#------------------------------------------------------------------------------ #$Date: 2017-07-27 08:14:18 +0300 (Thu, 27 Jul 2017) $ #$Revision: 199367 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/87/7228790.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_7228790 loop_ _publ_author_name 'Jing, Yi-Ming' 'Zheng, You-Xuan' _publ_section_title ; Photoluminescence and electroluminescence of deep red iridium(iii) complexes with 2,3-diphenylquinoxaline derivatives and 1,3,4-oxadiazole derivatives ligands ; _journal_issue 59 _journal_name_full 'RSC Adv.' _journal_page_first 37021 _journal_paper_doi 10.1039/C7RA05530G _journal_volume 7 _journal_year 2017 _chemical_formula_moiety 'C54 H31 F4 Ir N6 O2' _chemical_formula_sum 'C54 H31 F4 Ir N6 O2' _chemical_formula_weight 1064.05 _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' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2017-03-01 _audit_creation_method ; Olex2 1.2 (compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320) ; _audit_update_record ; 2017-03-01 deposited with the CCDC. 2017-07-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 135.639(5) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 29.928(10) _cell_length_b 18.643(6) _cell_length_c 22.998(8) _cell_measurement_reflns_used 4554 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 22.372 _cell_measurement_theta_min 2.185 _cell_volume 8972(5) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0696 _diffrn_reflns_av_unetI/netI 0.0829 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 30648 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.761 _diffrn_reflns_theta_min 1.463 _exptl_absorpt_coefficient_mu 3.043 _exptl_absorpt_correction_type none _exptl_crystal_colour 'dark red' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.575 _exptl_crystal_description block _exptl_crystal_F_000 4208 _refine_diff_density_max 0.782 _refine_diff_density_min -0.878 _refine_diff_density_rms 0.108 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.930 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 604 _refine_ls_number_reflns 10389 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.930 _refine_ls_R_factor_all 0.0755 _refine_ls_R_factor_gt 0.0393 _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^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0670 _refine_ls_wR_factor_ref 0.0778 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6802 _reflns_number_total 10389 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; 20170104zyx_xp_0m.res created by SHELXL-2014/7 TITL 20170104ZYX_XP_0m in C2/c #15 REM reset to C2/c #15 CELL 0.71073 29.9284 18.6434 22.9979 90 135.6391 90 ZERR 8 0.0098 0.0064 0.0076 0 0.0046 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H F Ir N O UNIT 432 248 32 8 48 16 L.S. 10 PLAN 20 TEMP 23 BOND ABIN fmap 2 acta OMIT -1 1 1 OMIT -36 8 22 OMIT -32 0 18 REM REM REM WGHT 0.023400 FVAR 0.10425 IR1 4 0.211985 0.440538 0.300141 11.00000 0.03547 0.02801 = 0.03443 -0.00632 0.02341 -0.00670 N3 5 0.307676 0.450353 0.410281 11.00000 0.03936 0.03549 = 0.03637 0.00070 0.02544 -0.00198 N1 5 0.116513 0.440037 0.187873 11.00000 0.03082 0.02865 = 0.03861 -0.00171 0.02173 -0.00059 O1 6 0.205504 0.488288 0.378930 11.00000 0.06062 0.03485 = 0.04874 -0.00605 0.04256 -0.00839 N6 5 0.176723 0.276640 0.285731 11.00000 0.05270 0.03368 = 0.05038 -0.01001 0.03832 -0.01094 O2 6 0.173327 0.265233 0.377915 11.00000 0.07461 0.02676 = 0.06006 -0.00622 0.05475 -0.00827 F1 3 0.318476 0.347948 0.198759 11.00000 0.05594 0.07728 = 0.07273 -0.00332 0.05118 0.00403 C21 1 0.228669 0.538812 0.285202 11.00000 0.04442 0.03123 = 0.04484 -0.00916 0.03434 -0.00466 N5 5 0.193096 0.342196 0.327244 11.00000 0.04808 0.03133 = 0.04276 -0.00687 0.03428 -0.00582 F3 3 0.176736 0.687064 0.147807 11.00000 0.07657 0.04847 = 0.05667 0.01980 0.04253 0.01065 C27 1 0.322580 0.520871 0.430913 11.00000 0.04579 0.03644 = 0.04089 -0.01220 0.03244 -0.01126 C1 1 0.217457 0.395970 0.227025 11.00000 0.03590 0.02189 = 0.03487 0.00227 0.02236 -0.00093 C5 1 0.154092 0.342735 0.089214 11.00000 0.04097 0.03315 = 0.03599 0.00190 0.02466 0.00615 AFIX 43 H5 2 0.114713 0.327793 0.038265 11.00000 -1.20000 AFIX 0 C26 1 0.282769 0.570442 0.361468 11.00000 0.04439 0.03270 = 0.04234 -0.00216 0.03050 -0.00736 C6 1 0.158140 0.373197 0.148633 11.00000 0.03113 0.03121 = 0.03122 -0.00089 0.02029 -0.00078 C25 1 0.300465 0.641273 0.364508 11.00000 0.05672 0.03229 = 0.04753 -0.00984 0.03656 -0.01296 AFIX 43 H25 2 0.336535 0.661557 0.415032 11.00000 -1.20000 AFIX 0 C23 1 0.211653 0.648561 0.219040 11.00000 0.06303 0.03536 = 0.05218 0.01247 