#------------------------------------------------------------------------------ #$Date: 2021-11-04 02:00:01 +0200 (Thu, 04 Nov 2021) $ #$Revision: 270277 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708694.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_7708694 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 'C39 H49 B9 Cl9 Ir N4' _chemical_formula_weight 1182.38 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2021-07-07 deposited with the CCDC. 2021-10-21 downloaded from the CCDC. ; _cell_angle_alpha 97.7010(10) _cell_angle_beta 91.0150(10) _cell_angle_gamma 98.2510(10) _cell_formula_units_Z 2 _cell_length_a 10.0398(7) _cell_length_b 13.8768(9) _cell_length_c 18.2289(12) _cell_measurement_reflns_used 9622 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.41 _cell_measurement_theta_min 2.26 _cell_volume 2488.9(3) _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0318 _diffrn_reflns_av_unetI/netI 0.0458 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 18608 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 1.128 _exptl_absorpt_coefficient_mu 3.200 _exptl_crystal_colour RED _exptl_crystal_density_diffrn 1.578 _exptl_crystal_description BLOCK _exptl_crystal_F_000 1172 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.170 _refine_diff_density_max 1.376 _refine_diff_density_min -1.404 _refine_diff_density_rms 0.254 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 569 _refine_ls_number_reflns 8615 _refine_ls_number_restraints 750 _refine_ls_restrained_S_all 1.122 _refine_ls_R_factor_all 0.0451 _refine_ls_R_factor_gt 0.0388 _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^)+(0.0816P)^2^+6.3747P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1109 _refine_ls_wR_factor_ref 0.1332 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7914 _reflns_number_total 8615 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02990h2.cif _cod_data_source_block Ir1 _cod_database_code 7708694 _shelx_shelxl_version_number 2016/6 _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 0.062 _shelx_estimated_absorpt_t_max 0.085 _shelx_res_file ; TITL dddd_a.res in P-1 dddd_a.res created by SHELXL-2016/6 at 19:56:39 on 23-Nov-2017 CELL 0.71073 10.0398 13.8768 18.2289 97.701 91.015 98.251 ZERR 21.000 0.0007 0.0009 0.0012 0.001 0.001 0.001 LATT 1 SFAC C H B N Cl Ir UNIT 21 21 21 21 21 21 OMIT -2.00 50.00 L.S. 20 ACTA BOND $H FMAP 2 PLAN 4 ISOR C01Q 0.003 SIZE .22 .18 .17 SIMU 0.01 0.02 3.8 $C TEMP 23.000 WGHT 0.081600 6.374701 FVAR 0.31389 B1 3 0.758835 1.085614 0.305797 11.00000 0.01923 0.01459 = 0.02054 0.00187 -0.00354 0.00472 AFIX 153 H1 2 0.723507 1.063716 0.358758 11.00000 -1.20000 AFIX 0 C3 1 0.669714 0.729350 0.537324 11.00000 0.03325 0.03078 = 0.01949 0.00770 0.00211 -0.00119 B3 3 0.971024 1.172227 0.221396 11.00000 0.01091 0.01640 = 0.04465 0.00978 -0.00226 -0.00211 AFIX 153 H3 2 1.076076 1.207011 0.218669 11.00000 -1.20000 AFIX 0 B4 3 0.709707 1.190394 0.274260 11.00000 0.01683 0.01326 = 0.02169 -0.00202 -0.00553 0.00213 AFIX 153 H4 2 0.640533 1.234382 0.304848 11.00000 -1.20000 AFIX 0 B5 3 0.858756 1.157094 0.143702 11.00000 0.01851 0.02333 = 0.03414 0.01413 0.00413 0.00465 AFIX 153 H5 2 0.859145 1.156182 0.083274 11.00000 -1.20000 AFIX 0 B6 3 0.878696 1.191007 0.303310 11.00000 0.02168 0.01324 = 0.03584 -0.00077 -0.01139 -0.00109 AFIX 153 H6 2 0.924543 1.236095 0.354182 11.00000 -1.20000 AFIX 0 B7 3 0.843340 1.243493 0.224322 11.00000 0.02174 0.01429 = 0.03690 0.00596 -0.00662 -0.00265 AFIX 153 H7 2 0.863144 1.323505 0.224136 11.00000 -1.20000 AFIX 0 B8 3 0.774226 0.996096 0.224562 11.00000 0.01169 0.01136 = 0.01970 0.00356 0.00162 0.00221 B9 3 0.922726 1.049211 0.175027 11.00000 0.01498 0.01865 = 0.02773 0.00959 0.00459 -0.00169 AFIX 153 H9 2 0.964257 0.998609 0.132800 11.00000 -1.20000 AFIX 0 B10 3 0.918416 1.068656 0.274272 11.00000 0.01544 0.01289 = 0.02691 0.00451 -0.00358 -0.00046 AFIX 153 H10 2 0.986936 1.034238 0.306856 11.00000 -1.20000 AFIX 0 C011 1 0.713008 1.161995 0.179157 11.00000 0.01736 0.01472 = 0.02253 0.00646 -0.00194 0.00191 AFIX 153 H011 2 0.641119 1.159425 0.132443 11.00000 -1.20000 AFIX 0 C012 1 0.267268 0.439985 0.209730 11.00000 0.02059 0.01919 = 0.03355 0.00614 -0.00738 -0.00694 C013 1 0.922098 0.751358 0.240936 11.00000 0.02320 0.02278 = 0.02522 0.00366 -0.00149 0.00351 AFIX 43 H013 2 0.898115 0.751003 0.289955 11.00000 -1.20000 AFIX 0 C014 1 0.287504 1.038900 0.230112 11.00000 0.01516 0.02889 = 0.02544 0.00398 -0.00032 0.00390 AFIX 43 H014 2 0.216499 1.075337 0.231755 11.00000 -1.20000 AFIX 0 C015 1 0.348989 0.363332 0.227427 11.00000 0.02865 0.02011 = 0.04724 0.00993 -0.00086 -0.00665 AFIX 137 H01A 2 0.290031 0.303859 0.232421 11.00000 -1.50000 H01B 2 0.400003 0.386327 0.273012 11.00000 -1.50000 H01C 2 0.409329 0.350662 0.188194 11.00000 -1.50000 AFIX 0 C016 1 0.363057 0.536579 0.205931 11.00000 0.01891 0.01610 = 0.02632 0.00394 -0.00338 -0.00183 C018 1 0.263469 0.939946 0.231681 11.00000 0.01290 0.03000 = 0.03040 0.00663 0.00117 -0.00063 AFIX 43 H018 2 0.176146 0.907996 0.234703 11.00000 -1.20000 AFIX 0 C019 1 0.821140 0.838455 -0.005595 11.00000 0.03227 0.03490 = 0.02356 0.00332 0.00646 0.00702 AFIX 43 H019 2 0.899181 0.820547 -0.026723 11.00000 -1.20000 AFIX 0 C01A 1 0.613135 0.898185 -0.015536 11.00000 0.03909 0.03649 = 0.02086 0.00891 -0.00277 0.01168 AFIX 43 H01D 2 0.547601 0.919278 -0.043658 11.00000 -1.20000 AFIX 0 C01D 1 0.728269 0.872437 -0.047619 11.00000 0.04240 0.03879 = 0.02122 0.00496 0.00186 0.01037 AFIX 43 H01E 2 0.742866 0.878029 -0.097209 11.00000 -1.20000 AFIX 0 C01E 1 1.000620 0.751387 0.095684 11.00000 0.02363 0.03163 = 0.02958 -0.00149 0.00363 0.00697 AFIX 43 H01F 2 1.027644 0.751899 0.047185 11.00000 -1.20000 AFIX 0 C00F 1 0.841116 0.792446 0.191938 11.00000 0.01946 0.01698 = 0.02446 0.00399 -0.00035 0.00321 C01F 1 1.073803 0.712041 0.145286 11.00000 0.02243 0.03165 = 0.04022 -0.00036 0.00001 0.01331 AFIX 43 H01G 2 1.150189 0.685006 0.130432 11.00000 -1.20000 AFIX 0 C00G 1 0.669795 0.759624 0.460515 11.00000 0.02184 0.02222 = 0.01785 0.00226 0.00065 0.00343 C01G 1 0.748449 0.418924 0.093868 11.00000 0.10123 0.05287 = 0.03447 0.00638 -0.00702 -0.00022 AFIX 13 H01H 2 0.780549 0.375130 