.0768 0.088 Uiso 0.393(13) 1 calc PR B 2 H65F H 0.5237 0.4841 1.0452 0.088 Uiso 0.393(13) 1 calc PR B 2 C66 C 0.2402(7) 0.1529(5) 1.0278(4) 0.031(2) Uani 1 1 d . . . C67 C 0.3365(7) 0.0483(5) 1.0007(4) 0.040(2) Uani 1 1 d . . . H67 H 0.3658 0.0131 0.9761 0.048 Uiso 1 1 calc R . . C68 C 0.3549(7) 0.0413(5) 1.0621(4) 0.039(2) Uani 1 1 d . . . H68 H 0.4000 0.0006 1.0893 0.047 Uiso 1 1 calc R . . C69 C 0.2903(7) 0.1193(5) 1.1410(4) 0.035(2) Uani 1 1 d . . . H69A H 0.3274 0.0747 1.1707 0.042 Uiso 1 1 calc R . . H69B H 0.3352 0.1585 1.1429 0.042 Uiso 1 1 calc R . . C70 C 0.1183(7) 0.1127(5) 1.2148(3) 0.0291(19) Uani 1 1 d . . . H70 H 0.1559 0.0740 1.2466 0.035 Uiso 1 1 calc R . . C71 C 0.0083(7) 0.1496(5) 1.2154(3) 0.033(2) Uani 1 1 d . . . H71 H -0.0476 0.1422 1.2479 0.039 Uiso 1 1 calc R . . C72 C 0.0903(7) 0.1964(5) 1.1241(3) 0.0295(19) Uani 1 1 d . . . C73 C 0.2265(7) 0.1420(5) 0.9146(4) 0.039(2) Uani 1 1 d . . . H73A H 0.1400 0.1481 0.9129 0.058 Uiso 1 1 calc R . . H73B H 0.2621 0.1062 0.8897 0.058 Uiso 1 1 calc R . . H73C H 0.2505 0.1889 0.8978 0.058 Uiso 1 1 calc R . . C74 C -0.1222(6) 0.2521(5) 1.1444(4) 0.0304(19) Uani 1 1 d . . . H74A H -0.1123 0.3012 1.1479 0.046 Uiso 1 1 calc R . . H74B H -0.1837 0.2366 1.1733 0.046 Uiso 1 1 calc R . . H74C H -0.1457 0.2529 1.1015 0.046 Uiso 1 1 calc R . . P1 P -0.32771(19) 0.08266(16) 0.15237(11) 0.0419(6) Uani 1 1 d U . . F9 F -0.3481(6) 0.1653(3) 0.1135(3) 0.077(2) Uani 1 1 d U C . F12 F -0.2977(6) 0.0005(4) 0.1912(3) 0.083(2) Uani 1 1 d U C . F10A F -0.4581(11) 0.0838(13) 0.1667(9) 0.105(6) Uani 0.498(14) 1 d PU C 1 F11A F -0.3072(17) 0.1110(9) 0.2159(6) 0.081(6) Uani 0.498(14) 1 d PU C 1 F13A F -0.1901(10) 0.0857(8) 0.1364(7) 0.057(4) Uani 0.498(14) 1 d PU C 1 F14A F -0.3391(16) 0.0582(7) 0.0881(5) 0.068(5) Uani 0.498(14) 1 d PU C 1 F10B F -0.4306(15) 0.1131(11) 0.1963(7) 0.095(5) Uani 0.502(14) 1 d PU C 2 F11B F -0.2334(15) 0.0995(9) 0.1943(8) 0.081(6) Uani 0.502(14) 1 d PU C 2 F13B F -0.2343(12) 0.0504(7) 0.1064(7) 0.067(5) Uani 0.502(14) 1 d PU C 2 F14B F -0.4282(12) 0.0654(10) 0.1129(8) 0.095(5) Uani 0.502(14) 1 d PU C 2 P2A P 0.3603(5) -0.0809(3) 0.2932(2) 0.0349(11) Uani 0.800(7) 1 d PU D 1 F15A F 0.4838(7) -0.0552(6) 0.2865(6) 0.104(4) Uani 0.800(7) 1 d PU D 1 F16A F 0.4188(8) -0.1557(5) 0.2748(4) 0.062(3) Uani 0.800(7) 1 d PU D 1 F17A F 0.3897(10) -0.1171(6) 0.3659(4) 0.088(4) Uani 0.800(7) 1 d PU D 1 F18A F 0.2335(6) -0.1056(5) 0.3002(4) 0.060(2) Uani 0.800(7) 1 d PU D 1 F19A F 0.2999(7) -0.0063(4) 0.3145(4) 0.070(3) Uani 0.800(7) 1 d PU D 1 F20A F 0.3278(6) -0.0436(3) 0.2225(3) 0.0457(19) Uani 0.800(7) 1 d PU D 1 P2B P 0.348(2) -0.0791(15) 0.3186(10) 0.045(5) Uani 0.200(7) 1 d PU D 2 F15B F 0.485(3) -0.100(2) 0.3304(15) 0.055(7) Uani 0.200(7) 1 d PU D 2 F16B F 0.355(3) -0.137(2) 0.2696(15) 0.053(8) Uani 0.200(7) 1 d PU D 2 F17B F 0.335(3) -0.1447(17) 0.3750(15) 0.038(7) Uani 0.200(7) 1 d PU D 2 F18B F 0.211(3) -0.057(2) 0.3096(17) 0.069(9) Uani 0.200(7) 1 d PU D 2 F19B F 0.340(3) -0.0292(18) 0.3730(16) 0.076(8) Uani 0.200(7) 1 d PU D 2 F20B F 0.364(3) -0.0081(18) 0.2708(16) 0.067(8) Uani 0.200(7) 1 d PU D 2 C75 C -0.0268(8) 0.0486(5) 0.8195(4) 0.043(2) Uani 1 1 d . . . H75A H -0.0936 0.0438 0.7941 0.052 Uiso 1 1 calc R . . H75B H 0.0424 0.0115 0.8125 0.052 Uiso 1 1 calc R . . Cl1 Cl 0.0079(2) 0.13706(15) 0.79436(11) 0.0491(6) Uani 1 1 d . . . Cl2 Cl -0.0653(3) 0.03126(17) 0.89836(13) 0.0744(9) Uani 1 1 d . . . C76 C 0.1679(16) 0.2861(9) 1.2575(6) 0.069(6) Uani 0.67 1 d P . . H76A H 0.1489 0.3254 1.2200 0.083 Uiso 0.67 1 calc PR . . H76B H 0.1054 0.2560 1.2622 0.083 Uiso 0.67 1 calc PR . . Cl3 Cl 0.3088(4) 0.2302(3) 1.24718(19) 0.0697(13) Uani 0.67 1 d P . . Cl4 Cl 0.1692(5) 0.3228(3) 1.3198(2) 0.0963(17) Uani 0.67 1 d P . . C77 C -0.1078(19) 0.4404(12) 1.2853(7) 0.101(8) Uani 0.67 1 d P . . H77A H -0.0806 0.4841 1.2609 0.121 Uiso 0.67 1 calc PR . . H77B H -0.0485 0.4168 1.3186 0.121 Uiso 0.67 1 calc PR . . Cl5 Cl -0.1157(4) 0.3842(3) 1.2398(3) 0.0950(18) Uani 0.67 1 d P . . Cl6 Cl -0.2468(5) 0.4681(4) 1.3202(3) 0.113(2) Uani 0.67 1 d P . . C78 C 0.5645(17) 0.3607(12) 0.3737(10) 0.047(6) Uani 0.44 1 d P . . H78A H 0.5619 0.4129 0.3546 0.056 Uiso 0.44 1 calc PR . . H78B H 0.6235 0.3310 0.3509 0.056 Uiso 0.44 1 calc PR . . Cl7 Cl 0.6073(5) 0.3441(3) 0.4536(3) 0.0558(16) Uani 0.44 1 d P . . Cl8 Cl 0.4227(5) 0.3381(4) 0.3677(2) 0.0602(17) Uani 0.44 1 d 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 0.02821(18) 0.0239(2) 0.01420(16) -0.00662(13) -0.00016(12) -0.00412(14) F1 0.066(3) 0.028(3) 0.030(3) 0.005(2) 0.001(2) 0.003(3) F2 0.078(4) 0.046(4) 0.043(3) -0.003(3) 0.023(3) -0.026(3) F3 0.029(3) 0.081(4) 0.032(3) -0.018(3) -0.011(2) -0.003(3) F4 0.033(3) 0.069(4) 0.039(3) -0.039(3) 0.000(2) -0.006(2) N1 0.035(4) 0.022(4) 0.020(3) -0.008(3) 0.004(3) -0.001(3) N2 0.057(5) 0.037(5) 0.027(4) -0.004(3) 0.005(4) -0.014(4) N3 0.033(4) 0.059(6) 0.023(4) -0.017(4) -0.004(3) -0.010(4) N4 0.033(4) 0.018(4) 0.014(3) -0.003(3) 0.001(3) -0.005(3) N5 0.035(4) 0.026(4) 0.027(4) -0.009(3) -0.003(3) -0.004(3) N6 0.026(3) 0.023(4) 0.021(3) -0.007(3) 0.001(3) -0.001(3) N7 0.022(3) 0.031(4) 0.018(3) -0.008(3) -0.001(2) -0.001(3) N8 0.034(4) 0.030(4) 