0.04433 0.01027 C46 1 0.197546 0.384415 0.433960 11.00000 0.04988 0.04804 = 0.03749 -0.00634 0.03222 -0.00534 C2 1 0.271658 0.386252 0.242285 11.00000 0.03526 0.03077 = 0.03783 0.00005 0.02320 -0.00005 AFIX 43 H2 2 0.311796 0.399915 0.293003 11.00000 -1.20000 AFIX 0 C7 1 0.103069 0.393331 0.132720 11.00000 0.03884 0.03548 = 0.03967 -0.00979 0.02593 -0.00493 C48 1 0.166064 0.233107 0.318061 11.00000 0.04711 0.04110 = 0.04490 -0.00533 0.03353 -0.00842 C4 1 0.207520 0.334944 0.105777 11.00000 0.05541 0.03819 = 0.04569 0.00028 0.03905 0.00267 AFIX 43 H4 2 0.205203 0.315469 0.066451 11.00000 -1.20000 AFIX 0 C3 1 0.265021 0.356657 0.182248 11.00000 0.04740 0.03577 = 0.05568 0.00353 0.04250 0.00431 C41 1 0.204127 0.458761 0.428815 11.00000 0.03029 0.04582 = 0.03563 -0.00880 0.02006 -0.00801 C28 1 0.377016 0.538921 0.517237 11.00000 0.04944 0.03827 = 0.04318 -0.00727 0.03155 -0.01386 N2 5 -0.009877 0.411753 0.038054 11.00000 0.04064 0.06877 = 0.05369 -0.01651 0.02843 -0.00013 C40 1 0.351897 0.399513 0.466504 11.00000 0.04654 0.04017 = 0.04387 -0.00275 0.03306 -0.00527 C35 1 0.410006 0.421859 0.546185 11.00000 0.04245 0.05360 = 0.04013 -0.00279 0.02623 -0.00576 C49 1 0.146308 0.158251 0.298381 11.00000 0.05771 0.03468 = 0.04617 -0.00403 0.03767 -0.00623 C29 1 0.383948 0.610910 0.550579 11.00000 0.05707 0.04528 = 0.03775 -0.01252 0.03133 -0.01916 C15 1 0.004597 0.468086 0.086805 11.00000 0.03905 0.05925 = 0.05744 -0.01259 0.02990 -0.00052 C39 1 0.341757 0.327088 0.445344 11.00000 0.04188 0.04184 = 0.04153 0.00007 0.02550 -0.00236 AFIX 43 H39 2 0.303360 0.311698 0.393524 11.00000 -1.20000 AFIX 0 C38 1 0.389628 0.278465 0.502536 11.00000 0.06794 0.04445 = 0.05965 0.00408 0.04442 0.00641 AFIX 43 H38 2 0.383875 0.230294 0.488075 11.00000 -1.20000 AFIX 0 N4 5 0.419723 0.490467 0.571909 11.00000 0.05184 0.04694 = 0.04585 -0.00467 0.02957 -0.00580 C9 1 0.018605 0.305399 0.016371 11.00000 0.03660 0.05421 = 0.05416 -0.02051 0.02915 -0.01099 C45 1 0.195349 0.359400 0.489341 11.00000 0.08070 0.04164 = 0.05413 -0.00244 0.05072 -0.00508 AFIX 43 H45 2 0.190910 0.310462 0.491927 11.00000 -1.20000 AFIX 0 C24 1 0.263914 0.680504 0.291955 11.00000 0.06279 0.03013 = 0.06210 -0.00804 0.04747 -0.00939 AFIX 43 H24 2 0.274644 0.727565 0.292745 11.00000 -1.20000 AFIX 0 C34 1 0.443310 0.644063 0.606420 11.00000 0.07949 0.06839 = 0.06364 -0.03056 0.04907 -0.04230 AFIX 43 H34 2 0.478282 0.622055 0.621511 11.00000 -1.20000 AFIX 0 C43 1 0.206960 0.477513 0.536266 11.00000 0.07098 0.05630 = 0.05663 -0.01748 0.04895 -0.01171 AFIX 43 H43 2 0.211146 0.508827 0.571408 11.00000 -1.20000 AFIX 0 C42 1 0.208172 0.503434 0.482283 11.00000 0.05363 0.04438 = 0.05342 -0.01048 0.03718 -0.00789 AFIX 43 H42 2 0.211818 0.552702 0.480284 11.00000 -1.20000 AFIX 0 C22 1 0.192687 0.579559 0.212612 11.00000 0.04337 0.03262 = 0.04517 0.00081 0.03045 -0.00033 AFIX 43 H22 2 0.156752 0.560329 0.161200 11.00000 -1.20000 AFIX 0 C30 1 0.334025 0.641615 0.532408 11.00000 0.07661 0.05462 = 0.06765 -0.02411 0.04973 -0.01972 AFIX 43 H30 2 0.294430 0.618959 0.495802 11.00000 -1.20000 AFIX 0 C20 1 0.067653 0.480114 0.166365 11.00000 0.03634 0.04277 = 0.04395 -0.00408 0.02568 0.00286 C47 1 0.189186 0.333895 0.379902 11.00000 0.04658 0.02964 = 0.04768 -0.00083 0.03458 -0.00413 C8 1 0.037275 0.374118 0.061352 11.00000 0.03867 0.05116 = 0.04412 -0.01308 0.02586 -0.00398 C44 1 0.199532 0.404727 0.539409 11.00000 0.10212 0.06263 = 0.06694 -0.00614 0.06898 -0.00613 AFIX 43 H44 2 0.197435 0.387111 0.575243 11.00000 -1.20000 AFIX 0 C14 1 -0.035923 0.300612 -0.068216 11.00000 0.03764 0.07625 = 0.05776 -0.02389 0.02519 -0.00365 AFIX 43 H14 2 -0.057352 0.342402 -0.098519 11.00000 -1.20000 AFIX 0 C19 1 0.078744 0.532873 0.218166 11.00000 0.05400 0.04124 = 0.05567 -0.00755 0.03547 0.00272 AFIX 43 H19 2 0.119839 0.540427 0.270532 11.00000 -1.20000 AFIX 0 C16 1 -0.045273 0.511296 0.062331 11.00000 0.04046 0.08240 = 0.07007 -0.01880 0.02966 0.01086 AFIX 43 H16 2 -0.086722 0.504342 0.010306 11.00000 -1.20000 AFIX 0 C10 1 0.049854 0.242827 0.060429 11.00000 0.04729 0.05556 = 0.05718 -0.02162 0.03099 -0.01616 AFIX 43 H10 2 0.087100 0.245013 0.117075 11.00000 -1.20000 AFIX 0 C18 1 0.028603 0.574021 0.191679 11.00000 0.06711 0.05398 = 0.07610 -0.01326 0.05007 0.01030 AFIX 43 H18 2 0.036190 0.609714 0.226131 11.00000 -1.20000 AFIX 0 C11 1 0.026119 0.176555 0.020839 11.00000 0.06846 0.05961 = 0.08509 -0.02098 0.05616 -0.01490 AFIX 43 H11 2 0.047045 0.134325 0.050347 11.00000 -1.20000 AFIX 0 C17 1 -0.033904 0.562446 0.112997 11.00000 0.06025 0.07512 = 0.08165 -0.00775 0.04566 0.02162 AFIX 43 H17 2 -0.067440 0.590154 0.095928 11.00000 -1.20000 AFIX 0 C12 1 -0.028846 0.174984 -0.062701 11.00000 0.06012 0.08273 = 0.07610 -0.05112 0.04478 -0.03341 C37 1 0.445758 0.300242 0.580662 11.00000 0.05523 0.06181 = 0.04854 0.00628 0.02549 0.01171 AFIX 43 H37 2 0.476650 0.266212 0.618577 11.00000 -1.20000 AFIX 0 C50 1 0.128983 0.122376 0.331642 11.00000 0.07407 0.03774 = 0.05841 -0.00430 0.04840 -0.00870 AFIX 43 H50 2 0.128591 0.146304 0.366758 11.00000 -1.20000 AFIX 0 C52 1 0.112692 0.015365 0.262205 11.00000 0.08225 0.02889 = 0.07280 -0.00252 0.05022 -0.00391 AFIX 43 H52 2 0.101944 -0.032999 0.250643 11.00000 -1.20000 AFIX 0 C54 1 0.146560 0.122207 0.246202 11.00000 0.07382 0.04073 = 0.07015 -0.00519 0.05696 -0.00917 AFIX 43 H54 2 0.158501 0.146166 0.223549 11.00000 -1.20000 AFIX 0 C53 1 0.129205 0.050813 0.227386 11.00000 0.07744 0.04352 = 0.07978 -0.01379 0.05871 -0.00575 AFIX 43 H53 2 0.128698 0.026910 0.191423 11.00000 -1.20000 AFIX 0 C51 1 0.111902 0.050184 0.313288 11.00000 0.09618 0.04325 = 0.07859 0.00548 0.06729 -0.00504 AFIX 43 H51 2 0.100028 0.026006 0.335921 11.00000 -1.20000 AFIX 0 C36 1 0.456965 0.370705 0.603562 11.00000 0.05269 0.06875 = 0.04783 0.00215 0.02586 0.00247 AFIX 43 H36 2 0.495153 0.384663 0.656411 11.00000 -1.20000 AFIX 0 C13 1 -0.059191 0.235599 -0.108551 11.00000 0.05028 0.08692 = 0.05958 -0.03225 0.02740 -0.00709 AFIX 43 H13 2 -0.094818 0.233197 -0.165796 11.00000 -1.20000 AFIX 0 C32 1 0.399473 0.738842 0.619997 11.00000 0.14489 0.05968 = 0.07994 -0.03230 0.08068 -0.02856 C33 1 0.450079 0.709827 0.639359 11.00000 0.10933 0.07919 = 0.07838 -0.04613 0.05950 -0.06107 AFIX 43 H33 2 0.488994 0.733883 0.674453 11.00000 -1.20000 AFIX 0 C31 1 0.341752 0.707086 0.568377 11.00000 0.11556 0.07141 = 0.08591 -0.01172 0.07589 0.00642 AFIX 43 H31 2 0.307976 0.728102 0.556965 11.00000 -1.20000 AFIX 0 F2 3 -0.052024 0.109594 -0.100009 11.00000 0.09438 0.09231 = 0.12150 -0.07342 0.06654 -0.04309 F4 3 0.407276 0.803707 0.654336 11.00000 0.26096 0.07959 = 0.15755 -0.07112 0.15554 -0.05616 HKLF 4 REM 20170104ZYX_XP_0m in C2/c #15 REM R1 = 0.0393 for 6802 Fo > 4sig(Fo) and 0.0755 for all 10389 data REM 604 parameters refined using 0 restraints END WGHT 0.0234 0.0000 REM Highest difference peak 0.782, deepest hole -0.878, 1-sigma level 0.108 Q1 1 0.2346 0.4111 0.3403 11.00000 0.05 0.78 Q2 1 0.1374 -0.0585 0.3984 11.00000 0.05 0.78 Q3 1 0.2188 0.4386 0.2502 11.00000 0.05 0.78 Q4 1 0.1899 0.4432 0.3226 11.00000 0.05 0.68 Q5 1 0.1858 0.4652 0.2323 11.00000 0.05 0.62 Q6 1 0.1776 0.3809 0.2819 11.00000 0.05 0.57 Q7 1 0.2437 0.3781 0.3154 11.00000 0.05 0.55 Q8 1 0.1804 0.5016 0.2854 11.00000 0.05 0.52 Q9 1 0.1689 0.4834 0.2476 11.00000 0.05 0.49 Q10 1 0.2412 0.4357 0.2919 11.00000 0.05 0.45 Q11 1 0.1368 0.2688 0.4103 11.00000 0.05 0.45 Q12 1 0.0431 0.5491 0.1920 11.00000 0.05 0.44 Q13 1 0.2874 0.5197 0.3312 11.00000 0.05 0.43 Q14 1 -0.0902 0.1678 -0.2100 11.00000 0.05 0.42 Q15 1 0.0929 0.0471 0.2122 11.00000 0.05 0.42 Q16 1 0.2612 0.4402 0.4195 11.00000 0.05 0.41 Q17 1 0.1041 0.0466 0.2807 11.00000 0.05 0.40 Q18 1 0.2390 0.5092 0.3253 11.00000 0.05 0.40 Q19 1 0.3351 0.4129 0.3993 11.00000 0.05 0.40 Q20 1 0.3286 0.6903 0.4874 11.00000 0.05 0.40 REM The information below was added by Olex2. REM REM R1 = 0.0393 for 6802 Fo > 4sig(Fo) and 0.0755 for all 31184 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.78, deepest hole -0.88 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0755 REM R1_gt = 0.0393 REM wR_ref = 0.0778 REM GOOF = 0.930 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 31184 REM Reflections_gt = 6802 REM Parameters = n/a REM Hole = -0.88 REM Peak = 0.78 REM Flack = n/a ; _cod_data_source_file c7ra05530g2.cif _cod_data_source_block 20170104zyx_xp_0m _cod_database_code 7228790 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C5(H5), C25(H25), C2(H2), C4(H4), C39(H39), C38(H38), C45(H45), C24(H24), C34(H34), C43(H43), C42(H42), C22(H22), C30(H30), C44(H44), C14(H14), C19(H19), C16(H16), C10(H10), C18(H18), C11(H11), C17(H17), C37(H37), C50(H50), C52(H52), C54(H54), C53(H53), C51(H51), C36(H36), C13(H13), C33(H33), C31(H31) ; _shelx_fab_file ; -38 0 18 1.9917 0.0000 -38 0 20 -6.5715 0.0000 -38 0 22 3.4265 0.0000 -38 2 17 -3.4381 0.0000 -38 2 18 -3.1501 0.0000 -38 2 19 1.2371 0.0000 -38 2 20 5.3777 0.0000 -38 2 21 -0.2667 0.0000 -38 2 22 -2.8876 0.0000 -38 2 23 -1.7709 0.0000 -38 4 18 -4.9915 0.0000 -38 4 19 -2.6316 0.0000 -38 4 20 6.4495 0.0000 -38 4 21 2.5559 0.0000 -38 4 22 -3.7578 0.0000 -38 4 23 -1.5488 0.0000 -37 1 14 0.3018 0.0000 -37 1 15 -5.5984 0.0000 -37 1 16 -0.2918 0.0000 -37 1 17 3.8883 0.0000 -37 1 18 -1.5713 0.0000 -37 1 19 -3.7032 