0.125967 11.00000 -1.20000 AFIX 0 C00H 1 0.592038 0.705409 0.400453 11.00000 0.02286 0.02031 = 0.02033 0.00693 0.00396 -0.00044 AFIX 43 H00H 2 0.537768 0.647435 0.407495 11.00000 -1.20000 AFIX 0 C00I 1 0.592970 0.734566 0.331856 11.00000 0.01598 0.01366 = 0.01730 0.00232 0.00064 0.00271 C00J 1 0.478577 0.659437 0.140036 11.00000 0.02424 0.01766 = 0.01983 0.00634 -0.00418 -0.00550 AFIX 43 H00J 2 0.494581 0.683297 0.095215 11.00000 -1.20000 AFIX 0 C00K 1 0.418943 1.084691 0.226042 11.00000 0.01677 0.01887 = 0.02218 0.00235 -0.00118 0.00162 AFIX 43 H00K 2 0.435603 1.152080 0.224619 11.00000 -1.20000 AFIX 0 C01K 1 0.166565 0.454977 0.271038 11.00000 0.03419 0.02990 = 0.05510 0.00518 0.01236 -0.01310 AFIX 137 H01I 2 0.116366 0.392623 0.277586 11.00000 -1.50000 H01J 2 0.105883 0.497653 0.257377 11.00000 -1.50000 H01K 2 0.214418 0.484038 0.316524 11.00000 -1.50000 AFIX 0 C00L 1 0.747707 0.844958 0.444535 11.00000 0.02388 0.01970 = 0.01975 0.00153 -0.00461 0.00503 AFIX 43 H00L 2 0.801700 0.884777 0.481979 11.00000 -1.20000 AFIX 0 C01L 1 0.187868 0.403113 0.136798 11.00000 0.04996 0.03691 = 0.04727 0.02089 -0.01968 -0.02638 AFIX 137 H01L 2 0.249218 0.395705 0.097331 11.00000 -1.50000 H01M 2 0.129973 0.449641 0.126998 11.00000 -1.50000 H01N 2 0.134453 0.340792 0.140175 11.00000 -1.50000 AFIX 0 C00M 1 0.523553 1.032389 0.224108 11.00000 0.01639 0.01689 = 0.01568 0.00369 -0.00178 0.00063 C01M 1 0.606754 0.621568 0.536518 11.00000 0.08474 0.04668 = 0.03063 0.01741 -0.00315 -0.00998 AFIX 137 H01O 2 0.658753 0.579614 0.506573 11.00000 -1.50000 H01P 2 0.516134 0.612091 0.516304 11.00000 -1.50000 H01Q 2 0.606024 0.605634 0.586171 11.00000 -1.50000 AFIX 0 C00N 1 0.746739 0.871465 0.375495 11.00000 0.02217 0.01721 = 0.02158 0.00357 -0.00218 -0.00210 AFIX 43 H00N 2 0.802188 0.928349 0.367182 11.00000 -1.20000 AFIX 0 C2N 1 0.829258 0.453410 0.372755 11.00000 0.04345 0.04400 = 0.05295 -0.00793 -0.00291 0.00946 AFIX 13 H2N 2 0.874273 0.408707 0.338763 11.00000 -1.20000 AFIX 0 C00O 1 0.666716 1.073663 0.223552 11.00000 0.01456 0.01524 = 0.01750 0.00319 -0.00256 0.00029 C1O 1 0.760678 0.156514 0.538181 11.00000 0.05241 0.06097 = 0.06501 -0.01051 -0.00805 0.00132 AFIX 13 H1O 2 0.762728 0.167754 0.486246 11.00000 -1.20000 AFIX 0 C01P 1 0.583425 0.790227 0.585526 11.00000 0.08483 0.06774 = 0.03951 0.01076 0.02202 0.01761 AFIX 137 H01R 2 0.578740 0.769168 0.633596 11.00000 -1.50000 H01S 2 0.494415 0.782002 0.563277 11.00000 -1.50000 H01T 2 0.622191 0.858264 0.590389 11.00000 -1.50000 AFIX 0 C00Q 1 0.428779 0.589408 0.270012 11.00000 0.01951 0.01815 = 0.02238 0.00664 -0.00188 -0.00338 AFIX 43 H00Q 2 0.412716 0.567150 0.315401 11.00000 -1.20000 AFIX 0 C01Q 1 0.811729 0.741329 0.569889 11.00000 0.06034 0.07447 = 0.04738 0.02873 -0.00479 -0.00417 AFIX 137 H01U 2 0.849157 0.809719 0.577239 11.00000 -1.50000 H01V 2 0.865948 0.705491 0.536540 11.00000 -1.50000 H01W 2 0.810206 0.716379 0.616555 11.00000 -1.50000 AFIX 0 C00R 1 0.517906 0.674834 0.266872 11.00000 0.01668 0.01417 = 0.02062 0.00285 -0.00096 0.00145 C00S 1 0.389402 0.573594 0.140495 11.00000 0.02473 0.01888 = 0.02413 0.00077 -0.00700 -0.00692 AFIX 43 H00S 2 0.347213 0.540879 0.096462 11.00000 -1.20000 AFIX 0 C00T 1 0.371354 0.888069 0.228695 11.00000 0.01449 0.02249 = 0.02579 0.00565 0.00127 -0.00181 AFIX 43 H00T 2 0.354712 0.820607 0.229784 11.00000 -1.20000 AFIX 0 C00U 1 1.033376 0.712717 0.217876 11.00000 0.02678 0.02602 = 0.03457 0.00540 -0.00743 0.01047 AFIX 43 H00U 2 1.083637 0.686138 0.251311 11.00000 -1.20000 AFIX 0 C00V 1 0.595799 0.892440 0.058641 11.00000 0.02641 0.02192 = 0.02075 0.00294 -0.00423 0.00638 AFIX 43 H00V 2 0.518949 0.911769 0.080297 11.00000 -1.20000 AFIX 0 C00W 1 0.798817 0.830650 0.068983 11.00000 0.02346 0.02413 = 0.01927 0.00090 0.00179 0.00285 C00Y 1 0.884661 0.790883 0.118585 11.00000 0.02279 0.02055 = 0.02429 0.00339 0.00006 0.00494 CL1 5 0.896687 0.098565 0.561200 11.00000 0.04115 0.11752 = 0.23775 -0.06031 -0.02677 0.03156 CL02 5 0.611049 0.081410 0.555094 11.00000 0.04078 0.04686 = 0.13339 -0.00410 -0.01886 -0.00273 CL2 5 0.860994 0.426828 0.024192 11.00000 0.07048 0.21285 = 0.04857 -0.01241 0.00132 0.05593 CL03 5 0.767038 0.268530 0.597750 11.00000 0.06875 0.04677 = 0.08553 -0.00647 -0.01257 -0.00778 CL3 5 0.752181 0.529960 0.147661 11.00000 0.08753 0.09935 = 0.16830 -0.07627 0.02105 0.00679 CL04 5 0.672952 0.463956 0.333366 11.00000 0.05539 0.05864 = 0.10770 -0.01386 -0.02544 0.02052 CL4 5 0.590266 0.364443 0.061702 11.00000 0.11284 0.12002 = 0.04980 0.00663 -0.00767 -0.05487 CL05 5 0.929550 0.570105 0.387821 11.00000 0.06548 0.07460 = 0.08044 -0.01211 0.01681 -0.02137 CL06 5 0.806045 0.405865 0.456753 11.00000 0.09844 0.07182 = 0.07914 0.02348 0.01599 0.03859 IR01 6 0.672380 0.851201 0.211504 11.00000 0.01092 0.01103 = 0.01358 0.00360 -0.00198 -0.00149 N00B 4 0.669566 0.819522 0.318567 11.00000 0.01397 0.01471 = 0.01925 0.00279 -0.00195 0.00252 N00C 4 0.501337 0.931559 0.224213 11.00000 0.01324 0.01757 = 0.01764 0.00451 -0.00240 0.00001 N00D 4 0.685618 0.860071 0.100380 11.00000 0.02080 0.00894 = 0.01885 -0.00225 -0.00290 -0.00023 N00E 4 0.542718 0.709470 0.201672 11.00000 0.01982 0.01373 = 0.01353 0.00460 -0.00380 -0.00365 H103 2 0.826018 1.046234 0.139327 11.00000 0.01197 HKLF 4 REM dddd_a.res in P-1 REM R1 = 0.0388 for 7914 Fo > 4sig(Fo) and 0.0451 for all 8615 data REM 569 parameters refined using 750 restraints END WGHT 0.0815 7.0746 REM Highest difference peak 1.376, deepest hole -1.404, 1-sigma level 0.254 Q1 1 0.6669 0.4213 0.3907 11.00000 0.05 1.38 Q2 1 0.7790 0.8039 0.5961 11.00000 0.05 1.29 Q3 1 0.8592 0.1144 0.5135 11.00000 0.05 1.18 Q4 1 0.8346 0.5005 0.0411 11.00000 0.05 1.13 ; _shelx_res_checksum 92859 _shelx_hkl_file ; -1 0 0 1460.65 45.30 1 0 0 1380.96 46.50 2 0 0 2107.99 68.99 -3 0 0 1416.06 46.10 3 0 0 1367.96 49.60 3 0 0 1433.66 48.50 -4 0 0 842.52 28.60 4 0 0 805.22 33.00 -5 0 0 502.45 18.90 5 0 0 522.65 22.70 5 0 0 485.25 24.10 -6 0 0 537.45 21.00 6 0 0 558.44 25.50 6 0 0 563.54 27.50 -7 0 0 136.59 8.10 7 0 0 123.29 14.40 7 0 0 127.79 13.10 8 0 0 231.28 16.40 8 0 0 211.48 17.40 9 0 0 421.26 25.40 9 0 0 392.16 24.20 10 0 0 4.60 6.50 10 0 0 9.20 6.00 11 0 0 315.17 23.70 12 0 0 557.14 33.60 12 -1 0 -1.40 