#------------------------------------------------------------------------------ #$Date: 2021-06-05 21:40:42 +0300 (Sat, 05 Jun 2021) $ #$Revision: 266039 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707212.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_7707212 loop_ _publ_author_name 'Tatarin, Sergei V.' 'Kalle, Paulina' 'Taydakov, Ilya V.' 'Varaksina, Evgenia A.' 'Korshunov, Vladislav M.' 'Bezzubov, Stanislav I.' _publ_section_title ; Sterically hindered phenanthroimidazole ligands drive the structural flexibility and facile ligand exchange in cyclometalated iridium(III) complexes. ; _journal_issue 20 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 6889 _journal_page_last 6900 _journal_paper_doi 10.1039/d1dt00820j _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'C108 H64 Cl2 F4 Ir2 N8' _chemical_formula_sum 'C108 H64 Cl2 F4 Ir2 N8' _chemical_formula_weight 2004.97 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2020-12-22 _audit_creation_method ; Olex2 1.3 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003) ; _audit_update_record ; 2020-12-23 deposited with the CCDC. 2021-04-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 126.799(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 29.578(10) _cell_length_b 24.131(8) _cell_length_c 20.493(8) _cell_measurement_reflns_used 7100 _cell_measurement_temperature 230.0 _cell_measurement_theta_max 26.41 _cell_measurement_theta_min 2.19 _cell_volume 11712(7) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection 'APEX3 v.2017.3_0 (Bruker AXS, 2017)' _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 230.0 _diffrn_detector 'Bruker PHOTON III CMOS' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'CMOS sensor' _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device '3-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method \w-scan _diffrn_radiation_monochromator 'focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0680 _diffrn_reflns_av_unetI/netI 0.1052 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 28161 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.049 _diffrn_reflns_theta_max 25.049 _diffrn_reflns_theta_min 1.720 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_type 'Incoatec I\mS microsource' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.363 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5174 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1265 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.6941. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.137 _exptl_crystal_description block _exptl_crystal_F_000 3968 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH2Cl2' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.569 _refine_diff_density_min -2.598 _refine_diff_density_rms 0.131 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.979 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 560 _refine_ls_number_reflns 10334 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.979 _refine_ls_R_factor_all 0.0914 _refine_ls_R_factor_gt 0.0544 _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^)+(0.0740P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1315 _refine_ls_wR_factor_ref 0.1488 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6522 _reflns_number_total 10334 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00820j2.cif _cod_data_source_block st2102d _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas Adding full bibliography for 7707205--7707218.cif. ; _cod_database_code 7707212 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.798 _shelx_estimated_absorpt_t_min 0.483 _computing.bruker_data_scaling 'SADABS V2012/1 (Bruker AXS Inc.)' _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C13(H13), C5(H5), C16(H16), C36(H36), C19(H19), C23(H23), C25(H25), C22(H22), C4(H4), C24(H24), C9(H9), C2(H2), C12(H12), C32(H32), C40(H40), C52(H52), C29(H29), C10(H10), C37(H37), C39(H39), C38(H38), C11(H11), C43(H43), C18(H18), C31(H31), C17(H17), C44(H44), C46(H46), C49(H49), C51(H51), C50(H50), C45(H45) ; _shelx_res_file ; TITL st2102d_a.res in C2/c st2102d.res created by SHELXL-2018/3 at 16:04:46 on 22-Dec-2020 REM Old TITL St2102d in C2/c REM SHELXT solution in C2/c REM R1 0.171, Rweak 0.019, Alpha 0.060, Orientation as input REM Formula found by SHELXT: C53 N14 F3 Cl Ir REM ABIN CELL 0.71073 29.5776 24.1305 20.4931 90 126.799 90 ZERR 4 0.0095 0.0083 0.0077 0 0.009 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cl F Ir N UNIT 432 256 8 16 8 32 L.S. 8 PLAN 29 SIZE 0.36 0.12 0.1 TEMP -43.15 CONF BOND $H list 4 MORE -1 ABIN fmap 2 acta OMIT -2 50.1 OMIT -1 1 1 OMIT -7 3 4 OMIT -3 3 3 OMIT -2 2 2 OMIT -1 1 4 OMIT 0 2 2 OMIT -5 3 1 OMIT -7 3 2 OMIT -7 3 3 OMIT -2 4 2 OMIT -7 1 4 OMIT -2 0 2 REM REM REM WGHT 0.074000 FVAR 0.10435 IR1 5 0.500000 0.400381 0.750000 10.50000 0.02762 0.03815 = 0.02940 0.00000 0.01786 0.00000 IR2 5 0.500000 0.235378 0.750000 10.50000 0.02693 0.04161 = 0.03614 0.00000 0.01732 0.00000 CL1 3 0.434258 0.317892 0.715713 11.00000 0.01913 0.02984 = 0.02656 0.00191 0.01199 0.00050 F1 4 0.649914 0.554189 0.954623 11.00000 0.08573 0.07671 = 0.05642 -0.03081 0.04794 -0.03638 N1 6 0.502887 0.407353 0.650656 11.00000 0.02891 0.02392 = 0.03770 0.00053 0.01910 -0.00041 N3 6 0.451093 0.227022 0.623446 11.00000 0.01093 0.05281 = 0.04034 -0.00933 0.00488 -0.01162 N2 6 0.558689 0.427795 0.614484 11.00000 0.03555 0.04355 = 0.02905 0.00054 0.02130 -0.00691 N4 6 0.368072 0.198917 0.514395 11.00000 0.03766 0.06203 = 0.04463 -0.00522 0.02086 -0.00869 C13 1 0.613801 0.491761 0.593057 11.00000 0.04166 0.03758 = 0.05602 0.00040 0.03260 -0.00386 AFIX 43 H13 2 0.582472 0.515420 0.561866 11.00000 -1.20000 AFIX 0 C8 1 0.610333 0.443343 0.625277 11.00000 0.03552 0.04324 = 0.04102 -0.00117 0.02880 0.00549 C27 1 