0.026(4) -0.020(3) 0.002(3) -0.006(3) C1 0.036(5) 0.026(5) 0.022(4) -0.004(4) 0.002(3) -0.001(4) C2 0.041(5) 0.028(5) 0.030(5) -0.011(4) 0.004(4) -0.001(4) C3 0.033(5) 0.035(6) 0.042(5) -0.010(4) 0.008(4) -0.004(4) C4 0.028(5) 0.036(6) 0.029(5) -0.002(4) -0.001(3) 0.002(4) C5 0.044(5) 0.026(5) 0.018(4) -0.008(4) -0.007(3) -0.001(4) C6 0.043(5) 0.027(5) 0.017(4) -0.005(4) 0.000(3) -0.003(4) C7 0.049(5) 0.031(6) 0.022(4) -0.004(4) 0.002(4) -0.006(4) C8 0.065(7) 0.041(6) 0.027(5) -0.008(4) 0.009(4) -0.034(5) C9 0.047(5) 0.030(6) 0.031(5) -0.009(4) 0.011(4) -0.016(4) C10 0.031(4) 0.033(5) 0.018(4) -0.010(4) -0.002(3) -0.001(4) C11 0.040(5) 0.016(5) 0.013(4) 0.003(3) -0.001(3) -0.016(4) C12 0.030(4) 0.036(6) 0.024(4) -0.011(4) -0.002(3) -0.003(4) C13 0.031(5) 0.055(7) 0.023(4) -0.005(4) -0.004(4) -0.011(4) C14 0.037(5) 0.055(7) 0.021(4) -0.023(4) 0.001(4) -0.009(4) C15 0.035(4) 0.020(5) 0.017(4) -0.002(3) -0.002(3) -0.006(4) C16 0.030(4) 0.021(5) 0.014(4) -0.007(3) -0.001(3) -0.002(3) C17 0.041(5) 0.035(6) 0.015(4) -0.015(4) -0.003(3) -0.006(4) C18 0.024(4) 0.030(5) 0.027(4) -0.008(4) 0.003(3) -0.005(4) C19 0.029(4) 0.039(6) 0.023(4) -0.012(4) -0.004(3) -0.006(4) C20 0.040(5) 0.026(5) 0.017(4) -0.009(3) -0.002(3) -0.009(4) C21 0.035(5) 0.045(7) 0.067(7) -0.007(5) 0.020(5) 0.007(5) C22 0.113(11) 0.141(14) 0.053(8) -0.023(8) 0.032(7) 0.071(10) C23 0.039(7) 0.055(9) 0.186(15) 0.004(9) 0.021(8) -0.002(6) C24 0.050(7) 0.047(8) 0.092(9) 0.012(6) 0.012(6) 0.016(5) C25 0.023(4) 0.055(7) 0.040(5) -0.024(5) 0.001(4) 0.000(4) C26 0.041(6) 0.137(12) 0.030(6) -0.011(7) 0.012(4) 0.008(6) C27 0.046(7) 0.099(12) 0.183(15) -0.101(11) 0.029(8) -0.002(7) C28 0.030(5) 0.086(9) 0.040(6) -0.024(6) 0.004(4) -0.003(5) C29 0.024(4) 0.034(5) 0.016(4) -0.017(4) 0.000(3) 0.007(4) C30 0.047(5) 0.024(5) 0.026(4) -0.003(4) 0.002(4) -0.006(4) C31 0.046(5) 0.020(5) 0.021(4) -0.005(3) 0.001(4) -0.003(4) C32 0.039(5) 0.024(5) 0.018(4) -0.003(3) -0.006(3) 0.004(4) C33 0.031(5) 0.043(6) 0.020(4) -0.008(4) -0.005(3) -0.007(4) C34 0.044(5) 0.043(6) 0.025(5) -0.018(4) 0.002(4) -0.013(4) C35 0.026(4) 0.031(5) 0.024(4) -0.011(4) -0.001(3) -0.005(4) C36 0.048(5) 0.034(6) 0.027(5) -0.002(4) -0.007(4) -0.016(4) C37 0.060(6) 0.025(5) 0.027(5) -0.015(4) 0.002(4) -0.006(4) Ir2 0.02122(17) 0.0231(2) 0.01964(17) -0.00384(13) -0.00283(12) -0.00032(13) F5 0.039(3) 0.050(4) 0.024(3) 0.000(2) -0.004(2) -0.011(2) F6 0.036(3) 0.047(4) 0.039(3) 0.001(2) 0.005(2) -0.014(2) F7 0.032(3) 0.037(3) 0.046(3) -0.003(2) 0.002(2) 0.009(2) F8 0.055(3) 0.047(4) 0.048(3) -0.025(3) 0.001(2) -0.005(3) N9 0.031(4) 0.021(4) 0.018(3) -0.005(3) 0.003(3) -0.004(3) N10 0.037(4) 0.028(4) 0.017(3) -0.003(3) 0.004(3) 0.000(3) N11 0.037(4) 0.024(4) 0.041(4) -0.007(3) 0.006(3) 0.003(3) N12 0.031(4) 0.029(4) 0.023(4) -0.004(3) -0.003(3) -0.003(3) N13 0.029(4) 0.020(4) 0.030(4) -0.006(3) 0.001(3) 0.012(3) N14 0.020(3) 0.027(4) 0.036(4) -0.004(3) -0.005(3) 0.005(3) N15 0.028(4) 0.031(4) 0.021(3) -0.007(3) -0.006(3) -0.004(3) N16 0.026(3) 0.027(4) 0.018(3) -0.002(3) -0.003(3) -0.002(3) C38 0.031(4) 0.017(5) 0.023(4) 0.000(3) -0.003(3) 0.000(3) C39 0.026(4) 0.036(6) 0.029(5) -0.011(4) -0.001(3) -0.005(4) C40 0.031(4) 0.028(5) 0.024(4) -0.010(4) -0.006(3) 0.001(4) C41 0.022(4) 0.031(5) 0.023(4) -0.011(4) 0.000(3) 0.004(4) C42 0.025(4) 0.021(5) 0.017(4) -0.001(3) 0.000(3) 0.006(3) C43 0.030(4) 0.023(5) 0.020(4) -0.004(3) 0.005(3) 0.001(4) C44 0.021(4) 0.030(5) 0.022(4) -0.007(4) -0.001(3) 0.002(4) C45 0.031(5) 0.033(6) 0.037(5) -0.015(4) 0.015(4) -0.012(4) C46 0.021(4) 0.026(5) 0.025(4) -0.003(4) -0.001(3) 0.001(3) C47 0.027(4) 0.022(5) 0.024(4) -0.013(4) -0.002(3) 0.003(3) C48 0.038(5) 0.031(5) 0.015(4) -0.002(3) 0.009(3) -0.004(4) C49 0.025(4) 0.027(5) 0.017(4) 0.000(3) 0.003(3) 0.004(3) C50 0.031(5) 0.030(5) 0.025(4) 0.005(4) 0.006(3) 0.002(4) C51 0.041(5) 0.035(6) 0.027(5) -0.012(4) 0.005(4) -0.001(4) C52 0.031(4) 0.025(5) 0.019(4) -0.004(3) 0.005(3) -0.004(4) C53 0.036(5) 0.031(5) 0.020(4) -0.007(4) -0.006(3) -0.004(4) C54 0.040(5) 0.047(7) 0.046(6) -0.025(5) 0.005(4) -0.012(5) C55 0.032(5) 0.066(8) 0.044(6) -0.021(5) 0.008(4) -0.016(5) C56 0.023(4) 0.059(7) 0.045(6) -0.018(5) -0.002(4) -0.003(4) C57 0.034(5) 0.037(6) 0.028(5) -0.005(4) -0.010(4) 0.001(4) C58 0.029(5) 0.040(6) 0.027(5) -0.013(4) -0.007(3) 0.006(4) C59A 0.034(7) 0.064(10) 0.043(7) -0.004(7) -0.014(5) -0.011(6) C60A 0.027(6) 0.088(12) 0.040(7) -0.036(7) -0.005(5) -0.005(6) C61A 0.028(6) 0.052(9) 0.060(9) -0.024(7) -0.008(6) 0.003(6) C59B 0.029(17) 0.07(2) 0.06(2) -0.033(18) 0.000(15) 0.007(16) C60B 0.014(14) 0.07(2) 0.042(18) -0.016(16) -0.008(13) -0.017(15) C61B 0.054(19) 0.05(2) 0.045(18) -0.022(17) -0.021(15) 0.038(17) C62A 0.045(9) 0.056(12) 0.045(10) -0.016(8) 0.001(8) -0.018(8) C63A 0.051(11) 0.054(15) 0.051(11) -0.019(10) -0.009(9) -0.024(12) C64A 0.065(11) 0.052(14) 0.050(13) -0.014(9) 0.012(9) -0.029(10) C65A 0.058(11) 0.087(15) 0.041(10) -0.013(9) -0.010(8) -0.033(10) C62B 0.040(10) 0.065(14) 0.050(13) -0.029(11) -0.006(10) -0.021(11) C63B 0.052(16) 0.08(2) 0.074(19) -0.044(17) -0.015(16) -0.02(2) C64B 0.041(13) 0.051(18) 0.055(17) -0.009(13) 0.002(12) -0.033(13) C65B 0.032(13) 0.058(19) 