0.0000 -37 1 20 2.3799 0.0000 -37 1 21 4.2379 0.0000 -37 1 22 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5.9832 0.0000 15 9 3 -3.2894 0.0000 15 9 4 -4.5565 0.0000 15 9 5 -0.7273 0.0000 15 9 6 3.5880 0.0000 15 9 7 3.7284 0.0000 15 9 8 -2.1057 0.0000 15 9 9 -1.6397 0.0000 15 11 0 -3.0459 0.0000 15 11 1 -9.8488 0.0000 15 11 2 1.1834 0.0000 15 11 3 6.3701 0.0000 15 11 4 1.1787 0.0000 15 11 5 -3.3032 0.0000 15 11 6 -0.8212 0.0000 15 11 7 -0.6770 0.0000 15 11 8 -1.6385 0.0000 15 13 0 10.0241 0.0000 15 13 1 -0.8614 0.0000 15 13 2 -7.4576 0.0000 15 13 3 1.0816 0.0000 15 13 4 2.6286 0.0000 15 13 5 2.3737 0.0000 15 13 6 -2.0071 0.0000 15 13 7 -0.1104 0.0000 15 15 0 0.7095 0.0000 15 15 1 9.4658 0.0000 15 15 2 -3.4839 0.0000 15 15 3 -4.0360 0.0000 15 15 4 3.9658 0.0000 15 15 5 1.3317 0.0000 15 15 6 0.4011 0.0000 15 17 0 -2.3488 0.0000 15 17 1 1.2891 0.0000 15 17 2 1.6768 0.0000 15 17 3 -3.8540 0.0000 15 17 4 -1.8836 0.0000 15 19 0 -2.4976 0.0000 15 19 1 5.8195 0.0000 16 0 0 -18.9282 0.0000 16 0 2 12.7896 0.0000 16 0 4 -4.8048 0.0000 16 0 6 3.7843 0.0000 16 0 8 -3.8049 0.0000 16 0 10 0.9023 0.0000 16 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3.5632 0.0000 16 10 5 5.2595 0.0000 16 10 6 -3.5779 0.0000 16 10 7 -4.2806 0.0000 16 10 8 1.8673 0.0000 16 12 0 -7.0339 0.0000 16 12 1 8.2463 0.0000 16 12 2 4.0034 0.0000 16 12 3 -4.2002 0.0000 16 12 4 -2.3823 0.0000 16 12 5 -0.8457 0.0000 16 12 6 3.0813 0.0000 16 12 7 -0.3579 0.0000 16 14 0 -6.3534 0.0000 16 14 1 -5.7800 0.0000 16 14 2 6.3210 0.0000 16 14 3 2.5134 0.0000 16 14 4 -3.4877 0.0000 16 14 5 -1.0900 0.0000 16 14 6 0.2352 0.0000 16 16 0 3.3796 0.0000 16 16 1 -6.2730 0.0000 16 16 2 0.4329 0.0000 16 16 3 4.0793 0.0000 16 16 4 -0.0951 0.0000 16 18 0 -0.4052 0.0000 16 18 1 -2.4252 0.0000 16 18 2 -1.6481 0.0000 17 1 0 7.1923 0.0000 17 1 1 8.0971 0.0000 17 1 2 -4.0771 0.0000 17 1 3 -5.6067 0.0000 17 1 4 2.4749 0.0000 17 1 5 2.1044 0.0000 17 1 6 -1.9879 0.0000 17 1 7 -5.8168 0.0000 17 1 8 2.4433 0.0000 17 1 9 5.2096 0.0000 17 3 0 -8.8061 0.0000 17 3 1 4.4688 0.0000 17 3 2 5.0903 0.0000 17 3 3 -1.4601 0.0000 17 3 4 -2.7715 0.0000 17 3 5 0.5117 0.0000 17 3 6 2.5554 0.0000 17 3 7 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0.0000 17 15 2 -2.9992 0.0000 17 15 3 -2.6303 0.0000 17 15 4 -0.6496 0.0000 17 17 0 -1.9401 0.0000 17 17 1 3.4695 0.0000 17 17 2 1.2393 0.0000 17 19 0 -1.7076 0.0000 18 0 0 -4.2010 0.0000 18 0 2 2.1074 0.0000 18 0 4 -1.4401 0.0000 18 0 6 1.0539 0.0000 18 0 8 -2.6545 0.0000 18 2 0 -1.0987 0.0000 18 2 1 -6.5057 0.0000 18 2 2 1.5621 0.0000 18 2 3 2.5384 0.0000 18 2 4 -0.7971 0.0000 18 2 5 -4.0067 0.0000 18 2 6 0.5196 0.0000 18 2 7 7.3876 0.0000 18 2 8 -0.2707 0.0000 18 4 0 6.3990 0.0000 18 4 1 0.9533 0.0000 18 4 2 -5.6428 0.0000 18 4 3 -1.4431 0.0000 18 4 4 2.5714 0.0000 18 4 5 2.9980 0.0000 18 4 6 -3.0999 0.0000 18 4 7 -3.9395 0.0000 18 4 8 5.3206 0.0000 18 6 0 -1.0365 0.0000 18 6 1 5.2104 0.0000 18 6 2 1.3083 0.0000 18 6 3 -1.5572 0.0000 18 6 4 0.0824 0.0000 18 6 5 0.5279 0.0000 18 6 6 -0.1661 0.0000 18 6 7 -1.9323 0.0000 18 6 8 -1.4987 0.0000 18 8 0 -4.0909 0.0000 18 8 1 -4.8323 0.0000 18 8 2 4.1883 0.0000 18 8 3 4.6128 0.0000 18 8 4 -1.3291 0.0000 18 8 5 -3.6827 0.0000 18 8 6 -2.4905 0.0000 18 8 7 2.0448 0.0000 18 10 0 7.2192 0.0000 18 10 1 2.4577 0.0000 18 10 2 -7.3277 0.0000 18 10 3 -4.6359 0.0000 18 10 4 4.7457 0.0000 18 10 5 4.7337 0.0000 18 10 6 -0.0646 0.0000 18 12 0 -4.6515 0.0000 18 12 1 3.6596 0.0000 18 12 2 2.8965 0.0000 18 12 3 -1.5623 0.0000 18 12 4 -3.2607 0.0000 18 12 5 2.4170 0.0000 18 14 0 -6.5262 0.0000 18 14 1 -2.9185 0.0000 18 14 2 4.7046 0.0000 18 14 3 0.1934 0.0000 18 14 4 -0.7253 0.0000 18 16 0 2.9935 0.0000 18 16 1 -3.3833 0.0000 18 16 2 -0.5127 0.0000 18 18 0 0.4782 0.0000 19 1 0 1.0742 0.0000 19 1 1 0.5670 0.0000 19 1 2 -1.6147 0.0000 19 1 3 2.4701 0.0000 19 1 4 1.3461 0.0000 19 1 5 1.3466 0.0000 19 1 6 -3.0655 0.0000 19 1 7 -2.1332 0.0000 19 3 0 1.6421 0.0000 19 3 1 2.4569 0.0000 19 3 2 0.3509 0.0000 19 3 3 -1.9820 0.0000 19 3 4 -1.3990 0.0000 19 3 5 1.5037 0.0000 19 3 6 6.4028 0.0000 19 3 7 -1.8952 0.0000 19 5 0 -8.3133 0.0000 19 5 1 -1.4345 0.0000 19 5 2 5.1273 0.0000 19 5 3 0.6543 0.0000 19 5 4 -1.4283 0.0000 19 5 5 -0.6341 0.0000 19 5 6 -0.8307 0.0000 19 5 7 0.6154 0.0000 19 7 0 6.8155 0.0000 19 7 1 -0.8775 0.0000 19 7 2 -6.3087 0.0000 19 7 3 -0.1026 0.0000 19 7 4 1.8163 0.0000 19 7 5 -2.1812 0.0000 19 7 6 -0.2198 0.0000 19 9 0 -2.3597 0.0000 19 9 1 1.3641 0.0000 19 9 2 4.5537 0.0000 19 9 3 -1.7629 0.0000 19 9 4 -5.2338 0.0000 19 9 5 2.1090 0.0000 19 9 6 4.6485 0.0000 19 11 0 -2.6399 0.0000 19 11 1 -2.7201 0.0000 19 11 2 1.2449 0.0000 