0.475895 0.392662 0.570840 11.00000 0.03776 0.03528 = 0.02451 0.00421 0.01446 0.00314 C14 1 0.510882 0.403628 0.548287 11.00000 0.03731 0.04256 = 0.03069 0.00428 0.02275 0.00104 C5 1 0.629559 0.496561 0.777791 11.00000 0.04051 0.04941 = 0.04290 0.00183 0.02697 0.00270 AFIX 43 H5 2 0.644971 0.498862 0.748933 11.00000 -1.20000 AFIX 0 C26 1 0.418030 0.373159 0.511058 11.00000 0.03049 0.03239 = 0.03467 0.00444 0.01490 0.00255 F2 4 0.402519 0.090099 0.829988 11.00000 0.09628 0.10959 = 0.09597 0.02676 0.06255 -0.02741 C15 1 0.494724 0.392539 0.467850 11.00000 0.05410 0.03965 = 0.04897 0.00371 0.03805 0.00084 C6 1 0.583765 0.462184 0.749108 11.00000 0.02552 0.03138 = 0.03634 -0.01024 0.02059 -0.00606 C16 1 0.530854 0.400962 0.444460 11.00000 0.05528 0.07499 = 0.04659 -0.00673 0.03637 -0.01105 AFIX 43 H16 2 0.567742 0.414166 0.483049 11.00000 -1.20000 AFIX 0 C1 1 0.560367 0.456749 0.793042 11.00000 0.03557 0.03687 = 0.05310 0.00391 0.02735 0.01600 C53 1 0.496875 0.247911 0.553103 11.00000 0.04643 0.03784 = 0.06210 -0.00136 0.03722 0.00256 C36 1 0.266739 0.210529 0.437382 11.00000 0.04457 0.06125 = 0.05177 -0.00726 0.02666 -0.00668 AFIX 43 H36 2 0.272388 0.248397 0.450818 11.00000 -1.20000 AFIX 0 C7 1 0.551486 0.431355 0.674616 11.00000 0.02875 0.04166 = 0.03003 0.00162 0.01579 0.00582 C54 1 0.452150 0.233919 0.557542 11.00000 0.05286 0.03793 = 0.02945 -0.00450 0.02910 -0.00308 C19 1 0.421007 0.365401 0.329988 11.00000 0.05477 0.08325 = 0.02898 -0.00337 0.02713 -0.01336 AFIX 43 H19 2 0.383719 0.353683 0.290233 11.00000 -1.20000 AFIX 0 C23 1 0.307883 0.342011 0.393614 11.00000 0.04053 0.06996 = 0.03474 0.00192 0.01390 -0.00902 AFIX 43 H23 2 0.270580 0.330431 0.353657 11.00000 -1.20000 AFIX 0 C34 1 0.401033 0.204400 0.597067 11.00000 0.03285 0.05068 = 0.02215 -0.00839 0.00822 -0.00661 C25 1 0.379517 0.367948 0.529764 11.00000 0.03083 0.04511 = 0.02838 -0.00063 0.01878 -0.00253 AFIX 43 H25 2 0.391159 0.374979 0.582892 11.00000 -1.20000 AFIX 0 C22 1 0.344592 0.348072 0.373842 11.00000 0.04585 0.06137 = 0.02863 -0.00392 0.02115 -0.00702 AFIX 43 H22 2 0.331510 0.341253 0.319977 11.00000 -1.20000 AFIX 0 C20 1 0.439305 0.373135 0.408881 11.00000 0.04583 0.05017 = 0.03710 -0.00059 0.02660 -0.00599 C4 1 0.653226 0.527673 0.848063 11.00000 0.03893 0.04362 = 0.04919 -0.00616 0.02717 -0.01300 AFIX 43 H4 2 0.684647 0.550689 0.868101 11.00000 -1.20000 AFIX 0 C24 1 0.325078 0.352583 0.470017 11.00000 0.04218 0.05895 = 0.04941 0.00339 0.03059 0.00226 AFIX 43 H24 2 0.299251 0.349333 0.482306 11.00000 -1.20000 AFIX 0 C28 1 0.444337 0.181036 0.734058 11.00000 0.05624 0.04646 = 0.05763 0.00659 0.04135 0.00626 C21 1 0.400596 0.364019 0.431271 11.00000 0.04419 0.04352 = 0.02934 0.00341 0.01985 0.00606 C9 1 0.657098 0.409977 0.672547 11.00000 0.03960 0.04737 = 0.04788 0.01365 0.02699 0.00729 AFIX 43 H9 2 0.654850 0.377676 0.696111 11.00000 -1.20000 AFIX 0 C35 1 0.312206 0.176569 0.463607 11.00000 0.03141 0.06862 = 0.03637 -0.01730 0.01232 -0.01667 C2 1 0.585267 0.489261 0.863468 11.00000 0.04757 0.05738 = 0.02758 -0.01165 0.02511 -0.00629 AFIX 43 H2 2 0.571588 0.487321 0.894640 11.00000 -1.20000 AFIX 0 C48 1 0.486469 0.244610 0.476434 11.00000 0.06778 0.04365 = 0.06172 0.00004 0.04463 0.00010 C3 1 0.628569 0.523171 0.886653 11.00000 0.03565 0.04695 = 0.03459 -0.01663 0.01099 -0.01959 C12 1 0.663575 0.504223 0.607629 11.00000 0.06504 0.06102 = 0.05276 0.00371 0.03967 -0.01694 AFIX 43 H12 2 0.666267 0.536943 0.585259 11.00000 -1.20000 AFIX 0 C47 1 0.431698 0.230055 0.405363 11.00000 0.06512 0.06402 = 0.04821 0.00037 0.03314 0.00470 C42 1 0.386872 0.216289 0.409576 11.00000 0.05974 0.04841 = 0.05194 -0.00335 0.03489 0.00132 C33 1 0.392378 0.179650 0.652596 11.00000 0.04480 0.04734 = 0.04146 -0.00206 0.02499 -0.00329 C32 1 0.344920 0.151406 0.635236 11.00000 0.03600 0.07011 = 0.05308 -0.01421 0.02376 -0.01652 AFIX 43 H32 2 0.310873 0.152759 0.582281 11.00000 -1.20000 AFIX 0 C41 1 0.400446 0.217242 0.487963 11.00000 0.04950 0.04556 = 0.03903 -0.00392 0.02827 -0.00278 C40 1 0.304335 0.121063 0.442715 11.00000 0.04676 0.06163 = 0.06193 -0.01344 0.02425 -0.00709 AFIX 43 H40 2 0.335257 0.098546 0.458315 11.00000 -1.20000 AFIX 0 C52 1 0.552854 0.260240 0.624563 11.00000 0.04877 0.04577 = 0.07034 -0.00417 0.04299 0.00130 AFIX 43 H52 2 0.559871 0.262468 0.675700 11.00000 -1.20000 AFIX 0 C29 1 0.445585 0.149505 0.791779 11.00000 0.04050 0.04496 = 0.05765 0.00274 0.02883 -0.00303 AFIX 43 H29 2 0.478672 0.148122 0.845665 11.00000 -1.20000 AFIX 0 C10 1 0.707039 0.423516 0.685561 11.00000 0.04215 0.07861 = 0.06219 0.01193 0.02663 0.01187 AFIX 43 H10 2 0.738500 0.399951 0.716233 11.00000 -1.20000 AFIX 0 C37 1 0.213283 0.188767 0.391631 11.00000 0.03821 0.06222 = 0.05750 -0.01233 0.02378 -0.01042 AFIX 43 H37 2 0.182379 0.212087 0.373531 11.00000 -1.20000 AFIX 0 C39 1 0.251196 0.099340 0.399212 11.00000 0.07048 0.06002 = 0.06413 -0.03422 0.03802 -0.03484 AFIX 43 H39 2 0.245411 0.061289 0.387014 11.00000 -1.20000 AFIX 0 C38 1 0.204322 0.134955 0.372293 11.00000 0.03936 0.10458 = 0.06895 -0.01825 0.03125 -0.01985 AFIX 43 H38 2 0.167437 0.120589 0.341185 11.00000 -1.20000 AFIX 0 C11 1 0.710528 0.471050 0.653846 11.00000 0.04987 0.08508 = 0.06892 0.00268 0.04215 -0.00017 AFIX 43 H11 2 0.744659 0.481292 0.663289 11.00000 -1.20000 AFIX 0 C43 1 0.333143 0.204283 0.336424 11.00000 0.05871 0.08038 = 0.05209 -0.01693 0.02413 -0.01563 AFIX 43 H43 2 0.303010 0.196101 0.338628 11.00000 -1.20000 AFIX 0 C30 1 0.399758 0.121002 0.770952 11.00000 0.07725 0.05373 = 0.07573 0.00872 0.05567 -0.00057 C18 1 0.457384 0.374786 0.307511 11.00000 0.08946 0.09042 = 0.03314 -0.00922 0.03433 -0.01435 AFIX 43 H18 2 0.443859 0.370599 0.252978 11.00000 -1.20000 AFIX 0 C31 1 0.347540 0.121575 0.695014 11.00000 0.06603 0.06626 = 0.07725 0.00235 0.04685 -0.02830 AFIX 43 H31 2 