0.09(2) -0.019(15) -0.013(12) -0.015(12) C66 0.026(4) 0.040(6) 0.025(4) -0.003(4) 0.004(3) -0.007(4) C67 0.024(5) 0.034(6) 0.057(6) -0.007(5) 0.009(4) 0.001(4) C68 0.025(5) 0.031(6) 0.054(6) -0.005(5) 0.003(4) 0.006(4) C69 0.032(5) 0.034(6) 0.034(5) 0.000(4) -0.012(4) -0.001(4) C70 0.040(5) 0.030(5) 0.013(4) 0.007(3) -0.008(3) -0.006(4) C71 0.045(5) 0.033(6) 0.018(4) 0.002(4) -0.002(4) -0.007(4) C72 0.035(5) 0.031(5) 0.024(4) -0.004(4) -0.012(4) -0.009(4) C73 0.039(5) 0.040(6) 0.037(5) -0.016(4) 0.002(4) 0.004(4) C74 0.033(5) 0.033(5) 0.026(4) -0.007(4) 0.003(3) -0.006(4) P1 0.0282(12) 0.0633(19) 0.0283(12) -0.0011(12) -0.0050(9) -0.0012(12) F9 0.103(5) 0.051(4) 0.059(4) 0.000(3) -0.020(3) 0.021(4) F12 0.123(6) 0.066(5) 0.057(4) 0.020(3) -0.022(4) -0.042(4) F10A 0.028(7) 0.190(17) 0.081(12) 0.001(12) -0.004(7) -0.010(9) F11A 0.107(13) 0.088(10) 0.030(7) -0.023(6) -0.004(7) 0.043(10) F13A 0.042(7) 0.061(9) 0.065(9) -0.003(7) 0.005(6) -0.013(6) F14A 0.108(13) 0.068(9) 0.036(7) -0.011(6) -0.019(7) -0.032(9) F10B 0.073(10) 0.167(14) 0.060(9) -0.055(9) 0.037(8) -0.033(9) F11B 0.080(11) 0.074(10) 0.082(12) 0.022(9) -0.055(9) -0.033(9) F13B 0.056(9) 0.052(9) 0.072(9) 0.011(7) 0.039(7) 0.012(7) F14B 0.040(8) 0.173(14) 0.083(11) -0.069(10) -0.024(7) 0.004(8) P2A 0.0271(19) 0.039(2) 0.036(3) -0.009(2) -0.009(2) 0.0041(15) F15A 0.036(5) 0.101(8) 0.166(10) 0.001(7) -0.022(5) -0.022(5) F16A 0.064(6) 0.047(5) 0.059(5) -0.006(4) 0.005(5) 0.022(4) F17A 0.105(9) 0.091(9) 0.045(5) -0.004(6) -0.037(6) 0.032(6) F18A 0.043(4) 0.064(6) 0.069(5) 0.006(5) 0.002(4) -0.021(4) F19A 0.084(6) 0.059(6) 0.066(6) -0.039(4) -0.030(4) 0.027(4) F20A 0.074(5) 0.032(4) 0.026(3) 0.004(3) 0.006(3) -0.007(3) P2B 0.034(8) 0.047(8) 0.048(10) -0.006(9) -0.018(9) 0.002(6) F15B 0.044(13) 0.073(16) 0.044(14) -0.014(12) -0.019(12) 0.000(13) F16B 0.034(14) 0.071(17) 0.047(14) 0.003(14) -0.012(13) -0.005(14) F17B 0.060(18) 0.028(16) 0.031(14) -0.009(11) -0.016(13) -0.014(12) F18B 0.064(16) 0.072(19) 0.068(16) -0.002(16) -0.011(13) -0.016(16) F19B 0.085(17) 0.063(17) 0.078(17) -0.011(15) 0.002(14) -0.016(14) F20B 0.050(13) 0.056(14) 0.076(15) 0.021(13) 0.008(12) -0.001(12) C75 0.039(5) 0.051(7) 0.036(5) -0.008(5) -0.005(4) 0.000(5) Cl1 0.0468(14) 0.0622(18) 0.0388(13) -0.0105(12) -0.0031(10) -0.0106(12) Cl2 0.083(2) 0.070(2) 0.0575(18) -0.0049(15) 0.0351(15) 0.0019(16) C76 0.151(17) 0.072(13) 0.011(7) -0.006(7) 0.009(8) -0.087(12) Cl3 0.069(3) 0.087(4) 0.055(3) -0.013(2) -0.023(2) -0.017(2) Cl4 0.130(4) 0.085(4) 0.082(4) -0.039(3) -0.024(3) -0.014(3) C77 0.16(2) 0.13(2) 0.031(10) -0.021(11) -0.010(11) -0.068(16) Cl5 0.087(3) 0.103(5) 0.110(4) -0.059(4) -0.029(3) -0.008(3) Cl6 0.080(4) 0.190(7) 0.084(4) -0.060(4) 0.024(3) -0.034(4) C78 0.047(13) 0.039(15) 0.055(14) -0.013(11) -0.002(10) -0.007(10) Cl7 0.061(3) 0.060(4) 0.049(3) -0.029(3) -0.012(3) 0.004(3) Cl8 0.045(3) 0.097(5) 0.040(3) -0.015(3) 0.005(2) -0.017(3) 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' F F 0.0171 0.0103 '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 C10 Ir1 N1 79.4(3) . . C10 Ir1 C11 83.1(3) . . N1 Ir1 C11 94.4(3) . . C10 Ir1 N4 93.3(3) . . N1 Ir1 N4 171.0(2) . . C11 Ir1 N4 79.5(3) . . C10 Ir1 C29 173.8(3) . . N1 Ir1 C29 96.4(3) . . C11 Ir1 C29 92.8(3) . . N4 Ir1 C29 90.5(2) . . C10 Ir1 C35 100.5(3) . . N1 Ir1 C35 91.3(3) . . C11 Ir1 C35 173.8(3) . . N4 Ir1 C35 95.1(2) . . C29 Ir1 C35 84.1(3) . . C1 N1 C5 118.5(6) . . C1 N1 Ir1 124.9(5) . . C5 N1 Ir1 116.6(5) . . C7 N2 C8 114.0(8) . . C14 N3 C13 113.9(7) . . C20 N4 C16 117.6(6) . . C20 N4 Ir1 125.6(5) . . C16 N4 Ir1 116.6(5) . . C29 N5 C30 110.8(6) . . C29 N5 C36 126.0(7) . . C30 N5 C36 123.0(7) . . C29 N6 C31 112.5(7) . . C29 N6 C32 123.7(7) . . C31 N6 C32 123.7(6) . . C35 N7 C33 111.0(7) . . C35 N7 C32 125.1(6) . . C33 N7 C32 123.9(6) . . C35 N8 C34 110.2(7) . . C35 N8 C37 126.7(6) . . C34 N8 C37 123.1(6) . . N1 C1 C2 123.7(8) . . N1 C1 H1 118.2 . . C2 C1 H1 118.2 . . C1 C2 C3 119.5(8) . . C1 C2 H2 120.2 . . C3 C2 H2 120.2 . . C4 C3 C2 116.3(7) . . C4 C3 C21 123.5(8) . . C2 C3 C21 120.2(8) . . C5 C4 C3 122.4(8) . . C5 C4 H4 118.8 . . C3 C4 H4 118.8 . . N1 C5 C4 119.4(7) . . N1 C5 C6 112.7(7) . . C4 C5 C6 127.9(8) . . C7 C6 C10 118.5(8) . . C7 C6 C5 125.7(7) . . C10 C6 C5 115.8(7) . . N2 C7 F1 113.0(8) . . N2 C7 C6 126.4(8) . . F1 C7 C6 120.7(7) . . N2 C8 F2 114.3(8) . . N2 C8 C9 127.2(8) . . F2 C8 C9 118.5(9) . . C8 C9 C10 118.2(8) . . C8 C9 H9 120.9 . . C10 C9 H9 120.9 . . C9 C10 C6 115.7(8) . . C9 C10 Ir1 130.1(6) . . C6 C10 Ir1 113.7(6) . . C12 C11 C15 116.4(6) . . C12 C11 Ir1 130.2(6) . . C15 C11 Ir1 113.3(5) . . C13 C12 C11 118.5(7) . . C13 C12 H12 120.8 . . C11 C12 H12 120.8 . . N3 C13 F3 113.9(7) . . N3 C13 C12 126.5(7) . . F3 C13 C12 119.6(7) . . N3 C14 F4 113.0(6) . . N3 C14 C15 127.3(7) . . F4 C14 C15 119.7(7) . . C14 C15 C11 117.0(7) . . C14 C15 C16 126.5(7) . . C11 C15 C16 116.3(6) . . N4 C16 C17 120.8(6) . . N4 C16 C15 113.1(6) . . C17 C16 C15 125.9(6) . . C16 C17 C18 121.7(7) . . C16 C17 H17 119.1 . . C18 C17 H17 119.1 . . C19 C18 C17 116.2(7) . . C19 C18 C25 123.3(7) . . C17 C18 C25 120.5(7) . . C20 C19 C18 119.6(7) . . C20 C19 H19 120.2 . . C18 C19 H19 120.2 . . N4 C20 C19 123.9(7) . . N4 C20 H20 