6.30 11 -1 0 490.95 29.90 11 -1 0 535.05 44.00 10 -1 0 475.85 29.50 10 -1 0 465.95 27.60 9 -1 0 3.20 6.50 9 -1 0 5.70 5.30 8 -1 0 491.55 25.40 8 -1 0 428.26 26.90 7 -1 0 583.64 30.70 7 -1 0 578.74 27.50 6 -1 0 10.60 4.10 6 -1 0 15.10 6.50 -6 1 0 9.80 4.00 -6 1 0 9.30 2.20 5 -1 0 2049.20 76.69 5 -1 0 2149.98 74.09 -5 1 0 2130.99 68.79 -5 1 0 2179.88 74.59 3 -1 0 945.51 37.00 3 -1 0 967.40 34.60 -3 1 0 993.10 31.50 2 -1 0 3383.96 105.99 -2 1 0 3457.45 101.39 -2 1 0 2811.62 103.49 1 -1 0 217.48 9.80 0 -1 0 468.75 15.50 0 1 0 450.75 14.90 -1 -1 0 3032.10 95.79 -1 -1 0 3091.89 96.59 1 1 0 3019.90 96.49 1 1 0 2955.30 95.49 -2 -1 0 1550.64 51.69 2 1 0 1535.45 51.89 2 1 0 1637.54 52.69 -3 -1 0 1331.57 44.20 3 1 0 1287.37 45.50 -4 -1 0 998.70 34.50 4 1 0 951.30 36.60 -5 -1 0 9.40 2.90 5 1 0 18.70 5.40 5 1 0 18.80 4.80 -6 -1 0 480.15 20.00 6 1 0 502.65 24.20 6 1 0 488.35 23.40 8 1 0 135.19 14.20 8 1 0 154.88 15.70 9 1 0 569.54 30.00 9 1 0 630.14 31.70 10 1 0 154.18 17.50 11 1 0 8.70 7.30 12 1 0 245.98 25.20 13 -2 0 267.77 27.20 12 -2 0 182.68 20.70 11 -2 0 91.99 15.50 11 -2 0 69.59 13.50 10 -2 0 725.43 39.80 10 -2 0 773.12 37.50 9 -2 0 448.16 25.20 9 -2 0 427.46 28.20 8 -2 0 25.70 6.80 8 -2 0 32.80 10.40 7 -2 0 1251.87 48.90 7 -2 0 1190.08 52.69 -7 2 0 1261.97 49.70 6 -2 0 383.56 19.10 6 -2 0 367.86 22.90 -6 2 0 345.17 19.10 5 -2 0 742.73 29.50 5 -2 0 686.03 33.00 -5 2 0 729.63 30.00 3 -2 0 629.94 27.40 2 -2 0 2626.24 90.99 -2 2 0 2805.72 88.49 1 -2 0 2417.96 76.39 1 -2 0 2352.46 78.89 0 -2 0 89.39 5.60 0 -2 0 78.69 4.80 0 2 0 101.89 4.40 0 2 0 88.69 3.90 -1 -2 0 2357.56 77.59 1 2 0 2415.66 76.79 -2 -2 0 1569.04 52.49 2 2 0 1543.95 50.19 -3 -2 0 24.80 3.80 3 2 0 38.80 5.00 3 2 0 30.30 4.00 -4 -2 0 207.18 10.70 4 2 0 205.38 11.00 4 2 0 217.18 11.90 5 2 0 622.84 26.60 -6 -2 0 41.00 6.00 6 2 0 44.80 7.20 -7 -2 0 1226.78 45.30 7 2 0 1227.18 47.50 -8 -2 0 451.85 21.80 8 2 0 508.15 26.40 8 2 0 500.05 24.50 9 2 0 4.00 5.40 10 2 0 674.83 35.50 11 2 0 401.76 26.80 12 2 0 7.60 9.10 13 -3 0 7.30 8.40 12 -3 0 319.07 24.50 12 -3 0 291.97 25.80 11 -3 0 79.09 13.80 11 -3 0 112.89 17.20 10 -3 0 109.69 14.50 10 -3 0 118.09 17.60 9 -3 0 595.94 35.10 9 -3 0 600.04 30.60 -9 3 0 580.94 31.50 8 -3 0 294.37 18.80 8 -3 0 271.77 22.20 -8 3 0 301.67 19.70 7 -3 0 130.59 17.00 7 -3 0 147.29 11.60 -7 3 0 120.89 12.90 6 -3 0 886.71 42.00 6 -3 0 941.11 37.40 -6 3 0 948.21 38.40 5 -3 0 1466.85 59.09 -5 3 0 1523.65 54.99 4 -3 0 1486.45 59.09 -4 3 0 1623.24 55.49 -3 3 0 6390.76 205.08 -2 3 0 3538.25 114.09 1 -3 0 172.18 10.60 1 -3 0 172.68 8.30 -1 3 0 204.38 7.50 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94.79 14.60 -6 5 0 136.59 11.40 5 -5 0 1433.06 59.09 -5 5 0 1470.85 53.29 -5 5 0 1406.26 47.80 3 -5 0 21.10 7.10 -3 5 0 16.00 3.50 2 -5 0 1.60 2.60 1 -5 0 1226.18 42.40 1 -5 0 1141.69 44.00 -1 5 0 1216.18 40.70 -1 5 0 1166.28 39.70 0 -5 0 110.59 7.70 0 -5 0 114.89 8.10 0 5 0 101.49 5.60 0 5 0 112.09 6.50 -1 -5 0 4216.48 133.89 1 5 0 4163.88 134.39 -2 -5 0 1966.80 68.39 2 5 0 1973.00 64.79 2 5 0 1946.01 65.79 -3 -5 0 413.96 19.50 3 5 0 385.26 17.50 -4 -5 0 980.50 39.00 4 5 0 1013.50 38.20 -5 -5 0 929.91 37.60 5 5 0 910.71 36.90 -6 -5 0 6.10 4.30 6 5 0 16.50 5.80 -7 -5 0 997.60 41.60 7 5 0 1015.30 42.60 -8 -5 0 799.12 35.60 8 5 0 802.02 37.10 9 5 0 17.60 7.40 10 5 0 450.75 28.30 11 5 0 150.58 19.50 12 -6 0 175.18 24.20 12 -6 0 170.18 20.10 11 -6 0 36.40 9.80 11 -6 0 29.00 13.20 -11 6 0 25.80 9.40 10 -6 0 199.78 24.50 10 -6 0 199.88 19.80 -10 6 0 187.18 19.60 9 -6 0 569.04 30.30 9 -6 0 647.34 39.10 -9 6 0 617.74 32.50 8 -6 0 88.39 12.00 8 -6 0 101.89 16.70 -8 6 0 102.49 13.10 7 -6 0 301.17 24.70 -7 6 0 326.77 19.60 6 -6 0 1629.14 68.59 -6 6 0 1640.24 61.29 4 -6 0 29.00 8.50 -4 6 0 29.10 5.20 3 -6 0 1310.77 52.89 -3 6 0 1331.97 47.20 2 -6 0 0.50 4.60 -2 6 0 5.10 2.50 -2 6 0 13.00 2.70 1 -6 0 1674.83 58.39 1 -6 0 1703.83 56.59 -1 6 0 1564.14 54.09 -1 6 0 1478.35 52.89 0 -6 0 21.50 4.70 0 -6 0 22.90 4.60 0 6 0 25.30 3.20 0 6 0 30.80 4.00 -1 -6 0 38.50 6.00 -1 -6 0 40.40 4.40 1 6 0 34.50 4.10 1 6 0 39.40 4.50 -2 -6 0 1871.71 60.89 -2 -6 0 1930.51 67.99 2 6 0 1888.21 63.49 2 6 0 1969.00 64.69 -3 -6 0 590.14 26.30 3 6 0 589.14 24.00 3 6 0 571.94 22.50 -4 -6 0 224.88 14.40 4 6 0 213.78 13.00 -5 -6 0 590.34 28.30 5 6 0 635.94 27.50 -6 -6 0 560.04 27.60 6 6 0 565.94 26.80 -7 -6 0 111.39 13.00 7 6 0 135.59 14.10 -8 -6 0 402.76 23.50 8 6 0 445.86 25.20 9 6 0 130.09 15.70 10 6 0 22.30 9.00 11 6 0 453.95 29.80 12 -7 0 140.29 18.80 12 -7 0 184.08 25.30 -12 7 0 143.19 20.20 11 -7 0 273.87 21.60 11 -7 0 292.87 31.10 -11 7 0 288.77 23.50 10 -7 0 13.20 7.40 10 -7 0 17.50 12.00 -10 7 0 5.30 6.40 9 -7 0 380.86 29.80 9 -7 0 361.86 22.60 -9 7 0 368.76 23.70 8 -7 0 709.63 41.00 8 -7 0 731.83 33.10 -8 7 0 661.53 33.50 7 -7 0 18.40 11.00 -7 7 0 23.20 6.70 5 -7 0 297.87 22.70 -5 7 0 321.87 17.60 4 -7 0 30.00 9.10 -4 7 0 27.40 5.60 3 -7 0 424.26 24.50 -3 7 0 411.76 19.00 2 -7 0 674.13 31.90 -2 7 0 751.62 27.80 -2 7 0 683.03 25.80 1 -7 0 81.59 8.60 -1 7 0 66.99 5.20 -1 7 0 84.39 6.60 0 -7 0 2040.20 69.99 0 -7 0 2061.69 71.49 0 7 0 2128.29 67.89 0 7 0 1866.91 66.39 -1 -7 0 286.77 16.00 -1 -7 0 264.77 12.30 1 7 0 279.27 12.40 1 7 0 272.17 12.80 -2 -7 0 1055.29 34.40 -2 -7 0 991.40 41.30 2 7 0 1058.59 36.90 2 7 0 1067.49 37.70 -3 -7 0 1517.05 56.59 3 7 0 1484.05 51.19 3 7 0 1445.56 52.39 -4 -7 0 18.80 6.10 4 7 0 23.90 5.40 -5 -7 0 209.38 14.90 5 7 0 179.88 13.20 -6 -7 0 498.45 26.40 6 7 0 500.35 25.10 -7 -7 0 80.09 11.40 7 7 0 76.59 10.80 8 7 0 254.57 18.50 9 7 0 432.96 26.70 10 7 0 147.09 18.30 11 7 0 112.59 17.30 12 -8 0 5.30 7.10 12 -8 0 9.40 10.30 -12 8 0 -0.80 7.50 11 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31.30 7 8 0 627.64 30.30 8 8 0 107.19 13.60 9 8 0 465.75 28.00 10 8 0 305.77 23.50 12 -9 0 134.09 24.00 12 -9 0 98.99 15.80 -12 9 0 158.58 21.10 11 -9 0 -4.10 5.80 11 -9 0 7.80 11.20 -11 9 0 2.20 6.10 10 -9 0 307.07 32.70 10 -9 0 284.67 20.80 -10 9 0 286.87 22.40 9 -9 0 292.37 19.90 9 -9 0 263.07 30.20 -9 9 0 279.77 21.10 8 -9 0 15.80 11.50 -8 9 0 9.60 6.50 7 -9 0 311.77 27.00 -7 9 0 316.47 20.40 6 -9 0 297.57 28.70 -6 9 0 279.17 18.20 5 -9 0 115.19 16.90 -5 9 0 95.99 11.10 4 -9 0 575.34 32.60 -4 9 0 539.15 25.70 3 -9 0 