19 11 3 3.6142 0.0000 19 11 4 2.3487 0.0000 19 11 5 -5.1547 0.0000 19 13 0 6.0329 0.0000 19 13 1 -0.5846 0.0000 19 13 2 -3.5903 0.0000 19 13 3 1.7766 0.0000 19 13 4 0.2486 0.0000 19 15 0 1.3042 0.0000 19 15 1 1.8032 0.0000 19 15 2 -0.5103 0.0000 19 17 0 -2.3828 0.0000 20 0 0 -0.4908 0.0000 20 0 2 -0.7885 0.0000 20 0 4 0.9915 0.0000 20 0 6 4.2420 0.0000 20 2 0 -1.4366 0.0000 20 2 1 3.2187 0.0000 20 2 2 1.7683 0.0000 20 2 3 -1.7467 0.0000 20 2 4 -1.4827 0.0000 20 2 5 -1.6450 0.0000 20 2 6 -1.8298 0.0000 20 2 7 2.3198 0.0000 20 4 0 2.3168 0.0000 20 4 1 -5.8668 0.0000 20 4 2 -1.6985 0.0000 20 4 3 4.2258 0.0000 20 4 4 3.0491 0.0000 20 4 5 -1.4757 0.0000 20 4 6 -5.1193 0.0000 20 6 0 2.9813 0.0000 20 6 1 5.2219 0.0000 20 6 2 0.1035 0.0000 20 6 3 -4.2847 0.0000 20 6 4 -1.9139 0.0000 20 6 5 2.9933 0.0000 20 6 6 2.8951 0.0000 20 8 0 -4.4047 0.0000 20 8 1 -2.5962 0.0000 20 8 2 0.0735 0.0000 20 8 3 2.9077 0.0000 20 8 4 3.5419 0.0000 20 8 5 0.0144 0.0000 20 10 0 3.0946 0.0000 20 10 1 0.7237 0.0000 20 10 2 -2.6682 0.0000 20 10 3 -1.0791 0.0000 20 10 4 0.6341 0.0000 20 12 0 -1.8356 0.0000 20 12 1 1.8880 0.0000 20 12 2 1.4786 0.0000 20 12 3 -3.7204 0.0000 20 14 0 -1.7495 0.0000 20 14 1 0.4068 0.0000 20 14 2 0.0165 0.0000 20 16 0 0.1057 0.0000 21 1 0 0.0253 0.0000 21 1 1 -6.1274 0.0000 21 1 2 0.6688 0.0000 21 1 3 3.9192 0.0000 21 1 4 1.1312 0.0000 21 1 5 -2.0549 0.0000 21 1 6 -2.4695 0.0000 21 3 0 1.7571 0.0000 21 3 1 2.7080 0.0000 21 3 2 -1.6050 0.0000 21 3 3 -2.5737 0.0000 21 3 4 -3.4246 0.0000 21 3 5 2.8240 0.0000 21 3 6 6.0966 0.0000 21 5 0 -3.7697 0.0000 21 5 1 2.9693 0.0000 21 5 2 1.1298 0.0000 21 5 3 -2.0816 0.0000 21 5 4 0.2981 0.0000 21 5 5 -0.7153 0.0000 21 7 0 1.6395 0.0000 21 7 1 -6.0260 0.0000 21 7 2 -1.1512 0.0000 21 7 3 5.2381 0.0000 21 7 4 0.4482 0.0000 21 7 5 -2.9247 0.0000 21 9 0 -1.1183 0.0000 21 9 1 5.0265 0.0000 21 9 2 4.3681 0.0000 21 9 3 -3.7398 0.0000 21 9 4 -3.9233 0.0000 21 11 0 2.2850 0.0000 21 11 1 -2.2217 0.0000 21 11 2 -2.6215 0.0000 21 11 3 3.3087 0.0000 21 13 0 -1.2114 0.0000 21 13 1 -2.0764 0.0000 21 13 2 1.7691 0.0000 21 15 0 -0.3612 0.0000 22 0 0 5.3689 0.0000 22 0 2 -6.4239 0.0000 22 0 4 1.2344 0.0000 22 2 0 -3.4975 0.0000 22 2 1 2.3855 0.0000 22 2 2 3.7658 0.0000 22 2 3 0.3373 0.0000 22 2 4 -0.1557 0.0000 22 2 5 -3.2477 0.0000 22 4 0 -1.0102 0.0000 22 4 1 -4.8977 0.0000 22 4 2 0.4860 0.0000 22 4 3 1.4633 0.0000 22 4 4 1.1151 0.0000 22 6 0 3.0997 0.0000 22 6 1 4.4540 0.0000 22 6 2 -2.3437 0.0000 22 6 3 -2.6699 0.0000 22 6 4 2.7252 0.0000 22 8 0 0.0677 0.0000 22 8 1 -2.1536 0.0000 22 8 2 0.2807 0.0000 22 8 3 1.2333 0.0000 22 10 0 -2.1987 0.0000 22 10 1 0.3601 0.0000 22 10 2 -1.3944 0.0000 22 10 3 -2.8840 0.0000 22 12 0 0.5233 0.0000 22 12 1 1.1012 0.0000 22 14 0 2.4002 0.0000 23 1 0 -2.9555 0.0000 23 1 1 -3.2789 0.0000 23 1 2 1.8141 0.0000 23 1 3 2.0044 0.0000 23 1 4 -0.4809 0.0000 23 3 0 6.3254 0.0000 23 3 1 2.2679 0.0000 23 3 2 -3.0924 0.0000 23 3 3 -2.4477 0.0000 23 3 4 -0.8114 0.0000 23 5 0 -3.5019 0.0000 23 5 1 0.0396 0.0000 23 5 2 2.9110 0.0000 23 5 3 2.7970 0.0000 23 7 0 -0.6685 0.0000 23 7 1 -1.2469 0.0000 23 7 2 -0.1947 0.0000 23 7 3 -0.4542 0.0000 23 9 0 0.6162 0.0000 23 9 1 0.9526 0.0000 23 9 2 0.0884 0.0000 23 11 0 1.1252 0.0000 23 11 1 -1.1726 0.0000 23 13 0 -3.0548 0.0000 24 0 0 6.8868 0.0000 24 0 2 -4.5930 0.0000 24 2 0 -4.3734 0.0000 24 2 1 -0.5086 0.0000 24 2 2 2.5623 0.0000 24 2 3 2.7372 0.0000 24 4 0 -2.0916 0.0000 24 4 1 0.7933 0.0000 24 4 2 -0.1026 0.0000 24 4 3 -3.9683 0.0000 24 6 0 5.8528 0.0000 24 6 1 0.1057 0.0000 24 6 2 -4.5291 0.0000 24 8 0 -4.5166 0.0000 24 8 1 -1.8443 0.0000 24 10 0 1.5757 0.0000 25 1 0 -0.1635 0.0000 25 1 1 -3.1766 0.0000 25 1 2 -0.3619 0.0000 25 3 0 1.5176 0.0000 25 3 1 0.9984 0.0000 25 3 2 1.9937 0.0000 25 5 0 -2.3323 0.0000 25 5 1 -0.1817 0.0000 25 7 0 1.3896 0.0000 25 7 1 -0.6292 0.0000 25 9 0 -0.1648 0.0000 26 0 0 0.7884 0.0000 26 2 0 -1.7300 0.0000 26 2 1 0.2709 0.0000 26 4 0 2.4812 0.0000 26 4 1 0.6777 0.0000 26 6 0 -0.5077 0.0000 27 1 0 1.9497 0.0000 27 3 0 -4.0898 0.0000 0 0 0 0.0 0.0 ; _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 Ir1 Ir 0.21198(2) 0.44054(2) 0.30014(2) 0.03418(6) Uani 1 1 d . N3 N 0.30768(16) 0.4504(2) 0.4103(2) 0.0387(9) Uani 1 1 d . N1 N 0.11651(15) 0.4400(2) 0.1879(2) 0.0357(8) Uani 1 1 d . O1 O 0.20550(14) 0.48829(17) 0.37893(18) 0.0447(8) Uani 1 1 d . N6 N 0.17672(17) 0.2766(2) 0.2857(2) 0.0442(10) Uani 1 1 d . O2 O 0.17333(15) 0.26523(17) 0.37792(19) 0.0474(8) Uani 1 1 d . F1 F 0.31848(13) 0.34795(17) 0.19876(17) 0.0636(9) Uani 1 1 d . C21 C 0.2287(2) 0.5388(2) 0.2852(3) 0.0378(11) Uani 1 1 d . N5 N 0.19310(16) 0.3422(2) 