118.0 . . C19 C20 H20 118.0 . . C23 C21 C24 110.0(9) . . C23 C21 C3 109.1(9) . . C24 C21 C3 111.4(8) . . C23 C21 C22 110.7(10) . . C24 C21 C22 108.4(10) . . C3 C21 C22 107.1(8) . . C21 C22 H22A 109.5 . . C21 C22 H22B 109.5 . . H22A C22 H22B 109.5 . . C21 C22 H22C 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 109.5 . . C21 C23 H23A 109.5 . . C21 C23 H23B 109.5 . . H23A C23 H23B 109.5 . . C21 C23 H23C 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . C21 C24 H24A 109.5 . . C21 C24 H24B 109.5 . . H24A C24 H24B 109.5 . . C21 C24 H24C 109.5 . . H24A C24 H24C 109.5 . . H24B C24 H24C 109.5 . . C28 C25 C27 109.8(8) . . C28 C25 C18 110.8(7) . . C27 C25 C18 109.5(8) . . C28 C25 C26 109.3(8) . . C27 C25 C26 109.3(9) . . C18 C25 C26 108.2(7) . . C25 C26 H26A 109.5 . . C25 C26 H26B 109.5 . . H26A C26 H26B 109.5 . . C25 C26 H26C 109.5 . . H26A C26 H26C 109.5 . . H26B C26 H26C 109.5 . . C25 C27 H27A 109.5 . . C25 C27 H27B 109.5 . . H27A C27 H27B 109.5 . . C25 C27 H27C 109.5 . . H27A C27 H27C 109.5 . . H27B C27 H27C 109.5 . . C25 C28 H28A 109.5 . . C25 C28 H28B 109.5 . . H28A C28 H28B 109.5 . . C25 C28 H28C 109.5 . . H28A C28 H28C 109.5 . . H28B C28 H28C 109.5 . . N6 C29 N5 102.9(7) . . N6 C29 Ir1 124.2(6) . . N5 C29 Ir1 132.7(5) . . C31 C30 N5 107.1(8) . . C31 C30 H30 126.4 . . N5 C30 H30 126.4 . . C30 C31 N6 106.6(7) . . C30 C31 H31 126.7 . . N6 C31 H31 126.7 . . N6 C32 N7 111.1(6) . . N6 C32 H32A 109.4 . . N7 C32 H32A 109.4 . . N6 C32 H32B 109.4 . . N7 C32 H32B 109.4 . . H32A C32 H32B 108.0 . . C34 C33 N7 107.5(7) . . C34 C33 H33 126.2 . . N7 C33 H33 126.2 . . C33 C34 N8 106.9(7) . . C33 C34 H34 126.6 . . N8 C34 H34 126.6 . . N7 C35 N8 104.4(6) . . N7 C35 Ir1 123.5(6) . . N8 C35 Ir1 132.1(6) . . N5 C36 H36A 109.5 . . N5 C36 H36B 109.5 . . H36A C36 H36B 109.5 . . N5 C36 H36C 109.5 . . H36A C36 H36C 109.5 . . H36B C36 H36C 109.5 . . N8 C37 H37A 109.5 . . N8 C37 H37B 109.5 . . H37A C37 H37B 109.5 . . N8 C37 H37C 109.5 . . H37A C37 H37C 109.5 . . H37B C37 H37C 109.5 . . C47 Ir2 C48 84.4(3) . . C47 Ir2 N9 80.1(3) . . C48 Ir2 N9 92.2(3) . . C47 Ir2 N12 91.4(3) . . C48 Ir2 N12 79.0(3) . . N9 Ir2 N12 168.4(3) . . C47 Ir2 C66 98.6(3) . . C48 Ir2 C66 175.2(3) . . N9 Ir2 C66 92.0(3) . . N12 Ir2 C66 97.1(3) . . C47 Ir2 C72 175.6(3) . . C48 Ir2 C72 93.3(3) . . N9 Ir2 C72 96.2(3) . . N12 Ir2 C72 91.9(3) . . C66 Ir2 C72 83.9(3) . . C38 N9 C42 118.6(6) . . C38 N9 Ir2 125.6(5) . . C42 N9 Ir2 115.3(5) . . C44 N10 C45 113.9(7) . . C51 N11 C50 113.7(7) . . C53 N12 C57 118.5(7) . . C53 N12 Ir2 118.1(5) . . C57 N12 Ir2 123.4(5) . . C66 N13 C67 111.3(7) . . C66 N13 C73 126.2(6) . . C67 N13 C73 122.5(7) . . C66 N14 C68 112.2(7) . . C66 N14 C69 123.6(7) . . C68 N14 C69 124.2(7) . . C72 N15 C70 111.4(6) . . C72 N15 C69 123.9(7) . . C70 N15 C69 124.5(6) . . C72 N16 C71 110.2(6) . . C72 N16 C74 126.9(6) . . C71 N16 C74 122.9(6) . . N9 C38 C39 123.2(7) . . N9 C38 H38 118.4 . . C39 C38 H38 118.4 . . C38 C39 C40 120.2(8) . . C38 C39 H39 119.9 . . C40 C39 H39 119.9 . . C39 C40 C41 116.5(7) . . C39 C40 C58 122.3(8) . . C41 C40 C58 121.1(7) . . C42 C41 C40 121.9(7) . . C42 C41 H41 119.1 . . C40 C41 H41 119.1 . . N9 C42 C41 119.2(7) . . N9 C42 C43 113.4(6) . . C41 C42 C43 127.4(7) . . C44 C43 C47 117.5(7) . . C44 C43 C42 126.2(7) . . C47 C43 C42 116.3(7) . . N10 C44 F5 113.2(7) . . N10 C44 C43 126.0(7) . . F5 C44 C43 120.8(7) . . N10 C45 C46 127.9(8) . . N10 C45 F6 113.0(7) . . C46 C45 F6 119.1(7) . . C45 C46 C47 116.8(7) . . C45 C46 H46 121.6 . . C47 C46 H46 121.6 . . C46 C47 C43 117.8(7) . . C46 C47 Ir2 129.2(5) . . C43 C47 Ir2 112.9(6) . . C49 C48 C52 116.3(7) . . C49 C48 Ir2 130.5(6) . . C52 C48 Ir2 113.1(5) . . C50 C49 C48 118.1(8) . . C50 C49 H49 120.9 . . C48 C49 H49 120.9 . . N11 C50 F7 113.3(7) . . N11 C50 C49 128.0(7) . . F7 C50 C49 118.7(8) . . N11 C51 F8 113.0(7) . . N11 C51 C52 126.8(8) . . F8 C51 C52 120.1(7) . . C51 C52 C48 116.8(7) . . C51 C52 C53 126.3(7) . . C48 C52 C53 116.8(7) . . N12 C53 C54 121.5(7) . . N12 C53 C52 112.2(6) . . C54 C53 C52 126.0(8) . . C55 C54 C53 121.4(8) . . C55 C54 H54 119.3 . . C53 C54 H54 119.3 . . C54 C55 C56 116.3(8) . . C54 C55 C62A 126.7(10) . . C56 C55 C62A 116.3(9) . . C54 C55 C62B 112.7(11) . . C56 C55 C62B 128.2(11) . . C55 C56 C57 121.8(8) . . C55 C56 H56 119.1 . . C57 C56 H56 119.1 . . N12 C57 C56 120.4(8) . . N12 C57 H57 119.8 . . C56 C57 H57 119.8 . . C60A C58 C59A 110.7(9) . . C60A C58 C61B 48.3(14) . . C59A C58 C61B 131.7(18) . . C60A C58 C40 109.0(7) . . C59A C58 C40 112.1(7) . . C61B C58 C40 115.9(17) . . C60A C58 C61A 109.9(9) . . C59A C58 C61A 108.3(8) . . C61B C58 C61A 62.1(15) . . C40 C58 C61A 106.7(7) . . C60A C58 C60B 62.4(14) . . C59A C58 C60B 52.5(14) . . C61B C58 C60B 105(2) . . C40 C58 C60B 109.5(13) . . C61A C58 C60B 143.4(13) . . C60A C58 C59B 143.4(15) . . C59A C58 C59B 56.4(18) . . C61B C58 C59B 111(2) . . C40 C58 C59B 107.5(14) . . C61A C58 C59B 55.4(18) . . C60B C58 C59B 108(2) . . C58 C59A H59A 109.5 . . C58 C59A H59B 109.5 . . H59A C59A H59B 109.5 . . C58 C59A H59C 109.5 . . H59A C59A H59C 109.5 . . H59B C59A H59C 109.5 . . C58 C60A H60A 109.5 . . C58 C60A H60B 109.5 . . H60A C60A H60B 109.5 . . C58 C60A H60C 109.5 . . H60A C60A H60C 109.5 . . H60B