#------------------------------------------------------------------------------ #$Date: 2021-11-04 02:00:01 +0200 (Thu, 04 Nov 2021) $ #$Revision: 270277 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708696.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_7708696 loop_ _publ_author_name 'Li, Qiuxia' 'Shi, Chao' 'Huang, Manli' 'Zhang, Xinghua' 'Sun, Fangxiang' 'Zheng, Ying' 'Yan, Hong' 'Yang, Chuluo' 'Yuan, Aihua' _publ_section_title ; Three types of charged ligand-based neutral phosphorescent iridium(iii) complexes featuring nido-carborane: synthesis, structures, and solution processed organic light-emitting diode applications ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02990H _journal_year 2021 _chemical_formula_sum 'C42 H50 B9 Ir N4' _chemical_formula_weight 900.35 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2021-07-07 deposited with the CCDC. 2021-10-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 107.7060(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.6519(7) _cell_length_b 14.2649(7) _cell_length_c 23.4999(12) _cell_measurement_reflns_used 9887 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.61 _cell_measurement_theta_min 2.31 _cell_volume 4679.0(4) _computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0464 _diffrn_reflns_av_unetI/netI 0.0440 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 35583 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 2.046 _exptl_absorpt_coefficient_mu 2.885 _exptl_absorpt_correction_T_max 0.4494 _exptl_absorpt_correction_T_min 0.3915 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_density_diffrn 1.278 _exptl_crystal_description block _exptl_crystal_F_000 1808 _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.370 _exptl_crystal_size_min 0.330 _refine_diff_density_max 1.672 _refine_diff_density_min -1.007 _refine_diff_density_rms 0.115 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.806 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 547 _refine_ls_number_reflns 9183 _refine_ls_number_restraints 156 _refine_ls_restrained_S_all 0.820 _refine_ls_R_factor_all 0.0574 _refine_ls_R_factor_gt 0.0391 _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^)+(0.0883P)^2^+13.1937P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1063 _refine_ls_wR_factor_ref 0.1176 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7112 _reflns_number_total 9183 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02990h2.cif _cod_data_source_block Ir2 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7708696 _shelx_shelxl_version_number 2018/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.392 _shelx_estimated_absorpt_t_max 0.449 _shelx_res_file ; TITL 1 in P2(1)/n 1_sq.res created by SHELXL-2018/1 at 11:16:00 on 09-Jan-2019 CELL 0.71073 14.6519 14.2649 23.4999 90.000 107.706 90.000 ZERR 4.00 0.0007 0.0007 0.0012 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N B Ir UNIT 168 200 16 36 4 OMIT -1.00 52.00 L.S. 16 0 40 ACTA BOND $h FMAP 2 PLAN 20 simu 0.02 0.04 3.8 c35 > c42 isor 0.01 b1 c2 c36 c37 c38 c39 c40 isor 0.005 c41 c42 eadp c2 c2' eadp c36 c36' eadp c37 c37' eadp c38 c38' eadp c40 c40' eadp c41 c41' eadp c42 c42' dfix 1.53 0.01 c35 c36 c35 c37 c35 c38 c39 c40 c39 c41 c39 c42 dfix 2.54 0.02 c36 c37 c37 c38 c38 c36 c40 c41 c41 c42 c42 c40 dfix 1.53 0.01 c35 c36' c35 c37' c35 c38' c39 c40' c39 c41' c39 c42' dfix 2.54 0.02 c36' c37' c37' c38' c38' c36' c40' c41' c41' c42' c42' c40' dfix 2.65 0.02 b8 h1b b9 h1b' dfix 1.40 0.01 b2 h1b b3 h1b b5 h1b' b6 h1b' size 0.40 0.37 0.33 conf BIND C39 C40' BIND C39 C42' ABIN TEMP 23.000 WGHT 0.088300 13.193704 FVAR 0.09936 0.63937 0.67004 0.74287 MOLE 1 IR1 5 0.382377 0.425933 0.202450 11.00000 0.03257 0.03842 = 0.03296 0.00707 0.01251 -0.00100 N1 3 0.315712 0.383756 0.262854 11.00000 0.03791 0.05234 = 0.03380 0.00470 0.01320 -0.01513 N2 3 0.495556 0.341072 0.244639 11.00000 0.03784 0.03938 = 0.04669 0.01279 0.01226 -0.00190 N3 3 0.270736 0.502867 0.153338 11.00000 0.03583 0.05482 = 0.03182 0.00184 0.00641 0.00563 N4 3 0.442869 0.491127 0.146734 11.00000 0.04691 0.02941 = 0.03780 0.00373 0.02532 0.00297 B1 4 0.580113 0.956889 0.311911 11.00000 0.12718 0.06679 = 0.12027 -0.00576 0.06992 0.00244 AFIX 153 H1 2 0.533848 1.015876 0.315540 11.00000 -1.20000 AFIX 0 B2 4 0.568885 0.921669 0.236116 11.00000 0.07684 0.06050 = 0.11396 0.03333 0.04872 0.00884 AFIX 153 H2 2 0.538362 0.964536 0.195901 11.00000 -1.20000 AFIX 0 B3 4 0.550949 0.802394 0.236241 11.00000 0.04743 0.04782 = 0.07710 0.00905 0.02684 -0.00345 AFIX 153 H3 2 0.505531 0.768224 0.195487 11.00000 -1.20000 AFIX 0 B4 4 0.649029 0.750028 0.281903 11.00000 0.07230 0.07817 = 0.11572 -0.00551 0.03895 0.00281 AFIX 153 H4 2 0.674047 0.681019 0.271967 11.00000 -1.20000 AFIX 0 B5 4 0.652475 0.778876 0.354153 11.00000 0.10664 0.08483 = 0.07315 0.00128 0.02100 -0.03515 AFIX 153 H5 2 0.676198 0.730898 0.392479 11.00000 -1.20000 AFIX 0 B6 4 0.680520 0.898585 0.361908 11.00000 0.15357 0.08835 = 0.10394 -0.03028 0.06675 -0.06877 AFIX 153 H6 2 0.724339 0.928053 0.404767 11.00000 -1.20000 AFIX 0 B7 4 0.681307 0.939844 0.290509 11.00000 0.13645 0.06732 = 0.09973 0.00368 0.04346 -0.05028 AFIX 153 H7 2 0.725979 0.999874 0.286362 11.00000 -1.20000 AFIX 0 B8 4 0.662691 0.842682 0.241299 11.00000 0.05349 0.08663 = 0.07871 0.01452 0.03511 -0.00091 AFIX 153 H8 2 0.694710 0.836865 0.204745 11.00000 -1.20000 AFIX 0 B9 4 0.732295 0.830353 0.318214 11.00000 0.06414 0.09417 = 0.08424 0.01228 0.01259 -0.03361 AFIX 153 H9 2 0.809965 0.817325 0.332410 11.00000 -1.20000 PART 1 AFIX 0 H1B 2 0.493580 0.873741 0.249326 21.00000 -1.20000 PART 2 H1B' 2 0.605078 0.850977 0.374781 -21.00000 -1.20000 PART 0 C1 1 0.548814 0.769139 0.301380 11.00000 0.05039 0.03910 = 0.06735 0.00295 0.02967 -0.00447 PART 1 C2 1 0.556596 0.857633 0.343686 21.00000 0.07863 0.03722 = 0.08275 -0.00404 0.05171 -0.01337 AFIX 153 H2A 2 0.492458 0.867012 0.358121 21.00000 -1.20000 PART 2 AFIX 0 C2' 1 0.506570 0.876235 0.285458 -21.00000 0.07863 0.03722 = 0.08275 -0.00404 0.05171 -0.01337 AFIX 153 H2' 2 0.442387 0.890322 0.299070 -21.00000 -1.20000 PART 0 AFIX 0 C3 1 0.271384 0.301114 0.261421 11.00000 0.04316 0.05719 = 0.03857 0.00201 0.00779 -0.01657 AFIX 43 H3A 2 0.274284 0.257366 0.232680 11.00000 -1.20000 AFIX 0 C4 1 0.221858 0.278409 0.300664 11.00000 0.06123 0.08252 = 0.05550 0.00379 0.01821 -0.04151 AFIX 43 H4A 2 0.192133 0.220358 0.298599 11.00000 -1.20000 AFIX 0 C5 1 0.217054 0.343358 0.343198 11.00000 0.06949 0.09249 = 0.05522 -0.00005 0.03715 -0.03578 AFIX 43 H5A 2 0.182198 0.330562 0.369409 11.00000 -1.20000 AFIX 0 C6 1 0.264146 0.426561 0.346239 11.00000 0.06310 0.07436 = 0.04421 -0.00637 0.02794 -0.02259 AFIX 43 H6A 2 0.262837 0.469976 0.375504 11.00000 -1.20000 AFIX 0 C7 1 0.313526 0.446969 0.306531 11.00000 0.03517 0.07138 = 0.03030 0.00744 0.01106 -0.01003 C8 1 0.368842 0.533260 0.305784 11.00000 0.03838 0.04650 = 0.03806 0.00446 0.01394 -0.00103 C9 1 0.417487 0.536293 0.262615 11.00000 0.03092 0.04091 = 0.03157 0.00664 0.01183 0.00095 C10 1 0.475474 0.613410 0.263427 11.00000 0.03543 0.03597 = 0.03966 0.00915 0.01909 0.00590 AFIX 43 H10 2 0.509150 0.615899 0.235699 11.00000 -1.20000 AFIX 0 C11 1 0.485866 0.687107 0.303491 11.00000 0.04247 0.03697 = 0.04661 0.00899 0.01931 0.00762 C12 1 0.433566 0.683141 0.344377 11.00000 0.05524 0.04906 = 0.04721 -0.00495 0.02538 -0.00444 AFIX 43 H12 2 0.437283 0.732816 0.370617 11.00000 -1.20000 AFIX 0 C13 1 0.376908 0.607350 0.346483 11.00000 0.05073 0.06449 = 0.04545 -0.00368 0.02829 -0.01079 AFIX 43 H13 2 0.344066 0.605037 0.374661 11.00000 -1.20000 AFIX 0 C14 1 0.564414 0.365061 0.295025 11.00000 0.04572 0.04986 = 0.05383 0.01246 0.01338 0.00429 AFIX 43 H14 2 0.562341 0.423888 0.311646 11.00000 -1.20000 AFIX 0 C15 1 0.637426 0.305047 0.322425 11.00000 0.04944 0.05953 = 0.06728 0.01880 0.00125 0.00242 AFIX 43 H15 2 0.684164 0.322623 0.357397 11.00000 -1.20000 AFIX 0 C16 1 0.640702 0.217709 0.297301 11.00000 0.06677 0.05425 = 0.09728 0.02815 0.00691 0.01507 AFIX 43 H16 2 0.689860 0.176076 0.315283 11.00000 -1.20000 AFIX 0 C17 1 0.571543 0.193209 0.246144 11.00000 0.06300 0.03866 = 0.08326 0.01099 0.01159 0.00916 AFIX 43 H17 2 0.573789 0.134866 0.228960 11.00000 -1.20000 AFIX 0 C18 1 0.497833 0.254850 0.219584 11.00000 0.05505 0.03831 = 0.05506 0.01142 0.02141 -0.00117 C19 1 0.418114 0.236082 0.165933 11.00000 0.06223 0.03558 = 0.05184 0.01262 0.02295 -0.00398 C20 1 0.349801 0.307860 0.148496 11.00000 0.04944 0.04329 = 0.03544 0.00385 0.02051 -0.01267 C21 1 0.272751 0.290762 0.096965 11.00000 0.05825 0.06092 = 0.04344 0.00172 0.01898 -0.00926 AFIX 43 H21 2 0.225878 0.336589 0.083923 11.00000 -1.20000 AFIX 0 C22 1 0.263911 0.207484 0.064578 11.00000 0.07384 0.06156 = 0.04885 -0.00929 0.02336 -0.02215 AFIX 43 H22 2 0.211620 0.198223 0.030789 11.00000 -1.20000 AFIX 0 C23 1 0.332854 0.139195 0.082848 11.00000 0.08461 0.06008 = 0.05667 -0.00884 0.03374 -0.01795 AFIX 43 H23 2 0.328225 0.084159 0.060934 11.00000 -1.20000 AFIX 0 C24 1 0.408263 0.152566 0.133389 11.00000 0.08048 0.04476 = 0.07036 0.00683 0.03582 0.00069 AFIX 43 H24 2 0.453708 0.105425 0.146334 11.00000 -1.20000 