0.3272(2) 0.0390(9) Uani 1 1 d . F3 F 0.17674(13) 0.68706(16) 0.14781(16) 0.0655(8) Uani 1 1 d . C27 C 0.3226(2) 0.5209(3) 0.4309(3) 0.0396(11) Uani 1 1 d . C1 C 0.2175(2) 0.3960(2) 0.2270(2) 0.0338(10) Uani 1 1 d . C5 C 0.1541(2) 0.3427(2) 0.0892(3) 0.0395(11) Uani 1 1 d . H5 H 0.1147 0.3278 0.0383 0.047 Uiso 1 1 calc R C26 C 0.2828(2) 0.5704(3) 0.3615(3) 0.0403(11) Uani 1 1 d . C6 C 0.15814(19) 0.3732(2) 0.1486(2) 0.0331(10) Uani 1 1 d . C25 C 0.3005(2) 0.6413(3) 0.3645(3) 0.0462(12) Uani 1 1 d . H25 H 0.3365 0.6616 0.4150 0.055 Uiso 1 1 calc R C23 C 0.2117(2) 0.6486(3) 0.2190(3) 0.0471(13) Uani 1 1 d . C46 C 0.1975(2) 0.3844(3) 0.4340(3) 0.0442(12) Uani 1 1 d . C2 C 0.2717(2) 0.3863(2) 0.2423(3) 0.0375(11) Uani 1 1 d . H2 H 0.3118 0.3999 0.2930 0.045 Uiso 1 1 calc R C7 C 0.1031(2) 0.3933(3) 0.1327(3) 0.0401(11) Uani 1 1 d . C48 C 0.1661(2) 0.2331(3) 0.3181(3) 0.0438(12) Uani 1 1 d . C4 C 0.2075(2) 0.3349(3) 0.1058(3) 0.0436(12) Uani 1 1 d . H4 H 0.2052 0.3155 0.0665 0.052 Uiso 1 1 calc R C3 C 0.2650(2) 0.3567(3) 0.1822(3) 0.0408(11) Uani 1 1 d . C41 C 0.20413(19) 0.4588(3) 0.4288(3) 0.0407(12) Uani 1 1 d . C28 C 0.3770(2) 0.5389(3) 0.5172(3) 0.0452(12) Uani 1 1 d . N2 N -0.00988(19) 0.4118(3) 0.0381(2) 0.0595(13) Uani 1 1 d . C40 C 0.3519(2) 0.3995(3) 0.4665(3) 0.0428(12) Uani 1 1 d . C35 C 0.4100(2) 0.4219(3) 0.5462(3) 0.0486(13) Uani 1 1 d . C49 C 0.1463(2) 0.1583(3) 0.2984(3) 0.0457(12) Uani 1 1 d . C29 C 0.3839(2) 0.6109(3) 0.5506(3) 0.0492(13) Uani 1 1 d . C15 C 0.0046(2) 0.4681(3) 0.0868(3) 0.0564(15) Uani 1 1 d . C39 C 0.3418(2) 0.3271(3) 0.4453(3) 0.0460(12) Uani 1 1 d . H39 H 0.3034 0.3117 0.3935 0.055 Uiso 1 1 calc R C38 C 0.3896(2) 0.2785(3) 0.5025(3) 0.0585(15) Uani 1 1 d . H38 H 0.3839 0.2303 0.4881 0.070 Uiso 1 1 calc R N4 N 0.41972(19) 0.4905(2) 0.5719(2) 0.0534(11) Uani 1 1 d . C9 C 0.0186(2) 0.3054(3) 0.0164(3) 0.0515(14) Uani 1 1 d . C45 C 0.1953(2) 0.3594(3) 0.4893(3) 0.0564(14) Uani 1 1 d . H45 H 0.1909 0.3105 0.4919 0.068 Uiso 1 1 calc R C24 C 0.2639(2) 0.6805(3) 0.2920(3) 0.0489(12) Uani 1 1 d . H24 H 0.2746 0.7276 0.2927 0.059 Uiso 1 1 calc R C34 C 0.4433(3) 0.6441(3) 0.6064(3) 0.0725(18) Uani 1 1 d . H34 H 0.4783 0.6221 0.6215 0.087 Uiso 1 1 calc R C43 C 0.2070(2) 0.4775(3) 0.5363(3) 0.0581(15) Uani 1 1 d . H43 H 0.2111 0.5088 0.5714 0.070 Uiso 1 1 calc R C42 C 0.2082(2) 0.5034(3) 0.4823(3) 0.0515(13) Uani 1 1 d . H42 H 0.2118 0.5527 0.4803 0.062 Uiso 1 1 calc R C22 C 0.1927(2) 0.5796(3) 0.2126(3) 0.0416(12) Uani 1 1 d . H22 H 0.1568 0.5603 0.1612 0.050 Uiso 1 1 calc R C30 C 0.3340(3) 0.6416(3) 0.5324(3) 0.0681(17) Uani 1 1 d . H30 H 0.2944 0.6190 0.4958 0.082 Uiso 1 1 calc R C20 C 0.0677(2) 0.4801(3) 0.1664(3) 0.0440(12) Uani 1 1 d . C47 C 0.1892(2) 0.3339(3) 0.3799(3) 0.0404(11) Uani 1 1 d . C8 C 0.0373(2) 0.3741(3) 0.0614(3) 0.0483(13) Uani 1 1 d . C44 C 0.1995(3) 0.4047(3) 0.5394(3) 0.0689(17) Uani 1 1 d . H44 H 0.1974 0.3871 0.5752 0.083 Uiso 1 1 calc R C14 C -0.0359(2) 0.3006(3) -0.0682(3) 0.0659(17) Uani 1 1 d . H14 H -0.0574 0.3424 -0.0985 0.079 Uiso 1 1 calc R C19 C 0.0787(2) 0.5329(3) 0.2182(3) 0.0539(14) Uani 1 1 d . H19 H 0.1198 0.5404 0.2705 0.065 Uiso 1 1 calc R C16 C -0.0453(2) 0.5113(3) 0.0623(4) 0.0739(19) Uani 1 1 d . H16 H -0.0867 0.5043 0.0103 0.089 Uiso 1 1 calc R C10 C 0.0499(2) 0.2428(3) 0.0604(3) 0.0595(15) Uani 1 1 d . H10 H 0.0871 0.2450 0.1171 0.071 Uiso 1 1 calc R C18 C 0.0286(3) 0.5740(3) 0.1917(3) 0.0668(17) Uani 1 1 d . H18 H 0.0362 0.6097 0.2261 0.080 Uiso 1 1 calc R C11 C 0.0261(3) 0.1766(3) 0.0208(4) 0.0698(17) Uani 1 1 d . H11 H 0.0470 0.1343 0.0503 0.084 Uiso 1 1 calc R C17 C -0.0339(3) 0.5624(3) 0.1130(4) 0.0773(19) Uani 1 1 d . H17 H -0.0674 0.5902 0.0959 0.093 Uiso 1 1 calc R C12 C -0.0288(3) 0.1750(4) -0.0627(4) 0.077(2) Uani 1 1 d . C37 C 0.4458(2) 0.3002(3) 0.5807(3) 0.0665(17) Uani 1 1 d . H37 H 0.4767 0.2662 0.6186 0.080 Uiso 1 1 calc R C50 C 0.1290(2) 0.1224(3) 0.3316(3) 0.0557(14) Uani 1 1 d . H50 H 0.1286 0.1463 0.3668 0.067 Uiso 1 1 calc R C52 C 0.1127(3) 0.0154(3) 0.2622(3) 0.0664(16) Uani 1 1 d . H52 H 0.1019 -0.0330 0.2506 0.080 Uiso 1 1 calc R C54 C 0.1466(2) 0.1222(3) 0.2462(3) 0.0562(14) Uani 1 1 d . H54 H 0.1585 0.1462 0.2235 0.067 Uiso 1 1 calc R C53 C 0.1292(3) 0.0508(3) 0.2274(4) 0.0645(15) Uani 1 1 d . H53 H 0.1287 0.0269 0.1914 0.077 Uiso 1 1 calc R C51 C 0.1119(3) 0.0502(3) 0.3133(4) 0.0680(16) Uani 1 1 d . H51 H 0.1000 0.0260 0.3359 0.082 Uiso 1 1 calc R C36 C 0.4570(3) 0.3707(3) 0.6036(3) 0.0662(17) Uani 1 1 d . H36 H 0.4952 0.3847 0.6564 0.079 Uiso 1 1 calc R C13 C -0.0592(3) 0.2356(4) -0.1086(4) 0.077(2) Uani 1 1 d . H13 H -0.0948 0.2332 -0.1658 0.093 Uiso 1 1 calc R C32 C 0.3995(5) 0.7388(4) 0.6200(5) 0.095(2) Uani 1 1 d . C33 C 0.4501(4) 0.7098(4) 0.6394(4) 0.096(2) Uani 1 1 d . H33 H 0.4890 0.7339 0.6745 0.116 Uiso 1 1 calc R C31 C 0.3418(4) 0.7071(4) 0.5684(4) 0.087(2) Uani 1 1 d . H31 H 0.3080 0.7281 0.5570 0.105 Uiso 1 1 calc R F2 F -0.05202(17) 0.1096(2) -0.1000(2) 0.1131(15) Uani 1 1 d . F4 F 0.4073(3) 0.8037(2) 0.6543(3) 0.160(2) Uani 1 1 d . 