C60A H60C 109.5 . . C58 C61A H61A 109.5 . . C58 C61A H61B 109.5 . . H61A C61A H61B 109.5 . . C58 C61A H61C 109.5 . . H61A C61A H61C 109.5 . . H61B C61A H61C 109.5 . . C58 C59B H59D 109.5 . . C58 C59B H59E 109.5 . . H59D C59B H59E 109.5 . . C58 C59B H59F 109.5 . . H59D C59B H59F 109.5 . . H59E C59B H59F 109.5 . . C58 C60B H60D 109.5 . . C58 C60B H60E 109.5 . . H60D C60B H60E 109.5 . . C58 C60B H60F 109.5 . . H60D C60B H60F 109.5 . . H60E C60B H60F 109.5 . . C58 C61B H61D 109.5 . . C58 C61B H61E 109.5 . . H61D C61B H61E 109.5 . . C58 C61B H61F 109.5 . . H61D C61B H61F 109.5 . . H61E C61B H61F 109.5 . . C64A C62A C65A 107.4(15) . . C64A C62A C63A 107.5(19) . . C65A C62A C63A 109.2(17) . . C64A C62A C55 108.2(14) . . C65A C62A C55 113.1(13) . . C63A C62A C55 111.3(19) . . C62A C63A H63A 109.5 . . C62A C63A H63B 109.5 . . H63A C63A H63B 109.5 . . C62A C63A H63C 109.5 . . H63A C63A H63C 109.5 . . H63B C63A H63C 109.5 . . C62A C64A H64A 109.5 . . C62A C64A H64B 109.5 . . H64A C64A H64B 109.5 . . C62A C64A H64C 109.5 . . H64A C64A H64C 109.5 . . H64B C64A H64C 109.5 . . C62A C65A H65A 109.5 . . C62A C65A H65B 109.5 . . H65A C65A H65B 109.5 . . C62A C65A H65C 109.5 . . H65A C65A H65C 109.5 . . H65B C65A H65C 109.5 . . C65B C62B C64B 110(2) . . C65B C62B C63B 115(3) . . C64B C62B C63B 109(3) . . C65B C62B C55 118.3(18) . . C64B C62B C55 103(2) . . C63B C62B C55 101(3) . . C62B C63B H63D 109.5 . . C62B C63B H63E 109.5 . . H63D C63B H63E 109.5 . . C62B C63B H63F 109.5 . . H63D C63B H63F 109.5 . . H63E C63B H63F 109.5 . . C62B C64B H64D 109.5 . . C62B C64B H64E 109.5 . . H64D C64B H64E 109.5 . . C62B C64B H64F 109.5 . . H64D C64B H64F 109.5 . . H64E C64B H64F 109.5 . . C62B C65B H65D 109.5 . . C62B C65B H65E 109.5 . . H65D C65B H65E 109.5 . . C62B C65B H65F 109.5 . . H65D C65B H65F 109.5 . . H65E C65B H65F 109.5 . . N14 C66 N13 102.9(7) . . N14 C66 Ir2 124.0(6) . . N13 C66 Ir2 132.9(6) . . C68 C67 N13 107.2(8) . . C68 C67 H67 126.4 . . N13 C67 H67 126.4 . . C67 C68 N14 106.4(8) . . C67 C68 H68 126.8 . . N14 C68 H68 126.8 . . N15 C69 N14 110.2(6) . . N15 C69 H69A 109.6 . . N14 C69 H69A 109.6 . . N15 C69 H69B 109.6 . . N14 C69 H69B 109.6 . . H69A C69 H69B 108.1 . . C71 C70 N15 106.7(7) . . C71 C70 H70 126.6 . . N15 C70 H70 126.6 . . C70 C71 N16 107.6(7) . . C70 C71 H71 126.2 . . N16 C71 H71 126.2 . . N15 C72 N16 104.0(7) . . N15 C72 Ir2 123.4(6) . . N16 C72 Ir2 132.5(5) . . N13 C73 H73A 109.5 . . N13 C73 H73B 109.5 . . H73A C73 H73B 109.5 . . N13 C73 H73C 109.5 . . H73A C73 H73C 109.5 . . H73B C73 H73C 109.5 . . N16 C74 H74A 109.5 . . N16 C74 H74B 109.5 . . H74A C74 H74B 109.5 . . N16 C74 H74C 109.5 . . H74A C74 H74C 109.5 . . H74B C74 H74C 109.5 . . F10A P1 F11B 127.0(11) . . F10A P1 F13B 136.9(11) . . F11B P1 F13B 94.7(10) . . F10A P1 F14B 50.0(8) . . F11B P1 F14B 176.9(10) . . F13B P1 F14B 88.1(8) . . F10A P1 F14A 92.2(10) . . F11B P1 F14A 140.8(10) . . F13B P1 F14A 46.8(7) . . F11B P1 F10B 90.0(9) . . F13B P1 F10B 175.3(9) . . F14B P1 F10B 87.2(8) . . F14A P1 F10B 128.7(9) . . F10A P1 F12 89.4(8) . . F11B P1 F12 86.4(6) . . F13B P1 F12 81.9(5) . . F14B P1 F12 92.8(7) . . F14A P1 F12 93.5(6) . . F10B P1 F12 97.7(8) . . F10A P1 F9 94.5(8) . . F11B P1 F9 90.5(6) . . F13B P1 F9 95.8(5) . . F14B P1 F9 90.5(7) . . F14A P1 F9 87.3(5) . . F10B P1 F9 84.9(7) . . F12 P1 F9 176.0(4) . . F10A P1 F13A 177.3(10) . . F11B P1 F13A 52.3(8) . . F14B P1 F13A 130.7(8) . . F14A P1 F13A 88.6(8) . . F10B P1 F13A 140.0(8) . . F12 P1 F13A 93.1(5) . . F9 P1 F13A 82.9(5) . . F10A P1 F11A 91.9(10) . . F13B P1 F11A 129.8(9) . . F14B P1 F11A 141.8(9) . . F14A P1 F11A 175.3(9) . . F10B P1 F11A 54.8(7) . . F12 P1 F11A 88.8(6) . . F9 P1 F11A 90.2(6) . . F13A P1 F11A 87.2(8) . . F15A P2A F16A 90.5(6) . . F15A P2A F20A 91.0(6) . . F16A P2A F20A 91.9(5) . . F15A P2A F18A 178.9(6) . . F16A P2A F18A 90.6(6) . . F20A P2A F18A 88.8(5) . . F15A P2A F19A 90.3(6) . . F16A P2A F19A 178.0(6) . . F20A P2A F19A 89.9(5) . . F18A P2A F19A 88.6(5) . . F15A P2A F17A 89.8(6) . . F16A P2A F17A 89.7(6) . . F20A P2A F17A 178.1(6) . . F18A P2A F17A 90.4(6) . . F19A P2A F17A 88.4(6) . . F15B P2B F18B 177(2) . . F15B P2B F20B 91(2) . . F18B P2B F20B 90(2) . . F15B P2B F17B 88(2) . . F18B P2B F17B 92(2) . . F20B P2B F17B 171(3) . . F15B P2B F19B 88.1(19) . . F18B P2B F19B 89(2) . . F20B P2B F19B 86(2) . . F17B P2B F19B 85.2(19) . . F15B P2B F16B 91.7(19) . . F18B P2B F16B 91(2) . . F20B P2B F16B 99(2) . . F17B P2B F16B 89(2) . . F19B P2B F16B 174(2) . . Cl2 C75 Cl1 112.4(5) . . Cl2 C75 H75A 109.1 . . Cl1 C75 H75A 109.1 . . Cl2 C75 H75B 109.1 . . Cl1 C75 H75B 109.1 . . H75A C75 H75B 107.9 . . Cl4 C76 Cl3 111.2(9) . . Cl4 C76 H76A 109.4 . . Cl3 C76 H76A 109.4 . . Cl4 C76 H76B 109.4 . . Cl3 C76 H76B 109.4 . . H76A C76 H76B 108.0 . . Cl5 C77 Cl6 112.2(11) . . Cl5 C77 H77A 109.2 . . Cl6 C77 H77A 109.2 . . Cl5 C77 H77B 109.2 . . Cl6 C77 H77B 109.2 . . H77A C77 H77B 107.9 . . Cl8 C78 Cl7 109.9(12) . . Cl8 C78 H78A 109.7 . . Cl7 C78 H78A 109.7 . . Cl8 C78 H78B 109.7 . . Cl7 C78 H78B 109.7 . . H78A C78 H78B 108.2 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ir1 C10 2.047(8) . Ir1 N1 2.057(6) . Ir1 C11 2.059(7) . Ir1 N4 2.074(6) . Ir1 C29 2.111(8) . Ir1 C35 