AFIX 0 C25 1 0.535186 0.485273 0.148120 11.00000 0.04603 0.04471 = 0.04549 0.00296 0.02388 0.00468 AFIX 43 H25 2 0.573772 0.440671 0.172984 11.00000 -1.20000 AFIX 0 C26 1 0.575328 0.541129 0.115079 11.00000 0.06562 0.05902 = 0.04983 -0.00413 0.03463 -0.01257 AFIX 43 H26 2 0.640027 0.534807 0.118705 11.00000 -1.20000 AFIX 0 C27 1 0.520463 0.607410 0.076041 11.00000 0.09230 0.05703 = 0.04454 -0.00500 0.04092 -0.02302 C28 1 0.425130 0.613230 0.073861 11.00000 0.09882 0.03654 = 0.04368 0.00892 0.03613 -0.00015 AFIX 43 H28 2 0.385416 0.656245 0.048221 11.00000 -1.20000 AFIX 0 C29 1 0.387373 0.556061 0.109233 11.00000 0.06250 0.03288 = 0.03482 0.00032 0.02158 0.00376 C30 1 0.287849 0.560043 0.111533 11.00000 0.05541 0.04579 = 0.03187 -0.00307 0.01198 0.01047 C31 1 0.217089 0.617600 0.075951 11.00000 0.08151 0.06118 = 0.02951 0.00327 0.00875 0.03050 AFIX 43 H31 2 0.230413 0.654917 0.047006 11.00000 -1.20000 AFIX 0 C32 1 0.126963 0.620045 0.083086 11.00000 0.07254 0.08828 = 0.03843 -0.01127 -0.00289 0.03633 C33 1 0.110612 0.559406 0.125389 11.00000 0.04485 0.10697 = 0.05407 -0.01157 0.00478 0.02124 AFIX 43 H33 2 0.050344 0.557126 0.130778 11.00000 -1.20000 AFIX 0 C34 1 0.182738 0.502907 0.159240 11.00000 0.03743 0.08160 = 0.05283 0.00023 0.01291 0.00740 AFIX 43 H34 2 0.169926 0.463241 0.187281 11.00000 -1.20000 AFIX 0 C35 1 0.564143 0.669496 0.039046 11.00000 0.12649 0.08287 = 0.05643 0.00686 0.05466 -0.02973 PART 1 C36 1 0.495128 0.682980 -0.023005 31.00000 0.14241 0.10701 = 0.04458 0.00044 0.03790 -0.05661 AFIX 137 H36A 2 0.446058 0.726572 -0.021392 31.00000 -1.50000 H36B 2 0.466399 0.623920 -0.038065 31.00000 -1.50000 H36C 2 0.529134 0.707005 -0.048933 31.00000 -1.50000 AFIX 0 C37 1 0.654397 0.617375 0.031280 31.00000 0.17326 0.15331 = 0.13016 0.02913 0.10127 -0.03857 AFIX 137 H37A 2 0.687005 0.657901 0.011223 31.00000 -1.50000 H37B 2 0.634223 0.561550 0.008040 31.00000 -1.50000 H37C 2 0.696963 0.600913 0.069843 31.00000 -1.50000 AFIX 0 C38 1 0.596357 0.760367 0.070398 31.00000 0.12611 0.10004 = 0.06533 0.00297 0.03273 -0.08124 AFIX 137 H38A 2 0.541680 0.794646 0.073489 31.00000 -1.50000 H38B 2 0.629062 0.796572 0.048165 31.00000 -1.50000 H38C 2 0.639019 0.748244 0.109674 31.00000 -1.50000 PART 0 AFIX 0 C39 1 0.048263 0.688158 0.047435 11.00000 0.08449 0.10352 = 0.06646 -0.01254 -0.00892 0.04674 PART 1 C40 1 0.009294 0.740304 0.091732 41.00000 0.06448 0.08389 = 0.09926 -0.00858 0.00892 0.03385 AFIX 137 H40A 2 -0.010388 0.695879 0.116372 41.00000 -1.50000 H40B 2 -0.044641 0.777780 0.070321 41.00000 -1.50000 H40C 2 0.058374 0.780086 0.116397 41.00000 -1.50000 AFIX 0 C41 1 0.089158 0.760853 0.011294 41.00000 0.11536 0.09338 = 0.05662 -0.00185 -0.00345 0.04263 AFIX 137 H41A 2 0.037539 0.797378 -0.013898 41.00000 -1.50000 H41B 2 0.121063 0.728087 -0.012891 41.00000 -1.50000 H41C 2 0.133875 0.801540 0.038572 41.00000 -1.50000 AFIX 0 C42 1 -0.027019 0.632617 0.001941 41.00000 0.10833 0.10866 = 0.09330 -0.00860 -0.03336 0.03427 AFIX 137 H42A 2 -0.060120 0.592696 0.022028 41.00000 -1.50000 H42B 2 0.002967 0.594993 -0.021183 41.00000 -1.50000 H42C 2 -0.071870 0.674772 -0.024009 41.00000 -1.50000 PART 2 AFIX 0 C36' 1 0.525925 0.643275 -0.026397 -31.00000 0.14241 0.10701 = 0.04458 0.00044 0.03790 -0.05661 AFIX 137 H36D 2 0.458055 0.633072 -0.036932 -31.00000 -1.50000 H36E 2 0.556743 0.586974 -0.033429 -31.00000 -1.50000 H36F 2 0.538757 0.693162 -0.050302 -31.00000 -1.50000 AFIX 0 C37' 1 0.523142 0.765590 0.049500 -31.00000 0.17326 0.15331 = 0.13016 0.02913 0.10127 -0.03857 AFIX 137 H37D 2 0.517153 0.767501 0.089044 -31.00000 -1.50000 H37E 2 0.461283 0.774393 0.020731 -31.00000 -1.50000 H37F 2 0.565530 0.814548 0.045218 -31.00000 -1.50000 AFIX 0 C38' 1 0.673721 0.673461 0.060522 -31.00000 0.12611 0.10004 = 0.06533 0.00297 0.03273 -0.08124 AFIX 137 H38D 2 0.695314 0.721414 0.038984 -31.00000 -1.50000 H38E 2 0.699123 0.613990 0.053595 -31.00000 -1.50000 H38F 2 0.695452 0.687467 0.102457 -31.00000 -1.50000 AFIX 0 C40' 1 0.035742 0.768744 0.088031 -41.00000 0.06448 0.08389 = 0.09926 -0.00858 0.00892 0.03385 AFIX 137 H40D 2 -0.021506 0.803080 0.068331 -41.00000 -1.50000 H40E 2 0.090017 0.809933 0.096206 -41.00000 -1.50000 H40F 2 0.030911 0.743452 0.124863 -41.00000 -1.50000 AFIX 0 C41' 1 0.065145 0.724904 -0.009183 -41.00000 0.11536 0.09338 = 0.05662 -0.00185 -0.00345 0.04263 AFIX 137 H41D 2 0.010414 0.760436 -0.031679 -41.00000 -1.50000 H41E 2 0.074835 0.673139 -0.032809 -41.00000 -1.50000 H41F 2 0.120859 0.764363 0.001149 -41.00000 -1.50000 AFIX 0 C42' 1 -0.043565 0.626753 0.032097 -41.00000 0.10833 0.10866 = 0.09330 -0.00860 -0.03336 0.03427 AFIX 137 H42D 2 -0.050158 0.599829 0.068081 -41.00000 -1.50000 H42E 2 -0.038777 0.577577 0.005262 -41.00000 -1.50000 H42F 2 -0.098516 0.664899 0.013468 -41.00000 -1.50000 PART 0 AFIX 0 HKLF 4 REM 1 in P2(1)/n REM R1 = 0.0391 for 7112 Fo > 4sig(Fo) and 0.0574 for all 9183 data REM 547 parameters refined using 156 restraints END WGHT 0.0714 0.8151 REM Highest difference peak 1.672, deepest hole -1.007, 1-sigma level 0.115 Q1 1 0.4103 0.4315 0.2439 11.00000 0.05 1.67 Q2 1 0.4347 0.4264 0.1854 11.00000 0.05 1.49 Q3 1 0.3352 0.4347 0.2252 11.00000 0.05 1.31 Q4 1 0.3528 0.4252 0.1578 11.00000 0.05 1.28 Q5 1 0.3614 0.4579 0.2286 11.00000 0.05 1.26 Q6 1 0.4040 0.4764 0.1888 11.00000 0.05 0.79 Q7 1 0.3545 0.3777 0.2161 11.00000 0.05 0.79 Q8 1 0.5040 0.8620 0.3219 11.00000 0.05 0.73 Q9 1 0.5260 0.9625 0.2800 11.00000 0.05 0.69 Q10 1 0.6437 0.9254 0.1050 11.00000 0.05 0.60 Q11 1 0.6870 0.6360 0.0456 11.00000 0.05 0.59 Q12 1 0.6176 0.9302 0.3540 11.00000 0.05 0.56 Q13 1 0.6835 0.9528 0.3297 11.00000 0.05 0.53 Q14 1 0.0181 0.6577 0.0542 11.00000 0.05 0.47 Q15 1 0.5980 0.6020 -0.0052 11.00000 0.05 0.45 Q16 1 0.5859 0.8603 0.3640 11.00000 0.05 0.44 Q17 1 0.2721 0.4386 0.3679 11.00000 0.05 0.42 Q18 1 0.0418 0.7068 0.0057 11.00000 0.05 0.42 Q19 1 0.6960 0.8839 0.3538 11.00000 0.05 0.41 Q20 1 0.6234 0.9183 0.2477 11.00000 0.05 0.40 ; _shelx_res_checksum 97334 _shelx_hkl_file ; 2 0 0 172.08 5.33 2 0 0 186.18 5.37 -2 0 0 179.74 5.34 -2 0 0 175.59 5.37 3 0 0 -0.45 0.24 3 0 0 -0.13 0.21 -3 0 0 0.15 0.25 -3 0 0 -0.47 0.27 4 0 0 408.77 11.24 -4 0 0 368.91 11.14 -4 0 0 352.20 10.87 -4 0 0 371.91 11.22 4 0 0 367.91 11.13 5 0 0 -0.78 0.40 5 0 0 -0.50 0.38 -5 0 0 0.44 0.26 -5 0 0 -0.18 0.40 -5 0 0 -0.13 0.43 -6 0 0 72.23 2.88 -6 0 0 70.87 2.41 -6 0 0 72.01 2.91 6 0 0 72.72 2.79 7 0 0 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403.95 12.57 1 -6 3 408.70 12.44 1 -6 3 390.64 12.25 -1 -6 -3 390.02 11.71 1 6 3 409.53 11.70 2 -6 3 67.00 2.90 2 -6 3 67.89 3.05 -2 -6 -3 69.70 3.16 3 -6 3 3.39 1.10 3 -6 3 3.62 0.79 -3 -6 -3 3.47 1.07 -4 -6 -3 6.19 1.19 4 -6 3 5.15 1.20 4 -6 3 7.15 0.96 5 -6 3 293.88 9.04 5 -6 3 292.68 9.85 -5 -6 -3 291.74 9.73 -6 -6 -3 13.68 2.00 6 -6 3 13.42 1.14 6 -6 3 11.94 1.85 7 -6 3 5.31 0.67 7 -6 3 2.49 1.38 -7 -6 -3 3.77 1.37 -7 6 -3 3.07 1.28 8 -6 3 16.78 2.29 -8 -6 -3 14.33 1.31 -8 -6 -3 17.96 2.39 8 6 3 16.30 1.07 -8 6 -3 15.66 2.26 9 -6 3 120.22 5.66 -9 -6 -3 115.20 4.29 -9 -6 -3 130.46 5.47 -9 6 -3 131.32 5.44 9 6 3 127.15 4.16 -10 -6 -3 3.45 1.81 10 -6 3 0.78 1.70 -10 -6 -3 0.80 1.53 -10 -6 -3 -0.16 1.19 10 6 3 2.25 0.82 -10 6 -3 2.73 1.66 -11 -6 -3 19.02 2.57 -11 -6 -3 14.58 2.30 11 -6 3 19.65 2.84 -11 6 -3 16.30 2.48 11 6 3 18.02 1.67 12 -6 3 13.70 2.61 -12 -6 -3 11.15 2.42 -12 -6 -3 9.79 2.23 12 6 3 12.94 1.83 -12 6 -3 11.68 2.49 -13 -6 -3 31.83 4.23 13 -6 3 38.44 4.57 -13 -6 -3 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1.01 -9 7 3 0.55 0.96 8 -7 -3 207.81 7.66 8 -7 -3 205.18 6.79 -8 -7 3 216.68 8.05 -8 -7 3 208.55 6.98 -8 7 3 203.66 6.90 -7 -7 3 12.30 2.00 -7 -7 3 9.84 1.28 7 -7 -3 9.16 1.26 7 -7 -3 8.55 1.64 -7 7 3 9.97 1.39 -6 -7 3 43.76 2.96 -6 -7 3 40.87 1.95 6 -7 -3 41.99 2.38 -6 -7 3 42.21 2.14 6 -7 -3 40.12 2.64 5 -7 -3 0.58 0.90 -5 -7 3 1.65 0.65 -5 -7 3 -0.60 1.07 -5 -7 3 0.19 0.57 5 -7 -3 0.42 0.89 4 -7 -3 614.25 18.67 -4 -7 3 615.88 18.26 4 -7 -3 623.99 18.67 -4 -7 3 618.78 19.22 3 -7 -3 3.36 1.02 3 -7 -3 1.69 0.72 -3 -7 3 2.59 0.92 -3 -7 3 2.89 0.70 3 7 -3 2.48 0.83 2 -7 -3 98.93 3.72 -2 -7 3 102.66 3.61 2 -7 -3 103.20 4.10 -2 -7 3 101.12 4.26 2 7 -3 99.56 3.72 1 -7 -3 12.67 1.14 1 -7 -3 13.01 1.59 -1 -7 3 11.97 1.54 -1 -7 3 12.62 1.20 -1 7 3 11.93 1.26 0 -7 3 247.43 8.08 0 -7 -3 239.54 8.08 0 -7 -3 232.68 7.32 0 -7 3 227.90 7.62 0 7 3 241.67 7.29 1 -7 3 0.79 0.69 -1 -7 -3 -0.41 0.35 -1 -7 -3 0.11 0.83 1 -7 3 -0.06 0.70 1 7 3 -0.67 0.36 -2 -7 -3 139.91 4.39 2 -7 3 144.84 5.31 2 -7 3 146.45 5.23 -2 -7 -3 145.86 5.52 2 7 3 142.14 4.42 3 -7 3 1.24 0.74 -3 -7 -3 1.12 0.97 3 -7 3 1.13 1.05 4 -7 3 110.01 4.79 -4 -7 -3 113.92 4.79 4 -7 3 118.12 4.26 5 -7 3 2.89 0.81 -5 -7 -3 2.23 1.21 5 -7 3 1.60 1.31 6 -7 3 116.31 5.17 6 -7 3 111.03 4.02 -6 -7 -3 111.15 4.94 -7 -7 -3 9.85 1.90 7 -7 3 10.49 1.96 7 -7 3 8.98 1.10 -8 -7 -3 52.48 3.57 8 -7 3 44.28 3.58 -9 -7 -3 -1.35 1.40 9 -7 3 -1.80 1.45 -10 -7 -3 84.91 4.57 10 -7 3 83.50 5.07 -10 -7 -3 73.04 3.87 -10 7 -3 85.12 4.56 11 -7 3 1.14 2.00 -11 -7 -3 1.23 1.86 -11 -7 -3 -2.34 1.83 -11 7 -3 3.17 1.90 11 7 3 1.06 0.87 -12 -7 -3 8.83 2.50 -12 -7 -3 10.82 2.57 12 -7 3 11.96 