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 0.03547(10) 0.02801(10) 0.03443(9) -0.00632(9) 0.02341(8) -0.00670(9) N3 0.039(2) 0.035(3) 0.036(2) 0.0007(18) 0.0254(18) -0.0020(18) N1 0.0308(19) 0.029(2) 0.0386(19) -0.0017(18) 0.0217(17) -0.0006(17) O1 0.061(2) 0.035(2) 0.0487(18) -0.0060(16) 0.0426(18) -0.0084(16) N6 0.053(2) 0.034(3) 0.050(2) -0.010(2) 0.038(2) -0.0109(19) O2 0.075(2) 0.027(2) 0.060(2) -0.0062(16) 0.055(2) -0.0083(16) F1 0.0559(18) 0.077(2) 0.0727(19) -0.0033(17) 0.0512(17) 0.0040(16) C21 0.044(3) 0.031(3) 0.045(3) -0.009(2) 0.034(2) -0.005(2) N5 0.048(2) 0.031(2) 0.043(2) -0.0069(18) 0.034(2) -0.0058(18) F3 0.077(2) 0.048(2) 0.0567(17) 0.0198(15) 0.0425(16) 0.0107(16) C27 0.046(3) 0.036(3) 0.041(3) -0.012(2) 0.032(2) -0.011(2) C1 0.036(3) 0.022(3) 0.035(2) 0.0023(19) 0.022(2) -0.0009(19) C5 0.041(3) 0.033(3) 0.036(2) 0.002(2) 0.025(2) 0.006(2) C26 0.044(3) 0.033(3) 0.042(3) -0.002(2) 0.030(2) -0.007(2) C6 0.031(2) 0.031(3) 0.031(2) -0.0009(19) 0.020(2) -0.0008(19) C25 0.057(3) 0.032(3) 0.048(3) -0.010(2) 0.037(3) -0.013(2) C23 0.063(3) 0.035(3) 0.052(3) 0.012(3) 0.044(3) 0.010(3) C46 0.050(3) 0.048(3) 0.037(3) -0.006(2) 0.032(2) -0.005(2) C2 0.035(3) 0.031(3) 0.038(2) 0.000(2) 0.023(2) 0.000(2) C7 0.039(3) 0.035(3) 0.040(3) -0.010(2) 0.026(2) -0.005(2) C48 0.047(3) 0.041(3) 0.045(3) -0.005(2) 0.034(3) -0.008(2) C4 0.055(3) 0.038(3) 0.046(3) 0.000(2) 0.039(3) 0.003(2) C3 0.047(3) 0.036(3) 0.056(3) 0.004(2) 0.043(3) 0.004(2) C41 0.030(2) 0.046(4) 0.036(2) -0.009(2) 0.020(2) -0.008(2) C28 0.049(3) 0.038(3) 0.043(3) -0.007(2) 0.032(3) -0.014(2) N2 0.041(3) 0.069(4) 0.054(3) -0.017(2) 0.028(2) 0.000(2) C40 0.047(3) 0.040(3) 0.044(3) -0.003(2) 0.033(3) -0.005(2) C35 0.042(3) 0.054(4) 0.040(3) -0.003(3) 0.026(3) -0.006(2) C49 0.058(3) 0.035(3) 0.046(3) -0.004(2) 0.038(3) -0.006(2) C29 0.057(3) 0.045(4) 0.038(3) -0.013(2) 0.031(3) -0.019(3) C15 0.039(3) 0.059(4) 0.057(3) -0.013(3) 0.030(3) -0.001(3) C39 0.042(3) 0.042(3) 0.042(3) 0.000(2) 0.026(2) -0.002(2) C38 0.068(4) 0.044(4) 0.060(3) 0.004(3) 0.044(3) 0.006(3) N4 0.052(3) 0.047(3) 0.046(2) -0.005(2) 0.030(2) -0.006(2) C9 0.037(3) 0.054(4) 0.054(3) -0.021(3) 0.029(3) -0.011(3) C45 0.081(4) 0.042(4) 0.054(3) -0.002(3) 0.051(3) -0.005(3) C24 0.063(3) 0.030(3) 0.062(3) -0.008(3) 0.047(3) -0.009(3) C34 0.079(4) 0.068(5) 0.064(4) -0.031(3) 0.049(3) -0.042(3) C43 0.071(4) 0.056(4) 0.057(3) -0.017(3) 0.049(3) -0.012(3) C42 0.054(3) 0.044(4) 0.053(3) -0.010(3) 0.037(3) -0.008(2) C22 0.043(3) 0.033(3) 0.045(3) 0.001(2) 0.030(2) 0.000(2) C30 0.077(4) 0.055(4) 0.068(4) -0.024(3) 0.050(4) -0.020(3) C20 0.036(3) 0.043(3) 0.044(3) -0.004(2) 0.026(2) 0.003(2) C47 0.047(3) 0.030(3) 0.048(3) -0.001(2) 0.035(2) -0.004(2) C8 0.039(3) 0.051(4) 0.044(3) -0.013(3) 0.026(2) -0.004(2) C44 0.102(5) 0.063(5) 0.067(4) -0.006(3) 0.069(4) -0.006(4) C14 0.038(3) 0.076(5) 0.058(3) -0.024(3) 0.025(3) -0.004(3) C19 0.054(3) 0.041(3) 0.056(3) -0.008(3) 0.035(3) 0.003(3) C16 0.040(3) 0.082(5) 0.070(4) -0.019(4) 0.030(3) 0.011(3) C10 0.047(3) 0.056(4) 0.057(3) -0.022(3) 0.031(3) -0.016(3) C18 0.067(4) 0.054(4) 0.076(4) -0.013(3) 0.050(3) 0.010(3) C11 0.068(4) 0.060(4) 0.085(4) -0.021(4) 0.056(4) -0.015(3) C17 0.060(4) 0.075(5) 0.082(4) -0.008(4) 0.046(4) 0.022(3) C12 0.060(4) 0.083(5) 0.076(4) -0.051(4) 0.045(4) -0.033(4) C37 0.055(4) 0.062(5) 0.049(3) 0.006(3) 0.025(3) 0.012(3) C50 0.074(4) 0.038(3) 0.058(3) -0.004(3) 0.048(3) -0.009(3) C52 0.082(4) 0.029(3) 0.073(4) -0.003(3) 0.050(4) -0.004(3) C54 0.074(4) 0.041(4) 0.070(4) -0.005(3) 0.057(3) -0.009(3) C53 0.077(4) 0.044(4) 0.080(4) -0.014(3) 0.059(3) -0.006(3) C51 0.096(5) 0.043(4) 0.079(4) 0.005(3) 0.067(4) -0.005(3) C36 0.053(4) 0.069(5) 0.048(3) 0.002(3) 0.026(3) 0.002(3) C13 0.050(4) 0.087(6) 0.060(4) -0.032(4) 0.027(3) -0.007(4) C32 0.145(8) 0.060(5) 0.080(5) -0.032(4) 0.081(6) -0.029(5) C33 0.109(6) 0.079(6) 0.078(5) -0.046(4) 0.059(5) -0.061(5) C31 0.116(6) 0.071(5) 0.086(5) -0.012(4) 0.076(5) 0.006(4) F2 0.094(3) 0.092(3) 0.122(3) -0.073(3) 0.067(3) -0.043(2) F4 0.261(6) 0.080(4) 0.158(4) -0.071(3) 0.156(4) -0.056(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' O O 0.0106 0.0060 '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 