512.45 29.30 -3 9 0 523.85 24.00 2 -9 0 59.19 10.70 -2 9 0 48.50 7.20 -2 9 0 51.99 6.10 1 -9 0 1572.84 58.69 1 -9 0 1611.74 59.49 -1 9 0 1570.44 55.39 -1 9 0 1515.25 53.49 0 -9 0 578.64 27.20 0 9 0 557.04 22.90 0 9 0 551.44 21.70 -1 -9 0 610.94 29.30 -1 -9 0 623.04 24.30 1 9 0 602.54 25.00 1 9 0 628.74 24.00 2 9 0 1200.88 43.20 2 9 0 1211.18 43.60 -3 -9 0 76.59 11.50 3 9 0 86.39 8.20 3 9 0 79.69 8.40 -4 -9 0 780.92 36.20 4 9 0 737.43 31.10 4 9 0 745.93 29.70 -5 -9 0 485.25 27.80 5 9 0 533.55 23.30 5 9 0 520.15 24.90 -6 -9 0 66.09 11.10 6 9 0 68.59 9.90 6 9 0 81.39 9.60 7 9 0 123.59 14.10 8 9 0 511.95 28.10 9 9 0 40.40 9.60 10 9 0 256.27 21.10 11 -10 0 130.19 23.40 11 -10 0 115.89 16.30 -11 10 0 89.29 15.60 10 -10 0 44.40 16.40 10 -10 0 42.40 10.00 -10 10 0 70.79 13.30 9 -10 0 309.27 32.20 -9 10 0 249.58 20.50 8 -10 0 211.68 27.00 -8 10 0 231.38 18.60 7 -10 0 46.30 12.60 -7 10 0 23.70 7.40 6 -10 0 989.10 49.20 -6 10 0 887.41 40.30 5 -10 0 711.23 39.30 -5 10 0 683.13 32.00 4 -10 0 264.17 22.30 -4 10 0 277.37 17.30 3 -10 0 1183.78 52.49 -3 10 0 1246.98 47.50 2 -10 0 429.26 24.80 -2 10 0 376.46 18.00 -2 10 0 461.55 21.40 1 -10 0 491.75 25.00 -1 10 0 457.75 19.90 -1 10 0 499.65 22.20 0 -10 0 1137.09 44.90 0 -10 0 1129.99 47.90 0 10 0 1264.37 43.70 0 10 0 1196.58 42.00 -1 -10 0 6.70 5.20 -1 -10 0 6.80 3.20 1 10 0 16.30 4.20 1 10 0 15.00 4.70 -2 -10 0 324.27 21.90 2 10 0 471.75 19.00 2 10 0 418.76 19.40 -3 -10 0 891.21 42.40 3 10 0 969.20 36.60 3 10 0 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17.90 3 11 0 159.28 11.30 3 11 0 172.88 11.90 -4 -11 0 587.84 32.90 4 11 0 627.94 26.80 4 11 0 622.24 27.30 -5 -11 0 12.30 6.80 5 11 0 14.90 5.20 5 11 0 14.70 6.10 6 11 0 372.16 21.40 6 11 0 349.57 19.50 7 11 0 390.06 23.60 7 11 0 460.55 23.40 8 11 0 7.50 6.50 8 11 0 8.20 7.80 10 -12 0 226.08 30.40 -10 12 0 187.38 22.20 9 -12 0 50.19 14.80 -9 12 0 46.30 11.60 8 -12 0 156.28 24.20 -8 12 0 149.19 18.70 7 -12 0 416.36 31.80 -7 12 0 412.36 26.00 6 -12 0 102.29 17.50 -6 12 0 108.29 14.40 5 -12 0 344.07 25.80 -5 12 0 272.07 19.90 4 -12 0 428.56 28.50 -4 12 0 422.86 24.10 3 -12 0 51.69 11.40 -3 12 0 55.49 9.90 2 -12 0 284.17 19.80 -2 12 0 249.58 14.10 -2 12 0 240.28 16.60 1 -12 0 471.55 25.40 -1 12 0 492.35 24.00 -1 12 0 515.65 21.60 0 12 0 115.49 9.00 0 12 0 128.79 11.80 1 12 0 334.77 17.40 1 12 0 342.07 16.20 2 12 0 428.56 21.20 2 12 0 457.15 20.20 3 12 0 11.50 5.00 3 12 0 7.90 5.00 4 12 0 289.07 16.90 4 12 0 269.27 16.30 5 12 0 245.78 15.80 5 12 0 231.28 15.90 6 12 0 6.00 5.60 6 12 0 3.90 6.50 7 12 0 193.78 15.30 7 12 0 193.38 17.90 8 12 0 273.97 18.80 8 12 0 243.98 20.00 10 -13 0 109.69 21.40 -10 13 0 113.39 18.10 9 -13 0 243.98 30.60 -9 13 0 218.08 23.90 8 -13 0 138.29 22.20 -8 13 0 88.89 14.80 7 -13 0 186.28 24.40 -7 13 0 225.38 22.30 6 -13 0 805.52 46.00 -6 13 0 835.82 40.50 5 -13 0 17.10 9.70 -5 13 0 28.40 8.40 4 -13 0 221.68 23.30 -4 13 0 242.38 18.40 3 -13 0 577.94 32.40 -3 13 0 570.34 29.30 2 -13 0 45.40 9.70 -2 13 0 55.09 7.50 -2 13 0 46.60 9.20 1 -13 0 674.33 31.90 -1 13 0 657.43 30.00 -1 13 0 637.14 26.80 0 13 0 580.54 26.70 0 13 0 601.14 24.70 1 13 0 1.20 4.40 1 13 0 8.10 4.20 2 13 0 490.15 21.90 2 13 0 490.85 23.30 3 13 0 356.66 19.80 3 13 0 361.76 18.30 4 13 0 4.10 5.40 4 13 0 2.40 5.20 5 13 0 271.67 17.60 5 13 0 262.37 17.20 6 13 0 211.58 16.80 6 13 0 254.87 17.40 7 13 0 1.90 6.40 7 13 0 1.40 6.70 9 -14 0 86.09 19.10 -9 14 0 74.89 14.90 8 -14 0 331.37 34.70 -8 14 0 273.57 26.70 7 -14 0 31.80 12.60 -7 14 0 10.00 7.80 6 -14 0 129.49 20.40 -6 14 0 113.69 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22.00 4 10 -4 477.85 21.80 3 10 -4 62.79 7.20 3 10 -4 50.59 7.20 2 10 -4 772.62 28.60 2 10 -4 739.73 30.80 1 10 -4 86.99 6.30 1 10 -4 72.39 8.10 -1 -10 4 84.19 6.70 0 10 -4 370.66 18.00 0 10 -4 372.16 14.50 0 -10 4 321.57 16.50 -1 10 -4 614.04 27.50 -1 10 -4 645.84 23.10 1 -10 4 633.84 27.40 -2 10 -4 152.58 13.00 2 -10 4 172.28 12.80 -3 10 -4 132.19 13.60 3 -10 4 89.19 11.30 -4 10 -4 994.20 43.00 4 -10 4 1059.19 45.10 -5 10 -4 5.00 4.80 5 -10 4 19.10 8.00 -6 10 -4 192.08 18.10 6 -10 4 138.69 17.10 -7 10 -4 382.86 24.50 7 -10 4 383.46 26.30 -8 10 -4 10.70 7.30 8 -10 4 34.90 11.20 -9 10 -4 91.39 14.50 9 -10 4 122.29 18.00 -10 10 -4 243.78 24.10 10 -10 4 239.88 26.50 -11 10 -4 8.00 7.90 11 -10 4 6.20 9.30 10 9 -4 281.27 22.00 9 9 -4 322.37 20.20 9 9 -4 289.27 21.50 8 9 -4 46.90 8.50 8 9 -4 36.40 9.10 7 9 -4 657.53 29.80 7 9 -4 639.04 31.30 6 9 -4 281.67 17.50 6 9 -4 257.17 15.80 5 9 -4 335.07 17.70 5 9 -4 377.46 19.40 4 9 -4 1015.00 39.50 4 9 -4 1109.49 40.90 3 9 -4 77.59 8.10 2 9 -4 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36.30 9 -7 4 610.34 29.70 -10 7 -4 288.97 23.20 10 -7 4 365.56 26.30 10 -7 4 328.37 21.10 -11 7 -4 66.49 13.60 11 -7 4 79.89 12.80 11 -7 4 113.89 17.50 -12 7 -4 178.78 23.50 12 -7 4 191.88 23.40 12 -7 4 189.38 28.00 11 6 -4 89.09 16.10 10 6 -4 488.35 30.00 9 6 -4 78.49 13.30 8 6 -4 110.09 14.40 7 6 -4 515.75 26.50 6 6 -4 169.58 13.00 5 6 -4 197.38 11.80 5 6 -4 184.18 12.90 4 6 -4 727.93 28.60 4 6 -4 708.03 27.70 4 6 -4 716.23 29.40 3 6 -4 108.99 7.90 3 6 -4 105.89 7.10 2 6 -4 485.75 19.10 2 6 -4 482.65 19.30 1 6 -4 2615.24 84.99 1 6 -4 2560.44 83.09 -1 -6 4 2513.25 83.89 0 6 -4 583.24 20.00 0 6 -4 604.84 22.70 0 -6 4 561.54 22.50 -1 6 -4 1197.18 41.70 -1 6 -4 1208.68 37.90 1 -6 4 1093.49 42.10 -2 6 -4 944.61 34.90 2 -6 4 923.21 36.20 -3 6 -4 10.40 4.00 3 -6 4 5.80 3.60 -4 6 -4 189.48 12.60 4 -6 4 243.68 11.00 -5 6 -4 338.17 18.30 -6 6 -4 16.50 4.40 6 -6 4 12.20 4.20 6 -6 4 13.70 7.10 -7 6 -4 122.29 13.60 7 -6 4 148.09 11.10 7 -6 4 146.99 16.80 -8 6 -4 305.57 20.40 8 -6 4 269.17 20.90 8 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-20 496.25 36.90 2 4 20 444.16 24.20 -3 -4 -20 203.98 28.20 3 4 20 240.88 16.80 -4 -4 -20 47.20 15.50 4 4 20 34.50 8.60 5 -5 -20 121.29 26.20 4 -5 -20 -4.50 12.10 4 -5 -20 22.20 10.80 3 -5 -20 188.18 23.70 3 -5 -20 140.39 28.90 2 -5 -20 192.58 31.80 2 -5 -20 209.48 26.20 1 -5 -20 30.00 12.40 1 -5 -20 26.40 15.90 0 -5 -20 403.06 32.70 0 -5 -20 392.36 43.70 0 5 20 401.36 23.60 -1 -5 -20 87.79 21.30 -1 -5 -20 67.99 16.40 1 5 20 59.39 10.00 -2 -5 -20 60.69 18.60 -2 -5 -20 106.79 20.10 2 5 20 48.30 9.50 -3 -5 -20 311.67 34.40 