0.316026 0.102897 0.684910 11.00000 -1.20000 AFIX 0 C17 1 0.512576 0.390053 0.366066 11.00000 0.07765 0.09654 = 0.05495 -0.00718 0.05283 -0.00965 AFIX 43 H17 2 0.537803 0.393043 0.352639 11.00000 -1.20000 AFIX 0 C44 1 0.323822 0.204288 0.261451 11.00000 0.09521 0.10425 = 0.04900 -0.02731 0.02811 -0.02749 AFIX 43 H44 2 0.287806 0.196074 0.213642 11.00000 -1.20000 AFIX 0 C46 1 0.421008 0.227369 0.327925 11.00000 0.10548 0.08653 = 0.07958 -0.00338 0.07751 -0.00377 AFIX 43 H46 2 0.450899 0.233193 0.324380 11.00000 -1.20000 AFIX 0 C49 1 0.533885 0.254212 0.474322 11.00000 0.08105 0.06641 = 0.09467 -0.00031 0.07045 -0.00869 AFIX 43 H49 2 0.528385 0.252491 0.424186 11.00000 -1.20000 AFIX 0 C51 1 0.596743 0.268898 0.618342 11.00000 0.04533 0.06284 = 0.08103 -0.00930 0.04323 -0.00801 AFIX 43 H51 2 0.633333 0.276900 0.665040 11.00000 -1.20000 AFIX 0 C50 1 0.585935 0.265606 0.542934 11.00000 0.06198 0.09904 = 0.08493 -0.00668 0.05723 -0.01458 AFIX 43 H50 2 0.615706 0.271471 0.539136 11.00000 -1.20000 AFIX 0 C45 1 0.367536 0.216363 0.257595 11.00000 0.09344 0.11056 = 0.06129 -0.02263 0.04435 -0.03846 AFIX 43 H45 2 0.361118 0.217167 0.206791 11.00000 -1.20000 AFIX 0 HKLF 4 REM st2102d_a.res in C2/c REM wR2 = 0.1488, GooF = S = 0.979, Restrained GooF = 0.979 for all data REM R1 = 0.0544 for 6522 Fo > 4sig(Fo) and 0.0914 for all 10334 data REM 560 parameters refined using 0 restraints END WGHT 0.0735 0.0000 REM Highest difference peak 1.569, deepest hole -2.598, 1-sigma level 0.131 Q1 1 0.5403 0.3958 0.7925 11.00000 0.05 1.57 Q2 1 0.5000 0.4352 0.2500 10.50000 0.05 1.50 Q3 1 0.4584 0.2324 0.7083 11.00000 0.05 1.41 Q4 1 0.4811 0.3589 0.7412 11.00000 0.05 1.20 Q5 1 0.5000 0.1920 0.7500 10.50000 0.05 1.17 Q6 1 0.5145 0.4384 0.7622 11.00000 0.05 1.07 Q7 1 0.4684 0.2343 0.7772 11.00000 0.05 0.92 Q8 1 0.4833 0.2788 0.7387 11.00000 0.05 0.91 Q9 1 0.4849 0.2165 0.6677 11.00000 0.05 0.87 Q10 1 0.4549 0.2982 0.7292 11.00000 0.05 0.87 Q11 1 0.4507 0.3388 0.7270 11.00000 0.05 0.78 Q12 1 0.5322 0.3964 0.7215 11.00000 0.05 0.75 Q13 1 0.4881 0.3704 0.6788 11.00000 0.05 0.66 Q14 1 0.4845 0.2586 0.6713 11.00000 0.05 0.63 Q15 1 0.4356 0.1409 0.7209 11.00000 0.05 0.60 Q16 1 0.5118 0.4111 0.3096 11.00000 0.05 0.60 Q17 1 0.5000 0.0721 0.7500 10.50000 0.05 0.60 Q18 1 0.5166 0.2410 0.3719 11.00000 0.05 0.58 Q19 1 0.4889 0.3215 0.7195 11.00000 0.05 0.56 Q20 1 0.5562 0.5326 0.9086 11.00000 0.05 0.54 Q21 1 0.4669 0.4167 0.2486 11.00000 0.05 0.53 Q22 1 0.4855 0.4212 0.6714 11.00000 0.05 0.53 Q23 1 0.5180 0.3747 0.2708 11.00000 0.05 0.52 Q24 1 0.1697 0.0883 0.3502 11.00000 0.05 0.49 Q25 1 0.5688 0.4658 0.6860 11.00000 0.05 0.48 Q26 1 0.4742 0.1808 0.6332 11.00000 0.05 0.47 Q27 1 0.6249 0.4168 0.6205 11.00000 0.05 0.47 Q28 1 0.4620 0.4006 0.4372 11.00000 0.05 0.47 Q29 1 0.4416 0.3764 0.3199 11.00000 0.05 0.46 ; _shelx_res_checksum 54687 _shelx_hkl_file ; -2 0 0 8123.29 471.25 -4 0 0 1498.05 83.99 6 0 0 2391.66 133.89 -6 0 0 2390.26 133.69 8 0 0 1053.09 61.79 -8 0 0 1030.60 61.39 -10 0 0 2014.70 115.79 10 0 0 2021.20 116.49 -12 0 0 1941.51 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-0.6930 18 12 3 -2.5185 0.0683 18 12 4 10.6876 -0.0669 18 12 5 14.0073 -0.2909 18 12 6 -4.2997 -0.2812 18 12 7 9.1285 0.5623 18 14 0 -6.3340 0.6578 18 14 1 2.7968 0.2922 18 14 2 -10.6392 -0.4669 18 14 3 15.9043 -0.3247 18 14 4 21.4143 -0.3241 18 14 5 10.6280 0.7532 18 14 6 13.6096 -0.8661 18 16 0 15.9700 -0.1517 18 16 1 7.8098 0.4197 18 16 2 -19.9058 0.5619 18 16 3 -2.6234 -0.2394 18 16 4 -5.8600 -0.5555 18 16 5 -10.5591 -0.1299 18 18 0 -22.1409 -1.2913 18 18 1 -11.7032 -0.7531 18 18 2 -32.7232 -0.1754 18 18 3 -1.7113 -0.1316 18 18 4 43.7657 0.0022 18 20 0 -24.0241 -0.0065 18 20 1 -23.9527 -1.1681 18 20 2 -21.2074 -0.6350 18 22 0 -29.4461 3.1825 19 1 0 5.0394 8.1126 19 1 1 -5.5200 0.9662 19 1 2 -6.6841 -6.4404 19 1 3 -1.2630 1.5524 19 1 4 -14.9371 5.9622 19 1 5 -26.9889 -0.2795 19 1 6 -5.9752 -5.2858 19 1 7 -12.5302 1.5216 19 1 8 13.1166 4.9069 19 3 0 -4.3973 -1.2807 19 3 1 -3.7564 3.5049 19 3 2 -14.3920 0.1289 19 3 3 -8.4993 -4.3267 19 3 4 -10.1410 0.1035 19 3 5 -13.0948 4.9617 19 3 6 0.0917 0.1514 19 3 7 -19.3783 -2.6715 19 3 8 -1.0822 0.8759 19 5 0 -2.9802 -3.0088 19 5 1 -7.3917 0.8423 19 5 2 0.4829 2.4891 19 5 3 4.1857 0.1572 19 5 4 -2.7836 -3.0221 19 5 5 -12.2550 -0.7178 19 5 6 8.6905 3.0210 19 5 7 -4.9376 -0.3980 19 5 8 -29.7646 -1.0693 19 7 0 -6.0023 1.0886 19 7 1 4.6723 -2.5390 19 7 2 9.6090 0.4974 19 7 3 1.8755 2.1147 19 7 4 -2.0663 0.6276 19 7 5 -14.2448 -2.4616 19 7 6 2.9133 -0.3452 19 7 7 -1.6701 1.3750 19 9 0 9.0081 1.8182 19 9 1 6.8689 0.2262 19 9 2 -0.7648 -1.4005 19 9 3 8.9224 -0.6117 19 9 4 -13.9850 1.1294 19 9 5 -5.6430 0.5960 19 9 6 7.2162 -2.2213 19 9 7 46.8142 -1.9198 19 11 0 -10.8819 -0.2874 19 11 2 7.0182 -0.2400 19 11 3 18.6845 -0.8398 19 11 4 -8.1580 -1.1820 19 11 5 -6.3696 1.2862 19 11 6 24.8543 -0.3928 19 13 1 -9.4219 -0.0839 19 13 2 -9.0594 1.0640 19 13 3 -6.5413 0.1284 19 13 4 -9.6628 -0.9456 19 13 5 -2.5964 -0.9162 19 13 6 -22.2561 1.4275 19 15 0 0.2000 -0.1319 19 15 1 13.4138 -1.3481 19 15 2 18.0784 -0.3677 19 15 3 -9.8179 0.3869 19 15 4 -35.8403 0.6674 19 15 5 -14.4867 -1.8676 19 17 0 -12.8824 1.1427 19 17 1 -0.1020 -0.7946 19 17 2 19.4084 -0.4344 19 17 3 35.0011 -1.9044 19 19 0 -3.8213 0.2846 19 19 1 25.6815 -0.3058 19 19 2 26.5389 -0.2396 19 21 0 22.0367 -0.3763 20 0 0 -13.8406 -16.9936 20 0 2 9.3495 16.6351 20 0 4 14.8756 -17.2908 20 0 6 9.6842 14.5030 20 2 0 1.0923 -1.6598 20 2 1 -7.1521 -4.1112 20 2 2 16.5466 -1.4750 20 2 3 3.9117 3.5831 20 2 4 33.0980 1.9846 20 2 5 17.7164 -3.9851 20 2 6 21.3698 -0.9346 20 2 7 7.3666 3.3094 20 4 0 5.6214 4.3986 20 4 1 8.2039 -0.7701 20 4 2 24.9433 -1.0983 20 4 3 -2.1544 -0.3162 20 4 4 10.0539 1.5272 20 4 5 -1.3325 1.2774 20 4 6 10.7772 -0.7667 20 4 7 5.8897 -0.2018 20 6 0 5.9804 -0.3664 20 6 1 -7.2419 1.0160 20 6 2 -3.9770 0.0897 20 6 3 1.7440 -0.3049 20 6 4 5.8948 0.1062 20 6 5 13.8246 1.4171 20 6 6 -10.9514 0.8599 20 6 7 20.6651 0.4388 20 8 0 1.1818 -1.0736 20 8 1 0.1986 0.5903 20 8 2 -15.1716 -0.1540 20 8 3 -6.9245 -0.0799 20 8 4 11.6561 -0.4649 20 8 5 19.7444 0.1249 20 8 6 18.4710 0.2994 20 10 0 -4.7111 0.0974 20 10 2 0.4283 0.9150 20 10 3 -7.2891 0.0640 20 10 4 17.4223 -0.3701 20 10 5 19.5273 -0.6912 20 10 6 -7.3718 0.0306 20 12 0 -4.4418 0.1325 20 12 1 -0.7889 -0.3458 20 12 2 -13.8092 -0.0892 20 12 3 -27.0221 0.0753 20 12 4 28.2787 0.2576 20 12 5 0.3656 -0.9824 20 14 0 1.4412 0.3979 20 14 1 23.8239 -0.1732 20 14 2 21.1965 -0.2028 20 14 3 -18.0477 0.2447 20 14 4 1.6784 0.6833 20 16 0 -1.8576 0.4055 20 16 2 6.3373 0.0142 20 16 3 0.3092 -0.4455 20 18 0 45.2195 -0.7053 20 18 1 -23.2326 0.2014 20 18 2 -50.0610 0.1024 20 20 0 -2.4848 -0.1325 21 1 0 2.1819 7.7213 21 1 1 14.5872 0.3909 21 1 2 -5.1510 -6.2738 21 1 3 3.3787 0.4184 21 1 4 -13.8527 5.3319 21 1 5 13.0313 -2.1349 21 1 6 -11.0747 -5.1483 21 3 0 5.0362 -1.3807 21 3 1 10.4825 2.8602 21 3 2 -11.3667 0.1303 21 3 3 4.9102 -4.2736 21 3 4 -33.4584 0.1052 21 3 5 2.4857 3.3260 21 3 6 -8.4905 -0.9124 21 5 0 -8.1052 -3.1668 21 5 1 -9.9510 0.2387 21 5 2 -15.0974 2.0472 21 5 3 -3.4847 0.6969 21 5 4 7.8224 -2.7730 21 5 5 -10.7942 -0.3899 21 5 6 11.4350 2.2617 21 7 0 2.5627 0.3644 21 7 1 -0.5071 -2.2647 21 7 2 1.3174 -0.1328 21 7 3 -15.7146 2.0606 21 7 4 5.5803 1.3231 21 7 5 -16.4734 -1.1409 21 7 6 -25.4529 0.1217 21 9 0 -2.3042 1.2319 21 9 1 4.2024 0.4443 21 9 2 8.1250 -1.1470 21 9 3 14.0778 -0.8912 21 9 4 -12.7484 2.1237 21 9 5 -36.0225 1.2556 21 11 0 1.8880 -0.1997 21 11 2 -10.7701 0.4717 21 11 3 35.6372 -0.6820 21 11 4 -32.1583 -0.6886 21 11 5 -28.5550 1.0681 21 13 0 8.4137 -0.7434 21 13 1 3.3687 -0.1090 21 13 2 10.3036 1.3826 21 13 3 8.6144 1.0128 21 13 4 -2.3927 -0.7903 21 15 0 -27.3408 0.2809 21 15 1 -11.2877 -0.0271 21 15 2 -10.0898 -0.8018 21 15 3 17.8966 1.5557 21 17 0 -10.9967 0.5267 21 17 1 3.1499 1.4785 21 19 0 -19.5676 1.1676 22 0 0 12.0051 -15.2246 22 0 2 2.2924 16.2418 22 0 4 8.1659 -15.2043 22 0 6 4.1723 14.2789 22 2 0 -4.7542 -1.4636 22 2 1 2.1535 -3.0157 22 2 2 5.2324 -0.9683 22 2 3 -10.1118 3.4329 22 2 4 12.9786 1.7285 22 2 5 -8.8902 -4.7510 22 2 6 2.9866 -1.0034 22 4 0 -16.5393 3.9574 22 4 1 -5.4547 -0.4134 22 4 2 1.0871 -1.3945 22 4 3 7.0040 -0.7977 22 4 4 1.5366 1.1712 22 4 5 6.5098 -0.3777 22 6 0 2.5472 -0.5145 22 6 1 4.7282 1.1615 22 6 2 -0.5249 -0.2812 22 6 3 8.7950 -1.0100 22 6 4 -17.3902 -0.4092 22 6 5 6.8216 -0.0107 22 8 0 0.9494 -1.1290 22 8 1 2.6881 0.1977 22 8 3 -9.2566 -0.1887 22 8 4 -16.1036 -1.0413 22 8 5 28.1260 -0.3184 22 10 0 -5.5086 0.1080 22 10 1 -0.8302 -0.3975 22 10 2 7.5709 1.1109 22 10 3 -41.4669 0.6541 22 10 4 3.7551 0.4208 22 12 0 0.5601 0.5933 22 12 1 11.4557 0.1875 22 12 2 -21.3690 -0.3950 22 12 3 6.8598 1.5851 22 14 0 -2.2148 -0.1027 22 14 1 -0.9250 0.3333 22 14 2 -11.3532 -0.7040 22 16 0 8.8475 -0.3568 22 16 1 9.7757 0.2911 22 18 0 32.9530 -0.4348 23 1 0 3.3954 7.1089 23 1 1 -7.2808 1.5435 23 1 2 -3.7869 -4.9155 23 1 3 11.0527 1.9914 23 1 4 4.2262 5.2977 23 1 5 6.1760 -0.4060 23 3 0 2.9684 -1.0351 23 3 1 -7.2765 3.0615 23 3 2 -15.5880 0.2096 23 3 3 3.7678 -3.2683 23 3 4 -8.2982 0.7856 23 3 5 12.1241 3.1918 23 5 0 3.3132 -2.0718 23 5 1 6.5943 0.1444 23 5 2 -3.1743 2.1087 23 5 3 5.4909 -0.1937 23 7 0 6.2875 1.0373 23 7 1 9.1057 -2.2192 23 7 3 5.4745 1.2520 23 7 4 19.5527 -1.1020 23 9 0 -3.9567 1.4871 23 9 1 -13.3379 0.8997 23 9 2 -8.1081 -2.0668 23 11 0 6.1986 -1.0091 23 11 1 -25.9125 1.7063 23 11 2 29.6776 0.2152 23 13 0 19.0784 -1.2751 23 13 1 -1.2834 -0.6071 23 13 2 -10.1201 1.5690 23 15 0 9.7036 0.7099 23 15 1 1.2613 -2.2431 24 0 0 -14.2491 -14.0881 24 0 2 -2.0409 14.0717 24 0 4 -10.1717 -14.6865 24 2 0 -11.5316 -0.9057 24 2 1 -10.0560 -3.0696 24 2 2 10.7419 -1.4437 24 2 3 -24.6890 4.8101 24 2 4 -6.8449 0.5729 24 4 0 8.2976 3.7179 24 4 1 3.4857 0.0772 24 4 2 22.6052 -1.0814 24 4 3 -1.5902 0.0353 24 4 4 -9.2477 1.5215 24 6 0 0.8760 -0.5547 24 6 1 2.8835 0.9884 24 6 2 0.2975 0.2066 24 6 3 -7.4580 -0.3265 24 8 0 -3.7468 -1.5570 24 8 1 10.6294 0.5125 24 8 2 0.4192 0.3568 24 8 3 4.2759 -0.0813 24 10 0 5.5720 -0.0051 24 10 1 18.4397 -1.4158 24 10 2 -12.9988 -0.4518 24 12 0 4.8476 0.7036 24 12 1 -1.4367 -1.2297 24 14 0 -24.4346 0.1016 25 1 0 6.9254 5.7694 25 1 1 11.3249 -0.1929 25 1 2 -1.9518 -5.2108 25 1 3 2.9489 1.1298 25 3 0 17.3828 -1.8712 25 3 1 9.9090 2.1435 25 3 2 -2.1805 -1.3868 25 3 3 -2.7587 -2.7219 25 5 0 9.6489 -2.6185 25 5 1 -14.3127 0.3505 25 5 2 -11.5548 2.3590 25 7 0 -0.4322 1.4219 25 7 1 -15.6762 -1.8815 25 7 2 12.7538 1.0334 25 9 0 -13.4850 1.9886 25 9 1 -6.6861 0.6423 25 11 0 -24.2058 -0.6014 25 11 1 13.1087 1.0477 25 13 0 2.8868 -1.4340 26 0 0 4.3111 -12.4558 26 0 2 -6.3627 13.9452 26 2 0 -4.6192 -1.1500 26 2 1 -6.1022 -4.0562 26 2 2 -5.3349 -0.1248 26 4 0 -24.2862 3.9836 26 4 1 -10.8938 -0.0713 26 4 2 14.3485 -1.5973 26 6 0 -12.6687 -0.6275 26 6 1 7.3056 1.1605 26 8 0 2.7089 -1.4176 26 8 1 -2.0508 0.1985 26 10 0 22.6078 -0.0172 27 1 0 -7.9153 6.1969 27 1 1 7.7910 -0.3182 27 3 0 -9.6154 -0.5065 27 3 1 24.6079 2.1007 27 5 0 10.9515 -3.0615 27 7 0 11.2119 0.0306 28 0 0 15.5560 -13.9125 28 2 0 21.3984 -0.6811 0 0 0 0.0 0.0 ; _shelx_fab_checksum 82118 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.500000 0.40038(2) 0.750000 0.03124(14) Uani 1 2 d S T P . . Ir2 Ir 0.500000 0.23538(2) 0.750000 0.03587(15) Uani 1 2 d S T P . . Cl1 Cl 0.43426(6) 0.31789(7) 0.71571(10) 0.0262(4) Uani 1 1 d . . . . . F1 F 0.6499(2) 0.5542(2) 0.9546(3) 0.0696(16) Uani 1 1 d . . . . . N1 N 0.5029(2) 0.4074(2) 0.6507(4) 0.0307(15) Uani 1 1 d . . . . . N3 N 0.4511(2) 0.2270(3) 0.6234(4) 0.0412(18) Uani 1 1 d . . . . . N2 N 0.5587(2) 0.4278(3) 0.6145(4) 0.0348(15) Uani 1 1 d . . . . . N4 N 0.3681(3) 0.1989(3) 0.5144(4) 0.050(2) Uani 1 1 d . . . . . C13 C 0.6138(3) 0.4918(3) 0.5931(5) 0.043(2) Uani 1 1 d . . . . . H13 H 0.582472 0.515420 0.561866 0.052 Uiso 1 1 calc R U . . . C8 C 0.6103(3) 0.4433(3) 0.6253(5) 0.0363(19) Uani 1 1 d . . . . . C27 C 0.4759(3) 0.3927(3) 0.5708(5) 0.0351(19) Uani 1 1 d . . . . . C14 C 0.5109(3) 0.4036(3) 0.5483(5) 0.0354(19) Uani 1 1 d . . . . . C5 C 0.6296(3) 0.4966(3) 0.7778(5) 0.043(2) Uani 1 1 d . . . . . H5 H 0.644971 0.498862 0.748933 0.052 Uiso 1 1 calc R U . . . C26 C 0.4180(3) 0.3732(3) 0.5111(5) 0.0354(19) Uani 1 1 d . . . . . F2 F 0.4025(3) 0.0901(3) 0.8300(4) 0.098(2) Uani 1 1 d . . . . . C15 C 0.4947(4) 0.3925(3) 0.4678(5) 0.043(2) Uani 1 1 d . . . . . C6 C 0.5838(3) 0.4622(3) 0.7491(4) 0.0298(17) Uani 1 1 d . . . . . C16 C 0.5309(4) 0.4010(4) 0.4445(6) 0.055(3) Uani 1 1 d . . . . . H16 H 0.567742 0.414166 0.483049 0.066 Uiso 1 1 calc R U . . . C1 C 0.5604(3) 0.4567(3) 0.7930(5) 0.041(2) Uani 1 1 d . . . . . C53 C 0.4969(4) 0.2479(3) 0.5531(6) 0.046(2) Uani 1 1 d . . . . . C36 C 0.2667(4) 0.2105(4) 0.4374(5) 0.054(2) Uani 1 1 d . . . . . H36 H 0.272388 0.248397 0.450818 0.065 Uiso 1 1 calc R U . . . C7 C 0.5515(3) 0.4314(3) 0.6746(5) 0.0346(18) Uani 1 1 d . . . . . C54 C 0.4521(3) 0.2339(3) 0.5575(5) 0.037(2) Uani 1 1 d . . . . . C19 C 0.4210(4) 0.3654(4) 0.3300(5) 0.054(2) Uani 1 1 d . . . . . H19 H 0.383719 0.353683 0.290233 0.065 Uiso 1 1 calc R U . . . C23 C 0.3079(4) 0.3420(4) 0.3936(5) 0.054(2) Uani 1 1 d . . . . . H23 H 0.270580 0.330431 0.353657 0.065 Uiso 1 1 calc R U . . . C34 C 0.4010(3) 0.2044(3) 0.5971(5) 0.040(2) Uani 1 1 d . . . . . C25 C 0.3795(3) 0.3679(3) 0.5298(5) 0.0341(18) Uani 1 1 d . . . . . H25 H 0.391159 0.374979 0.582892 0.041 Uiso 1 1 calc R U . . . C22 C 0.3446(3) 0.3481(4) 0.3738(5) 0.046(2) Uani 1 1 d . . . . . H22 H 0.331510 0.341253 0.319977 0.055 Uiso 1 1 calc R U . . . C20 C 0.4393(3) 0.3731(4) 0.4089(5) 0.043(2) Uani 1 1 d . . . . . C4 C 0.6532(3) 0.5277(3) 0.8481(5) 0.043(2) Uani 1 1 d . . . . . H4 H 0.684647 0.550689 0.868101 0.052 Uiso 1 1 calc R U . . . C24 C 0.3251(3) 0.3526(4) 0.4700(5) 0.048(2) Uani 1 1 d . . . . . H24 H 0.299251 0.349333 0.482306 0.058 Uiso 1 1 calc R U . . . C28 C 0.4443(4) 0.1810(4) 0.7341(6) 0.049(2) Uani 1 1 d . . . . . C21 C 0.4006(3) 0.3640(3) 0.4313(5) 0.040(2) Uani 1 1 d . . . . . C9 C 0.6571(3) 0.4100(4) 0.6725(5) 0.044(2) Uani 1 1 d . . . . . H9 H 0.654850 0.377676 0.696111 0.053 Uiso 1 1 calc R U . . . C35 C 0.3122(3) 0.1766(4) 0.4636(5) 0.050(2) Uani 1 1 d . . . . . C2 C 0.5853(3) 0.4893(3) 0.8635(5) 0.043(2) Uani 1 1 d . . . . . H2 H 0.571588 0.487321 0.894640 0.051 Uiso 1 1 calc R U . . . C48 C 0.4865(4) 0.2446(4) 0.4764(6) 0.054(3) Uani 1 1 d . . . . . C3 C 0.6286(3) 0.5232(3) 0.8867(5) 0.045(2) Uani 1 1 d . . . . . C12 C 0.6636(4) 0.5042(4) 0.6076(6) 0.057(3) Uani 1 1 d . . . . . H12 H 0.666267 0.536943 0.585259 0.068 Uiso 1 1 calc R U . . . C47 C 0.4317(4) 0.2301(4) 0.4054(6) 0.060(3) Uani 1 1 d . . . . . C42 C 0.3869(4) 0.2163(4) 0.4096(6) 0.052(2) Uani 1 1 d . . . . . C33 C 0.3924(3) 0.1796(4) 0.6526(5) 0.045(2) Uani 1 1 d . . . . . C32 C 0.3449(3) 0.1514(4) 0.6352(6) 0.055(3) Uani 1 1 d . . . . . H32 H 0.310873 0.152759 0.582281 0.066 Uiso 1 1 calc R U . . . C41 C 0.4004(4) 0.2172(4) 0.4880(5) 0.044(2) Uani 1 1 d . . . . . C40 C 0.3043(4) 0.1211(4) 0.4427(6) 0.062(3) Uani 1 1 d . . . . . H40 H 0.335257 0.098546 0.458315 0.074 Uiso 1 1 calc R U . . . C52 C 0.5529(4) 0.2602(3) 0.6246(6) 0.050(2) Uani 1 1 d . . . . . H52 H 0.559871 0.262468 0.675700 0.060 Uiso 1 1 calc R U . . . C29 C 0.4456(3) 0.1495(4) 0.7918(6) 0.048(2) Uani 1 1 d . . . . . H29 H 0.478672 0.148122 0.845665 0.058 Uiso 1 1 calc R U . . . C10 C 0.7070(4) 0.4235(5) 0.6856(6) 0.064(3) Uani 1 1 d . . . . . H10 H 0.738500 0.399951 0.716233 0.077 Uiso 1 1 calc R U . . . C37 C 0.2133(4) 0.1888(4) 0.3916(6) 0.056(3) Uani 1 1 d . . . . . H37 H 0.182379 0.212087 0.373531 0.067 Uiso 1 1 calc R U . . . C39 C 0.2512(4) 0.0993(4) 0.3992(6) 0.066(3) Uani 1 1 d . . . . . H39 H 0.245411 0.061289 0.387014 0.080 Uiso 1 1 calc R U . . . C38 C 0.2043(4) 0.1350(5) 0.3723(6) 0.072(3) Uani 1 1 d . . . . . H38 H 0.167437 0.120589 0.341185 0.086 Uiso 1 1 calc R U . . . C11 C 0.7105(4) 0.4710(4) 0.6538(6) 0.064(3) Uani 1 1 d . . . . . H11 H 0.744659 0.481292 0.663289 0.077 Uiso 1 1 calc R U . . . C43 C 0.3331(4) 0.2043(4) 0.3364(6) 0.069(3) Uani 1 1 d . . . . . H43 H 0.303010 0.196101 0.338628 0.083 Uiso 1 1 calc R U . . . C30 C 0.3998(4) 0.1210(4) 0.7710(7) 0.063(3) Uani 1 1 d . . . . . C18 C 0.4574(5) 0.3748(5) 0.3075(6) 0.072(3) Uani 1 1 d . . . . . H18 H 0.443859 0.370599 0.252978 0.087 Uiso 1 1 calc R U . . . C31 C 0.3475(4) 0.1216(4) 0.6950(7) 0.067(3) Uani 1 1 d . . . . . H31 H 0.316026 0.102897 0.684910 0.081 Uiso 1 1 calc R U . . . C17 C 0.5126(4) 0.3901(4) 0.3661(6) 0.068(3) Uani 1 1 d . . . . . H17 H 0.537803 0.393043 0.352639 0.082 Uiso 1 1 calc R U . . . C44 C 0.3238(6) 0.2043(5) 0.2615(7) 0.092(4) Uani 1 1 d . . . . . H44 H 0.287806 0.196074 0.213642 0.111 Uiso 1 1 calc R U . . . C46 C 0.4210(5) 0.2274(4) 0.3279(7) 0.077(3) Uani 1 1 d . . . . . H46 H 0.450899 0.233193 0.324380 0.092 Uiso 1 1 calc R U . . . C49 C 0.5339(5) 0.2542(4) 0.4743(8) 0.070(3) Uani 1 1 d . . . . . H49 H 0.528385 0.252491 0.424186 0.084 Uiso 1 1 calc R U . . . C51 C 0.5967(4) 0.2689(4) 0.6183(7) 0.060(3) Uani 1 1 d . . . . . H51 H 0.633333 0.276900 0.665040 0.072 Uiso 1 1 calc R U . . . C50 C 0.5859(4) 0.2656(5) 0.5429(7) 0.074(3) Uani 1 1 d . . . . . H50 H 0.615706 0.271471 0.539136 0.088 Uiso 1 1 calc R U . . . C45 C 0.3675(6) 0.2164(5) 0.2576(7) 0.090(4) Uani 1 1 d . . . . . H45 H 0.361118 0.217167 0.206791 0.108 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.0276(2) 0.0381(3) 0.0294(3) 0.000 0.0179(2) 0.000 