2.113(7) . F1 C7 1.349(9) . F2 C8 1.360(9) . F3 C13 1.354(8) . F4 C14 1.363(9) . N1 C1 1.344(9) . N1 C5 1.390(10) . N2 C7 1.319(10) . N2 C8 1.324(11) . N3 C14 1.300(10) . N3 C13 1.327(10) . N4 C20 1.348(9) . N4 C16 1.372(8) . N5 C29 1.385(10) . N5 C30 1.390(10) . N5 C36 1.476(9) . N6 C29 1.365(9) . N6 C31 1.377(10) . N6 C32 1.455(9) . N7 C35 1.356(9) . N7 C33 1.394(9) . N7 C32 1.454(9) . N8 C35 1.367(9) . N8 C34 1.412(9) . N8 C37 1.461(10) . C1 C2 1.390(10) . C1 H1 0.9500 . C2 C3 1.410(11) . C2 H2 0.9500 . C3 C4 1.405(11) . C3 C21 1.535(11) . C4 C5 1.396(10) . C4 H4 0.9500 . C5 C6 1.466(11) . C6 C7 1.395(11) . C6 C10 1.420(10) . C8 C9 1.383(12) . C9 C10 1.416(11) . C9 H9 0.9500 . C11 C12 1.394(10) . C11 C15 1.417(10) . C12 C13 1.378(10) . C12 H12 0.9500 . C14 C15 1.394(10) . C15 C16 1.476(10) . C16 C17 1.384(10) . C17 C18 1.411(10) . C17 H17 0.9500 . C18 C19 1.400(10) . C18 C25 1.537(10) . C19 C20 1.383(10) . C19 H19 0.9500 . C20 H20 0.9500 . C21 C23 1.519(15) . C21 C24 1.523(13) . C21 C22 1.561(15) . C22 H22A 0.9800 . C22 H22B 0.9800 . C22 H22C 0.9800 . C23 H23A 0.9800 . C23 H23B 0.9800 . C23 H23C 0.9800 . C24 H24A 0.9800 . C24 H24B 0.9800 . C24 H24C 0.9800 . C25 C28 1.522(11) . C25 C27 1.527(14) . C25 C26 1.541(13) . C26 H26A 0.9800 . C26 H26B 0.9800 . C26 H26C 0.9800 . C27 H27A 0.9800 . C27 H27B 0.9800 . C27 H27C 0.9800 . C28 H28A 0.9800 . C28 H28B 0.9800 . C28 H28C 0.9800 . C30 C31 1.349(11) . C30 H30 0.9500 . C31 H31 0.9500 . C32 H32A 0.9900 . C32 H32B 0.9900 . C33 C34 1.321(11) . C33 H33 0.9500 . C34 H34 0.9500 . C36 H36A 0.9800 . C36 H36B 0.9800 . C36 H36C 0.9800 . C37 H37A 0.9800 . C37 H37B 0.9800 . C37 H37C 0.9800 . Ir2 C47 2.062(8) . Ir2 C48 2.063(8) . Ir2 N9 2.064(6) . Ir2 N12 2.080(6) . Ir2 C66 2.108(8) . Ir2 C72 2.132(8) . F5 C44 1.351(8) . F6 C45 1.374(9) . F7 C50 1.362(8) . F8 C51 1.368(9) . N9 C38 1.348(9) . N9 C42 1.386(9) . N10 C44 1.316(10) . N10 C45 1.333(10) . N11 C51 1.319(10) . N11 C50 1.322(10) . N12 C53 1.363(10) . N12 C57 1.364(9) . N13 C66 1.372(10) . N13 C67 1.378(10) . N13 C73 1.475(9) . N14 C66 1.363(10) . N14 C68 1.376(10) . N14 C69 1.460(10) . N15 C72 1.353(9) . N15 C70 1.390(9) . N15 C69 1.452(9) . N16 C72 1.372(9) . N16 C71 1.391(9) . N16 C74 1.463(9) . C38 C39 1.384(10) . C38 H38 0.9500 . C39 C40 1.391(10) . C39 H39 0.9500 . C40 C41 1.411(11) . C40 C58 1.540(10) . C41 C42 1.401(10) . C41 H41 0.9500 . C42 C43 1.473(11) . C43 C44 1.384(10) . C43 C47 1.420(10) . C45 C46 1.365(11) . C46 C47 1.394(10) . C46 H46 0.9500 . C48 C49 1.403(10) . C48 C52 1.441(11) . C49 C50 1.362(11) . C49 H49 0.9500 . C51 C52 1.392(11) . C52 C53 1.471(10) . C53 C54 1.391(11) . C54 C55 1.379(12) . C54 H54 0.9500 . C55 C56 1.391(12) . C55 C62A 1.56(2) . C55 C62B 1.60(3) . C56 C57 1.400(11) . C56 H56 0.9500 . C57 H57 0.9500 . C58 C60A 1.520(13) . C58 C59A 1.525(15) . C58 C61B 1.53(4) . C58 C61A 1.548(14) . C58 C60B 1.56(4) . C58 C59B 1.57(3) . C59A H59A 0.9800 . C59A H59B 0.9800 . C59A H59C 0.9800 . C60A H60A 0.9800 . C60A H60B 0.9800 . C60A H60C 0.9800 . C61A H61A 0.9800 . C61A H61B 0.9800 . C61A H61C 0.9800 . C59B H59D 0.9800 . C59B H59E 0.9800 . C59B H59F 0.9800 . C60B H60D 0.9800 . C60B H60E 0.9800 . C60B H60F 0.9800 . C61B H61D 0.9800 . C61B H61E 0.9800 . C61B H61F 0.9800 . C62A C64A 1.534(16) . C62A C65A 1.554(16) . C62A C63A 1.556(17) . C63A H63A 0.9800 . C63A H63B 0.9800 . C63A H63C 0.9800 . C64A H64A 0.9800 . C64A H64B 0.9800 . C64A H64C 0.9800 . C65A H65A 0.9800 . C65A H65B 0.9800 . C65A H65C 0.9800 . C62B C65B 1.543(18) . C62B C64B 1.544(19) . C62B C63B 1.549(19) . C63B H63D 0.9800 . C63B H63E 0.9800 . C63B H63F 0.9800 . C64B H64D 0.9800 . C64B H64E 0.9800 . C64B H64F 0.9800 . C65B H65D 0.9800 . C65B H65E 0.9800 . C65B H65F 0.9800 . C67 C68 1.344(12) . C67 H67 0.9500 . C68 H68 0.9500 . C69 H69A 0.9900 . C69 H69B 0.9900 . C70 C71 1.326(11) . C70 H70 0.9500 . C71 H71 0.9500 . C73 H73A 0.9800 . C73 H73B 0.9800 . C73 H73C 0.9800 . C74 H74A 0.9800 . C74 H74B 0.9800 . C74 H74C 0.9800 . P1 F10A 1.517(13) . P1 F11B 1.560(12) . P1 F13B 1.573(11) . P1 F14B 1.584(12) . P1 F14A 1.585(11) . P1 F10B 1.598(13) . P1 F12 1.600(7) . P1 F9 1.606(7) . P1 F13A 1.617(11) . P1 F11A 1.630(14) . P2A F15A 1.578(10) . P2A F16A 1.581(9) . P2A F20A 1.590(7) . P2A F18A 1.606(9) . P2A F19A 1.610(9) . P2A F17A 1.617(10) . P2B F15B 1.56(4) . P2B F18B 1.56(4) . P2B F20B 1.57(4) . P2B F17B 1.59(4) . P2B F19B 1.66(4) . P2B F16B 1.67(4) . C75 Cl2 1.748(9) . C75 Cl1 1.778(10) . C75 H75A 0.9900 . C75 H75B 0.9900 . C76 Cl4 1.654(13) . C76 Cl3 1.798(19) . C76 H76A 0.9900 . C76 H76B 0.9900 . C77 Cl5 1.620(18) . C77 Cl6 1.78(2) . C77 H77A 0.9900 . C77 H77B 0.9900 . C78 Cl8 1.78(2) . C78 Cl7 1.78(2) . C78 H78A 0.9900 . C78 H78B 0.9900 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C10 Ir1 N1 C1 -169.9(6) . . . . C11 Ir1 N1 C1 108.0(6) . . . . C29 Ir1 N1 C1 14.8(6) . . . . C35 Ir1 N1 C1 -69.5(6) . . . . C10 Ir1 N1 C5 9.7(5) . . . . C11 Ir1 N1 C5 -72.4(5) . . . . C29 Ir1 N1 C5 -165.7(5) . . . . C35 Ir1 N1 C5 110.1(6) . . . . C10 Ir1 N4 C20 84.0(6) . . . . C11 Ir1 N4 C20 166.3(7) . . . . C29 Ir1 N4 C20 -101.0(6) . . . . C35 Ir1 N4 C20 -16.9(7) . . . . C10 Ir1 N4 C16 -90.9(6) . . . . C11 Ir1 N4 C16 -8.5(5) . . . . C29 