3 5 20 362.16 21.50 4 -6 -20 156.38 21.80 4 -6 -20 167.08 30.80 3 -6 -20 80.89 17.10 3 -6 -20 48.60 18.80 2 -6 -20 328.47 29.00 2 -6 -20 322.07 42.00 1 -6 -20 55.79 15.80 1 -6 -20 78.29 21.10 0 -6 -20 78.79 21.10 0 -6 -20 67.79 15.80 0 6 20 90.59 13.00 -1 -6 -20 255.97 34.80 -1 -6 -20 316.67 34.00 1 6 20 326.07 20.70 -2 -6 -20 59.89 17.40 -2 -6 -20 33.20 17.10 2 6 20 53.99 9.80 3 -7 -20 41.50 18.90 3 -7 -20 51.49 15.00 2 -7 -20 67.09 20.10 2 -7 -20 81.59 17.50 1 -7 -20 199.38 26.40 1 -7 -20 181.98 31.80 -1 7 20 217.18 20.60 0 -7 -20 103.09 23.10 0 -7 -20 108.19 20.40 0 7 20 102.19 13.50 0 10 -21 200.08 29.80 -1 10 -21 138.09 25.00 -2 10 -21 7.80 12.30 2 9 -21 165.38 26.80 1 9 -21 195.68 29.70 0 9 -21 13.80 13.10 -1 9 -21 191.48 29.30 -2 9 -21 78.99 19.50 -3 9 -21 74.39 19.90 3 8 -21 226.38 31.90 2 8 -21 4.60 11.00 1 8 -21 274.37 34.80 0 8 -21 118.99 22.50 -1 8 -21 3.40 9.70 -2 8 -21 215.88 29.60 -3 8 -21 34.80 14.70 -4 8 -21 21.70 13.90 4 7 -21 6.60 10.80 3 7 -21 359.16 38.20 2 7 -21 108.29 21.70 1 7 -21 117.79 23.20 0 7 -21 296.87 34.60 -1 7 -21 26.00 14.00 -2 7 -21 60.29 17.60 -3 7 -21 207.28 29.60 -4 7 -21 89.29 20.40 -5 7 -21 54.49 17.40 4 6 -21 99.29 20.20 3 6 -21 81.99 19.80 2 6 -21 280.57 33.50 1 6 -21 98.89 20.70 0 6 -21 57.79 16.40 -1 6 -21 173.48 25.90 -2 6 -21 55.19 15.60 -3 6 -21 163.78 25.50 -4 6 -21 234.58 31.10 -5 6 -21 103.09 21.20 5 5 -21 46.90 15.90 5 5 -21 51.69 19.00 4 5 -21 153.38 24.40 3 5 -21 43.30 15.40 2 5 -21 47.80 16.10 1 5 -21 312.57 35.10 0 5 -21 19.70 11.60 -1 5 -21 114.19 20.50 -2 5 -21 201.38 27.10 -3 5 -21 121.59 22.70 -4 5 -21 193.68 28.20 -5 5 -21 170.18 25.10 5 4 -21 26.20 12.30 5 4 -21 6.90 13.90 4 4 -21 131.49 22.90 3 4 -21 374.16 31.70 2 4 -21 43.60 14.10 1 4 -21 72.89 16.80 0 4 -21 294.37 33.20 -1 4 -21 12.60 11.10 -2 4 -21 165.78 25.30 -3 4 -21 67.19 17.90 -4 4 -21 -5.40 9.40 -5 4 -21 106.69 21.50 5 3 -21 160.48 23.40 5 3 -21 182.18 32.40 4 3 -21 26.50 12.50 4 3 -21 36.50 16.10 3 3 -21 89.09 17.90 2 3 -21 185.18 24.90 1 3 -21 -1.10 8.10 0 3 -21 180.68 26.00 -1 3 -21 286.07 32.90 -2 3 -21 2.50 8.50 -3 3 -21 189.88 26.40 -4 3 -21 137.39 23.30 -5 3 -21 1.20 10.70 6 2 -21 -9.10 12.70 5 2 -21 127.09 21.40 5 2 -21 118.29 26.70 4 2 -21 214.88 34.30 4 2 -21 163.28 23.60 3 2 -21 -1.20 10.10 2 2 -21 214.88 27.70 1 2 -21 272.77 30.00 0 2 -21 -4.40 8.60 -1 2 -21 214.38 27.80 -2 2 -21 115.79 20.20 -3 2 -21 3.30 9.60 -4 2 -21 192.48 27.40 -5 2 -21 195.28 26.40 6 1 -21 150.88 29.80 5 1 -21 11.50 14.50 5 1 -21 -0.80 9.10 4 1 -21 150.48 22.50 4 1 -21 138.19 26.80 3 1 -21 203.98 26.00 3 1 -21 204.48 31.20 2 1 -21 2.50 8.70 1 1 -21 241.78 29.00 0 1 -21 279.27 30.70 -1 1 -21 -3.50 9.40 -2 1 -21 373.56 31.70 -3 1 -21 303.47 32.40 -4 1 -21 26.40 13.60 -5 1 -21 287.47 33.70 6 0 -21 152.58 32.20 5 0 -21 120.89 20.00 5 0 -21 120.79 26.20 4 0 -21 8.90 10.00 4 0 -21 9.60 12.60 3 0 -21 323.47 28.00 3 0 -21 186.58 30.40 2 0 -21 300.27 27.00 1 0 -21 1.40 8.90 0 0 -21 329.27 34.10 -1 0 -21 167.08 24.30 -2 0 -21 12.20 11.60 -3 0 -21 111.39 19.90 -4 0 -21 74.79 19.00 -5 0 -21 34.50 14.20 5 -1 -21 177.98 31.20 5 -1 -21 204.78 24.80 4 -1 -21 150.88 28.70 4 -1 -21 207.98 25.50 3 -1 -21 8.10 10.30 3 -1 -21 5.00 12.00 2 -1 -21 229.38 26.80 2 -1 -21 234.08 33.40 1 -1 -21 49.40 15.00 0 -1 -21 10.50 9.90 -1 -1 -21 282.07 32.40 1 1 21 292.27 21.50 -2 -1 -21 205.58 27.90 -3 -1 -21 61.49 16.60 -4 -1 -21 294.47 33.50 5 -2 -21 8.30 9.70 5 -2 -21 2.90 11.60 4 -2 -21 166.58 23.00 4 -2 -21 168.78 31.50 3 -2 -21 147.19 22.10 3 -2 -21 151.88 28.80 2 -2 -21 17.10 11.70 2 -2 -21 -0.90 10.70 1 -2 -21 306.67 37.50 1 -2 -21 353.16 30.30 0 -2 -21 103.49 19.70 -1 -2 -21 13.60 10.60 1 2 21 18.30 6.70 -2 -2 -21 213.28 27.90 2 2 21 225.58 15.90 -3 -2 -21 146.69 23.90 3 2 21 116.99 13.80 -4 -2 -21 97.19 20.20 5 -3 -21 95.39 25.00 4 -3 -21 74.99 21.60 4 -3 -21 29.00 12.30 3 -3 -21 195.78 32.20 3 -3 -21 274.47 29.70 2 -3 -21 45.70 14.60 2 -3 -21 28.40 15.60 1 -3 -21 30.40 15.30 1 -3 -21 23.20 12.20 0 -3 -21 239.48 29.50 -1 -3 -21 32.80 14.30 1 3 21 47.50 9.10 -2 -3 -21 205.88 27.20 2 3 21 147.09 14.80 -3 -3 -21 382.66 38.30 3 3 21 291.67 18.80 4 -4 -21 11.90 10.10 4 -4 -21 23.90 15.50 3 -4 -21 35.10 18.10 3 -4 -21 70.89 16.30 2 -4 -21 252.57 36.60 2 -4 -21 282.37 30.90 1 -4 -21 73.09 21.90 1 -4 -21 91.39 19.10 0 -4 -21 66.39 17.50 0 -4 -21 43.40 16.70 0 4 21 86.39 12.30 -1 -4 -21 277.47 36.80 -1 -4 -21 381.56 32.60 1 4 21 379.86 22.20 -2 -4 -21 180.48 26.40 2 4 21 132.19 14.80 3 4 21 160.58 15.40 3 -5 -21 25.90 16.10 3 -5 -21 49.70 15.10 2 -5 -21 39.30 14.00 2 -5 -21 57.39 19.30 1 -5 -21 260.57 29.50 1 -5 -21 230.78 34.60 0 -5 -21 22.40 12.30 0 -5 -21 11.70 13.20 0 5 21 17.80 7.70 -1 -5 -21 205.28 27.80 -1 -5 -21 126.69 25.70 1 5 21 140.59 15.50 1 -6 -21 154.28 29.80 1 8 -22 80.69 20.90 0 8 -22 117.49 23.20 -1 8 -22 191.78 29.30 -2 8 -22 1.20 9.80 2 7 -22 117.79 23.60 1 7 -22 213.48 30.70 0 7 -22 20.60 14.50 -1 7 -22 96.89 22.00 -2 7 -22 132.49 23.50 -3 7 -22 15.10 13.90 3 6 -22 252.97 32.00 2 6 -22 45.30 15.50 1 6 -22 146.29 25.00 0 6 -22 245.58 31.00 -1 6 -22 11.80 11.50 -2 6 -22 94.09 21.10 -3 6 -22 193.18 28.40 4 5 -22 1.60 11.10 3 5 -22 65.19 16.50 2 5 -22 234.68 30.40 1 5 -22 8.40 12.70 0 5 -22 142.89 23.80 -1 5 -22 164.88 25.40 -2 5 -22 20.80 14.30 -3 5 -22 269.17 33.50 -4 5 -22 301.87 35.80 4 4 -22 162.68 25.10 3 4 -22 26.60 13.20 2 4 -22 185.08 26.60 1 4 -22 224.78 28.80 0 4 -22 7.10 10.40 -1 4 -22 206.18 27.80 -2 4 -22 175.48 27.50 -3 4 -22 6.30 10.90 -4 4 -22 249.28 32.30 4 3 -22 123.29 28.20 4 3 -22 110.49 20.90 3 3 -22 118.19 20.80 2 3 -22 -5.30 8.40 1 3 -22 186.78 27.80 0 3 -22 300.67 34.20 -1 3 -22 4.80 11.40 -2 3 -22 84.49 18.60 -3 3 -22 59.49 16.80 -4 3 -22 -9.20 10.10 4 2 -22 9.80 12.40 4 2 -22 -0.80 9.50 3 2 -22 112.09 20.60 2 2 -22 107.49 20.60 1 2 -22 4.50 11.20 0 2 -22 148.09 24.90 -1 2 -22 163.58 25.80 -2 2 -22 11.20 11.90 -3 2 -22 84.69 19.90 -4 2 -22 103.89 20.50 4 1 -22 116.89 26.50 4 1 -22 90.19 18.80 3 1 -22 1.30 10.10 3 1 -22 6.60 13.60 2 1 -22 203.68 26.70 1 1 -22 166.58 24.90 0 1 -22 135.99 23.20 -1 1 -22 410.16 35.30 -2 1 -22 57.19 17.30 -3 1 -22 51.19 15.90 -4 1 -22 199.68 29.00 4 0 -22 374.86 31.10 4 0 -22 278.27 38.60 3 0 -22 70.29 17.00 3 0 -22 87.19 22.70 2 0 -22 