2.68 12 7 3 13.78 1.75 -12 7 -3 12.18 2.50 -13 -7 -3 1.33 2.40 -13 -7 -3 3.00 2.42 13 -7 3 -2.36 2.28 13 7 3 1.29 1.16 -13 7 -3 2.81 2.31 14 -7 3 59.06 5.71 -14 -7 -3 43.77 4.80 -14 -7 -3 50.78 5.22 -14 7 -3 40.57 5.30 -15 -7 -3 1.38 2.94 15 -7 3 5.19 3.55 -15 -7 -3 -4.96 2.73 -15 7 -3 4.13 3.04 -16 -7 -3 0.45 3.38 16 -7 3 0.96 3.82 -16 7 -3 -1.10 3.30 16 -8 -3 0.96 3.30 -16 -8 3 -5.46 3.18 -16 -8 3 -0.70 3.26 -15 -8 3 11.11 3.38 -15 -8 3 9.98 3.24 15 -8 -3 14.18 3.52 -15 -8 3 15.21 2.74 -14 -8 3 13.97 3.29 -14 -8 3 15.44 3.13 14 -8 -3 17.32 3.29 -14 -8 3 11.69 2.64 -13 -8 3 21.79 2.68 13 -8 -3 19.83 3.24 -13 -8 3 24.42 3.51 -12 -8 3 -1.08 1.60 -12 -8 3 -0.24 2.12 12 -8 -3 -0.55 1.86 -11 -8 3 36.29 2.79 -11 -8 3 38.42 4.06 11 -8 -3 39.85 1.76 11 -8 -3 32.22 3.77 -10 -8 3 46.14 4.14 10 -8 -3 44.31 2.35 10 -8 -3 43.94 3.76 -10 -8 3 40.73 2.80 -9 -8 3 10.74 2.15 -9 -8 3 13.54 1.86 9 -8 -3 10.45 2.05 9 -8 -3 9.73 1.45 -9 8 3 8.97 1.52 8 -8 -3 7.22 1.75 -8 -8 3 4.55 1.69 -8 -8 3 5.58 1.14 8 -8 -3 4.39 1.12 7 -8 -3 148.85 5.87 7 -8 -3 140.52 5.21 -7 -8 3 152.25 5.08 -7 -8 3 132.49 6.10 -6 -8 3 89.23 3.48 6 -8 -3 90.49 3.91 -6 -8 3 92.31 4.74 6 -8 -3 94.76 4.31 -5 -8 3 16.74 1.43 5 -8 -3 19.05 1.98 5 -8 -3 14.60 2.00 -5 -8 3 19.30 2.45 -4 -8 3 14.81 2.17 4 -8 -3 14.88 1.93 -4 -8 3 13.81 1.31 4 -8 -3 14.73 1.66 -3 -8 3 269.95 8.43 -3 -8 3 278.95 9.49 3 -8 -3 267.11 8.75 3 -8 -3 263.94 8.98 -2 -8 3 59.63 2.57 -2 -8 3 60.57 3.33 2 -8 -3 61.73 2.70 2 -8 -3 61.24 3.14 -1 -8 3 1.02 0.94 -1 -8 3 0.68 0.66 1 -8 -3 0.51 0.63 1 -8 -3 0.62 0.97 -1 8 3 1.03 0.82 0 -8 3 25.90 1.84 0 -8 -3 25.59 2.30 0 -8 -3 25.90 1.51 0 -8 3 25.31 2.05 0 8 3 26.13 1.46 1 -8 3 116.76 4.72 1 -8 3 119.54 4.60 -1 -8 -3 116.78 3.94 -1 -8 -3 119.75 4.96 1 8 3 122.16 3.90 -2 -8 -3 53.74 1.94 2 -8 3 51.96 2.94 -2 -8 -3 52.93 3.10 2 -8 3 50.26 2.72 2 8 3 52.50 1.96 3 -8 3 3.18 1.30 3 -8 3 3.12 0.84 -3 -8 -3 1.78 1.30 4 -8 3 29.11 1.96 -4 -8 -3 28.24 2.66 4 -8 3 24.34 2.69 -5 -8 -3 172.26 6.86 5 -8 3 175.79 6.03 5 -8 3 175.67 6.86 -6 -8 -3 8.27 1.92 6 -8 3 10.68 1.37 6 -8 3 13.30 2.15 7 -8 3 3.67 0.96 7 -8 3 2.41 1.72 -7 -8 -3 2.96 1.60 -8 -8 -3 21.82 2.91 8 -8 3 19.99 1.74 8 -8 3 18.51 2.64 9 -8 3 59.59 4.28 -9 -8 -3 56.93 4.18 10 -8 3 7.53 2.19 -10 -8 -3 9.32 2.32 11 -8 3 7.98 2.57 -11 -8 -3 5.85 2.08 -11 -8 -3 10.12 2.57 12 -8 3 35.92 4.71 -12 -8 -3 23.39 3.40 -12 -8 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5 -9 -3 165.44 6.14 4 -9 -3 110.33 4.54 -4 -9 3 108.22 3.97 -4 -9 3 113.27 5.27 4 -9 -3 107.48 4.73 3 -9 -3 6.65 1.18 -3 -9 3 6.83 1.06 -3 -9 3 5.54 1.54 3 -9 -3 6.90 1.50 2 -9 -3 31.81 2.68 2 -9 -3 31.15 2.03 -2 -9 3 34.12 2.80 -2 -9 3 32.90 1.95 1 -9 -3 214.56 7.70 -1 -9 3 201.67 7.03 -1 -9 3 219.51 7.84 1 -9 -3 209.23 6.92 0 -9 -3 10.24 1.73 0 -9 -3 8.90 1.22 0 -9 3 12.00 1.51 0 -9 3 11.81 1.86 0 9 3 10.09 1.32 -1 -9 -3 1.59 1.22 1 -9 3 1.56 1.09 1 -9 3 1.25 1.10 -1 -9 -3 1.38 0.66 1 9 3 0.36 0.57 2 -9 3 41.28 2.62 -2 -9 -3 33.87 1.63 2 -9 3 40.66 2.90 -2 -9 -3 36.68 3.00 2 9 3 33.56 1.66 3 -9 3 219.74 7.67 3 -9 3 216.22 7.96 -3 -9 -3 222.10 8.20 4 -9 3 26.34 2.93 4 -9 3 20.49 1.98 -4 -9 -3 20.83 2.65 -5 -9 -3 1.88 1.44 5 -9 3 3.07 1.65 5 -9 3 5.22 1.19 -6 -9 -3 37.57 3.42 6 -9 3 37.32 2.35 6 -9 3 31.77 3.47 7 -9 3 68.93 4.49 7 -9 3 70.94 3.19 -7 -9 -3 73.07 4.52 8 -9 3 2.60 1.87 8 -9 3 5.32 1.24 -8 -9 -3 3.08 1.98 9 -9 3 2.98 1.99 9 -9 3 0.33 0.98 -9 -9 -3 2.42 2.02 10 -9 3 13.08 2.68 -10 -9 -3 12.13 2.72 -11 -9 -3 55.04 4.91 11 -9 3 57.45 4.98 -12 -9 -3 0.72 2.45 -12 -9 -3 2.56 2.87 12 -9 3 6.14 2.98 13 -9 3 6.50 3.01 -13 -9 -3 2.13 2.55 -13 -9 -3 -0.47 2.83 -14 -9 -3 0.14 2.83 -14 -9 -3 1.35 3.13 14 -9 3 12.73 3.63 -15 -9 -3 2.61 3.29 15 -9 3 15.47 4.39 -15 -9 -3 1.45 3.63 -15 -10 3 -3.46 3.08 15 -10 -3 9.37 3.61 -15 -10 3 1.46 3.80 14 -10 -3 38.10 5.79 -14 -10 3 39.85 6.16 -13 -10 3 -0.42 3.10 -13 -10 3 -1.66 2.02 13 -10 -3 -1.68 2.63 12 -10 -3 1.80 2.44 -12 -10 3 -0.46 1.61 -12 -10 3 2.56 2.66 11 -10 -3 3.92 2.29 -11 -10 3 4.34 1.41 11 -10 -3 6.44 1.44 -11 -10 3 2.23 2.47 -10 -10 3 82.59 3.60 10 -10 -3 78.03 3.71 -10 -10 3 79.52 5.66 10 -10 -3 84.22 5.29 -9 -10 3 6.13 1.19 9 -10 -3 4.25 2.00 -9 -10 3 5.70 2.45 9 -10 -3 9.84 1.54 -8 -10 3 12.77 2.62 8 -10 -3 12.64 1.77 8 -10 -3 10.63 2.11 -8 -10 3 12.17 1.43 -7 -10 3 10.78 2.46 -7 -10 3 14.27 1.63 7 -10 -3 10.07 2.06 7 -10 -3 11.44 1.95 6 -10 -3 151.02 6.22 -6 -10 3 149.66 6.89 6 -10 -3 155.07 6.18 -6 -10 3 159.46 5.30 -5 -10 3 1.66 1.64 -5 -10 3 1.35 0.82 5 -10 -3 0.77 1.23 5 -10 -3 1.02 1.44 -4 -10 3 63.57 4.03 -4 -10 3 62.38 2.76 4 -10 -3 62.44 3.75 4 -10 -3 60.88 3.43 3 -10 -3 6.34 1.38 -3 -10 3 7.12 1.17 -3 -10 3 4.29 1.66 3 -10 -3 7.40 1.78 -2 -10 3 143.65 5.34 2 -10 -3 149.93 5.42 -2 -10 3 144.78 6.27 2 -10 -3 153.64 6.21 1 -10 -3 -0.60 0.72 -1 -10 3 1.01 1.31 1 -10 -3 1.09 1.41 -1 -10 3 0.20 1.00 0 -10 3 83.71 3.80 0 -10 3 78.98 4.21 0 -10 -3 66.50 4.06 0 -10 -3 74.37 3.11 -1 -10 -3 0.66 0.70 -1 -10 -3 1.04 1.41 1 -10 3 2.23 1.37 1 -10 3 1.96 1.41 1 10 3 0.39 0.80 -2 -10 -3 70.92 4.12 2 -10 3 74.27 3.88 2 -10 3 73.68 4.04 -2 -10 -3 70.32 2.68 2 10 3 65.56 2.69 3 -10 3 -1.14 1.42 -3 -10 -3 0.53 0.42 3 -10 3 1.16 1.24 -3 -10 -3 0.38 1.50 3 10 3 0.83 0.57 -4 -10 -3 84.26 4.82 4 -10 3 92.30 4.22 4 -10 3 88.45 4.67 5 -10 3 0.71 1.17 -5 -10 -3 2.20 1.78 5 -10 3 -1.40 1.64 -6 -10 -3 46.41 3.96 6 -10 3 44.47 3.91 6 -10 3 44.14 2.77 7 -10 3 -0.31 1.06 7 -10 3 -1.31 1.78 -7 -10 -3 -0.82 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24.84 1.92 2 -6 -9 24.75 2.17 2 -6 -9 23.83 1.37 -2 6 9 23.95 1.57 1 -6 -9 264.26 8.76 -1 -6 9 255.11 8.60 1 -6 -9 263.44 7.89 -1 6 9 256.28 7.99 0 -6 9 76.59 3.45 0 -6 -9 77.66 3.69 0 -6 -9 71.33 2.52 0 6 9 75.62 2.64 -1 -6 -9 65.33 3.41 1 -6 9 58.59 3.14 1 6 9 58.66 2.09 1 6 9 58.59 2.09 2 -6 9 4.80 1.35 -2 -6 -9 5.83 1.59 3 -6 9 163.17 6.42 -3 -6 -9 169.49 6.48 4 -6 9 18.08 2.73 -4 -6 -9 19.33 2.78 5 -6 9 2.27 1.57 -5 -6 -9 4.39 1.80 -5 -6 -9 3.56 1.26 -6 -6 -9 9.56 1.64 6 -6 9 9.22 2.31 6 -6 9 10.66 1.27 -6 -6 -9 9.52 2.10 -6 6 -9 9.65 1.87 7 -6 9 127.84 6.18 -7 -6 -9 119.93 5.36 7 -6 9 125.99 4.13 -7 -6 -9 98.17 5.29 -7 6 -9 121.51 5.44 -8 -6 -9 1.18 1.52 -8 -6 -9 1.87 1.80 8 -6 9 2.54 2.17 -8 6 -9 -1.75 1.53 -9 -6 -9 1.61 1.52 9 -6 9 5.37 2.37 -9 -6 -9 4.70 2.00 -9 6 -9 2.58 1.84 10 -6 9 9.92 2.77 -10 -6 -9 10.25 2.46 -10 -6 -9 6.65 2.04 -10 6 -9 10.27 2.33 11 -6 9 60.84 5.26 -11 -6 -9 63.55 4.56 -11 -6 -9 54.77 4.75 -11 6 -9 59.71 4.88 11 6 9 49.97 2.73 -12 -6 -9 1.91 2.28 -12 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27 -0.35 0.00 3 0 27 -0.21 0.00 -13 1 27 0.32 0.00 -12 1 27 1.01 0.00 2 1 27 1.10 0.00 3 1 27 -0.01 0.00 -13 2 27 -0.35 0.00 -12 2 27 -0.83 0.00 1 2 27 0.13 0.00 2 2 27 0.53 0.00 3 2 27 -1.22 0.00 -13 3 27 0.07 0.00 -12 3 27 0.95 0.00 -11 3 27 0.16 0.00 1 3 27 -0.83 0.00 2 3 27 -0.41 0.00 3 3 27 0.80 0.00 -12 4 27 -1.47 0.00 -11 4 27 -0.79 0.00 0 4 27 0.60 0.00 1 4 27 0.81 0.00 2 4 27 0.52 0.00 -12 5 27 0.80 0.00 -11 5 27 -0.56 0.00 -10 5 27 1.71 0.00 -1 5 27 1.25 0.00 0 5 27 0.24 0.00 1 5 27 0.18 0.00 2 5 27 -1.67 0.00 -11 6 27 -2.03 0.00 -10 6 27 -1.96 0.00 -9 6 27 -0.49 0.00 -8 6 27 -0.70 0.00 -2 6 27 0.51 0.00 -1 6 27 -0.32 0.00 0 6 27 -1.30 0.00 1 6 27 0.52 0.00 -10 7 27 0.97 0.00 -9 7 27 0.74 0.00 -8 7 27 -0.71 0.00 -7 7 27 -0.33 0.00 -6 7 27 0.49 0.00 -5 7 27 2.22 0.00 -4 7 27 -0.82 0.00 -3 7 27 -1.64 0.00 -2 7 27 0.50 0.00 -1 7 27 1.57 0.00 0 7 27 0.05 0.00 -8 8 27 -0.18 0.00 -7 8 27 0.68 0.00 -6 8 27 0.11 0.00 -5 8 27 -0.96 0.00 -4 8 27 0.61 0.00 -3 8 27 0.20 0.00 -2 8 27 0.51 0.00 -12 0 28 0.47 0.00 -10 0 28 0.19 0.00 0 0 28 1.26 0.00 2 0 28 0.54 0.00 -12 1 28 -0.28 0.00 -11 1 28 0.38 0.00 -10 1 28 -1.05 0.00 0 1 28 0.49 0.00 1 1 28 0.49 0.00 2 1 28 0.13 0.00 -12 2 28 0.73 0.00 -11 2 28 0.71 0.00 -10 2 28 -0.16 0.00 -1 2 28 -0.38 0.00 0 2 28 0.11 0.00 1 2 28 -0.04 0.00 -12 3 28 -0.63 0.00 -11 3 28 0.46 0.00 -10 3 28 -2.45 0.00 -9 3 28 0.01 0.00 -1 3 28 -0.62 0.00 0 3 28 1.67 0.00 1 3 28 0.86 0.00 -11 4 28 -0.10 0.00 -10 4 28 0.40 0.00 -9 4 28 0.10 0.00 -8 4 28 -0.86 0.00 -3 4 28 0.71 0.00 -2 4 28 -0.06 0.00 -1 4 28 -0.11 0.00 0 4 28 -0.09 0.00 1 4 28 -0.39 0.00 -10 5 28 -1.53 0.00 -9 5 28 -0.73 0.00 -8 5 28 -0.83 0.00 -7 5 28 -2.53 0.00 -6 5 28 0.83 0.00 -5 5 28 -0.07 0.00 -4 5 28 0.58 0.00 -3 5 28 0.53 0.00 -2 5 28 0.24 0.00 -1 5 28 -0.77 0.00 0 5 28 0.35 0.00 -9 6 28 0.84 0.00 -8 6 28 -0.67 0.00 -7 6 28 0.24 0.00 -6 6 28 0.45 0.00 -5 6 28 1.47 0.00 -4 6 28 -1.14 0.00 -3 6 28 -1.30 0.00 -2 6 28 0.61 0.00 -1 6 28 0.32 0.00 -8 7 28 -0.48 0.00 -7 7 28 -0.46 0.00 -6 7 28 -0.50 0.00 -5 7 28 -0.28 0.00 -4 7 28 1.33 0.00 -3 7 28 0.14 0.00 -11 0 29 -0.02 0.00 -9 0 29 1.56 0.00 -7 0 29 -3.25 0.00 -5 0 29 1.06 0.00 -3 0 29 1.21 0.00 -1 0 29 -2.49 0.00 -11 1 29 0.53 0.00 -10 1 29 -0.24 0.00 -9 1 29 -0.13 0.00 -8 1 29 0.09 0.00 -7 1 29 0.16 0.00 -6 1 29 -1.57 0.00 -5 1 29 -0.75 0.00 -4 1 29 1.12 0.00 -3 1 29 0.42 0.00 -2 1 29 -0.38 0.00 -1 1 29 -0.30 0.00 0 1 29 0.75 0.00 -11 2 29 -0.02 0.00 -10 2 29 -1.76 0.00 -9 2 29 1.28 0.00 -8 2 29 -0.02 0.00 -7 2 29 -3.46 0.00 -6 2 29 1.17 0.00 -5 2 29 1.05 0.00 -4 2 29 0.24 0.00 -3 2 29 0.46 0.00 -2 2 29 -0.43 0.00 -1 2 29 -1.51 0.00 0 2 29 0.48 0.00 -10 3 29 -0.20 0.00 -9 3 29 -0.52 0.00 -8 3 29 -0.88 0.00 -7 3 29 0.12 0.00 -6 3 29 -0.12 0.00 -5 3 29 -0.82 0.00 -4 3 29 0.52 0.00 -3 3 29 0.90 0.00 -2 3 29 0.34 0.00 -1 3 29 -0.03 0.00 -10 4 29 -1.39 0.00 -9 4 29 -0.06 0.00 -8 4 29 0.15 0.00 -7 4 29 -2.27 0.00 -6 4 29 0.96 0.00 -5 4 29 0.38 0.00 -4 4 29 -0.14 0.00 -3 4 29 0.30 0.00 -2 4 29 -0.67 0.00 -1 4 29 -1.15 0.00 -9 5 29 -0.29 0.00 -8 5 29 -0.64 0.00 -7 5 29 0.08 0.00 -6 5 29 -0.18 0.00 -5 5 29 0.55 0.00 -4 5 29 -0.43 0.00 -3 5 29 0.29 0.00 -2 5 29 0.72 0.00 -6 6 29 0.00 0.00 -5 6 29 0.27 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 110917) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.008 0.000 0.000 390 68 ' ' 2 0.369 0.077 0.238 14 2 ' ' 3 0.135 0.500 0.500 390 68 ' ' 4 0.869 0.423 0.738 14 2 ' ' 5 0.131 0.577 0.262 14 2 ' ' 6 0.631 0.923 0.762 14 2 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 1 0 2.041 -1 0 1 1.466 1 0 1 1.940 0 1 1 1.693 2 1 1 3.607 0 0 2 1.819 0 2 3 3.952 -2 0 4 3.913 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 1 in P2(1)/n CELL 14.6519 14.2649 23.4999 90.00 107.71 90.00 SPGR P21/n # Solvent Accessible Volume = 836 # Electrons Found in S.A.V. = 142 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.793 0.995 0.077 ! 