Ir1 N4 C16 84.2(6) . . . . C35 Ir1 N4 C16 168.3(6) . . . . C5 N1 C1 C2 4.1(11) . . . . Ir1 N1 C1 C2 -176.4(6) . . . . N1 C1 C2 C3 -0.8(12) . . . . C1 C2 C3 C4 -2.1(12) . . . . C1 C2 C3 C21 178.4(8) . . . . C2 C3 C4 C5 1.7(12) . . . . C21 C3 C4 C5 -178.9(8) . . . . C1 N1 C5 C4 -4.4(10) . . . . Ir1 N1 C5 C4 176.0(5) . . . . C1 N1 C5 C6 174.1(6) . . . . Ir1 N1 C5 C6 -5.4(8) . . . . C3 C4 C5 N1 1.6(12) . . . . C3 C4 C5 C6 -176.7(8) . . . . N1 C5 C6 C7 177.6(7) . . . . C4 C5 C6 C7 -4.0(13) . . . . N1 C5 C6 C10 -4.9(9) . . . . C4 C5 C6 C10 173.5(8) . . . . C8 N2 C7 F1 179.8(7) . . . . C8 N2 C7 C6 -0.4(12) . . . . C10 C6 C7 N2 -1.7(12) . . . . C5 C6 C7 N2 175.7(8) . . . . C10 C6 C7 F1 178.2(7) . . . . C5 C6 C7 F1 -4.4(12) . . . . C7 N2 C8 F2 -179.2(7) . . . . C7 N2 C8 C9 1.3(13) . . . . N2 C8 C9 C10 -0.1(13) . . . . F2 C8 C9 C10 -179.6(7) . . . . C8 C9 C10 C6 -1.9(11) . . . . C8 C9 C10 Ir1 168.7(6) . . . . C7 C6 C10 C9 2.7(10) . . . . C5 C6 C10 C9 -175.0(7) . . . . C7 C6 C10 Ir1 -169.5(6) . . . . C5 C6 C10 Ir1 12.9(8) . . . . N1 Ir1 C10 C9 177.3(7) . . . . C11 Ir1 C10 C9 -86.9(7) . . . . N4 Ir1 C10 C9 -7.9(7) . . . . C35 Ir1 C10 C9 87.9(7) . . . . N1 Ir1 C10 C6 -11.9(5) . . . . C11 Ir1 C10 C6 83.8(6) . . . . N4 Ir1 C10 C6 162.8(5) . . . . C35 Ir1 C10 C6 -101.3(5) . . . . C10 Ir1 C11 C12 -71.4(7) . . . . N1 Ir1 C11 C12 7.4(8) . . . . N4 Ir1 C11 C12 -166.1(8) . . . . C29 Ir1 C11 C12 104.0(7) . . . . C10 Ir1 C11 C15 104.6(6) . . . . N1 Ir1 C11 C15 -176.6(6) . . . . N4 Ir1 C11 C15 9.9(5) . . . . C29 Ir1 C11 C15 -80.0(6) . . . . C15 C11 C12 C13 4.1(12) . . . . Ir1 C11 C12 C13 -180.0(6) . . . . C14 N3 C13 F3 176.1(8) . . . . C14 N3 C13 C12 -2.1(14) . . . . C11 C12 C13 N3 1.2(14) . . . . C11 C12 C13 F3 -176.9(7) . . . . C13 N3 C14 F4 178.9(8) . . . . C13 N3 C14 C15 -2.7(14) . . . . N3 C14 C15 C11 7.9(14) . . . . F4 C14 C15 C11 -173.8(7) . . . . N3 C14 C15 C16 -165.7(9) . . . . F4 C14 C15 C16 12.6(14) . . . . C12 C11 C15 C14 -8.0(11) . . . . Ir1 C11 C15 C14 175.4(6) . . . . C12 C11 C15 C16 166.2(7) . . . . Ir1 C11 C15 C16 -10.4(9) . . . . C20 N4 C16 C17 4.8(11) . . . . Ir1 N4 C16 C17 -180.0(6) . . . . C20 N4 C16 C15 -169.9(7) . . . . Ir1 N4 C16 C15 5.3(8) . . . . C14 C15 C16 N4 177.0(8) . . . . C11 C15 C16 N4 3.4(10) . . . . C14 C15 C16 C17 2.7(14) . . . . C11 C15 C16 C17 -171.0(8) . . . . N4 C16 C17 C18 -1.9(12) . . . . C15 C16 C17 C18 172.1(8) . . . . C16 C17 C18 C19 -2.1(12) . . . . C16 C17 C18 C25 -179.1(8) . . . . C17 C18 C19 C20 3.2(12) . . . . C25 C18 C19 C20 -179.9(8) . . . . C16 N4 C20 C19 -3.7(12) . . . . Ir1 N4 C20 C19 -178.5(6) . . . . C18 C19 C20 N4 -0.4(13) . . . . C4 C3 C21 C23 125.1(10) . . . . C2 C3 C21 C23 -55.4(12) . . . . C4 C3 C21 C24 3.4(14) . . . . C2 C3 C21 C24 -177.1(9) . . . . C4 C3 C21 C22 -115.0(11) . . . . C2 C3 C21 C22 64.4(12) . . . . C19 C18 C25 C28 9.9(12) . . . . C17 C18 C25 C28 -173.4(8) . . . . C19 C18 C25 C27 131.0(10) . . . . C17 C18 C25 C27 -52.2(12) . . . . C19 C18 C25 C26 -109.9(10) . . . . C17 C18 C25 C26 66.8(11) . . . . C31 N6 C29 N5 0.4(8) . . . . C32 N6 C29 N5 178.1(6) . . . . C31 N6 C29 Ir1 177.1(5) . . . . C32 N6 C29 Ir1 -5.3(9) . . . . C30 N5 C29 N6 -1.3(8) . . . . C36 N5 C29 N6 -178.2(7) . . . . C30 N5 C29 Ir1 -177.5(5) . . . . C36 N5 C29 Ir1 5.6(11) . . . . N1 Ir1 C29 N6 -120.1(6) . . . . C11 Ir1 C29 N6 145.2(6) . . . . N4 Ir1 C29 N6 65.7(6) . . . . C35 Ir1 C29 N6 -29.4(6) . . . . N1 Ir1 C29 N5 55.5(7) . . . . C11 Ir1 C29 N5 -39.2(7) . . . . N4 Ir1 C29 N5 -118.7(7) . . . . C35 Ir1 C29 N5 146.2(7) . . . . C29 N5 C30 C31 1.7(9) . . . . C36 N5 C30 C31 178.7(7) . . . . N5 C30 C31 N6 -1.4(8) . . . . C29 N6 C31 C30 0.6(8) . . . . C32 N6 C31 C30 -177.1(6) . . . . C29 N6 C32 N7 49.8(9) . . . . C31 N6 C32 N7 -132.8(7) . . . . C35 N7 C32 N6 -47.9(10) . . . . C33 N7 C32 N6 132.0(7) . . . . C35 N7 C33 C34 0.1(9) . . . . C32 N7 C33 C34 -179.9(7) . . . . N7 C33 C34 N8 1.0(9) . . . . C35 N8 C34 C33 -1.7(9) . . . . C37 N8 C34 C33 178.7(7) . . . . C33 N7 C35 N8 -1.1(8) . . . . C32 N7 C35 N8 178.9(6) . . . . C33 N7 C35 Ir1 -178.6(5) . . . . C32 N7 C35 Ir1 1.3(10) . . . . C34 N8 C35 N7 1.7(8) . . . . C37 N8 C35 N7 -178.7(7) . . . . C34 N8 C35 Ir1 178.9(6) . . . . C37 N8 C35 Ir1 -1.5(12) . . . . C10 Ir1 C35 N7 -153.0(6) . . . . N1 Ir1 C35 N7 127.5(6) . . . . N4 Ir1 C35 N7 -58.7(6) . . . . C29 Ir1 C35 N7 31.2(6) . . . . C10 Ir1 C35 N8 30.2(8) . . . . N1 Ir1 C35 N8 -49.3(7) . . . . N4 Ir1 C35 N8 124.5(7) . . . . C29 Ir1 C35 N8 -145.6(7) . . . . C47 Ir2 N9 C38 175.0(6) . . . . C48 Ir2 N9 C38 -101.1(6) . . . . N12 Ir2 N9 C38 -141.7(11) . . . . C66 Ir2 N9 C38 76.6(6) . . . . C72 Ir2 N9 C38 -7.5(6) . . . . C47 Ir2 N9 C42 -13.3(5) . . . . C48 Ir2 N9 C42 70.6(5) . . . . N12 Ir2 N9 C42 29.9(14) . . . . C66 Ir2 N9 C42 -111.8(5) . . . . C72 Ir2 N9 C42 164.1(5) . . . . C47 Ir2 N12 C53 92.3(6) . . . . C48 Ir2 N12 C53 8.3(6) . . . . N9 Ir2 N12 C53 49.8(14) . . . . C66 Ir2 N12 C53 -168.8(6) . . . . C72 Ir2 N12 C53 -84.7(6) . . . . C47 Ir2 N12 C57 -87.1(6) . . . . C48 Ir2 N12 C57 -171.1(7) . . . . N9 Ir2 N12 C57 -129.6(11) . . . . C66 Ir2 N12 C57 11.8(6) . . . . C72 Ir2 N12 C57 95.9(6) . . . . C42 N9 C38 C39 -5.5(11) . . . . Ir2 N9 C38 C39 165.9(6) . . . . N9 C38 C39 C40 -0.1(12) . . . . C38 