53.29 16.10 1 0 -22 138.89 22.00 0 0 -22 -2.80 9.00 -1 0 -22 108.79 21.60 -2 0 -22 244.98 31.70 -3 0 -22 33.70 13.90 4 -1 -22 31.10 13.20 4 -1 -22 33.00 17.50 3 -1 -22 187.08 25.50 3 -1 -22 198.88 32.80 2 -1 -22 80.79 18.20 2 -1 -22 15.00 12.90 1 -1 -22 162.48 25.00 0 -1 -22 158.98 24.40 -1 -1 -22 9.60 12.00 -2 -1 -22 96.99 21.20 -3 -1 -22 127.39 22.50 4 -2 -22 54.19 20.20 4 -2 -22 53.49 15.60 3 -2 -22 63.89 16.40 3 -2 -22 107.99 26.30 2 -2 -22 240.78 35.00 2 -2 -22 289.77 32.10 1 -2 -22 61.99 19.90 1 -2 -22 45.10 14.70 0 -2 -22 36.40 15.30 -1 -2 -22 194.28 27.40 1 2 22 190.08 18.90 -2 -2 -22 7.30 11.50 3 -3 -22 8.80 14.40 3 -3 -22 4.70 10.00 2 -3 -22 85.99 18.40 2 -3 -22 78.69 21.70 1 -3 -22 208.18 32.30 1 -3 -22 177.08 24.70 0 -3 -22 15.70 13.70 0 -3 -22 26.70 13.30 -1 -3 -22 72.89 18.20 1 3 22 111.19 13.30 2 -4 -22 12.10 15.30 2 -4 -22 6.10 10.20 1 -4 -22 73.59 21.10 1 -4 -22 92.89 20.10 0 -4 -22 128.99 27.00 0 -4 -22 180.18 26.20 1 6 -23 140.59 24.80 0 6 -23 8.30 11.10 -1 6 -23 137.89 24.50 2 5 -23 -12.70 9.30 1 5 -23 161.98 25.90 0 5 -23 125.29 23.60 -1 5 -23 27.10 16.00 -2 5 -23 328.77 37.40 2 4 -23 148.99 25.20 1 4 -23 -11.50 9.10 0 4 -23 268.97 33.20 -1 4 -23 74.69 20.20 -2 4 -23 21.80 13.20 2 3 -23 151.78 25.10 1 3 -23 122.69 22.20 0 3 -23 16.60 12.00 -1 3 -23 341.67 36.80 -2 3 -23 42.10 15.80 3 2 -23 83.39 19.90 2 2 -23 14.00 13.00 1 2 -23 216.98 29.40 0 2 -23 197.58 28.70 -1 2 -23 17.20 13.10 -2 2 -23 239.08 33.00 3 1 -23 169.08 25.60 3 1 -23 155.78 30.30 2 1 -23 111.29 21.00 1 1 -23 26.50 14.20 0 1 -23 318.47 35.60 -1 1 -23 47.90 15.60 -2 1 -23 32.30 14.20 2 0 -23 132.89 28.40 2 0 -23 184.18 27.40 1 0 -23 28.30 13.90 0 0 -23 70.09 18.60 -1 0 -23 202.08 28.80 2 -1 -23 63.59 17.00 2 -1 -23 78.49 22.30 1 -1 -23 115.69 20.70 0 -1 -23 -5.20 10.60 -1 -1 -23 87.79 20.80 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 30193 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group B1 B 0.7588(7) 1.0856(5) 0.3058(4) 0.0180(15) Uani 1 1 d . . . . . H1 H 0.723507 1.063716 0.358758 0.022 Uiso 1 1 calc R U . . . C3 C 0.6697(8) 0.7294(5) 0.5373(4) 0.0280(14) Uani 1 1 d . U . . . B3 B 0.9710(7) 1.1722(5) 0.2214(5) 0.0239(17) Uani 1 1 d . . . . . H3 H 1.076076 1.207011 0.218669 0.029 Uiso 1 1 calc R U . . . B4 B 0.7097(7) 1.1904(5) 0.2743(4) 0.0178(15) Uani 1 1 d . . . . . H4 H 0.640533 1.234382 0.304848 0.021 Uiso 1 1 calc R U . . . B5 B 0.8588(8) 1.1571(6) 0.1437(5) 0.0242(17) Uani 1 1 d . . . . . H5 H 0.859145 1.156182 0.083274 0.029 Uiso 1 1 calc R U . . . B6 B 0.8787(8) 1.1910(5) 0.3033(5) 0.0245(17) Uani 1 1 d . . . . . H6 H 0.924543 1.236095 0.354182 0.029 Uiso 1 1 calc R U . . . B7 B 0.8433(8) 1.2435(5) 0.2243(5) 0.0247(17) Uani 1 1 d . . . . . H7 H 0.863144 1.323505 0.224136 0.030 Uiso 1 1 calc R U . . . B8 B 0.7742(7) 0.9961(5) 0.2246(4) 0.0141(14) Uani 1 1 d . . . . . B9 B 0.9227(7) 1.0492(5) 0.1750(4) 0.0202(15) Uani 1 1 d . . . . . H9 H 0.964257 0.998609 0.132800 0.024 Uiso 1 1 calc R U . . . B10 B 0.9184(7) 1.0687(5) 0.2743(4) 0.0186(15) Uani 1 1 d . . . . . H10 H 0.986936 1.034238 0.306856 0.022 Uiso 1 1 calc R U . . . C011 C 0.7130(6) 1.1620(4) 0.1792(4) 0.0179(12) Uani 1 1 d . U . . . H011 H 0.641119 1.159425 0.132443 0.022 Uiso 1 1 calc R U . . . C012 C 0.2673(7) 0.4400(5) 0.2097(4) 0.0253(14) Uani 1 1 d . U . . . C013 C 0.9221(7) 0.7514(5) 0.2409(4) 0.0237(12) Uani 1 1 d . U . . . H013 H 0.898115 0.751003 0.289955 0.028 Uiso 1 1 calc R U . . . C014 C 0.2875(7) 1.0389(5) 0.2301(4) 0.0231(13) Uani 1 1 d . U . . . H014 H 0.216499 1.075337 0.231755 0.028 Uiso 1 1 calc R U . . . C015 C 0.3490(8) 0.3633(5) 0.2274(5) 0.0326(16) Uani 1 1 d . U . . . H01A H 0.290031 0.303859 0.232421 0.049 Uiso 1 1 calc R U . . . H01B H 0.400003 0.386327 0.273012 0.049 Uiso 1 1 calc R U . . . H01C H 0.409329 0.350662 0.188194 0.049 Uiso 1 1 calc R U . . . C016 C 0.3631(7) 0.5366(5) 0.2059(4) 0.0208(12) Uani 1 1 d . U . . . C018 C 0.2635(7) 0.9399(5) 0.2317(4) 0.0246(13) Uani 1 1 d . U . . . H018 H 0.176146 0.907996 0.234703 0.029 Uiso 1 1 calc R U . . . C019 C 0.8211(8) 0.8385(5) -0.0056(4) 0.0300(13) Uani 1 1 d . U . . . H019 H 0.899181 0.820547 -0.026723 0.036 Uiso 1 1 calc R U . . . C01A C 0.6131(8) 0.8982(6) -0.0155(4) 0.0311(15) Uani 1 1 d . U . . . H01D H 0.547601 0.919278 -0.043658 0.037 Uiso 1 1 calc R U . . . C01D C 0.7283(8) 0.8724(6) -0.0476(4) 0.0336(15) Uani 1 1 d . U . . . H01E H 0.742866 0.878029 -0.097209 0.040 Uiso 1 1 calc R U . . . C01E C 1.0006(7) 0.7514(5) 0.0957(4) 0.0285(13) Uani 1 1 d . U . . . H01F H 1.027644 0.751899 0.047185 0.034 Uiso 1 1 calc R U . . . C00F C 0.8411(7) 0.7924(5) 0.1919(4) 0.0202(11) Uani 1 1 d . U . . . C01F C 1.0738(7) 0.7120(5) 0.1453(4) 0.0310(14) Uani 1 1 d . U . . . H01G H 1.150189 0.685006 0.130432 0.037 Uiso 1 1 calc R U . . . C00G C 0.6698(7) 0.7596(5) 0.4605(4) 0.0207(12) Uani 1 1 d . U . . . C01G C 0.7484(13) 0.4189(8) 0.0939(5) 0.064(3) Uani 1 1 d . . . . . H01H H 0.780549 0.375130 0.125967 0.077 Uiso 1 1 calc R U . . . C00H C 0.5920(7) 0.7054(5) 0.4005(4) 0.0211(12) Uani 1 1 d . U . . . H00H H 0.537768 0.647435 0.407495 0.025 Uiso 1 1 calc R U . . . C00I C 0.5930(6) 0.7346(4) 0.3319(3) 0.0156(11) Uani 1 1 d . U . . . C00J C 0.4786(7) 0.6594(5) 0.1400(4) 0.0211(12) Uani 1 1 d . U . . . H00J H 0.494581 0.683297 0.095215 0.025 Uiso 1 1 calc R U . . . C00K C 0.4189(6) 1.0847(5) 0.2260(4) 0.0194(12) Uani 1 1 d . U . . . H00K H 0.435603 1.152080 0.224619 0.023 Uiso 1 1 calc R U . . . C01K C 0.1666(8) 0.4550(6) 0.2710(5) 0.0414(19) Uani 1 1 d . U . . . H01I H 0.116366 0.392623 0.277586 0.062 Uiso 1 1 calc R U . . . H01J H 0.105883 0.497653 0.257377 0.062 Uiso 1 1 calc R U . . . H01K H 0.214418 0.484038 0.316524 0.062 Uiso 1 1 calc R U . . . C00L C 0.7477(7) 0.8450(5) 0.4445(4) 0.0211(12) Uani 1 1 d . U . . . H00L H 0.801700 0.884777 0.481979 0.025 Uiso 1 1 calc R U . . . C01L C 0.1879(9) 0.4031(6) 0.1368(5) 0.047(2) Uani 1 1 d . U . . . H01L H 0.249218 0.395705 0.097331 0.070 Uiso 1 1 calc R U . . . H01M H 0.129973 0.449641 0.126998 0.070 Uiso 1 1 calc R U . . . H01N H 0.134453 0.340792 0.140175 0.070 Uiso 1 1 calc R U . . . C00M C 0.5236(6) 1.0324(4) 0.2241(3) 0.0164(11) Uani 1 1 d . U . . . C01M C 0.6068(12) 0.6216(7) 0.5365(5) 0.055(2) Uani 