2.46 eA-3 C102 0.901 0.549 0.436 ! 2.13 eA-3 Q103 0.411 0.423 0.246 ! 1.93 eA-3 C104 0.533 0.501 0.484 ! 1.63 eA-3 C105 0.711 0.027 0.128 ! 1.60 eA-3 Q106 0.643 0.935 0.107 ! 1.59 eA-3 Q107 0.437 0.418 0.189 ! 1.59 eA-3 Q108 0.860 0.030 0.729 ! 1.54 eA-3 C109 0.623 0.505 0.445 ! 1.49 eA-3 Q110 0.345 0.418 0.169 ! 1.38 eA-3 Q111 0.811 0.078 0.701 ! 1.31 eA-3 C112 0.752 0.031 0.094 ! 1.11 eA-3 C113 0.188 0.296 0.508 ! 1.08 eA-3 C114 0.294 0.459 0.500 ! 1.07 eA-3 Q115 0.417 0.468 0.204 ! 1.02 eA-3 Q116 0.630 0.918 0.353 ! 1.01 eA-3 Q117 0.621 0.873 0.801 ! 1.01 eA-3 Q118 0.027 0.832 0.480 ! 1.00 eA-3 C119 0.831 0.541 0.420 ! 0.99 eA-3 Q120 0.351 0.379 0.210 ! 0.96 eA-3 C121 0.624 0.483 0.483 ! 0.92 eA-3 C122 0.689 0.108 0.025 ! 0.92 eA-3 Q123 0.021 0.545 0.779 ! 0.91 eA-3 C124 0.720 0.530 0.377 ! 0.91 eA-3 C125 0.771 0.092-0.002 ! 0.90 eA-3 C126 0.354 0.457 0.528 ! 0.89 eA-3 C127 0.692 0.094 0.987 ! 0.88 eA-3 Q128 0.777 0.426 0.203 ! 0.88 eA-3 Q129 0.847 0.204 0.443 ! 0.84 eA-3 C130 0.323 0.467 0.544 ! 0.83 eA-3 Q131 0.904 0.126 0.685 ! 0.83 eA-3 C132 0.631 0.107 0.991 ! 0.77 eA-3 C133 0.609 0.532 0.391 ! 0.73 eA-3 Q134 0.921 0.279 0.443 ! 0.72 eA-3 C135 0.124 0.502 0.528 ! 0.71 eA-3 C136 0.526 0.550 0.453 ! 0.70 eA-3 Q137 0.522 0.847 0.546 ! 0.69 eA-3 Q138 0.820 0.126 0.452 ! 0.66 eA-3 C139 0.594 0.050 0.007 ! 0.66 eA-3 Q140 0.417 0.379 0.008 ! 0.65 eA-3 Q141 0.839 0.952 0.972 ! 0.65 eA-3 Q142 0.015 0.301 0.446 ! 0.65 eA-3 Q143 0.731 0.231 0.011 ! 0.65 eA-3 Q144 0.036 0.702-0.004 ! 0.64 eA-3 C145 0.220 0.404 0.567 ! 0.64 eA-3 Q146 0.937 0.360 0.634 ! 0.63 eA-3 Q147 0.482 0.315 0.957 ! 0.63 eA-3 C148 0.870 0.942 0.057 ! 0.63 eA-3 Q149 0.281 0.906 0.086 ! 0.63 eA-3 C150 0.906 0.950 0.070 ! 0.63 eA-3 C151 0.297 0.872 0.896 ! 0.63 eA-3 Q152 0.456 0.500 0.431 ! 0.62 eA-3 Q153 0.492 0.428 0.464 ! 0.61 eA-3 Q154 0.886 0.033 0.914 ! 0.61 eA-3 Q155 0.009 0.065 0.945 ! 0.61 eA-3 C156 0.668 0.043 0.008 ! 0.61 eA-3 C157 0.250 0.437 0.540 ! 0.61 eA-3 Q158 1.002 0.638 0.828 ! 0.61 eA-3 Q159 0.419 0.891 0.554 ! 0.60 eA-3 C160 0.938 0.528 0.513 ! 0.60 eA-3 Q161 0.486 0.438 0.418 ! 0.60 eA-3 Q162 0.315 0.044 0.673 ! 0.60 eA-3 Q163 0.035 0.514 0.261 ! 0.60 eA-3 Q164 0.932 0.653 0.540 ! 0.57 eA-3 Q165 0.118 0.346 0.297 ! 0.57 eA-3 Q166 0.077 0.468 0.830 ! 0.57 eA-3 Q167 0.019 0.922 0.988 ! 0.56 eA-3 C168 0.217 0.345 0.553 ! 0.56 eA-3 Q169 0.905 0.063 0.969 ! 0.56 eA-3 Q170 0.461 0.204 0.754 ! 0.56 eA-3 Q171 0.738 0.540 0.641 ! 0.55 eA-3 Q172 0.109 0.580 0.741 ! 0.55 eA-3 Q173 0.540 0.580 0.098 ! 0.55 eA-3 Q174 0.030 0.616 0.804 ! 0.55 eA-3 Q175 0.021 0.731 0.073 ! 0.55 eA-3 Q176 0.919 0.358 0.157 ! 0.54 eA-3 Q177 0.309 0.858 0.147 ! 0.54 eA-3 Q178 0.593 0.939 0.769 ! 0.54 eA-3 Q179 0.315 0.481 0.259 ! 0.54 eA-3 C180 0.987 0.533 0.495 ! 0.53 eA-3 C181 0.216 0.347 0.494 ! 0.53 eA-3 Q182 0.379 0.860 0.057 ! 0.53 eA-3 C183 0.898 0.997 0.956 ! 0.53 eA-3 Q184 0.072 0.625 0.258 ! 0.52 eA-3 Q185 0.334 0.541 0.928 ! 0.52 eA-3 Q186 0.316 0.483 0.451 ! 0.52 eA-3 Q187 0.667 0.623 0.843 ! 0.52 eA-3 Q188 0.783 0.353 0.179 ! 0.52 eA-3 C189 0.879 0.600 0.360 ! 0.52 eA-3 Q190 0.979 0.670 0.003 ! 0.52 eA-3 C191 0.842 0.522 0.354 ! 0.52 eA-3 Q192 0.936 0.018 0.945 ! 0.51 eA-3 C193 0.012 0.502 0.586 ! 0.51 eA-3 Q194 0.124 0.092 0.132 ! 0.51 eA-3 Q195 0.343 0.299 0.209 ! 0.51 eA-3 Q196 0.252 0.593 0.312 ! 0.51 eA-3 Q197 0.648 0.938 0.743 ! 0.51 eA-3 C198 0.819 0.657 0.430 ! 0.51 eA-3 ) ; _shelx_fab_checksum 70161 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.38238(2) 0.42593(2) 0.20245(2) 0.03408(9) Uani 1 1 d . . . . . N1 N 0.3157(3) 0.3838(3) 0.26285(18) 0.0408(10) Uani 1 1 d . . . . . N2 N 0.4956(3) 0.3411(3) 0.2446(2) 0.0414(10) Uani 1 1 d . . . . . N3 N 0.2707(3) 0.5029(3) 0.15334(18) 0.0417(10) Uani 1 1 d . . . . . N4 N 0.4429(3) 0.4911(3) 0.14673(18) 0.0353(9) Uani 1 1 d . . . . . B1 B 0.5801(10) 0.9569(8) 0.3119(6) 0.098(3) Uani 1 1 d . U . . . H1 H 0.533848 1.015876 0.315540 0.117 Uiso 1 1 calc R U . A 1 B2 B 0.5689(8) 0.9217(6) 0.2361(6) 0.079(3) Uani 1 1 d D . . . . H2 H 0.538362 0.964536 0.195901 0.095 Uiso 1 1 calc R U . B 2 B3 B 0.5509(5) 0.8024(5) 0.2362(4) 0.0557(18) Uani 1 1 d D . . . . H3 H 0.505531 0.768224 0.195487 0.067 Uiso 1 1 calc R U . C 2 B4 B 0.6490(7) 0.7500(8) 0.2819(5) 0.086(3) Uani 1 1 d . . . . . H4 H 0.674047 0.681019 0.271967 0.104 Uiso 1 1 calc R U . . . B5 B 0.6525(8) 0.7789(8) 0.3542(5) 0.090(3) Uani 1 1 d D . . . . H5 H 0.676198 0.730898 0.392479 0.108 Uiso 1 1 calc R U . D 1 B6 B 0.6805(10) 0.8986(8) 0.3619(6) 0.109(4) Uani 1 1 d D . . . . H6 H 0.724339 0.928053 0.404767 0.131 Uiso 1 1 calc R U . E 1 B7 B 0.6813(10) 0.9398(7) 0.2905(5) 0.099(4) Uani 1 1 d . . . . . H7 H 0.725979 0.999874 0.286362 0.119 Uiso 1 1 calc R U . . . B8 B 0.6627(6) 0.8427(7) 0.2413(4) 0.070(2) Uani 1 1 d D . . . . H8 H 0.694710 0.836865 0.204745 0.084 Uiso 1 1 calc R U . . . B9 B 0.7323(7) 0.8304(7) 0.3182(4) 0.083(3) Uani 1 1 d D . . . . H9 H 0.809965 0.817325 0.332410 0.100 Uiso 1 1 calc R U . . . H1B H 0.494(3) 0.8737(11) 0.249(4) 0.100 Uiso 0.639(11) 1 d D U P F 1 H1B' H 0.605(6) 0.851(2) 0.375(5) 0.100 Uiso 0.361(11) 1 d D U P F 2 C1 C 0.5488(4) 0.7691(4) 0.3014(3) 0.0497(14) Uani 1 1 d . . . . . C2 C 0.5566(8) 0.8576(7) 0.3437(5) 0.060(2) Uani 0.639(11) 1 d . U P F 1 H2A H 0.492458 0.867012 0.358121 0.072 Uiso 0.639(11) 1 calc R U P F 1 C2' C 0.5066(14) 0.8762(12) 0.2855(9) 0.060(2) Uani 0.361(11) 1 d . . P F 2 H2' H 0.442387 0.890322 0.299070 0.072 Uiso 0.361(11) 1 calc R U P F 2 C3 C 0.2714(4) 0.3011(4) 0.2614(2) 0.0473(14) Uani 1 1 d . . . . . H3A H 0.274284 0.257366 0.232680 0.057 Uiso 1 1 calc R U . . . C4 C 0.2219(5) 0.2784(5) 0.3007(3) 0.0663(19) Uani 1 1 d . . . . . H4A H 0.192133 0.220358 0.298599 0.080 Uiso 1 1 calc R U . . . C5 C 0.2171(5) 0.3434(5) 0.3432(3) 0.068(2) Uani 1 1 d . . . . . H5A H 0.182198 0.330562 0.369409 0.082 Uiso 1 1 calc R U . . . C6 C 0.2641(5) 0.4266(5) 0.3462(3) 0.0580(17) Uani 1 1 d . . . . . H6A H 0.262837 0.469976 0.375504 0.070 Uiso 1 1 calc R U . . . C7 C 0.3135(4) 0.4470(4) 0.3065(2) 0.0454(14) Uani 1 1 d . . . . . C8 C 0.3688(4) 0.5333(4) 0.3058(2) 0.0405(12) Uani 1 1 d . . . . . C9 C 0.4175(3) 0.5363(4) 0.2626(2) 0.0339(11) Uani 1 1 d . . . . . C10 C 0.4755(3) 0.6134(4) 0.2634(2) 0.0353(11) Uani 1 1 d . . . . . H10 H 0.509150 0.615899 0.235699 0.042 Uiso 1 1 calc R U . . . C11 C 0.4859(4) 0.6871(4) 0.3035(2) 0.0407(12) Uani 1 1 d . . . . . C12 C 0.4336(4) 0.6831(4) 0.3444(3) 0.0483(13) Uani 1 1 d . . . . . H12 H 0.437283 0.732816 0.370617 0.058 Uiso 1 1 calc R U . . . C13 C 0.3769(4) 0.6074(5) 0.3465(3) 0.0505(14) Uani 1 1 d . . . . . H13 H 0.344066 0.605037 0.374661 0.061 Uiso 1 1 calc R U . . . C14 C 0.5644(4) 0.3651(4) 0.2950(3) 0.0502(14) Uani 1 1 d . . . . . H14 H 0.562341 0.423888 0.311646 0.060 Uiso 1 1 calc R U . . . C15 C 0.6374(4) 0.3050(5) 0.3224(3) 0.0624(18) Uani 1 1 d . . . . . H15 H 0.684164 0.322623 0.357397 0.075 Uiso 1 1 calc R U . . . C16 C 0.6407(5) 0.2177(6) 0.2973(4) 0.077(2) Uani 1 1 d . . . . . H16 H 0.689860 0.176076 0.315283 0.092 Uiso 1 1 calc R U . . . C17 C 0.5715(5) 0.1932(4) 0.2461(3) 0.0640(18) Uani 1 1 d . . . . . H17 H 0.573789 0.134866 0.228960 0.077 Uiso 1 1 calc R U . . . C18 C 0.4978(4) 0.2549(4) 0.2196(3) 0.0484(14) Uani 1 1 d . . . . . C19 C 0.4181(4) 0.2361(4) 0.1659(3) 0.0486(14) Uani 1 1 d . . . . . C20 C 0.3498(4) 0.3079(4) 0.1485(2) 0.0410(12) Uani 1 1 d . . . . . C21 C 0.2728(4) 0.2908(5) 0.0970(3) 0.0534(15) Uani 1 1 d . . . . . H21 H 0.225878 0.336589 0.083923 0.064 Uiso 1 1 calc R U . . . C22 C 0.2639(5) 0.2075(5) 0.0646(3) 0.0604(17) Uani 1 1 d . . . . . H22 H 0.211620 0.198223 0.030789 0.072 Uiso 1 1 calc R U . . . C23 C 0.3329(5) 0.1392(5) 0.0828(3) 0.0644(18) Uani 1 1 d . . . . . H23 H 0.328225 0.084159 0.060934 0.077 Uiso 1 1 calc R U . . . C24 C 0.4083(5) 0.1526(5) 0.1334(3) 0.0623(17) Uani 1 1 d . . . . . H24 H 0.453708 