N3 Ir1 N1 174.96(14) N3 Ir1 O1 79.13(13) N3 Ir1 N5 98.16(14) N1 Ir1 O1 100.22(13) N1 Ir1 N5 86.72(14) C21 Ir1 N3 80.30(16) C21 Ir1 N1 94.69(16) C21 Ir1 O1 87.09(15) C21 Ir1 N5 171.78(15) N5 Ir1 O1 84.68(13) C1 Ir1 N3 101.18(16) C1 Ir1 N1 79.50(16) C1 Ir1 O1 179.59(15) C1 Ir1 C21 93.22(17) C1 Ir1 N5 95.00(15) C27 N3 Ir1 109.5(3) C27 N3 C40 119.0(4) C40 N3 Ir1 130.7(3) C7 N1 Ir1 113.3(3) C7 N1 C20 119.2(4) C20 N1 Ir1 127.5(3) C41 O1 Ir1 130.4(3) C48 N6 N5 105.4(4) C47 O2 C48 104.3(4) C26 C21 Ir1 112.1(3) C22 C21 Ir1 129.2(3) C22 C21 C26 118.5(4) N6 N5 Ir1 125.7(3) C47 N5 Ir1 126.1(3) C47 N5 N6 107.9(4) N3 C27 C26 115.2(4) N3 C27 C28 118.1(4) C28 C27 C26 126.6(4) C6 C1 Ir1 114.6(3) C2 C1 Ir1 128.5(3) C2 C1 C6 116.9(4) C4 C5 C6 120.3(4) C21 C26 C27 114.4(4) C25 C26 C21 120.8(4) C25 C26 C27 124.1(4) C1 C6 C7 113.9(4) C5 C6 C1 121.2(4) C5 C6 C7 124.4(4) C24 C25 C26 119.5(4) F3 C23 C24 118.0(5) F3 C23 C22 117.6(5) C24 C23 C22 124.4(5) C41 C46 C47 121.3(4) C45 C46 C41 120.1(5) C45 C46 C47 118.5(5) C3 C2 C1 119.5(4) N1 C7 C6 114.1(4) N1 C7 C8 118.7(4) C8 C7 C6 126.9(4) N6 C48 O2 112.3(4) N6 C48 C49 129.7(5) O2 C48 C49 118.0(4) C5 C4 C3 118.2(4) F1 C3 C4 117.9(4) C2 C3 F1 118.3(4) C2 C3 C4 123.9(4) O1 C41 C46 125.6(4) O1 C41 C42 118.7(4) C46 C41 C42 115.7(4) C27 C28 C29 121.6(5) N4 C28 C27 121.6(5) N4 C28 C29 116.4(4) C8 N2 C15 117.7(4) N3 C40 C35 118.9(5) N3 C40 C39 121.3(4) C39 C40 C35 119.8(5) N4 C35 C40 121.8(5) N4 C35 C36 118.3(5) C36 C35 C40 119.7(5) C50 C49 C48 121.8(5) C50 C49 C54 119.2(5) C54 C49 C48 118.9(5) C34 C29 C28 119.6(5) C30 C29 C28 120.4(5) C30 C29 C34 119.8(5) N2 C15 C20 122.0(5) N2 C15 C16 119.3(5) C16 C15 C20 118.4(5) C38 C39 C40 119.0(5) C37 C38 C39 121.0(5) C28 N4 C35 118.3(4) C14 C9 C8 120.9(5) C10 C9 C8 119.9(5) C10 C9 C14 118.4(5) C44 C45 C46 121.8(5) C23 C24 C25 118.4(5) C33 C34 C29 119.5(6) C42 C43 C44 120.5(5) C43 C42 C41 122.9(5) C23 C22 C21 118.4(4) C29 C30 C31 120.4(6) N1 C20 C15 117.8(4) N1 C20 C19 122.2(4) C19 C20 C15 119.9(4) O2 C47 C46 119.4(4) N5 C47 O2 110.0(4) N5 C47 C46 130.6(5) C7 C8 C9 122.4(4) N2 C8 C7 122.1(5) N2 C8 C9 115.0(4) C45 C44 C43 119.0(5) C13 C14 C9 121.6(6) C18 C19 C20 119.8(5) C17 C16 C15 121.2(5) C9 C10 C11 120.6(5) C19 C18 C17 120.6(5) C12 C11 C10 118.4(6) C16 C17 C18 120.1(5) C13 C12 C11 122.5(6) C13 C12 F2 120.0(6) F2 C12 C11 117.6(7) C36 C37 C38 121.4(5) C49 C50 C51 120.5(5) C51 C52 C53 120.7(5) C49 C54 C53 120.5(5) C52 C53 C54 119.5(5) C52 C51 C50 119.6(5) C37 C36 C35 119.1(5) C12 C13 C14 118.3(6) C33 C32 F4 118.4(8) C31 C32 C33 123.0(7) C31 C32 F4 118.6(8) C32 C33 C34 119.1(7) C32 C31 C30 118.1(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ir1 N3 2.068(3) Ir1 N1 2.069(3) Ir1 O1 2.148(3) Ir1 C21 1.992(5) Ir1 N5 2.139(4) Ir1 C1 1.985(4) N3 C27 1.360(5) N3 C40 1.369(6) N1 C7 1.341(5) N1 C20 1.381(5) O1 C41 1.299(5) N6 N5 1.406(5) N6 C48 1.285(5) O2 C48 1.369(5) O2 C47 1.355(5) F1 C3 1.364(5) C21 C26 1.409(6) C21 C22 1.398(6) N5 C47 1.306(5) F3 C23 1.358(5) C27 C26 1.450(6) C27 C28 1.444(6) C1 C6 1.416(5) C1 C2 1.405(6) C5 C6 1.403(6) C5 C4 1.361(6) C26 C25 1.406(6) C6 C7 1.459(6) C25 C24 1.380(6) C23 C24 1.365(6) C23 C22 1.371(6) C46 C41 1.417(7) C46 C45 1.401(6) C46 C47 1.432(6) C2 C3 1.363(6) C7 C8 1.442(6) C48 C49 1.456(6) C4 C3 1.375(6) C41 C42 1.417(6) C28 C29 1.485(7) C28 N4 1.316(6) N2 C15 1.361(6) N2 C8 1.300(6) C40 C35 1.414(6) C40 C39 1.393(7) C35 N4 1.351(6) C35 C36 1.405(7) C49 C50 1.367(6) C49 C54 1.380(6) C29 C34 1.388(6) C29 C30 1.357(7) C15 C20 1.422(6) C15 C16 1.411(7) C39 C38 1.382(6) C38 C37 1.378(7) C9 C8 1.482(7) C9 C14 1.384(6) C9 C10 1.381(7) C45 C44 1.360(7) C34 C33 1.378(8) C43 C42 1.357(6) C43 C44 1.385(7) C30 C31 1.398(8) C20 C19 1.390(6) C14 C13 1.375(8) C19 C18 1.380(6) C16 C17 1.348(7) C10 C11 1.391(7) C18 C17 1.407(7) C11 C12 1.371(7) C12 C13 1.358(9) C12 F2 1.361(7) C37 C36 1.365(7) C50 C51 1.394(7) C52 C53 1.374(7) C52 C51 1.357(7) C54 C53 1.381(7) C32 C33 1.349(10) C32 C31 1.346(9) C32 F4 1.370(8) 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 1 0.000 0.000 0.000 30.4 0.0 2 0.000 -0.050 0.250 13.9 0.0 3 0.000 0.000 0.500 30.4 0.0 4 0.000 0.050 0.750 13.9 0.0 5 0.000 0.351 0.250 122.4 36.9 6 0.000 0.649 0.750 122.4 37.0 7 0.178 0.320 0.829 28.4 0.1 8 0.178 0.680 0.329 28.4 0.0 9 0.322 0.180 0.171 28.4 1.2 10 0.322 0.820 0.671 28.4 1.9 11 0.500 0.149 0.750 122.4 37.0 12 0.500 0.500 1.000 30.4 0.0 13 0.500 0.500 0.500 30.4 0.0 14 0.500 0.851 0.250 122.4 36.9 15 0.500 0.450 0.250 13.9 0.0 16 0.500 0.550 0.750 13.9 0.0 17 0.678 0.180 0.329 28.4 0.0 18 0.678 0.820 0.829 28.4 0.1 19 0.822 0.320 0.671 28.4 1.9 20 0.822 0.680 0.171 28.4 1.2