1 1 d . U . . . H01O H 0.658753 0.579614 0.506573 0.082 Uiso 1 1 calc R U . . . H01P H 0.516134 0.612091 0.516304 0.082 Uiso 1 1 calc R U . . . H01Q H 0.606024 0.605634 0.586171 0.082 Uiso 1 1 calc R U . . . C00N C 0.7467(7) 0.8715(5) 0.3755(4) 0.0208(12) Uani 1 1 d . U . . . H00N H 0.802188 0.928349 0.367182 0.025 Uiso 1 1 calc R U . . . C2N C 0.8293(9) 0.4534(7) 0.3728(5) 0.048(2) Uani 1 1 d . . . . . H2N H 0.874273 0.408707 0.338763 0.057 Uiso 1 1 calc R U . . . C00O C 0.6667(6) 1.0737(4) 0.2236(3) 0.0159(11) Uani 1 1 d . U . . . C1O C 0.7607(11) 0.1565(8) 0.5382(6) 0.062(3) Uani 1 1 d . . . . . H1O H 0.762728 0.167754 0.486246 0.074 Uiso 1 1 calc R U . . . C01P C 0.5834(12) 0.7902(8) 0.5855(6) 0.063(2) Uani 1 1 d . U . . . H01R H 0.578740 0.769168 0.633596 0.094 Uiso 1 1 calc R U . . . H01S H 0.494415 0.782002 0.563277 0.094 Uiso 1 1 calc R U . . . H01T H 0.622191 0.858264 0.590389 0.094 Uiso 1 1 calc R U . . . C00Q C 0.4288(6) 0.5894(5) 0.2700(4) 0.0203(12) Uani 1 1 d . U . . . H00Q H 0.412716 0.567150 0.315401 0.024 Uiso 1 1 calc R U . . . C01Q C 0.8117(11) 0.7413(8) 0.5699(6) 0.060(2) Uani 1 1 d . U . . . H01U H 0.849157 0.809719 0.577239 0.091 Uiso 1 1 calc R U . . . H01V H 0.865948 0.705491 0.536540 0.091 Uiso 1 1 calc R U . . . H01W H 0.810206 0.716379 0.616555 0.091 Uiso 1 1 calc R U . . . C00R C 0.5179(6) 0.6748(4) 0.2669(4) 0.0172(11) Uani 1 1 d . U . . . C00S C 0.3894(7) 0.5736(5) 0.1405(4) 0.0239(13) Uani 1 1 d . U . . . H00S H 0.347213 0.540879 0.096462 0.029 Uiso 1 1 calc R U . . . C00T C 0.3714(6) 0.8881(5) 0.2287(4) 0.0212(12) Uani 1 1 d . U . . . H00T H 0.354712 0.820607 0.229784 0.025 Uiso 1 1 calc R U . . . C00U C 1.0334(7) 0.7127(5) 0.2179(4) 0.0285(14) Uani 1 1 d . U . . . H00U H 1.083637 0.686138 0.251311 0.034 Uiso 1 1 calc R U . . . C00V C 0.5958(7) 0.8924(5) 0.0586(4) 0.0228(12) Uani 1 1 d . U . . . H00V H 0.518949 0.911769 0.080297 0.027 Uiso 1 1 calc R U . . . C00W C 0.7988(7) 0.8306(5) 0.0690(4) 0.0225(12) Uani 1 1 d . U . . . C00Y C 0.8847(7) 0.7909(5) 0.1186(4) 0.0224(12) Uani 1 1 d . U . . . Cl1 Cl 0.8967(3) 0.0986(3) 0.5612(3) 0.138(2) Uani 1 1 d . . . . . Cl02 Cl 0.6110(3) 0.08141(19) 0.5551(2) 0.0764(9) Uani 1 1 d . . . . . Cl2 Cl 0.8610(4) 0.4268(4) 0.02419(18) 0.1100(15) Uani 1 1 d . . . . . Cl03 Cl 0.7670(3) 0.26853(19) 0.59775(18) 0.0702(8) Uani 1 1 d . . . . . Cl3 Cl 0.7522(4) 0.5300(3) 0.1477(3) 0.1276(19) Uani 1 1 d . . . . . Cl04 Cl 0.6730(3) 0.4640(2) 0.3334(2) 0.0754(9) Uani 1 1 d . . . . . Cl4 Cl 0.5903(4) 0.3644(3) 0.06170(17) 0.1019(14) Uani 1 1 d . . . . . Cl05 Cl 0.9295(3) 0.5701(2) 0.38782(18) 0.0786(9) Uani 1 1 d . . . . . Cl06 Cl 0.8060(4) 0.4059(2) 0.45675(19) 0.0792(9) Uani 1 1 d . . . . . Ir01 Ir 0.67238(2) 0.85120(2) 0.21150(2) 0.01201(10) Uani 1 1 d . . . . . N00B N 0.6696(5) 0.8195(4) 0.3186(3) 0.0159(11) Uani 1 1 d . . . . . N00C N 0.5013(5) 0.9316(4) 0.2242(3) 0.0162(11) Uani 1 1 d . . . . . N00D N 0.6856(5) 0.8601(3) 0.1004(3) 0.0169(11) Uani 1 1 d . . . . . N00E N 0.5427(5) 0.7095(4) 0.2017(3) 0.0161(11) Uani 1 1 d . . . . . H103 H 0.826(7) 1.046(5) 0.139(4) 0.012(16) Uiso 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 B1 0.019(4) 0.015(3) 0.021(4) 0.002(3) -0.004(3) 0.005(3) C3 0.033(3) 0.031(3) 0.019(3) 0.008(2) 0.002(3) -0.001(3) B3 0.011(3) 0.016(3) 0.045(5) 0.010(3) -0.002(3) -0.002(3) B4 0.017(4) 0.013(3) 0.022(4) -0.002(3) -0.006(3) 0.002(3) B5 0.019(4) 0.023(4) 0.034(5) 0.014(3) 0.004(3) 0.005(3) B6 0.022(4) 0.013(3) 0.036(5) -0.001(3) -0.011(3) -0.001(3) B7 0.022(4) 0.014(3) 0.037(5) 0.006(3) -0.007(3) -0.003(3) B8 0.012(3) 0.011(3) 0.020(4) 0.004(3) 0.002(3) 0.002(3) B9 0.015(4) 0.019(3) 0.028(4) 0.010(3) 0.005(3) -0.002(3) B10 0.015(4) 0.013(3) 0.027(4) 0.005(3) -0.004(3) 0.000(3) C011 0.017(3) 0.015(3) 0.023(3) 0.006(2) -0.002(2) 0.002(2) C012 0.021(3) 0.019(3) 0.034(3) 0.006(2) -0.007(3) -0.007(2) C013 0.023(3) 0.023(2) 0.025(3) 0.004(2) -0.001(2) 0.004(2) C014 0.015(3) 0.029(3) 0.025(3) 0.004(2) 0.000(2) 0.004(2) C015 0.029(4) 0.020(3) 0.047(4) 0.010(3) -0.001(3) -0.007(3) C016 0.019(3) 0.016(2) 0.026(3) 0.004(2) -0.003(2) -0.002(2) C018 0.013(3) 0.030(3) 0.030(3) 0.007(3) 0.001(2) -0.001(2) C019 0.032(3) 0.035(3) 0.024(3) 0.003(2) 0.006(2) 0.007(2) C01A 0.039(3) 0.036(3) 0.021(3) 0.009(3) -0.003(3) 0.012(3) C01D 0.042(3) 0.039(3) 0.021(3) 0.005(3) 0.002(3) 0.010(3) C01E 0.024(3) 0.032(3) 0.030(3) -0.001(2) 0.004(2) 0.007(2) C00F 0.019(2) 0.017(2) 0.024(2) 0.004(2) 0.000(2) 0.003(2) C01F 0.022(3) 0.032(3) 0.040(3) 0.000(3) 0.000(3) 0.013(2) C00G 0.022(3) 0.022(2) 0.018(3) 0.002(2) 0.001(2) 0.003(2) C01G 0.101(9) 0.053(6) 0.034(5) 0.006(4) -0.007(5) 0.000(6) C00H 0.023(3) 0.020(2) 0.020(3) 0.007(2) 0.004(2) 0.000(2) C00I 0.016(2) 0.014(2) 0.017(2) 0.0023(19) 0.001(2) 0.0027(19) C00J 0.024(3) 0.018(2) 0.020(3) 0.006(2) -0.004(2) -0.005(2) C00K 0.017(3) 0.019(2) 0.022(3) 0.002(2) -0.001(2) 0.002(2) C01K 0.034(4) 0.030(4) 0.055(5) 0.005(3) 0.012(4) -0.013(3) C00L 0.024(3) 0.020(3) 0.020(3) 0.002(2) -0.005(2) 0.005(2) C01L 0.050(5) 0.037(4) 0.047(5) 0.021(3) -0.020(4) -0.026(4) C00M 0.016(2) 0.017(2) 0.016(2) 0.004(2) -0.002(2) 0.001(2) C01M 0.085(6) 0.047(4) 0.031(4) 0.017(4) -0.003(4) -0.010(4) C00N 0.022(3) 0.017(2) 0.022(3) 0.004(2) -0.002(2) -0.002(2) C2N 0.043(5) 0.044(5) 0.053(6) -0.008(4) -0.003(4) 0.009(4) C00O 0.015(2) 0.015(2) 0.018(3) 0.003(2) -0.003(2) 0.000(2) C1O 0.052(6) 0.061(6) 0.065(7) -0.011(5) -0.008(5) 0.001(5) C01P 0.085(6) 0.068(5) 0.040(5) 0.011(4) 0.022(4) 0.018(5) C00Q 0.020(2) 0.018(2) 0.022(3) 0.007(2) -0.002(2) -0.003(2) C01Q 0.060(4) 0.074(4) 0.047(4) 0.029(3) -0.005(3) -0.004(4) C00R 0.017(2) 0.014(2) 0.021(2) 0.0029(19) -0.001(2) 0.0015(19) C00S 0.025(3) 0.019(3) 0.024(3) 0.001(2) -0.007(2) -0.007(2) C00T 0.014(2) 0.022(2) 0.026(3) 0.006(2) 0.001(2) -0.002(2) C00U 0.027(3) 0.026(3) 0.035(3) 0.005(2) -0.007(3) 0.010(2) C00V 0.026(3) 0.022(2) 0.021(3) 0.003(2) -0.004(2) 0.006(2) C00W 0.023(2) 0.024(2) 0.019(2) 0.001(2) 0.002(2) 0.003(2) C00Y 0.023(2) 0.021(2) 0.024(3) 0.003(2) 0.000(2) 0.005(2) Cl1 0.0412(17) 0.118(3) 0.238(6) -0.060(3) -0.027(2) 0.0316(19) Cl02 0.0408(14) 0.0469(14) 0.133(3) -0.0041(15) -0.0189(16) -0.0027(11) Cl2 0.070(2) 0.213(5) 0.0486(17) -0.012(2) 