0.105425 0.146334 0.075 Uiso 1 1 calc R U . . . C25 C 0.5352(4) 0.4853(4) 0.1481(2) 0.0432(12) Uani 1 1 d . . . . . H25 H 0.573772 0.440671 0.172984 0.052 Uiso 1 1 calc R U . . . C26 C 0.5753(5) 0.5411(5) 0.1151(3) 0.0543(15) Uani 1 1 d . . . . . H26 H 0.640027 0.534807 0.118705 0.065 Uiso 1 1 calc R U . . . C27 C 0.5205(5) 0.6074(5) 0.0760(3) 0.0601(17) Uani 1 1 d . . . . . C28 C 0.4251(5) 0.6132(4) 0.0739(3) 0.0564(16) Uani 1 1 d . . . . . H28 H 0.385416 0.656245 0.048221 0.068 Uiso 1 1 calc R U . . . C29 C 0.3874(4) 0.5561(4) 0.1092(2) 0.0419(13) Uani 1 1 d . . . . . C30 C 0.2878(4) 0.5600(4) 0.1115(2) 0.0446(13) Uani 1 1 d . . . . . C31 C 0.2171(5) 0.6176(5) 0.0760(2) 0.0592(17) Uani 1 1 d . . . . . H31 H 0.230413 0.654917 0.047006 0.071 Uiso 1 1 calc R U . . . C32 C 0.1270(5) 0.6200(6) 0.0831(3) 0.071(2) Uani 1 1 d . . . . . C33 C 0.1106(5) 0.5594(6) 0.1254(3) 0.071(2) Uani 1 1 d . . . . . H33 H 0.050344 0.557126 0.130778 0.085 Uiso 1 1 calc R U . . . C34 C 0.1827(4) 0.5029(5) 0.1592(3) 0.0575(16) Uani 1 1 d . . . . . H34 H 0.169926 0.463241 0.187281 0.069 Uiso 1 1 calc R U . . . C35 C 0.5641(6) 0.6695(5) 0.0390(3) 0.083(2) Uani 1 1 d D U . . . C36 C 0.4951(10) 0.6830(11) -0.0230(4) 0.096(5) Uani 0.670(13) 1 d D U P G 1 H36A H 0.446058 0.726572 -0.021392 0.144 Uiso 0.670(13) 1 calc R U P G 1 H36B H 0.466399 0.623920 -0.038065 0.144 Uiso 0.670(13) 1 calc R U P G 1 H36C H 0.529134 0.707005 -0.048933 0.144 Uiso 0.670(13) 1 calc R U P G 1 C37 C 0.6544(11) 0.6174(12) 0.0313(8) 0.140(6) Uani 0.670(13) 1 d D U P G 1 H37A H 0.687005 0.657901 0.011223 0.210 Uiso 0.670(13) 1 calc R U P G 1 H37B H 0.634223 0.561550 0.008040 0.210 Uiso 0.670(13) 1 calc R U P G 1 H37C H 0.696963 0.600913 0.069843 0.210 Uiso 0.670(13) 1 calc R U P G 1 C38 C 0.5964(12) 0.7604(7) 0.0704(5) 0.096(4) Uani 0.670(13) 1 d D U P G 1 H38A H 0.541680 0.794646 0.073489 0.145 Uiso 0.670(13) 1 calc R U P G 1 H38B H 0.629062 0.796572 0.048165 0.145 Uiso 0.670(13) 1 calc R U P G 1 H38C H 0.639019 0.748244 0.109674 0.145 Uiso 0.670(13) 1 calc R U P G 1 C39 C 0.0483(5) 0.6882(6) 0.0474(3) 0.092(3) Uani 1 1 d D U . . . C40 C 0.0093(11) 0.7403(11) 0.0917(6) 0.086(4) Uani 0.74(2) 1 d D U P H 1 H40A H -0.010388 0.695879 0.116372 0.129 Uiso 0.74(2) 1 calc R U P H 1 H40B H -0.044641 0.777780 0.070321 0.129 Uiso 0.74(2) 1 calc R U P H 1 H40C H 0.058374 0.780086 0.116397 0.129 Uiso 0.74(2) 1 calc R U P H 1 C41 C 0.0892(9) 0.7609(10) 0.0113(6) 0.095(4) Uani 0.74(2) 1 d D U P H 1 H41A H 0.037539 0.797378 -0.013898 0.143 Uiso 0.74(2) 1 calc R U P H 1 H41B H 0.121063 0.728087 -0.012891 0.143 Uiso 0.74(2) 1 calc R U P H 1 H41C H 0.133875 0.801540 0.038572 0.143 Uiso 0.74(2) 1 calc R U P H 1 C42 C -0.0270(10) 0.6326(10) 0.0019(8) 0.118(5) Uani 0.74(2) 1 d D U P H 1 H42A H -0.060120 0.592696 0.022028 0.177 Uiso 0.74(2) 1 calc R U P H 1 H42B H 0.002967 0.594993 -0.021183 0.177 Uiso 0.74(2) 1 calc R U P H 1 H42C H -0.071870 0.674772 -0.024009 0.177 Uiso 0.74(2) 1 calc R U P H 1 C36' C 0.526(2) 0.643(2) -0.0264(6) 0.096(5) Uani 0.330(13) 1 d D . P G 2 H36D H 0.458055 0.633072 -0.036932 0.144 Uiso 0.330(13) 1 calc R U P G 2 H36E H 0.556743 0.586974 -0.033429 0.144 Uiso 0.330(13) 1 calc R U P G 2 H36F H 0.538757 0.693162 -0.050302 0.144 Uiso 0.330(13) 1 calc R U P G 2 C37' C 0.523(2) 0.7656(13) 0.0495(15) 0.140(6) Uani 0.330(13) 1 d D . P G 2 H37D H 0.517153 0.767501 0.089044 0.210 Uiso 0.330(13) 1 calc R U P G 2 H37E H 0.461283 0.774393 0.020731 0.210 Uiso 0.330(13) 1 calc R U P G 2 H37F H 0.565530 0.814548 0.045218 0.210 Uiso 0.330(13) 1 calc R U P G 2 C38' C 0.6737(8) 0.6735(19) 0.0605(11) 0.096(4) Uani 0.330(13) 1 d D . P G 2 H38D H 0.695314 0.721414 0.038984 0.145 Uiso 0.330(13) 1 calc R U P G 2 H38E H 0.699123 0.613990 0.053595 0.145 Uiso 0.330(13) 1 calc R U P G 2 H38F H 0.695452 0.687467 0.102457 0.145 Uiso 0.330(13) 1 calc R U P G 2 C40' C 0.036(3) 0.769(2) 0.0880(17) 0.086(4) Uani 0.26(2) 1 d D . P H 2 H40D H -0.021506 0.803080 0.068331 0.129 Uiso 0.26(2) 1 calc R U P H 2 H40E H 0.090017 0.809933 0.096206 0.129 Uiso 0.26(2) 1 calc R U P H 2 H40F H 0.030911 0.743452 0.124863 0.129 Uiso 0.26(2) 1 calc R U P H 2 C41' C 0.065(3) 0.725(3) -0.0092(12) 0.095(4) Uani 0.26(2) 1 d D . P H 2 H41D H 0.010414 0.760436 -0.031679 0.143 Uiso 0.26(2) 1 calc R U P H 2 H41E H 0.074835 0.673139 -0.032809 0.143 Uiso 0.26(2) 1 calc R U P H 2 H41F H 0.120859 0.764363 0.001149 0.143 Uiso 0.26(2) 1 calc R U P H 2 C42' C -0.044(2) 0.627(2) 0.032(2) 0.118(5) Uani 0.26(2) 1 d D . P H 2 H42D H -0.050158 0.599829 0.068081 0.177 Uiso 0.26(2) 1 calc R U P H 2 H42E H -0.038777 0.577577 0.005262 0.177 Uiso 0.26(2) 1 calc R U P H 2 H42F H -0.098516 0.664899 0.013468 0.177 Uiso 0.26(2) 1 calc R U P H 2 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 0.03257(12) 0.03842(13) 0.03296(12) 0.00707(8) 0.01251(8) -0.00100(8) N1 0.038(2) 0.052(3) 0.034(2) 0.005(2) 0.0132(18) -0.015(2) N2 0.038(2) 0.039(3) 0.047(3) 0.013(2) 0.012(2) -0.0019(19) N3 0.036(2) 0.055(3) 0.032(2) 0.002(2) 0.0064(18) 0.006(2) N4 0.047(2) 0.029(2) 0.038(2) 0.0037(18) 0.0253(19) 0.0030(19) B1 0.127(7) 0.067(5) 0.120(7) -0.006(5) 0.070(6) 0.002(5) B2 0.077(6) 0.060(5) 0.114(8) 0.033(5) 0.049(6) 0.009(4) B3 0.047(4) 0.048(4) 0.077(5) 0.009(4) 0.027(4) -0.003(3) B4 0.072(6) 0.078(7) 0.116(8) -0.006(6) 0.039(6) 0.003(5) B5 0.107(8) 0.085(7) 0.073(6) 0.001(5) 0.021(5) -0.035(6) B6 0.154(12) 0.088(7) 0.104(8) -0.030(7) 0.067(8) -0.069(8) B7 0.136(10) 0.067(6) 0.100(8) 0.004(6) 0.043(7) -0.050(6) B8 0.053(4) 0.087(6) 0.079(5) 0.015(5) 0.035(4) -0.001(4) B9 0.064(5) 0.094(7) 0.084(6) 0.012(5) 0.013(5) -0.034(5) C1 0.050(3) 0.039(3) 0.067(4) 0.003(3) 0.030(3) -0.004(3) C2 0.079(5) 0.037(4) 0.083(5) -0.004(4) 0.052(5) -0.013(4) C2' 0.079(5) 0.037(4) 0.083(5) -0.004(4) 0.052(5) -0.013(4) C3 0.043(3) 0.057(4) 0.039(3) 0.002(3) 0.008(2) -0.017(3) C4 0.061(4) 0.083(5) 0.055(4) 0.004(4) 0.018(3) -0.042(4) C5 0.069(4) 0.092(5) 0.055(4) 0.000(4) 0.037(3) -0.036(4) C6 0.063(4) 0.074(5) 0.044(3) -0.006(3) 0.028(3) -0.023(3) C7 0.035(3) 0.071(4) 0.030(3) 0.007(3) 0.011(2) -0.010(3) C8 0.038(3) 0.047(3) 0.038(3) 0.004(2) 0.014(2) -0.001(2) C9 0.031(2) 0.041(3) 0.032(2) 0.007(2) 0.012(2) 0.001(2) C10 0.035(3) 0.036(3) 0.040(3) 0.009(2) 0.019(2) 0.006(2) C11 0.042(3) 0.037(3) 0.047(3) 0.009(2) 0.019(2) 0.008(2) C12 0.055(3) 0.049(3) 0.047(3) -0.005(3) 0.025(3) -0.004(3) C13 0.051(3) 0.064(4) 0.045(3) -0.004(3) 0.028(3) -0.011(3) C14 0.046(3) 0.050(4) 0.054(3) 0.012(3) 0.013(3) 0.004(3) C15 0.049(3) 0.060(4) 0.067(4) 0.019(3) 0.001(3) 0.002(3) C16 0.067(4) 0.054(4) 0.097(6) 0.028(4) 0.007(4) 0.015(4) C17 0.063(4) 0.039(3) 0.083(5) 0.011(3) 0.012(4) 0.009(3) C18 0.055(3) 0.038(3) 0.055(3) 0.011(3) 0.021(3) -0.001(3) C19 0.062(4) 0.036(3) 0.052(3) 0.013(3) 0.023(3) -0.004(3) C20 0.049(3) 0.043(3) 0.035(3) 0.004(2) 0.021(2) -0.013(3) C21 0.058(4) 0.061(4) 0.043(3) 0.002(3) 0.019(3) -0.009(3) C22 0.074(4) 0.062(4) 0.049(3) -0.009(3) 0.023(3) -0.022(4) C23 0.085(5) 0.060(4) 0.057(4) -0.009(3) 0.034(4) -0.018(4) C24 0.080(5) 0.045(4) 0.070(4) 0.007(3) 0.036(4) 0.001(3) C25 0.046(3) 0.045(3) 0.045(3) 0.003(2) 0.024(2) 0.005(2) C26 0.066(4) 0.059(4) 0.050(3) -0.004(3) 0.035(3) -0.013(3) C27 0.092(5) 0.057(4) 0.045(3) -0.005(3) 0.041(3) -0.023(4) C28 0.099(5) 0.037(3) 0.044(3) 0.009(3) 0.036(3) 0.000(3) C29 0.063(4) 0.033(3) 0.035(3) 0.000(2) 0.022(3) 0.004(2) C30 0.055(3) 0.046(3) 0.032(3) -0.003(2) 0.012(2) 0.010(3) C31 0.082(5) 0.061(4) 0.030(3) 0.003(3) 0.009(3) 0.030(4) C32 0.073(5) 0.088(5) 0.038(3) -0.011(4) -0.003(3) 0.036(4) C33 0.045(4) 0.107(6) 0.054(4) -0.012(4) 0.005(3) 0.021(4) C34 0.037(3) 0.082(5) 0.053(3) 0.000(3) 0.013(3) 0.007(3) C35 0.126(7) 0.083(5) 0.056(4) 0.007(4) 0.055(4) -0.030(5) C36 0.142(10) 0.107(12) 0.045(4) 0.000(6) 0.038(6) -0.057(8) C37 0.173(11) 0.153(11) 0.130(10) 0.029(9) 0.101(9) -0.039(10) C38 0.126(9) 0.100(8) 0.065(6) 0.003(6) 0.033(6) -0.081(7) C39 0.084(5) 0.104(5) 0.066(4) -0.013(4) -0.009(4) 0.047(4) C40 0.064(8) 0.084(8) 0.099(6) -0.009(6) 0.009(5) 0.034(6) C41 0.115(7) 0.093(7) 0.057(6) -0.002(5) -0.003(5) 0.043(6) C42 0.108(6) 0.109(7) 0.093(8) -0.009(7) -0.033(6) 0.034(6) C36' 0.142(10) 0.107(12) 0.045(4) 0.000(6) 0.038(6) -0.057(8) C37' 0.173(11) 0.153(11) 0.130(10) 0.029(9) 0.101(9) -0.039(10) C38' 0.126(9) 0.100(8) 0.065(6) 0.003(6) 0.033(6) -0.081(7) C40' 0.064(8) 0.084(8) 0.099(6) -0.009(6) 0.009(5) 0.034(6) C41' 0.115(7) 0.093(7) 0.057(6) -0.002(5) -0.003(5) 0.043(6) C42' 0.108(6) 0.109(7) 0.093(8) -0.009(7) -0.033(6) 0.034(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ir1 N4 79.49(17) . . ? N3 Ir1 N1 94.70(18) . . ? N4 Ir1 N1 169.67(18) . . ? N3 Ir1 N2 174.30(18) . . ? N4 Ir1 N2 97.80(16) . . ? N1 Ir1 N2 88.71(18) . . ? N3 Ir1 C9 88.10(18) . . ? N4 Ir1 C9 91.47(17) . . ? N1 Ir1 C9 79.73(18) . . ? N2 Ir1 C9 97.02(19) . . ? N3 Ir1 C20 95.5(2) . . ? N4 Ir1 C20 92.43(18) . . ? N1 Ir1 C20 96.65(18) . . ? N2 Ir1 C20 79.5(2) . . ? C9 Ir1 C20 175.10(19) . . ? C3 N1 C7 118.3(4) . . ? C3 N1 Ir1 124.9(4) . . ? C7 N1 Ir1 116.8(3) . . ? C14 N2 C18 119.8(5) . . ? C14 N2 Ir1 123.7(4) . . ? C18 N2 Ir1 116.4(4) . . ? C34 N3 C30 118.1(5) . . ? C34 N3 Ir1 