Ir2 0.0269(2) 0.0416(3) 0.0361(3) 0.000 0.0173(2) 0.000 Cl1 0.0191(7) 0.0298(9) 0.0266(9) 0.0019(8) 0.0120(7) 0.0005(8) F1 0.086(4) 0.077(4) 0.056(3) -0.031(3) 0.048(3) -0.036(3) N1 0.029(3) 0.024(3) 0.038(4) 0.001(3) 0.019(3) 0.000(3) N3 0.011(3) 0.053(5) 0.040(4) -0.009(3) 0.005(3) -0.012(3) N2 0.036(3) 0.044(4) 0.029(4) 0.001(3) 0.021(3) -0.007(3) N4 0.038(4) 0.062(5) 0.045(5) -0.005(4) 0.021(4) -0.009(4) C13 0.042(5) 0.038(5) 0.056(6) 0.000(4) 0.033(5) -0.004(4) C8 0.036(4) 0.043(5) 0.041(5) -0.001(4) 0.029(4) 0.005(4) C27 0.038(4) 0.035(5) 0.025(4) 0.004(3) 0.014(4) 0.003(4) C14 0.037(4) 0.043(5) 0.031(5) 0.004(4) 0.023(4) 0.001(4) C5 0.041(5) 0.049(5) 0.043(5) 0.002(4) 0.027(4) 0.003(4) C26 0.030(4) 0.032(4) 0.035(5) 0.004(4) 0.015(4) 0.003(4) F2 0.096(5) 0.110(5) 0.096(5) 0.027(4) 0.063(4) -0.027(4) C15 0.054(5) 0.040(5) 0.049(6) 0.004(4) 0.038(5) 0.001(4) C6 0.026(4) 0.031(4) 0.036(4) -0.010(4) 0.021(3) -0.006(3) C16 0.055(6) 0.075(7) 0.047(6) -0.007(5) 0.036(5) -0.011(5) C1 0.036(4) 0.037(5) 0.053(5) 0.004(4) 0.027(4) 0.016(4) C53 0.046(5) 0.038(5) 0.062(6) -0.001(5) 0.037(5) 0.003(4) C36 0.045(5) 0.061(6) 0.052(6) -0.007(5) 0.027(5) -0.007(5) C7 0.029(4) 0.042(5) 0.030(4) 0.002(4) 0.016(3) 0.006(4) C54 0.053(5) 0.038(5) 0.029(5) -0.005(4) 0.029(4) -0.003(4) C19 0.055(5) 0.083(7) 0.029(5) -0.003(5) 0.027(4) -0.013(5) C23 0.041(5) 0.070(6) 0.035(5) 0.002(5) 0.014(4) -0.009(5) C34 0.033(4) 0.051(5) 0.022(4) -0.008(4) 0.008(4) -0.007(4) C25 0.031(4) 0.045(5) 0.028(4) -0.001(4) 0.019(4) -0.003(4) C22 0.046(5) 0.061(6) 0.029(5) -0.004(4) 0.021(4) -0.007(5) C20 0.046(5) 0.050(5) 0.037(5) -0.001(4) 0.027(4) -0.006(4) C4 0.039(4) 0.044(5) 0.049(6) -0.006(4) 0.027(4) -0.013(4) C24 0.042(5) 0.059(6) 0.049(6) 0.003(5) 0.031(5) 0.002(4) C28 0.056(5) 0.046(5) 0.058(6) 0.007(5) 0.041(5) 0.006(5) C21 0.044(5) 0.044(5) 0.029(5) 0.003(4) 0.020(4) 0.006(4) C9 0.040(5) 0.047(5) 0.048(5) 0.014(4) 0.027(4) 0.007(4) C35 0.031(4) 0.069(7) 0.036(5) -0.017(5) 0.012(4) -0.017(5) C2 0.048(5) 0.057(6) 0.028(5) -0.012(4) 0.025(4) -0.006(4) C48 0.068(7) 0.044(5) 0.062(7) 0.000(5) 0.045(6) 0.000(5) C3 0.036(4) 0.047(5) 0.035(5) -0.017(4) 0.011(4) -0.020(4) C12 0.065(6) 0.061(6) 0.053(6) 0.004(5) 0.040(5) -0.017(5) C47 0.065(6) 0.064(7) 0.048(6) 0.000(5) 0.033(5) 0.005(5) C42 0.060(6) 0.048(6) 0.052(6) -0.003(5) 0.035(5) 0.001(5) C33 0.045(5) 0.047(5) 0.041(5) -0.002(5) 0.025(4) -0.003(5) C32 0.036(5) 0.070(7) 0.053(6) -0.014(5) 0.024(5) -0.017(5) C41 0.050(5) 0.046(5) 0.039(5) -0.004(4) 0.028(4) -0.003(4) C40 0.047(5) 0.062(7) 0.062(7) -0.013(5) 0.024(5) -0.007(5) C52 0.049(5) 0.046(6) 0.070(7) -0.004(5) 0.043(5) 0.001(4) C29 0.040(5) 0.045(5) 0.058(6) 0.003(5) 0.029(5) -0.003(4) C10 0.042(5) 0.079(7) 0.062(7) 0.012(6) 0.027(5) 0.012(5) C37 0.038(5) 0.062(7) 0.058(6) -0.012(5) 0.024(5) -0.010(5) C39 0.070(7) 0.060(7) 0.064(7) -0.034(5) 0.038(6) -0.035(6) C38 0.039(5) 0.105(9) 0.069(7) -0.018(7) 0.031(5) -0.020(6) C11 0.050(6) 0.085(8) 0.069(7) 0.003(6) 0.042(5) 0.000(6) C43 0.059(6) 0.080(8) 0.052(7) -0.017(6) 0.024(5) -0.016(6) C30 0.077(7) 0.054(6) 0.076(8) 0.009(6) 0.056(7) -0.001(6) C18 0.089(8) 0.090(8) 0.033(6) -0.009(6) 0.034(6) -0.014(7) C31 0.066(7) 0.066(7) 0.077(8) 0.002(6) 0.047(6) -0.028(6) C17 0.078(7) 0.097(9) 0.055(7) -0.007(6) 0.053(6) -0.010(6) C44 0.095(9) 0.104(10) 0.049(7) -0.027(7) 0.028(7) -0.027(8) C46 0.105(9) 0.087(9) 0.080(9) -0.003(7) 0.078(8) -0.004(7) C49 0.081(8) 0.066(7) 0.095(9) 0.000(6) 0.070(8) -0.009(6) C51 0.045(5) 0.063(7) 0.081(8) -0.009(6) 0.043(6) -0.008(5) C50 0.062(7) 0.099(9) 0.085(9) -0.007(7) 0.057(7) -0.015(6) C45 0.093(9) 0.111(10) 0.061(8) -0.023(7) 0.044(8) -0.038(8) 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' Cl Cl 0.1484 0.1585 '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' Ir Ir -1.4442 7.9887 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Ir1 Cl1 78.43(8) . 2_656 ? N1 Ir1 Cl1 105.14(16) . . ? N1 Ir1 Cl1 82.14(16) . 2_656 ? N1 Ir1 Cl1 105.15(16) 2_656 2_656 ? N1 Ir1 Cl1 82.14(16) 2_656 . ? N1 Ir1 N1 170.8(3) . 2_656 ? C1 Ir1 Cl1 170.3(2) . . ? C1 Ir1 Cl1 170.3(2) 2_656 2_656 ? C1 Ir1 Cl1 94.4(2) . 2_656 ? C1 Ir1 Cl1 94.4(2) 2_656 . ? C1 Ir1 N1 80.0(3) 2_656 2_656 ? C1 Ir1 N1 93.6(3) . 2_656 ? C1 Ir1 N1 80.0(3) . . ? C1 Ir1 N1 93.6(3) 2_656 . ? C1 Ir1 C1 93.3(4) . 2_656 ? Cl1 Ir2 Cl1 78.41(8) 2_656 . ? N3 Ir2 Cl1 83.54(18) 2_656 2_656 ? N3 Ir2 Cl1 105.19(18) . 2_656 ? N3 Ir2 Cl1 105.19(18) 2_656 . ? N3 Ir2 Cl1 83.54(18) . . ? N3 Ir2 N3 168.9(4) . 2_656 ? C28 Ir2 Cl1 168.5(3) 2_656 . ? C28 Ir2 Cl1 168.5(3) . 2_656 ? C28 Ir2 Cl1 92.9(2) 2_656 2_656 ? C28 Ir2 Cl1 92.9(2) . . ? C28 Ir2 N3 80.9(3) . . ? C28 Ir2 N3 91.7(3) 2_656 . ? C28 Ir2 N3 80.9(3) 2_656 2_656 ? C28 Ir2 N3 91.7(3) . 2_656 ? C28 Ir2 C28 96.7(5) . 2_656 ? Ir1 Cl1 Ir2 101.58(6) . . ? C27 N1 Ir1 143.7(5) . . ? C7 N1 Ir1 109.7(5) . . ? C7 N1 C27 106.2(6) . . ? C54 N3 Ir2 143.0(5) . . ? C34 N3 Ir2 108.3(5) . . ? C34 N3 C54 108.6(6) . . ? C14 N2 C8 128.8(6) . . ? C14 N2 C7 107.0(6) . . ? C7 N2 C8 124.1(6) . . ? C34 N4 C35 126.5(7) . . ? C34 N4 C41 107.4(7) . . ? C41 N4 C35 126.0(7) . . ? C8 C13 H13 121.0 . . ? C12 C13 H13 121.0 . . ? C12 C13 C8 117.9(8) . . ? C13 C8 N2 121.3(7) . . ? C13 C8 C9 120.1(7) . . ? C9 C8 N2 118.5(7) . . ? N1 C27 C14 109.3(7) . . ? N1 C27 C26 129.5(7) . . ? C14 C27 C26 120.9(7) . . ? N2 C14 C27 106.5(7) . . ? N2 C14 C15 130.5(7) . . ? C27 C14 C15 122.9(7) . . ? C6 C5 H5 119.2 . . ? C6 C5 C4 121.5(8) . . ? C4 C5 H5 119.2 . . ? C25 C26 C27 122.1(7) . . ? C21 C26 C27 117.0(7) . . ? C21 C26 C25 120.6(7) . . ? C16 C15 C14 123.9(8) . . ? C20 C15 C14 117.4(7) . . ? C20 C15 C16 118.7(8) . . ? C5 C6 C1 120.4(7) . . ? C5 C6 C7 128.5(7) . . ? C1 C6 C7 111.0(6) . . ? C15 C16 H16 119.5 . . ? C17 C16 C15 121.0(9) . . ? C17 C16 H16 119.5 . . ? C6 C1 Ir1 115.4(6) . . ? C2 C1 Ir1 128.3(6) . . ? C2 C1 C6 116.2(7) . . ? C54 C53 C52 122.2(8) . . ? C48 C53 C54 117.9(8) . . ? C48 C53 C52 119.7(8) . . ? C35 C36 H36 120.2 . . ? C37 C36 H36 120.2 . . ? C37 C36 C35 119.7(9) . . ? N1 C7 N2 110.7(6) . . ? N1 C7 C6 119.9(7) . . ? N2 C7 C6 128.8(7) . . ? N3 C54 C53 131.3(8) . . ? N3 C54 C41 108.3(7) . . ? C41 C54 C53 119.9(8) . . ? C20 C19 H19 119.4 . . ? C20 C19 C18 121.2(9) . . ? C18 C19 H19 119.4 . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C24 C23 C22 120.4(8) . . ? N3 C34 N4 109.5(7) . . ? N3 C34 C33 121.6(7) . . ? N4 C34 C33 127.5(7) . . ? C26 C25 H25 120.3 . . ? C24 C25 C26 119.4(8) . . ? C24 C25 H25 120.3 . . ? C23 C22 H22 119.0 . . ? C23 C22 C21 122.0(8) . . ? C21 C22 H22 119.0 . . ? C15 C20 C21 120.0(8) . . ? C19 C20 C15 119.2(8) . . ? C19 C20 C21 120.7(8) . . ? C5 C4 H4 121.7 . . ? C3 C4 C5 116.5(8) . . ? C3 C4 H4 121.7 . . ? C23 C24 C25 120.9(8) . . ? C23 C24 H24 119.5 . . ? C25 C24 H24 119.5 . . ? C33 C28 Ir2 114.4(6) . . ? C29 C28 Ir2 129.0(7) . . ? C29 C28 C33 116.1(8) . . ? C26 C21 C20 121.5(7) . . ? C22 C21 C26 116.6(7) . . ? C22 C21 C20 121.8(8) . . ? C8 C9 H9 119.7 . . ? C10 C9 C8 120.5(8) . . ? C10 C9 H9 119.7 . . ? C36 C35 N4 119.4(8) . . ? C36 C35 C40 120.7(8) . . ? C40 C35 N4 119.8(8) . . ? C1 C2 H2 119.8 . . ? C3 C2 C1 120.4(8) . . ? C3 C2 H2 119.8 . . ? C53 C48 C47 120.5(9) . . ? C53 C48 C49 117.1(9) . . ? C47 C48 C49 122.4(10) . . ? F1 C3 C4 118.0(7) . . ? C2 C3 F1 117.2(8) . . ? C2 C3 C4 124.8(8) . . ? C13 C12 H12 118.6 . . ? C13 C12 C11 122.7(9) . . ? C11 C12 H12 118.6 . . ? C42 C47 C48 121.7(9) . . ? C42 C47 C46 117.8(9) . . ? C46 C47 C48 120.5(10) . . ? C41 C42 C47 115.4(8) . . ? C41 C42 C43 125.8(9) . . ? C43 C42 C47 118.7(9) . . ? C34 C33 C28 109.6(7) . . ? C32 C33 C34 128.9(8) . . ? C32 C33 C28 121.1(8) . . ? C33 C32 H32 119.6 . . ? C31 C32 C33 120.8(9) . . ? C31 C32 H32 119.6 . . ? C54 C41 N4 106.1(7) . . ? C54 C41 C42 124.4(8) . . ? C42 C41 N4 129.3(8) . . ? C35 C40 H40 120.4 . . ? C39 C40 C35 119.3(9) . . ? C39 C40 H40 120.4 . . ? C53 C52 H52 119.8 . . ? C51 C52 C53 120.3(9) . . ? C51 C52 H52 119.8 . . ? C28 C29 H29 119.9 . . ? C30 C29 C28 120.3(9) . . ? C30 C29 H29 119.9 . . ? C9 C10 H10 120.3 . . ? C11 C10 C9 119.4(9) . . ? C11 C10 H10 120.3 . . ? C36 C37 H37 119.4 . . ? C38 C37 C36 121.2(9) . . ? C38 C37 H37 119.4 . . ? C40 C39 H39 120.3 . . ? C40 C39 C38 119.5(9) . . ? C38 C39 H39 120.3 . . ? C37 C38 C39 119.6(9) . . ? C37 C38 H38 120.2 . . ? C39 C38 H38 120.2 . . ? C12 C11 H11 120.4 . . ? C10 C11 C12 119.2(9) . . ? C10 C11 H11 120.4 . . ? C42 C43 H43 119.2 . . ? C44 C43 C42 121.6(10) . . ? C44 C43 H43 119.2 . . ? F2 C30 C31 115.4(9) . . ? C29 C30 F2 118.7(10) . . ? C29 C30 C31 125.8(10) . . ? C19 C18 H18 120.2 . . ? C17 C18 C19 119.6(9) . . ? C17 C18 H18 120.2 . . ? C32 C31 C30 115.6(8) . . ? C32 C31 H31 122.2 . . ? C30 C31 H31 122.2 . . ? C16 C17 H17 120.0 . . ? C18 C17 C16 120.0(9) . . ? C18 C17 H17 120.0 . . ? C43 C44 H44 120.2 . . ? C45 C44 C43 119.6(11) . . ? C45 C44 H44 120.2 . . ? C47 C46 H46 119.3 . . ? C45 C46 C47 121.5(11) . . ? C45 C46 H46 119.3 . . ? C48 C49 H49 119.3 . . ? C50 C49 C48 121.4(11) . . ? C50 C49 H49 119.3 . . ? C52 C51 H51 120.3 . . ? C50 C51 C52 119.3(10) . . ? C50 C51 H51 120.3 . . ? C49 C50 C51 122.1(9) . . ? C49 C50 H50 118.9 . . ? C51 C50 H50 118.9 . . ? C44 C45 C46 120.6(12) . . ? C44 C45 H45 119.7 . . ? C46 C45 H45 119.7 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 Cl1 2.5690(18) . ? Ir1 Cl1 2.5692(18) 2_656 ? Ir1 N1 2.095(6) . ? Ir1 N1 2.095(6) 2_656 ? Ir1 C1 1.982(8) . ? Ir1 C1 1.982(8) 2_656 ? Ir2 Cl1 2.5695(18) . ? Ir2 Cl1 2.5695(18) 2_656 ? Ir2 N3 2.089(7) 2_656 ? Ir2 N3 2.089(7) . ? Ir2 C28 1.973(9) . ? Ir2 C28 1.973(9) 2_656 ? F1 C3 1.358(9) . ? N1 C27 1.369(9) . ? N1 C7 1.341(9) . ? N3 C54 1.380(10) . ? N3 C34 1.350(9) . ? N2 C8 1.455(9) . ? N2 C14 1.372(9) . ? N2 C7 1.373(9) . ? N4 C34 1.364(10) . ? N4 C35 1.430(10) . ? N4 C41 1.424(10) . ? C13 H13 0.9400 . ? C13 C8 1.376(11) . ? C13 C12 1.349(11) . ? C8 C9 1.376(10) . ? C27 C14 1.388(11) . ? C27 C26 1.463(10) . ? C14 C15 1.440(11) . ? C5 H5 0.9400 . ? C5 C6 1.384(10) . ? C5 C4 1.386(11) . ? C26 C25 1.408(10) . ? C26 C21 1.406(11) . ? F2 C30 1.381(11) . ? C15 C16 1.424(11) . ? C15 C20 1.412(11) . ? C6 C1 1.433(10) . ? C6 C7 1.432(10) . ? C16 H16 0.9400 . ? C16 C17 1.379(12) . ? C1 C2 1.403(11) . ? C53 C54 1.420(11) . ? C53 C48 1.411(12) . ? C53 C52 1.439(12) . ? C36 H36 0.9400 . ? C36 C35 1.379(12) . ? C36 C37 1.371(11) . ? C54 C41 1.386(11) . ? C19 H19 0.9400 . ? C19 C20 1.376(11) . ? C19 C18 1.419(13) . ? C23 H23 0.9400 . ? C23 C22 1.375(12) . ? C23 C24 1.350(11) . ? C34 C33 1.437(11) . ? C25 H25 0.9400 . ? C25 C24 1.367(10) . ? C22 H22 0.9400 . ? C22 C21 1.393(11) . ? C20 C21 1.483(11) . ? C4 H4 0.9400 . ? C4 C3 1.364(11) . ? C24 H24 0.9400 . ? C28 C33 1.441(12) . ? C28 C29 1.388(12) . ? C9 H9 0.9400 . ? C9 C10 1.374(11) . ? C35 C40 1.383(12) . ? C2 H2 0.9400 . ? C2 C3 1.344(11) . ? C48 C47 1.429(13) . ? C48 C49 1.447(13) . ? C12 H12 0.9400 . ? C12 C11 1.375(13) . ? C47 C42 1.419(13) . ? C47 C46 1.422(13) . ? C42 C41 1.403(12) . ? C42 C43 1.415(12) . ? C33 C32 1.401(11) . ? C32 H32 0.9400 . ? C32 C31 1.382(13) . ? C40 H40 0.9400 . ? C40 C39 1.364(12) . ? C52 H52 0.9400 . ? C52 C51 1.394(12) . ? C29 H29 0.9400 . ? C29 C30 1.341(12) . ? C10 H10 0.9400 . ? C10 C11 1.352(13) . ? C37 H37 0.9400 . ? C37 C38 1.337(13) . ? C39 H39 0.9400 . ? C39 C38 1.431(14) . ? C38 H38 0.9400 . ? C11 H11 0.9400 . ? C43 H43 0.9400 . ? C43 C44 1.389(15) . ? C30 C31 1.389(14) . ? C18 H18 0.9400 . ? C18 C17 1.376(13) . ? C31 H31 0.9400 . ? C17 H17 0.9400 . ? C44 H44 0.9400 . ? C44 C45 1.373(16) . ? C46 H46 0.9400 . ? C46 C45 1.385(15) . ? C49 H49 0.9400 . ? C49 C50 1.353(14) . ? C51 H51 0.9400 . ? C51 C50 1.380(14) . ? C50 H50 0.9400 . ? C45 H45 0.9400 . ? 