C39 C40 C41 4.4(11) . . . . C38 C39 C40 C58 -173.6(7) . . . . C39 C40 C41 C42 -3.2(11) . . . . C58 C40 C41 C42 174.8(7) . . . . C38 N9 C42 C41 6.5(10) . . . . Ir2 N9 C42 C41 -165.8(5) . . . . C38 N9 C42 C43 -174.2(6) . . . . Ir2 N9 C42 C43 13.5(8) . . . . C40 C41 C42 N9 -2.2(11) . . . . C40 C41 C42 C43 178.6(7) . . . . N9 C42 C43 C44 174.5(7) . . . . C41 C42 C43 C44 -6.2(12) . . . . N9 C42 C43 C47 -4.7(9) . . . . C41 C42 C43 C47 174.5(7) . . . . C45 N10 C44 F5 -179.9(6) . . . . C45 N10 C44 C43 0.6(11) . . . . C47 C43 C44 N10 0.8(12) . . . . C42 C43 C44 N10 -178.4(7) . . . . C47 C43 C44 F5 -178.8(6) . . . . C42 C43 C44 F5 2.0(12) . . . . C44 N10 C45 C46 -0.8(12) . . . . C44 N10 C45 F6 -179.8(6) . . . . N10 C45 C46 C47 -0.3(13) . . . . F6 C45 C46 C47 178.6(6) . . . . C45 C46 C47 C43 1.6(11) . . . . C45 C46 C47 Ir2 -174.0(6) . . . . C44 C43 C47 C46 -1.9(10) . . . . C42 C43 C47 C46 177.4(6) . . . . C44 C43 C47 Ir2 174.5(5) . . . . C42 C43 C47 Ir2 -6.3(8) . . . . C48 Ir2 C47 C46 92.8(7) . . . . N9 Ir2 C47 C46 -173.9(7) . . . . N12 Ir2 C47 C46 14.0(7) . . . . C66 Ir2 C47 C46 -83.4(7) . . . . C48 Ir2 C47 C43 -83.0(6) . . . . N9 Ir2 C47 C43 10.2(5) . . . . N12 Ir2 C47 C43 -161.8(5) . . . . C66 Ir2 C47 C43 100.8(6) . . . . C47 Ir2 C48 C49 75.2(7) . . . . N9 Ir2 C48 C49 -4.6(7) . . . . N12 Ir2 C48 C49 167.7(8) . . . . C72 Ir2 C48 C49 -101.0(7) . . . . C47 Ir2 C48 C52 -100.0(6) . . . . N9 Ir2 C48 C52 -179.8(5) . . . . N12 Ir2 C48 C52 -7.5(5) . . . . C72 Ir2 C48 C52 83.8(6) . . . . C52 C48 C49 C50 -3.5(10) . . . . Ir2 C48 C49 C50 -178.5(6) . . . . C51 N11 C50 F7 -176.8(7) . . . . C51 N11 C50 C49 2.4(12) . . . . C48 C49 C50 N11 -1.2(13) . . . . C48 C49 C50 F7 177.9(6) . . . . C50 N11 C51 F8 179.7(7) . . . . C50 N11 C51 C52 1.5(13) . . . . N11 C51 C52 C48 -5.9(13) . . . . F8 C51 C52 C48 176.0(7) . . . . N11 C51 C52 C53 169.7(8) . . . . F8 C51 C52 C53 -8.3(13) . . . . C49 C48 C52 C51 6.5(10) . . . . Ir2 C48 C52 C51 -177.5(6) . . . . C49 C48 C52 C53 -169.6(7) . . . . Ir2 C48 C52 C53 6.4(9) . . . . C57 N12 C53 C54 -2.1(12) . . . . Ir2 N12 C53 C54 178.5(6) . . . . C57 N12 C53 C52 172.4(7) . . . . Ir2 N12 C53 C52 -7.0(9) . . . . C51 C52 C53 N12 -175.4(7) . . . . C48 C52 C53 N12 0.3(10) . . . . C51 C52 C53 C54 -1.2(13) . . . . C48 C52 C53 C54 174.5(8) . . . . N12 C53 C54 C55 1.4(14) . . . . C52 C53 C54 C55 -172.3(8) . . . . C53 C54 C55 C56 1.1(14) . . . . C53 C54 C55 C62A -168.6(11) . . . . C53 C54 C55 C62B 163.7(12) . . . . C54 C55 C56 C57 -2.9(14) . . . . C62A C55 C56 C57 167.9(10) . . . . C62B C55 C56 C57 -162.3(14) . . . . C53 N12 C57 C56 0.3(11) . . . . Ir2 N12 C57 C56 179.7(6) . . . . C55 C56 C57 N12 2.3(13) . . . . C39 C40 C58 C60A -122.8(10) . . . . C41 C40 C58 C60A 59.2(11) . . . . C39 C40 C58 C59A 0.1(12) . . . . C41 C40 C58 C59A -177.8(8) . . . . C39 C40 C58 C61B -174.8(17) . . . . C41 C40 C58 C61B 7.2(19) . . . . C39 C40 C58 C61A 118.5(9) . . . . C41 C40 C58 C61A -59.4(10) . . . . C39 C40 C58 C60B -56.3(17) . . . . C41 C40 C58 C60B 125.8(16) . . . . C39 C40 C58 C59B 60(2) . . . . C41 C40 C58 C59B -118(2) . . . . C54 C55 C62A C64A -125.5(15) . . . . C56 C55 C62A C64A 64.8(17) . . . . C62B C55 C62A C64A -58(2) . . . . C54 C55 C62A C65A 115.6(14) . . . . C56 C55 C62A C65A -54.1(15) . . . . C62B C55 C62A C65A -177(3) . . . . C54 C55 C62A C63A -8(2) . . . . C56 C55 C62A C63A -177.4(13) . . . . C62B C55 C62A C63A 60(3) . . . . C54 C55 C62B C65B -63(2) . . . . C56 C55 C62B C65B 97(2) . . . . C62A C55 C62B C65B 171(4) . . . . C54 C55 C62B C64B 176.4(16) . . . . C56 C55 C62B C64B -24(3) . . . . C62A C55 C62B C64B 50(2) . . . . C54 C55 C62B C63B 64(3) . . . . C56 C55 C62B C63B -136(2) . . . . C62A C55 C62B C63B -62(3) . . . . C68 N14 C66 N13 0.5(9) . . . . C69 N14 C66 N13 -178.8(7) . . . . C68 N14 C66 Ir2 175.2(6) . . . . C69 N14 C66 Ir2 -4.1(11) . . . . C67 N13 C66 N14 -0.1(9) . . . . C73 N13 C66 N14 178.0(7) . . . . C67 N13 C66 Ir2 -174.1(6) . . . . C73 N13 C66 Ir2 4.0(12) . . . . C47 Ir2 C66 N14 153.2(7) . . . . N9 Ir2 C66 N14 -126.6(7) . . . . N12 Ir2 C66 N14 60.7(7) . . . . C72 Ir2 C66 N14 -30.5(7) . . . . C47 Ir2 C66 N13 -33.9(8) . . . . N9 Ir2 C66 N13 46.4(8) . . . . N12 Ir2 C66 N13 -126.4(8) . . . . C72 Ir2 C66 N13 142.5(8) . . . . C66 N13 C67 C68 -0.3(10) . . . . C73 N13 C67 C68 -178.5(7) . . . . N13 C67 C68 N14 0.5(9) . . . . C66 N14 C68 C67 -0.6(10) . . . . C69 N14 C68 C67 178.6(7) . . . . C72 N15 C69 N14 -52.8(10) . . . . C70 N15 C69 N14 131.8(8) . . . . C66 N14 C69 N15 51.7(10) . . . . C68 N14 C69 N15 -127.4(8) . . . . C72 N15 C70 C71 0.2(9) . . . . C69 N15 C70 C71 176.1(7) . . . . N15 C70 C71 N16 0.1(9) . . . . C72 N16 C71 C70 -0.3(9) . . . . C74 N16 C71 C70 -179.6(7) . . . . C70 N15 C72 N16 -0.4(8) . . . . C69 N15 C72 N16 -176.4(7) . . . . C70 N15 C72 Ir2 -177.9(5) . . . . C69 N15 C72 Ir2 6.1(10) . . . . C71 N16 C72 N15 0.5(8) . . . . C74 N16 C72 N15 179.7(7) . . . . C71 N16 C72 Ir2 177.6(6) . . . . C74 N16 C72 Ir2 -3.2(12) . . . . C48 Ir2 C72 N15 -146.4(7) . . . . N9 Ir2 C72 N15 121.0(6) . . . . N12 Ir2 C72 N15 -67.3(6) . . . . C66 Ir2 C72 N15 29.6(6) . . . . C48 Ir2 C72 N16 36.9(8) . . . . N9 Ir2 C72 N16 -55.7(8) . . . . N12 Ir2 C72 N16 116.0(7) . . . . C66 Ir2 C72 N16 -147.0(8) . . . .