125.5(4) . . ? C30 N3 Ir1 116.4(4) . . ? C25 N4 C29 117.1(4) . . ? C25 N4 Ir1 126.3(4) . . ? C29 N4 Ir1 116.1(3) . . ? C2' B1 B7 109.2(10) . . ? C2 B1 B7 108.7(8) . . ? C2' B1 B6 104.4(11) . . ? C2 B1 B6 63.6(7) . . ? B7 B1 B6 61.0(7) . . ? C2' B1 B2 63.9(8) . . ? C2 B1 B2 103.5(8) . . ? B7 B1 B2 60.1(7) . . ? B6 B1 B2 109.2(8) . . ? C2 B1 H1 113.2 . . ? B7 B1 H1 137.4 . . ? B6 B1 H1 135.2 . . ? B2 B1 H1 114.5 . . ? B3 B2 B8 58.8(5) . . ? B3 B2 B7 104.6(7) . . ? B8 B2 B7 60.4(6) . . ? B3 B2 C2' 62.3(7) . . ? B8 B2 C2' 105.3(8) . . ? B7 B2 C2' 97.5(10) . . ? B3 B2 B1 103.9(7) . . ? B8 B2 B1 106.0(8) . . ? B7 B2 B1 57.5(7) . . ? C2' B2 B1 51.5(8) . . ? B3 B2 H2 121.9 . . ? B8 B2 H2 121.5 . . ? B7 B2 H2 125.8 . . ? C2' B2 H2 126.9 . . ? B1 B2 H2 125.7 . . ? B3 B2 H1B 52.5(5) . . ? B8 B2 H1B 108.8(12) . . ? B7 B2 H1B 122(4) . . ? B1 B2 H1B 76(3) . . ? C1 B3 B4 61.6(5) . . ? C1 B3 B8 109.2(6) . . ? B4 B3 B8 59.3(5) . . ? C1 B3 B2 109.8(7) . . ? B4 B3 B2 109.8(7) . . ? B8 B3 B2 61.5(5) . . ? C1 B3 C2' 56.9(7) . . ? B4 B3 C2' 104.6(9) . . ? B8 B3 C2' 106.3(8) . . ? B2 B3 C2' 61.0(7) . . ? C1 B3 H3 121.0 . . ? B4 B3 H3 122.1 . . ? B8 B3 H3 121.6 . . ? B2 B3 H3 119.3 . . ? C2' B3 H3 124.8 . . ? C1 B3 H1B 80(3) . . ? B4 B3 H1B 129(4) . . ? B8 B3 H1B 111.4(12) . . ? B2 B3 H1B 52.4(5) . . ? B8 B4 B3 60.9(5) . . ? B8 B4 C1 106.9(7) . . ? B3 B4 C1 57.1(5) . . ? B8 B4 B9 64.1(6) . . ? B3 B4 B9 111.3(8) . . ? C1 B4 B9 107.8(7) . . ? B8 B4 B5 113.4(8) . . ? B3 B4 B5 106.5(7) . . ? C1 B4 B5 57.6(6) . . ? B9 B4 B5 63.0(6) . . ? B8 B4 H4 118.6 . . ? B3 B4 H4 122.4 . . ? C1 B4 H4 125.1 . . ? B9 B4 H4 118.3 . . ? B5 B4 H4 120.5 . . ? C1 B5 B4 59.8(5) . . ? C1 B5 B6 107.1(9) . . ? B4 B5 B6 105.6(8) . . ? C1 B5 C2 55.5(5) . . ? B4 B5 C2 103.4(7) . . ? B6 B5 C2 62.9(7) . . ? C1 B5 B9 105.3(7) . . ? B4 B5 B9 57.7(6) . . ? B6 B5 B9 59.0(6) . . ? C2 B5 B9 106.3(7) . . ? C1 B5 H5 123.6 . . ? B4 B5 H5 124.2 . . ? B6 B5 H5 121.0 . . ? C2 B5 H5 123.5 . . ? B9 B5 H5 123.4 . . ? C1 B5 H1B' 83(5) . . ? B4 B5 H1B' 130(5) . . ? B6 B5 H1B' 51.4(6) . . ? B9 B5 H1B' 108.9(13) . . ? B9 B6 B5 61.7(6) . . ? B9 B6 B7 60.1(6) . . ? B5 B6 B7 107.0(8) . . ? B9 B6 B1 106.9(8) . . ? B5 B6 B1 105.4(9) . . ? B7 B6 B1 57.7(8) . . ? B9 B6 C2 105.2(7) . . ? B5 B6 C2 58.7(6) . . ? B7 B6 C2 100.1(9) . . ? B1 B6 C2 55.5(7) . . ? B9 B6 H6 121.0 . . ? B5 B6 H6 121.4 . . ? B7 B6 H6 124.5 . . ? B1 B6 H6 124.0 . . ? C2 B6 H6 126.7 . . ? B9 B6 H1B' 111.6(15) . . ? B5 B6 H1B' 51.5(6) . . ? B7 B6 H1B' 126(5) . . ? B1 B6 H1B' 80(5) . . ? B1 B7 B9 108.8(7) . . ? B1 B7 B2 62.4(7) . . ? B9 B7 B2 109.4(6) . . ? B1 B7 B8 109.0(8) . . ? B9 B7 B8 60.9(6) . . ? B2 B7 B8 59.3(5) . . ? B1 B7 B6 61.2(8) . . ? B9 B7 B6 59.0(6) . . ? B2 B7 B6 111.1(8) . . ? B8 B7 B6 108.2(7) . . ? B1 B7 H7 120.3 . . ? B9 B7 H7 121.6 . . ? B2 B7 H7 119.9 . . ? B8 B7 H7 121.9 . . ? B6 B7 H7 121.0 . . ? B4 B8 B3 59.7(5) . . ? B4 B8 B2 108.6(6) . . ? B3 B8 B2 59.7(4) . . ? B4 B8 B7 105.4(7) . . ? B3 B8 B7 105.3(7) . . ? B2 B8 B7 60.3(7) . . ? B4 B8 B9 58.6(5) . . ? B3 B8 B9 106.1(6) . . ? B2 B8 B9 109.1(7) . . ? B7 B8 B9 59.4(6) . . ? B4 B8 H8 122.5 . . ? B3 B8 H8 123.3 . . ? B2 B8 H8 120.4 . . ? B7 B8 H8 123.4 . . ? B9 B8 H8 122.2 . . ? B4 B9 B6 107.3(7) . . ? B4 B9 B7 104.6(7) . . ? B6 B9 B7 60.9(7) . . ? B4 B9 B8 57.3(6) . . ? B6 B9 B8 108.8(8) . . ? B7 B9 B8 59.7(6) . . ? B4 B9 B5 59.3(5) . . ? B6 B9 B5 59.3(6) . . ? B7 B9 B5 105.8(8) . . ? B8 B9 B5 105.2(6) . . ? B4 B9 H9 123.8 . . ? B6 B9 H9 120.7 . . ? B7 B9 H9 122.9 . . ? B8 B9 H9 122.7 . . ? B5 B9 H9 123.4 . . ? C11 C1 C2 121.8(5) . . ? C11 C1 B3 116.8(5) . . ? C2 C1 B3 110.0(6) . . ? C11 C1 C2' 122.6(8) . . ? B3 C1 C2' 68.0(7) . . ? C11 C1 B5 118.4(6) . . ? C2 C1 B5 65.7(6) . . ? B3 C1 B5 114.2(6) . . ? C2' C1 B5 106.8(9) . . ? C11 C1 B4 118.5(5) . . ? C2 C1 B4 113.3(6) . . ? B3 C1 B4 61.3(5) . . ? C2' C1 B4 112.7(8) . . ? B5 C1 B4 62.6(6) . . ? C1 C2 B1 112.1(8) . . ? C1 C2 B5 58.8(5) . . ? B1 C2 B5 109.7(8) . . ? C1 C2 B6 106.1(7) . . ? B1 C2 B6 60.9(7) . . ? B5 C2 B6 58.5(6) . . ? C1 C2 H2A 112.6 . . ? B1 C2 H2A 110.1 . . ? B5 C2 H2A 139.1 . . ? B6 C2 H2A 140.3 . . ? B1 C2' C1 115.1(14) . . ? B1 C2' B2 64.5(8) . . ? C1 C2' B2 104.5(10) . . ? B1 C2' B3 109.9(11) . . ? C1 C2' B3 55.0(6) . . ? B2 C2' B3 56.7(7) . . ? B1 C2' H2' 107.2 . . ? C1 C2' H2' 113.5 . . ? B2 C2' H2' 140.1 . . ? B3 C2' H2' 142.3 . . ? N1 C3 C4 122.7(6) . . ? N1 C3 H3A 118.6 . . ? C4 C3 H3A 118.6 . . ? C3 C4 C5 118.8(6) . . ? C3 C4 H4A 120.6 . . ? C5 C4 H4A 120.6 . . ? C6 C5 C4 119.1(6) . . ? C6 C5 H5A 120.5 . . ? C4 C5 H5A 120.5 . . ? C5 C6 C7 120.7(6) . . ? C5 C6 H6A 119.6 . . ? C7 C6 H6A 119.6 . . ? N1 C7 C6 120.3(5) . . ? N1 C7 C8 113.6(4) . . ? C6 C7 C8 126.1(6) . . ? C13 C8 C9 120.7(5) . . ? C13 C8 C7 123.5(5) . . ? C9 C8 C7 115.8(5) . . ? C10 C9 C8 117.2(5) . . ? C10 C9 Ir1 129.5(4) . . ? C8 C9 Ir1 113.2(4) . . ? C9 C10 C11 123.4(5) . . ? C9 C10 H10 118.3 . . ? C11 C10 H10 118.3 . . ? C10 C11 C12 117.7(5) . . ? C10 C11 C1 120.7(5) . . ? C12 C11 C1 121.6(5) . . ? C13 C12 C11 121.3(5) . . ? C13 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C12 C13 C8 119.6(5) . . ? C12 C13 H13 120.2 . . ? C8 C13 H13 120.2 . . ? N2 C14 C15 121.6(6) . . ? N2 C14 H14 119.2 . . ? C15 C14 H14 119.2 . . ? C14 C15 C16 119.0(7) . . ? C14 C15 H15 120.5 . . ? C16 C15 H15 120.5 . . ? C17 C16 C15 119.6(6) . . ? C17 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C16 C17 C18 120.3(7) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? N2 C18 C17 119.6(6) . . ? N2 C18 C19 114.8(5) . . ? C17 C18 C19 125.6(6) . . ? C24 C19 C20 121.1(6) . . ? C24 C19 C18 123.4(6) . . ? C20 C19 C18 115.5(5) . . ? C19 C20 C21 116.1(5) . . ? C19 C20 Ir1 113.8(4) . . ? C21 C20 Ir1 130.1(5) . . ? C22 C21 C20 122.4(6) . . ? C22 C21 H21 118.8 . . ? C20 C21 H21 118.8 . . ? C23 C22 C21 119.7(6) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C24 C23 C22 119.7(7) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C23 C24 C19 121.0(7) . . ? C23 C24 H24 119.5 . . ? C19 C24 H24 119.5 . . ? N4 C25 C26 123.6(5) . . ? N4 C25 H25 118.2 . . ? C26 C25 H25 118.2 . . ? C25 C26 C27 120.7(6) . . ? C25 C26 H26 119.7 . . ? C27 C26 H26 119.7 . . ? C28 C27 C26 116.1(5) . . ? C28 C27 C35 122.8(7) . . ? C26 C27 C35 121.1(7) . . ? C27 C28 C29 121.5(6) . . ? C27 C28 H28 119.3 . . ? C29 C28 H28 119.3 . . ? N4 C29 C28 121.1(6) . . ? N4 C29 C30 113.8(5) . . ? C28 C29 C30 125.1(5) . . ? N3 C30 C31 121.6(6) . . ? N3 C30 C29 113.9(5) . . ? C31 C30 C29 124.5(6) . . ? C32 C31 C30 120.6(6) . . ? C32 C31 H31 119.7 . . ? C30 C31 H31 119.7 . . ? C31 C32 C33 116.7(6) . . ? C31 C32 C39 122.2(7) . . ? C33 C32 C39 121.0(7) . . ? C34 C33 C32 120.6(7) . . ? C34 C33 H33 119.7 . . ? C32 C33 H33 119.7 . . ? N3 C34 C33 122.4(7) . . ? N3 C34 H34 118.8 . . ? C33 C34 H34 118.8 . . ? C38 C35 C27 110.5(6) . . ? C38 C35 C36 112.5(8) . . ? C27 C35 C36 110.7(8) . . ? C27 C35 C36' 110.4(14) . . ? C27 C35 C38' 114.6(10) . . ? C36' C35 C38' 111.8(12) . . ? C27 C35 C37' 100.1(11) . . ? C36' C35 C37' 109.8(12) . . ? C38' C35 C37' 109.5(11) . . ? C38 C35 C37 108.4(8) . . ? C27 C35 C37 107.9(8) . . ? C36 C35 C37 106.7(8) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C42 C39 C40 113.3(8) . . ? C41' C39 C40' 111.5(13) . . ? C42 C39 C32 108.6(7) . . ? C41' C39 C32 113.5(15) . . ? C40 C39 C32 108.0(8) . . ? C40' C39 C32 110.1(18) . . ? C41' C39 C42' 110.6(12) . . ? C40' C39 C42' 107.9(13) . . ? C32 C39 C42' 102.8(17) . . ? C42 C39 C41 106.3(7) . . ? C40 C39 C41 109.3(8) . . ? C32 C39 C41 111.3(7) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C35 C36' H36D 109.5 . . ? C35 C36' H36E 109.5 . . ? H36D C36' H36E 109.5 . . ? C35 C36' H36F 109.5 . . ? H36D C36' H36F 109.5 . . ? H36E C36' H36F 109.5 . . ? C35 C37' H37D 109.5 . . ? C35 C37' H37E 109.5 . . ? H37D C37' H37E 109.5 . . ? C35 C37' H37F 109.5 . . ? H37D C37' H37F 109.5 . . ? H37E C37' H37F 109.5 . . ? C35 C38' H38D 109.5 . . ? C35 C38' H38E 109.5 . . ? H38D C38' H38E 109.5 . . ? C35 C38' H38F 109.5 . . ? H38D C38' H38F 109.5 . . ? H38E C38' H38F 109.5 . . ? C39 C40' H40D 109.5 . . ? C39 C40' H40E 109.5 . . ? H40D C40' H40E 109.5 . . ? C39 C40' H40F 109.5 . . ? H40D C40' H40F 109.5 . . ? H40E C40' H40F 109.5 . . ? C39 C41' H41D 109.5 . . ? C39 C41' H41E 109.5 . . ? H41D C41' H41E 109.5 . . ? C39 C41' H41F 109.5 . . ? H41D C41' H41F 109.5 . . ? H41E C41' H41F 109.5 . . ? C39 C42' H42D 109.5 . . ? C39 C42' H42E 109.5 . . ? H42D C42' H42E 109.5 . . ? C39 C42' H42F 109.5 . . ? H42D C42' H42F 109.5 . . ? H42E C42' H42F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 N3 2.016(4) . ? Ir1 N4 2.018(4) . ? Ir1 N1 2.043(4) . ? Ir1 N2 2.049(4) . ? Ir1 C9 2.074(5) . ? Ir1 C20 2.075(5) . ? N1 C3 1.341(7) . ? N1 C7 1.374(7) . ? N2 C14 1.346(7) . ? N2 C18 1.368(7) . ? N3 C34 1.338(7) . ? N3 C30 1.358(7) . ? N4 C25 1.346(6) . ? N4 C29 1.364(7) . ? B1 C2' 1.57(2) . ? B1 C2 1.684(14) . ? B1 B7 1.722(19) . ? B1 B6 1.78(2) . ? B1 B2 1.809(17) . ? B1 H1 1.1000 . ? B2 B3 1.722(11) . ? B2 B8 1.753(12) . ? B2 B7 1.770(17) . ? B2 C2' 1.801(19) . ? B2 H2 1.1000 . ? B2 H1B 1.411(10) . ? B3 C1 1.612(10) . ? B3 B4 1.684(13) . ? B3 B8 1.705(10) . ? B3 C2' 1.82(2) . ? B3 H3 1.1000 . ? B3 