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 _geom_torsion_publ_flag Ir1 N1 C27 C14 -167.2(6) . . . . ? Ir1 N1 C27 C26 18.2(14) . . . . ? Ir1 N1 C7 N2 169.7(5) . . . . ? Ir1 N1 C7 C6 -18.5(8) . . . . ? Ir1 C1 C2 C3 175.6(6) . . . . ? Ir2 N3 C54 C53 6.6(15) . . . . ? Ir2 N3 C54 C41 178.5(7) . . . . ? Ir2 N3 C34 N4 179.5(5) . . . . ? Ir2 N3 C34 C33 -13.2(10) . . . . ? Ir2 C28 C33 C34 19.3(9) . . . . ? Ir2 C28 C33 C32 -167.7(7) . . . . ? Ir2 C28 C29 C30 169.7(7) . . . . ? N1 C27 C14 N2 -2.9(9) . . . . ? N1 C27 C14 C15 179.8(7) . . . . ? N1 C27 C26 C25 1.6(13) . . . . ? N1 C27 C26 C21 176.5(7) . . . . ? N3 C54 C41 N4 -1.0(9) . . . . ? N3 C54 C41 C42 -177.3(8) . . . . ? N3 C34 C33 C28 -3.0(11) . . . . ? N3 C34 C33 C32 -175.4(9) . . . . ? N2 C8 C9 C10 -178.9(8) . . . . ? N2 C14 C15 C16 6.5(14) . . . . ? N2 C14 C15 C20 -172.3(8) . . . . ? N4 C34 C33 C28 161.9(8) . . . . ? N4 C34 C33 C32 -10.5(15) . . . . ? N4 C35 C40 C39 175.3(9) . . . . ? C13 C8 C9 C10 -2.4(13) . . . . ? C13 C12 C11 C10 0.8(16) . . . . ? C8 N2 C14 C27 174.7(7) . . . . ? C8 N2 C14 C15 -8.2(14) . . . . ? C8 N2 C7 N1 -171.6(7) . . . . ? C8 N2 C7 C6 17.4(12) . . . . ? C8 C13 C12 C11 -0.9(14) . . . . ? C8 C9 C10 C11 2.3(15) . . . . ? C27 N1 C7 N2 -5.6(8) . . . . ? C27 N1 C7 C6 166.3(7) . . . . ? C27 C14 C15 C16 -176.9(8) . . . . ? C27 C14 C15 C20 4.3(12) . . . . ? C27 C26 C25 C24 176.2(7) . . . . ? C27 C26 C21 C22 -176.9(7) . . . . ? C27 C26 C21 C20 0.7(11) . . . . ? C14 N2 C8 C13 80.5(11) . . . . ? C14 N2 C8 C9 -103.0(10) . . . . ? C14 N2 C7 N1 3.9(9) . . . . ? C14 N2 C7 C6 -167.1(8) . . . . ? C14 C27 C26 C25 -172.4(7) . . . . ? C14 C27 C26 C21 2.5(11) . . . . ? C14 C15 C16 C17 -179.3(9) . . . . ? C14 C15 C20 C19 175.9(8) . . . . ? C14 C15 C20 C21 -1.0(12) . . . . ? C5 C6 C1 Ir1 -174.1(6) . . . . ? C5 C6 C1 C2 2.1(11) . . . . ? C5 C6 C7 N1 -169.1(8) . . . . ? C5 C6 C7 N2 1.1(13) . . . . ? C5 C4 C3 F1 -178.4(7) . . . . ? C5 C4 C3 C2 3.1(13) . . . . ? C26 C27 C14 N2 172.2(7) . . . . ? C26 C27 C14 C15 -5.1(12) . . . . ? C26 C25 C24 C23 0.4(13) . . . . ? F2 C30 C31 C32 -178.6(9) . . . . ? C15 C16 C17 C18 5.0(16) . . . . ? C15 C20 C21 C26 -1.3(13) . . . . ? C15 C20 C21 C22 176.1(8) . . . . ? C6 C5 C4 C3 -0.9(12) . . . . ? C6 C1 C2 C3 0.0(12) . . . . ? C16 C15 C20 C19 -3.0(13) . . . . ? C16 C15 C20 C21 -179.9(8) . . . . ? C1 C6 C7 N1 6.9(10) . . . . ? C1 C6 C7 N2 177.1(7) . . . . ? C1 C2 C3 F1 178.8(7) . . . . ? C1 C2 C3 C4 -2.7(14) . . . . ? C53 C54 C41 N4 171.9(7) . . . . ? C53 C54 C41 C42 -4.4(13) . . . . ? C53 C48 C47 C42 -2.6(14) . . . . ? C53 C48 C47 C46 179.2(9) . . . . ? C53 C48 C49 C50 0.3(15) . . . . ? C53 C52 C51 C50 0.1(14) . . . . ? C36 C35 C40 C39 -3.4(15) . . . . ? C36 C37 C38 C39 -0.4(16) . . . . ? C7 N1 C27 C14 5.2(8) . . . . ? C7 N1 C27 C26 -169.3(8) . . . . ? C7 N2 C8 C13 -105.0(9) . . . . ? C7 N2 C8 C9 71.5(10) . . . . ? C7 N2 C14 C27 -0.5(8) . . . . ? C7 N2 C14 C15 176.5(8) . . . . ? C7 C6 C1 Ir1 9.5(8) . . . . ? C7 C6 C1 C2 -174.3(7) . . . . ? C54 N3 C34 N4 -3.1(9) . . . . ? C54 N3 C34 C33 164.3(7) . . . . ? C54 C53 C48 C47 2.8(13) . . . . ? C54 C53 C48 C49 -174.6(8) . . . . ? C54 C53 C52 C51 174.2(8) . . . . ? C19 C20 C21 C26 -178.2(8) . . . . ? C19 C20 C21 C22 -0.8(14) . . . . ? C19 C18 C17 C16 -5.8(17) . . . . ? C23 C22 C21 C26 0.6(13) . . . . ? C23 C22 C21 C20 -177.0(9) . . . . ? C34 N3 C54 C53 -169.4(9) . . . . ? C34 N3 C54 C41 2.5(9) . . . . ? C34 N4 C35 C36 84.9(12) . . . . ? C34 N4 C35 C40 -93.7(11) . . . . ? C34 N4 C41 C54 -0.8(9) . . . . ? C34 N4 C41 C42 175.2(9) . . . . ? C34 C33 C32 C31 168.1(9) . . . . ? C25 C26 C21 C22 -2.0(12) . . . . ? C25 C26 C21 C20 175.6(8) . . . . ? C22 C23 C24 C25 -1.9(14) . . . . ? C20 C15 C16 C17 -0.5(14) . . . . ? C20 C19 C18 C17 2.3(17) . . . . ? C4 C5 C6 C1 -1.7(12) . . . . ? C4 C5 C6 C7 174.0(8) . . . . ? C24 C23 C22 C21 1.3(15) . . . . ? C28 C33 C32 C31 -3.5(14) . . . . ? C28 C29 C30 F2 -180.0(8) . . . . ? C28 C29 C30 C31 -3.4(16) . . . . ? C21 C26 C25 C24 1.5(12) . . . . ? C9 C10 C11 C12 -1.5(16) . . . . ? C35 N4 C34 N3 179.8(8) . . . . ? C35 N4 C34 C33 13.4(14) . . . . ? C35 N4 C41 C54 -178.2(8) . . . . ? C35 N4 C41 C42 -2.2(15) . . . . ? C35 C36 C37 C38 0.5(15) . . . . ? C35 C40 C39 C38 3.3(16) . . . . ? C48 C53 C54 N3 171.6(8) . . . . ? C48 C53 C54 C41 0.5(12) . . . . ? C48 C53 C52 C51 0.0(13) . . . . ? C48 C47 C42 C41 -0.9(14) . . . . ? C48 C47 C42 C43 177.7(9) . . . . ? C48 C47 C46 C45 -176.4(11) . . . . ? C48 C49 C50 C51 -0.2(17) . . . . ? C12 C13 C8 N2 178.1(8) . . . . ? C12 C13 C8 C9 1.7(13) . . . . ? C47 C48 C49 C50 -177.1(10) . . . . ? C47 C42 C41 N4 -171.0(9) . . . . ? C47 C42 C41 C54 4.4(14) . . . . ? C47 C42 C43 C44 1.7(16) . . . . ? C47 C46 C45 C44 -4(2) . . . . ? C42 C47 C46 C45 5.4(16) . . . . ? C42 C43 C44 C45 -0.2(19) . . . . ? C33 C28 C29 C30 -1.5(13) . . . . ? C33 C32 C31 C30 -1.2(15) . . . . ? C41 N4 C34 N3 2.4(10) . . . . ? C41 N4 C34 C33 -164.0(8) . . . . ? C41 N4 C35 C36 -98.1(11) . . . . ? C41 N4 C35 C40 83.3(12) . . . . ? C41 C42 C43 C44 -179.9(10) . . . . ? C40 C39 C38 C37 -1.5(16) . . . . ? C52 C53 C54 N3 -2.8(14) . . . . ? C52 C53 C54 C41 -173.8(8) . . . . ? C52 C53 C48 C47 177.3(8) . . . . ? C52 C53 C48 C49 -0.2(13) . . . . ? C52 C51 C50 C49 0.0(16) . . . . ? C29 C28 C33 C34 -168.3(8) . . . . ? C29 C28 C33 C32 4.8(13) . . . . ? C29 C30 C31 C32 4.8(17) . . . . ? C37 C36 C35 N4 -177.2(8) . . . . ? C37 C36 C35 C40 1.5(14) . . . . ? C43 C42 C41 N4 10.6(16) . . . . ? C43 C42 C41 C54 -174.0(9) . . . . ? C43 C44 C45 C46 1(2) . . . . ? C18 C19 C20 C15 2.1(15) . . . . ? C18 C19 C20 C21 179.0(9) . . . . ? C46 C47 C42 C41 177.3(9) . . . . ? C46 C47 C42 C43 -4.2(14) . . . . ? C49 C48 C47 C42 174.7(9) . . . . ? C49 C48 C47 C46 -3.4(15) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.550 -0.894 -0.839 4827.8 2182.5 '48 CH2Cl2'