H1B 1.412(10) . ? B4 B8 1.677(14) . ? B4 C1 1.688(11) . ? B4 B9 1.702(13) . ? B4 B5 1.733(15) . ? B4 H4 1.1000 . ? B5 C1 1.649(12) . ? B5 B6 1.753(14) . ? B5 C2 1.757(16) . ? B5 B9 1.795(13) . ? B5 H5 1.1000 . ? B5 H1B' 1.407(10) . ? B6 B9 1.747(16) . ? B6 B7 1.781(16) . ? B6 C2 1.830(16) . ? B6 H6 1.1000 . ? B6 H1B' 1.406(10) . ? B7 B9 1.768(16) . ? B7 B8 1.772(15) . ? B7 H7 1.1000 . ? B8 B9 1.794(13) . ? B8 H8 1.1000 . ? B9 H9 1.1000 . ? C1 C11 1.500(8) . ? C1 C2 1.589(11) . ? C1 C2' 1.648(19) . ? C2 H2A 1.1000 . ? C2' H2' 1.1000 . ? C3 C4 1.374(8) . ? C3 H3A 0.9300 . ? C4 C5 1.380(10) . ? C4 H4A 0.9300 . ? C5 C6 1.364(9) . ? C5 H5A 0.9300 . ? C6 C7 1.375(8) . ? C6 H6A 0.9300 . ? C7 C8 1.477(8) . ? C8 C13 1.406(8) . ? C8 C9 1.407(7) . ? C9 C10 1.387(7) . ? C10 C11 1.388(7) . ? C10 H10 0.9300 . ? C11 C12 1.401(7) . ? C12 C13 1.373(8) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.369(8) . ? C14 H14 0.9300 . ? C15 C16 1.386(11) . ? C15 H15 0.9300 . ? C16 C17 1.361(10) . ? C16 H16 0.9300 . ? C17 C18 1.385(8) . ? C17 H17 0.9300 . ? C18 C19 1.459(8) . ? C19 C24 1.399(9) . ? C19 C20 1.403(8) . ? C20 C21 1.403(8) . ? C21 C22 1.395(9) . ? C21 H21 0.9300 . ? C22 C23 1.375(10) . ? C22 H22 0.9300 . ? C23 C24 1.367(10) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.364(8) . ? C25 H25 0.9300 . ? C26 C27 1.390(10) . ? C26 H26 0.9300 . ? C27 C28 1.385(9) . ? C27 C35 1.513(8) . ? C28 C29 1.393(8) . ? C28 H28 0.9300 . ? C29 C30 1.477(8) . ? C30 C31 1.386(8) . ? C31 C32 1.381(10) . ? C31 H31 0.9300 . ? C32 C33 1.392(11) . ? C32 C39 1.545(9) . ? C33 C34 1.374(9) . ? C33 H33 0.9300 . ? C34 H34 0.9300 . ? C35 C38 1.495(8) . ? C35 C36 1.513(8) . ? C35 C36' 1.515(9) . ? C35 C38' 1.531(9) . ? C35 C37' 1.546(10) . ? C35 C37 1.575(9) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 C42 1.507(8) . ? C39 C41' 1.519(10) . ? C39 C40 1.525(8) . ? C39 C40' 1.540(10) . ? C39 C42' 1.553(10) . ? C39 C41 1.570(8) . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C36' H36D 0.9600 . ? C36' H36E 0.9600 . ? C36' H36F 0.9600 . ? C37' H37D 0.9600 . ? C37' H37E 0.9600 . ? C37' H37F 0.9600 . ? C38' H38D 0.9600 . ? C38' H38E 0.9600 . ? C38' H38F 0.9600 . ? C40' H40D 0.9600 . ? C40' H40E 0.9600 . ? C40' H40F 0.9600 . ? C41' H41D 0.9600 . ? C41' H41E 0.9600 . ? C41' H41F 0.9600 . ? C42' H42D 0.9600 . ? C42' H42E 0.9600 . ? C42' H42F 0.9600 . ? 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 C2' B1 B2 B3 -36.1(10) . . . . ? C2 B1 B2 B3 -5.4(10) . . . . ? B7 B1 B2 B3 98.6(7) . . . . ? B6 B1 B2 B3 60.9(9) . . . . ? C2' B1 B2 B8 -97.1(10) . . . . ? C2 B1 B2 B8 -66.4(9) . . . . ? B7 B1 B2 B8 37.6(6) . . . . ? B6 B1 B2 B8 -0.1(9) . . . . ? C2' B1 B2 B7 -134.7(11) . . . . ? C2 B1 B2 B7 -104.1(9) . . . . ? B6 B1 B2 B7 -37.7(7) . . . . ? B7 B1 B2 C2' 134.7(11) . . . . ? B6 B1 B2 C2' 97.0(11) . . . . ? B8 B2 B3 C1 101.6(6) . . . . ? B7 B2 B3 C1 60.7(8) . . . . ? C2' B2 B3 C1 -30.2(9) . . . . ? B1 B2 B3 C1 1.2(8) . . . . ? B8 B2 B3 B4 35.7(7) . . . . ? B7 B2 B3 B4 -5.2(9) . . . . ? C2' B2 B3 B4 -96.1(10) . . . . ? B1 B2 B3 B4 -64.7(8) . . . . ? B7 B2 B3 B8 -41.0(7) . . . . ? C2' B2 B3 B8 -131.8(10) . . . . ? B1 B2 B3 B8 -100.5(8) . . . . ? B8 B2 B3 C2' 131.8(10) . . . . ? B7 B2 B3 C2' 90.9(10) . . . . ? B1 B2 B3 C2' 31.4(10) . . . . ? C1 B3 B4 B8 -139.1(7) . . . . ? B2 B3 B4 B8 -36.6(7) . . . . ? C2' B3 B4 B8 -100.6(8) . . . . ? B8 B3 B4 C1 139.1(7) . . . . ? B2 B3 B4 C1 102.4(7) . . . . ? C2' B3 B4 C1 38.5(7) . . . . ? C1 B3 B4 B9 -97.9(8) . . . . ? B8 B3 B4 B9 41.2(7) . . . . ? B2 B3 B4 B9 4.5(10) . . . . ? C2' B3 B4 B9 -59.4(9) . . . . ? C1 B3 B4 B5 -31.1(6) . . . . ? B8 B3 B4 B5 108.0(8) . . . . ? B2 B3 B4 B5 71.4(8) . . . . ? C2' B3 B4 B5 7.5(9) . . . . ? B8 B4 B5 C1 95.8(7) . . . . ? B3 B4 B5 C1 30.9(6) . . . . ? B9 B4 B5 C1 136.8(7) . . . . ? B8 B4 B5 B6 -5.1(11) . . . . ? B3 B4 B5 B6 -70.1(10) . . . . ? C1 B4 B5 B6 -100.9(9) . . . . ? B9 B4 B5 B6 35.9(8) . . . . ? B8 B4 B5 C2 60.0(9) . . . . ? B3 B4 B5 C2 -4.9(9) . . . . ? C1 B4 B5 C2 -35.8(5) . . . . ? B9 B4 B5 C2 101.0(7) . . . . ? B8 B4 B5 B9 -41.0(7) . . . . ? B3 B4 B5 B9 -105.9(8) . . . . ? C1 B4 B5 B9 -136.8(7) . . . . ? C1 B5 B6 B9 -97.9(8) . . . . ? B4 B5 B6 B9 -35.3(8) . . . . ? C2 B5 B6 B9 -132.5(8) . . . . ? C1 B5 B6 B7 -57.0(11) . . . . ? B4 B5 B6 B7 5.6(12) . . . . ? C2 B5 B6 B7 -91.6(10) . . . . ? B9 B5 B6 B7 40.9(8) . . . . ? C1 B5 B6 B1 3.4(10) . . . . ? B4 B5 B6 B1 66.0(10) . . . . ? C2 B5 B6 B1 -31.3(7) . . . . ? B9 B5 B6 B1 101.2(8) . . . . ? C1 B5 B6 C2 34.6(6) . . . . ? B4 B5 B6 C2 97.2(8) . . . . ? B9 B5 B6 C2 132.5(8) . . . . ? C2' B1 B6 B9 68.1(10) . . . . ? C2 B1 B6 B9 97.1(7) . . . . ? B7 B1 B6 B9 -36.1(7) . . . . ? B2 B1 B6 B9 1.2(9) . . . . ? C2' B1 B6 B5 3.6(12) . . . . ? C2 B1 B6 B5 32.6(7) . . . . ? B7 B1 B6 B5 -100.7(8) . . . . ? B2 B1 B6 B5 -63.4(9) . . . . ? C2' B1 B6 B7 104.3(10) . . . . ? C2 B1 B6 B7 133.2(8) . . . . ? B2 B1 B6 B7 37.3(7) . . . . ? B7 B1 B6 C2 -133.2(8) . . . . ? B2 B1 B6 C2 -95.9(8) . . . . ? C2' B1 B7 B9 -60.1(14) . . . . ? C2 B1 B7 B9 -7.5(12) . . . . ? B6 B1 B7 B9 36.1(7) . . . . ? B2 B1 B7 B9 -102.6(8) . . . . ? C2' B1 B7 B2 42.5(11) . . . . ? C2 B1 B7 B2 95.1(9) . . . . ? B6 B1 B7 B2 138.7(7) . . . . ? C2' B1 B7 B8 4.6(14) . . . . ? C2 B1 B7 B8 57.2(12) . . . . ? B6 B1 B7 B8 100.8(8) . . . . ? B2 B1 B7 B8 -37.9(7) . . . . ? C2' B1 B7 B6 -96.2(12) . . . . ? C2 B1 B7 B6 -43.6(8) . . . . ? B2 B1 B7 B6 -138.7(7) . . . . ? B3 B2 B7 B1 -97.4(7) . . . . ? B8 B2 B7 B1 -137.5(7) . . . . ? C2' B2 B7 B1 -34.1(8) . . . . ? B3 B2 B7 B9 4.2(10) . . . . ? B8 B2 B7 B9 -35.9(7) . . . . ? C2' B2 B7 B9 67.5(10) . . . . ? B1 B2 B7 B9 101.6(8) . . . . ? B3 B2 B7 B8 40.1(6) . . . . ? C2' B2 B7 B8 103.4(8) . . . . ? B1 B2 B7 B8 137.5(7) . . . . ? B3 B2 B7 B6 -59.1(10) . . . . ? B8 B2 B7 B6 -99.2(8) . . . . ? C2' B2 B7 B6 4.2(11) . . . . ? B1 B2 B7 B6 38.3(8) . . . . ? B9 B6 B7 B1 139.4(8) . . . . ? B5 B6 B7 B1 97.8(10) . . . . ? C2 B6 B7 B1 37.6(7) . . . . ? B5 B6 B7 B9 -41.7(8) . . . . ? B1 B6 B7 B9 -139.4(8) . . . . ? C2 B6 B7 B9 -101.8(7) . . . . ? B9 B6 B7 B2 100.6(8) . . . . ? B5 B6 B7 B2 58.9(12) . . . . ? B1 B6 B7 B2 -38.8(8) . . . . ? C2 B6 B7 B2 -1.2(10) . . . . ? B9 B6 B7 B8 37.3(7) . . . . ? B5 B6 B7 B8 -4.4(13) . . . . ? B1 B6 B7 B8 -102.2(9) . . . . ? C2 B6 B7 B8 -64.5(10) . . . . ? C1 B4 B8 B3 -35.1(6) . . . . ? B9 B4 B8 B3 -137.0(7) . . . . ? B5 B4 B8 B3 -96.5(8) . . . . ? B3 B4 B8 B2 35.6(7) . . . . ? C1 B4 B8 B2 0.5(10) . . . . ? B9 B4 B8 B2 -101.4(8) . . . . ? B5 B4 B8 B2 -60.9(10) . . . . ? B3 B4 B8 B7 98.9(7) . . . . ? C1 B4 B8 B7 63.8(9) . . . . ? B9 B4 B8 B7 -38.1(7) . . . . ? B5 B4 B8 B7 2.4(10) . . . . ? B3 B4 B8 B9 137.0(7) . . . . ? C1 B4 B8 B9 102.0(8) . . . . ? B5 B4 B8 B9 40.5(7) . . . . ? C1 B3 B8 B4 37.6(6) . . . . ? B2 B3 B8 B4 140.3(8) . . . . ? C2' B3 B8 B4 97.5(9) . . . . ? C1 B3 B8 B2 -102.7(7) . . . . ? B4 B3 B8 B2 -140.3(8) . . . . ? C2' B3 B8 B2 -42.7(9) . . . . ? C1 B3 B8 B7 -61.7(7) . . . . ? B4 B3 B8 B7 -99.2(8) . . . . ? B2 B3 B8 B7 41.0(7) . . . . ? C2' B3 B8 B7 -1.7(10) . . . . ? C1 B3 B8 B9 0.3(8) . . . . ? B4 B3 B8 B9 -37.3(7) . . . . ? B2 B3 B8 B9 103.0(8) . . . . ? C2' B3 B8 B9 60.3(10) . . . . ? B3 B2 B8 B4 -35.6(7) . . . . ? B7 B2 B8 B4 97.5(8) . . . . ? C2' B2 B8 B4 7.6(12) . . . . ? B1 B2 B8 B4 61.2(9) . . . . ? B7 B2 B8 B3 133.2(7) . . . . ? C2' B2 B8 B3 43.2(8) . . . . ? B1 B2 B8 B3 96.9(7) . . . . ? B3 B2 B8 B7 -133.2(7) . . . . ? C2' B2 B8 B7 -90.0(10) . . . . ? B1 B2 B8 B7 -36.3(7) . . . . ? B3 B2 B8 B9 -97.9(7) . . . . ? B7 B2 B8 B9 35.3(6) . . . . ? C2' B2 B8 B9 -54.7(10) . . . . ? B1 B2 B8 B9 -1.0(8) . . . . ? B1 B7 B8 B4 -63.7(10) . . . . ? B9 B7 B8 B4 37.7(7) . . . . ? B2 B7 B8 B4 -102.9(7) . . . . ? B6 B7 B8 B4 1.3(11) . . . . ? B1 B7 B8 B3 -1.5(10) . . . . ? B9 B7 B8 B3 99.9(7) . . . . ? B2 B7 B8 B3 -40.8(6) . . . . ? B6 B7 B8 B3 63.5(10) . . . . ? B1 B7 B8 B2 39.3(8) . . . . ? B9 B7 B8 B2 140.7(7) . . . . ? B6 B7 B8 B2 104.3(9) . . . . ? B1 B7 B8 B9 -101.4(8) . . . . ? B2 B7 B8 B9 -140.7(7) . . . . ? B6 B7 B8 B9 -36.4(8) . . . . ? B8 B4 B9 B6 101.6(8) . . . . ? B3 B4 B9 B6 61.9(10) . . . . ? C1 B4 B9 B6 1.0(10) . . . . ? B5 B4 B9 B6 -36.4(8) . . . . ? B8 B4 B9 B7 38.1(7) . . . . ? B3 B4 B9 B7 -1.7(10) . . . . ? C1 B4 B9 B7 -62.5(9) . . . . ? B5 B4 B9 B7 -99.9(8) . . . . ? B3 B4 B9 B8 -39.8(7) . . . . ? C1 B4 B9 B8 -100.6(7) . . . . ? B5 B4 B9 B8 -138.0(8) . . . . ? B8 B4 B9 B5 138.0(8) . . . . ? B3 B4 B9 B5 98.2(8) . . . . ? C1 B4 B9 B5 37.4(7) . . . . ? B5 B6 B9 B4 36.4(8) . . . . ? B7 B6 B9 B4 -97.4(8) . . . . ? B1 B6 B9 B4 -62.3(9) . . . . ? C2 B6 B9 B4 -4.3(10) . . . . ? B5 B6 B9 B7 133.8(8) . . . . ? B1 B6 B9 B7 35.1(7) . . . . ? C2 B6 B9 B7 93.1(9) . . . . ? B5 B6 B9 B8 96.9(7) . . . . ? B7 B6 B9 B8 -36.9(7) . . . . ? B1 B6 B9 B8 -1.8(9) . . . . ? C2 B6 B9 B8 56.2(9) . . . . ? B7 B6 B9 B5 -133.8(8) . . . . ? B1 B6 B9 B5 -98.7(8) . . . . ? C2 B6 B9 B5 -40.7(7) . . . . ? B1 B7 B9 B4 64.8(10) . . . . ? B2 B7 B9 B4 -1.6(10) . . . . ? B8 B7 B9 B4 -36.9(7) . . . . ? B6 B7 B9 B4 101.9(8) . . . . ? B1 B7 B9 B6 -37.0(8) . . . . ? B2 B7 B9 B6 -103.5(9) . . . . ? B8 B7 B9 B6 -138.8(7) . . . . ? B1 B7 B9 B8 101.8(9) . . . . ? B2 B7 B9 B8 35.3(7) . . . . ? B6 B7 B9 B8 138.8(7) . . . . ? B1 B7 B9 B5 3.1(10) . . . . ? B2 B7 B9 B5 -63.4(9) . . . . ? B8 B7 B9 B5 -98.6(7) . . . . ? B6 B7 B9 B5 40.2(7) . . . . ? B3 B8 B9 B4 37.8(7) . . . . ? B2 B8 B9 B4 100.7(7) . . . . ? B7 B8 B9 B4 136.3(8) . . . . ? B4 B8 B9 B6 -98.8(7) . . . . ? B3 B8 B9 B6 -61.1(8) . . . . ? B2 B8 B9 B6 1.8(8) . . . . ? B7 B8 B9 B6 37.4(7) . . . . ? B4 B8 B9 B7 -136.3(8) . . . . ? B3 B8 B9 B7 -98.5(7) . . . . ? B2 B8 B9 B7 -35.6(7) . . . . ? B4 B8 B9 B5 -36.6(7) . . . . ? B3 B8 B9 B5 1.1(9) . . . . ? B2 B8 B9 B5 64.0(8) . . . . ? B7 B8 B9 B5 99.6(8) . . . . ? C1 B5 B9 B4 -37.8(6) . . . . ? B6 B5 B9 B4 -138.8(9) . . . . ? C2 B5 B9 B4 -95.7(8) . . . . ? C1 B5 B9 B6 101.0(9) . . . . ? B4 B5 B9 B6 138.8(9) . . . . ? C2 B5 B9 B6 43.1(8) . . . . ? C1 B5 B9 B7 60.0(9) . . . . ? B4 B5 B9 B7 97.9(8) . . . . ? B6 B5 B9 B7 -41.0(8) . . . . ? C2 B5 B9 B7 2.1(9) . . . . ? C1 B5 B9 B8 -2.1(9) . . . . ? B4 B5 B9 B8 35.7(7) . . . . ? B6 B5 B9 B8 -103.1(9) . . . . ? C2 B5 B9 B8 -60.0(9) . . . . ? B4 B3 C1 C11 -109.5(6) . . . . ? B8 B3 C1 C11 -146.1(6) . . . . ? B2 B3 C1 C11 148.2(6) . . . . ? C2' B3 C1 C11 116.5(9) . . . . ? B4 B3 C1 C2 106.3(7) . . . . ? B8 B3 C1 C2 69.7(8) . . . . ? B2 B3 C1 C2 3.9(8) . . . . ? B4 B3 C1 C2' 134.0(9) . . . . ? B8 B3 C1 C2' 97.4(9) . . . . ? B2 B3 C1 C2' 31.7(9) . . . . ? B4 B3 C1 B5 34.8(7) . . . . ? B8 B3 C1 B5 -1.8(9) . . . . ? B2 B3 C1 B5 -67.6(8) . . . . ? C2' B3 C1 B5 -99.2(9) . . . . ? B8 B3 C1 B4 -36.6(6) . . . . ? B2 B3 C1 B4 -102.3(7) . . . . ? C2' B3 C1 B4 -134.0(9) . . . . ? B4 B5 C1 C11 109.3(7) . . . . ? B6 B5 C1 C11 -152.2(7) . . . . ? C2 B5 C1 C11 -114.4(7) . . . . ? B9 B5 C1 C11 146.1(6) . . . . ? B4 B5 C1 C2 -136.3(7) . . . . ? B6 B5 C1 C2 -37.8(7) . . . . ? B9 B5 C1 C2 -99.5(8) . . . . ? B4 B5 C1 B3 -34.3(7) . . . . ? B6 B5 C1 B3 64.2(9) . . . . ? C2 B5 C1 B3 102.0(7) . . . . ? B9 B5 C1 B3 2.5(9) . . . . ? B4 B5 C1 C2' -107.3(9) . . . . ? B6 B5 C1 C2' -8.8(10) . . . . ? B9 B5 C1 C2' -70.5(10) . . . . ? B6 B5 C1 B4 98.5(8) . . . . ? C2 B5 C1 B4 136.3(7) . . . . ? B9 B5 C1 B4 36.8(7) . . . . ? B8 B4 C1 C11 143.5(6) . . . . ? B3 B4 C1 C11 106.7(7) . . . . ? B9 B4 C1 C11 -149.0(6) . . . . ? B5 B4 C1 C11 -109.2(7) . . . . ? B8 B4 C1 C2 -64.1(9) . . . . ? B3 B4 C1 C2 -100.9(7) . . . . ? B9 B4 C1 C2 3.4(10) . . . . ? B5 B4 C1 C2 43.2(7) . . . . ? B8 B4 C1 B3 36.8(6) . . . . ? B9 B4 C1 B3 104.3(8) . . . . ? B5 B4 C1 B3 144.1(7) . . . . ? B8 B4 C1 C2' -9.6(12) . . . . ? B3 B4 C1 C2' -46.3(9) . . . . ? B9 B4 C1 C2' 58.0(11) . . . . ? B5 B4 C1 C2' 97.8(10) . . . . ? B8 B4 C1 B5 -107.4(8) . . . . ? B3 B4 C1 B5 -144.1(7) . . . . ? B9 B4 C1 B5 -39.8(7) . . . . ? C11 C1 C2 B1 -150.1(7) . . . . ? B3 C1 C2 B1 -8.0(10) . . . . ? B5 C1 C2 B1 100.3(9) . . . . ? B4 C1 C2 B1 58.5(11) . . . . ? C11 C1 C2 B5 109.5(7) . . . . ? B3 C1 C2 B5 -108.3(6) . . . . ? B4 C1 C2 B5 -41.9(7) . . . . ? C11 C1 C2 B6 145.3(7) . . . . ? B3 C1 C2 B6 -72.5(8) . . . . ? B5 C1 C2 B6 35.8(7) . . . . ? B4 C1 C2 B6 -6.1(10) . . . . ? B7 B1 C2 C1 -54.4(12) . . . . ? B6 B1 C2 C1 -96.7(8) . . . . ? B2 B1 C2 C1 8.3(11) . . . . ? B7 B1 C2 B5 9.0(12) . . . . ? B6 B1 C2 B5 -33.4(8) . . . . ? B2 B1 C2 B5 71.6(10) . . . . ? B7 B1 C2 B6 42.3(9) . . . . ? B2 B1 C2 B6 105.0(8) . . . . ? B4 B5 C2 C1 37.9(6) . . . . ? B6 B5 C2 C1 138.8(7) . . . . ? B9 B5 C2 C1 97.6(7) . . . . ? C1 B5 C2 B1 -104.5(9) . . . . ? B4 B5 C2 B1 -66.6(10) . . . . ? B6 B5 C2 B1 34.3(8) . . . . ? B9 B5 C2 B1 -6.8(10) . . . . ? C1 B5 C2 B6 -138.8(7) . . . . ? B4 B5 C2 B6 -100.9(8) . . . . ? B9 B5 C2 B6 -41.1(7) . . . . ? B9 B6 C2 C1 6.3(10) . . . . ? B5 B6 C2 C1 -35.9(7) . . . . ? B7 B6 C2 C1 67.9(9) . . . . ? B1 B6 C2 C1 106.7(8) . . . . ? B9 B6 C2 B1 -100.3(9) . . . . ? B5 B6 C2 B1 -142.6(9) . . . . ? B7 B6 C2 B1 -38.8(8) . . . . ? B9 B6 C2 B5 42.3(7) . . . . ? B7 B6 C2 B5 103.8(8) . . . . ? B1 B6 C2 B5 142.6(9) . . . . ? B7 B1 C2' C1 54.1(15) . . . . ? B6 B1 C2' C1 -9.8(14) . . . . ? B2 B1 C2' C1 94.8(12) . . . . ? B7 B1 C2' B2 -40.7(10) . . . . ? B6 B1 C2' B2 -104.6(8) . . . . ? B7 B1 C2' B3 -5.7(16) . . . . ? B6 B1 C2' B3 -69.6(13) . . . . ? B2 B1 C2' B3 35.0(9) . . . . ? C11 C1 C2' B1 153.9(9) . . . . ? B3 C1 C2' B1 -97.5(12) . . . . ? B5 C1 C2' B1 12.4(14) . . . . ? B4 C1 C2' B1 -54.3(15) . . . . ? C11 C1 C2' B2 -137.8(8) . . . . ? B3 C1 C2' B2 -29.2(8) . . . . ? B5 C1 C2' B2 80.7(11) . . . . ? B4 C1 C2' B2 14.0(14) . . . . ? C11 C1 C2' B3 -108.6(8) . . . . ? B5 C1 C2' B3 109.9(7) . . . . ? B4 C1 C2' B3 43.2(8) . . . . ? B3 B2 C2' B1 139.8(11) . . . . ? B8 B2 C2' B1 98.5(10) . . . . ? B7 B2 C2' B1 37.2(9) . . . . ? B3 B2 C2' C1 28.6(8) . . . . ? B8 B2 C2' C1 -12.8(13) . . . . ? B7 B2 C2' C1 -74.1(11) . . . . ? B1 B2 C2' C1 -111.2(14) . . . . ? B8 B2 C2' B3 -41.3(8) . . . . ? B7 B2 C2' B3 -102.6(7) . . . . ? B1 B2 C2' B3 -139.8(11) . . . . ? C1 B3 C2' B1 107.3(14) . . . . ? B4 B3 C2' B1 66.5(13) . . . . ? B8 B3 C2' B1 4.7(14) . . . . ? B2 B3 C2' B1 -38.3(10) . . . . ? B4 B3 C2' C1 -40.8(7) . . . . ? B8 B3 C2' C1 -102.6(7) . . . . ? B2 B3 C2' C1 -145.6(10) . . . . ? C1 B3 C2' B2 145.6(10) . . . . ? B4 B3 C2' B2 104.8(8) . . . . ? B8 B3 C2' B2 43.0(8) . . . . ? C7 N1 C3 C4 1.9(9) . . . . ? Ir1 N1 C3 C4 -175.4(5) . . . . ? N1 C3 C4 C5 0.3(10) . . . . ? C3 C4 C5 C6 -2.2(11) . . . . ? C4 C5 C6 C7 1.9(11) . . . . ? C3 N1 C7 C6 -2.2(8) . . . . ? Ir1 N1 C7 C6 175.3(5) . . . . ? C3 N1 C7 C8 176.9(5) . . . . ? Ir1 N1 C7 C8 -5.5(6) . . . . ? C5 C6 C7 N1 0.3(10) . . . . ? C5 C6 C7 C8 -178.7(6) . . . . ? N1 C7 C8 C13 -179.8(5) . . . . ? C6 C7 C8 C13 -0.7(9) . . . . ? N1 C7 C8 C9 -2.2(7) . . . . ? C6 C7 C8 C9 176.9(6) . . . . ? C13 C8 C9 C10 2.0(8) . . . . ? C7 C8 C9 C10 -175.6(5) . . . . ? C13 C8 C9 Ir1 -173.8(4) . . . . ? C7 C8 C9 Ir1 8.6(6) . . . . ? C8 C9 C10 C11 -1.3(7) . . . . ? Ir1 C9 C10 C11 173.8(4) . . . . ? C9 C10 C11 C12 -1.0(8) . . . . ? C9 C10 C11 C1 -179.2(5) . . . . ? C2 C1 C11 C10 175.8(7) . . . . ? B3 C1 C11 C10 36.0(7) . . . . ? C2' C1 C11 C10 116.0(10) . . . . ? B5 C1 C11 C10 -106.7(7) . . . . ? B4 C1 C11 C10 -34.3(9) . . . . ? C2 C1 C11 C12 -2.3(10) . . . . ? B3 C1 C11 C12 -142.1(6) . . . . ? C2' C1 C11 C12 -62.1(11) . . . . ? B5 C1 C11 C12 75.2(8) . . . . ? B4 C1 C11 C12 147.6(7) . . . . ? C10 C11 C12 C13 2.6(8) . . . . ? C1 C11 C12 C13 -179.3(6) . . . . ? C11 C12 C13 C8 -1.8(9) . . . . ? C9 C8 C13 C12 -0.6(9) . . . . ? C7 C8 C13 C12 176.9(6) . . . . ? C18 N2 C14 C15 -0.2(8) . . . . ? Ir1 N2 C14 C15 178.4(5) . . . . ? N2 C14 C15 C16 0.5(10) . . . . ? C14 C15 C16 C17 -0.1(11) . . . . ? C15 C16 C17 C18 -0.5(11) . . . . ? C14 N2 C18 C17 -0.5(8) . . . . ? Ir1 N2 C18 C17 -179.1(5) . . . . ? C14 N2 C18 C19 178.5(5) . . . . ? Ir1 N2 C18 C19 -0.1(6) . . . . ? C16 C17 C18 N2 0.8(10) . . . . ? C16 C17 C18 C19 -178.1(6) . . . . ? N2 C18 C19 C24 179.1(5) . . . . ? C17 C18 C19 C24 -2.0(9) . . . . ? N2 C18 C19 C20 -1.3(7) . . . . ? C17 C18 C19 C20 177.6(6) . . . . ? C24 C19 C20 C21 -0.4(8) . . . . ? C18 C19 C20 C21 180.0(5) . . . . ? C24 C19 C20 Ir1 -178.3(4) . . . . ? C18 C19 C20 Ir1 2.1(6) . . . . ? C19 C20 C21 C22 0.0(8) . . . . ? Ir1 C20 C21 C22 177.5(4) . . . . ? C20 C21 C22 C23 -0.5(9) . . . . ? C21 C22 C23 C24 1.6(10) . . . . ? C22 C23 C24 C19 -2.0(10) . . . . ? C20 C19 C24 C23 1.5(9) . . . . ? C18 C19 C24 C23 -179.0(6) . . . . ? C29 N4 C25 C26 1.0(8) . . . . ? Ir1 N4 C25 C26 -170.1(4) . . . . ? N4 C25 C26 C27 -1.6(9) . . . . ? C25 C26 C27 C28 0.8(9) . . . . ? C25 C26 C27 C35 -179.8(6) . . . . ? C26 C27 C28 C29 0.4(9) . . . . ? C35 C27 C28 C29 -178.9(6) . . . . ? C25 N4 C29 C28 0.3(7) . . . . ? Ir1 N4 C29 C28 172.4(4) . . . . ? C25 N4 C29 C30 -178.3(5) . . . . ? Ir1 N4 C29 C30 -6.3(6) . . . . ? C27 C28 C29 N4 -1.0(9) . . . . ? C27 C28 C29 C30 177.5(6) . . . . ? C34 N3 C30 C31 0.4(8) . . . . ? Ir1 N3 C30 C31 -178.7(4) . . . . ? C34 N3 C30 C29 179.0(5) . . . . ? Ir1 N3 C30 C29 -0.1(6) . . . . ? N4 C29 C30 N3 4.1(7) . . . . ? C28 C29 C30 N3 -174.5(5) . . . . ? N4 C29 C30 C31 -177.3(5) . . . . ? C28 C29 C30 C31 4.1(9) . . . . ? N3 C30 C31 C32 1.6(9) . . . . ? C29 C30 C31 C32 -176.9(6) . . . . ? C30 C31 C32 C33 -2.8(10) . . . . ? C30 C31 C32 C39 175.7(6) . . . . ? C31 C32 C33 C34 2.1(10) . . . . ? C39 C32 C33 C34 -176.3(6) . . . . ? C30 N3 C34 C33 -1.1(9) . . . . ? Ir1 N3 C34 C33 177.9(5) . . . . ? C32 C33 C34 N3 -0.2(11) . . . . ? C28 C27 C35 C38 85.7(10) . . . . ? C26 C27 C35 C38 -93.7(10) . . . . ? C28 C27 C35 C36 -39.6(11) . . . . ? C26 C27 C35 C36 141.0(9) . . . . ? C28 C27 C35 C36' -70.0(16) . . . . ? C26 C27 C35 C36' 110.6(15) . . . . ? C28 C27 C35 C38' 162.7(13) . . . . ? C26 C27 C35 C38' -16.6(15) . . . . ? C28 C27 C35 C37' 45.6(16) . . . . ? C26 C27 C35 C37' -133.7(15) . . . . ? C28 C27 C35 C37 -156.0(10) . . . . ? C26 C27 C35 C37 24.7(11) . . . . ? C31 C32 C39 C42 108.3(12) . . . . ? C33 C32 C39 C42 -73.4(12) . . . . ? C31 C32 C39 C41' 21(2) . . . . ? C33 C32 C39 C41' -161(2) . . . . ? C31 C32 C39 C40 -128.5(10) . . . . ? C33 C32 C39 C40 49.9(11) . . . . ? C31 C32 C39 C40' -105(2) . . . . ? C33 C32 C39 C40' 73(2) . . . . ? C31 C32 C39 C42' 140.0(19) . . . . ? C33 C32 C39 C42' -42(2) . . . . ? C31 C32 C39 C41 -8.4(11) . . . . ? C33 C32 C39 C41 169.9(9) . . . . ?