0.0013(15) 0.056(3) Cl03 0.0688(18) 0.0468(14) 0.086(2) -0.0065(13) -0.0126(15) -0.0078(12) Cl3 0.088(3) 0.099(3) 0.168(4) -0.076(3) 0.021(3) 0.007(2) Cl04 0.0554(16) 0.0586(15) 0.108(2) -0.0139(15) -0.0254(16) 0.0205(13) Cl4 0.113(3) 0.120(3) 0.0498(17) 0.0066(17) -0.0077(17) -0.055(2) Cl05 0.0655(18) 0.0746(18) 0.080(2) -0.0121(15) 0.0168(15) -0.0214(15) Cl06 0.098(2) 0.0718(18) 0.079(2) 0.0235(15) 0.0160(17) 0.0386(17) Ir01 0.01092(15) 0.01103(14) 0.01358(15) 0.00360(9) -0.00198(9) -0.00149(9) N00B 0.014(3) 0.015(2) 0.019(3) 0.003(2) -0.002(2) 0.003(2) N00C 0.013(3) 0.018(3) 0.018(3) 0.005(2) -0.002(2) 0.000(2) N00D 0.021(3) 0.009(2) 0.019(3) -0.002(2) -0.003(2) 0.000(2) N00E 0.020(3) 0.014(2) 0.014(3) 0.005(2) -0.004(2) -0.004(2) 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' B B 0.0013 0.0007 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C00O B1 B10 101.5(5) . . ? C00O B1 B4 60.1(4) . . ? B10 B1 B4 109.9(5) . . ? C00O B1 B6 104.1(5) . . ? B10 B1 B6 62.2(4) . . ? B4 B1 B6 60.2(4) . . ? C00O B1 B8 54.7(4) . . ? B10 B1 B8 60.3(4) . . ? B4 B1 B8 107.5(5) . . ? B6 B1 B8 109.4(5) . . ? C00O B1 H1 127.4 . . ? B10 B1 H1 121.9 . . ? B4 B1 H1 120.2 . . ? B6 B1 H1 121.1 . . ? B8 B1 H1 122.4 . . ? C01Q C3 C01P 111.2(8) . . ? C01Q C3 C00G 110.8(6) . . ? C01P C3 C00G 108.8(7) . . ? C01Q C3 C01M 107.8(7) . . ? C01P C3 C01M 106.3(8) . . ? C00G C3 C01M 111.8(6) . . ? B7 B3 B5 61.8(4) . . ? B7 B3 B6 59.9(5) . . ? B5 B3 B6 108.8(5) . . ? B7 B3 B9 113.8(5) . . ? B5 B3 B9 63.1(4) . . ? B6 B3 B9 110.1(5) . . ? B7 B3 B10 107.8(5) . . ? B5 B3 B10 107.0(5) . . ? B6 B3 B10 59.7(4) . . ? B9 B3 B10 58.9(4) . . ? B7 B3 H3 119.6 . . ? B5 B3 H3 120.8 . . ? B6 B3 H3 121.5 . . ? B9 B3 H3 118.5 . . ? B10 B3 H3 123.8 . . ? C011 B4 C00O 54.0(3) . . ? C011 B4 B1 102.6(5) . . ? C00O B4 B1 58.8(4) . . ? C011 B4 B7 59.0(4) . . ? C00O B4 B7 102.5(5) . . ? B1 B4 B7 107.7(5) . . ? C011 B4 B6 103.0(5) . . ? C00O B4 B6 103.0(5) . . ? B1 B4 B6 59.9(4) . . ? B7 B4 B6 59.5(4) . . ? C011 B4 H4 126.2 . . ? C00O B4 H4 126.4 . . ? B1 B4 H4 122.2 . . ? B7 B4 H4 122.4 . . ? B6 B4 H4 123.8 . . ? C011 B5 B3 104.1(6) . . ? C011 B5 B7 60.3(4) . . ? B3 B5 B7 58.0(4) . . ? C011 B5 B9 106.6(5) . . ? B3 B5 B9 59.3(4) . . ? B7 B5 B9 107.6(5) . . ? C011 B5 H5 114.5 . . ? B3 B5 H5 140.6 . . ? B7 B5 H5 137.8 . . ? B9 B5 H5 113.4 . . ? C011 B5 H103 87(3) . . ? B3 B5 H103 95(2) . . ? B7 B5 H103 125(3) . . ? B9 B5 H103 38(2) . . ? H5 B5 H103 94.4 . . ? B7 B6 B1 108.3(5) . . ? B7 B6 B4 60.2(4) . . ? B1 B6 B4 59.9(4) . . ? B7 B6 B3 58.5(5) . . ? B1 B6 B3 108.1(5) . . ? B4 B6 B3 106.6(5) . . ? B7 B6 B10 108.6(6) . . ? B1 B6 B10 58.6(4) . . ? B4 B6 B10 106.9(5) . . ? B3 B6 B10 62.2(4) . . ? B7 B6 H6 121.7 . . ? B1 B6 H6 121.9 . . ? B4 B6 H6 122.6 . . ? B3 B6 H6 121.8 . . ? B10 B6 H6 121.5 . . ? C011 B7 B3 101.5(5) . . ? C011 B7 B6 104.0(5) . . ? B3 B7 B6 61.6(5) . . ? C011 B7 B4 59.5(4) . . ? B3 B7 B4 109.2(5) . . ? B6 B7 B4 60.4(4) . . ? C011 B7 B5 54.8(4) . . ? B3 B7 B5 60.2(5) . . ? B6 B7 B5 108.9(5) . . ? B4 B7 B5 106.8(5) . . ? C011 B7 H7 127.3 . . ? B3 B7 H7 122.2 . . ? B6 B7 H7 121.2 . . ? B4 B7 H7 120.8 . . ? B5 B7 H7 122.6 . . ? C00O B8 B10 103.3(5) . . ? C00O B8 B1 59.5(4) . . ? B10 B8 B1 57.8(4) . . ? C00O B8 B9 105.2(5) . . ? B10 B8 B9 58.6(4) . . ? B1 B8 B9 106.0(5) . . ? C00O B8 Ir01 110.2(4) . . ? B10 B8 Ir01 139.2(4) . . ? B1 B8 Ir01 123.0(4) . . ? B9 B8 Ir01 129.2(4) . . ? B10 B9 B3 62.2(4) . . ? B10 B9 B5 105.4(5) . . ? B3 B9 B5 57.7(4) . . ? B10 B9 B8 58.6(4) . . ? B3 B9 B8 105.7(5) . . ? B5 B9 B8 100.8(5) . . ? B10 B9 H9 136.7 . . ? B3 B9 H9 137.0 . . ? B5 B9 H9 117.2 . . ? B8 B9 H9 116.7 . . ? B10 B9 H103 120(3) . . ? B3 B9 H103 109(3) . . ? B5 B9 H103 54(3) . . ? B8 B9 H103 71(3) . . ? H9 B9 H103 92.0 . . ? B1 B10 B9 112.7(5) . . ? B1 B10 B8 62.0(4) . . ? B9 B10 B8 62.7(4) . . ? B1 B10 B6 59.3(4) . . ? B9 B10 B6 108.7(5) . . ? B8 B10 B6 108.5(5) . . ? B1 B10 B3 105.4(5) . . ? B9 B10 B3 58.9(4) . . ? B8 B10 B3 106.3(5) . . ? B6 B10 B3 58.1(4) . . ? B1 B10 H10 120.6 . . ? B9 B10 H10 119.1 . . ? B8 B10 H10 120.6 . . ? B6 B10 H10 122.4 . . ? B3 B10 H10 125.0 . . ? C00O C011 B5 112.9(5) . . ? C00O C011 B7 112.1(5) . . ? B5 C011 B7 64.9(5) . . ? C00O C011 B4 63.6(4) . . ? B5 C011 B4 117.1(5) . . ? B7 C011 B4 61.6(4) . . ? C00O C011 H011 109.2 . . ? B5 C011 H011 106.3 . . ? B7 C011 H011 137.7 . . ? B4 C011 H011 135.3 . . ? C015 C012 C01L 109.0(6) . . ? C015 C012 C01K 108.5(6) . . ? C01L C012 C01K 108.2(7) . . ? C015 C012 C016 108.7(5) . . ? C01L C012 C016 112.0(6) . . ? C01K C012 C016 110.4(6) . . ? C00U C013 C00F 121.6(7) . . ? C00U C013 H013 119.2 . . ? C00F C013 H013 119.2 . . ? C018 C014 C00K 119.4(6) . . ? C018 C014 H014 120.3 . . ? C00K C014 H014 120.3 . . ? C012 C015 H01A 109.5 . . ? C012 C015 H01B 109.5 . . ? H01A C015 H01B 109.5 . . ? C012 C015 H01C 109.5 . . ? H01A C015 H01C 109.5 . . ? H01B C015 H01C 109.5 . . ? C00S C016 C00Q 117.1(6) . . ? C00S C016 C012 122.6(6) . . ? C00Q C016 C012 120.3(6) . . ? C014 C018 C00T 118.7(6) . . ? C014 C018 H018 120.6 . . ? C00T C018 H018 120.6 . . ? C01D C019 C00W 120.1(7) . . ? C01D C019 H019 119.9 . . ? C00W C019 H019 119.9 . . ? C01D C01A C00V 119.4(7) . . ? C01D C01A H01D 120.3 . . ? C00V C01A H01D 120.3 . . ? C019 C01D C01A 119.2(7) . . ? C019 C01D H01E 120.4 . . ? C01A C01D H01E 120.4 . . ? C01F C01E C00Y 119.6(7) . . ? C01F C01E H01F 120.2 . . ? C00Y C01E H01F 120.2 . . ? C00Y C00F C013 115.8(6) . . ? C00Y C00F Ir01 114.8(5) . . ? C013 C00F Ir01 129.3(5) . . ? C01E C01F C00U 119.7(7) . . ? C01E C01F H01G 120.1 . . ? C00U C01F H01G 120.1 . . ? C00L C00G C00H 114.6(6) . . ? C00L C00G C3 122.0(6) . . ? C00H C00G C3 123.4(6) . . ? Cl3 C01G Cl4 114.1(7) . . ? Cl3 C01G Cl2 111.1(7) . . ? Cl4 C01G Cl2 112.5(6) . . ? Cl3 C01G H01H 106.2 . . ? Cl4 C01G H01H 106.2 . . ? Cl2 C01G H01H 106.2 . . ? C00I C00H C00G 122.3(6) . . ? C00I C00H H00H 118.8 . . ? C00G C00H H00H 118.8 . . ? C00H C00I N00B 121.3(6) . . ? C00H C00I C00R 122.8(6) . . ? N00B C00I C00R 115.8(5) . . ? N00E C00J C00S 122.6(6) . . ? N00E C00J H00J 118.7 . . ? C00S C00J H00J 118.7 . . ? C00M C00K C014 120.9(6) . . ? C00M C00K H00K 119.6 . . ? C014 C00K H00K 119.6 . . ? C012 C01K H01I 109.5 . . ? C012 C01K H01J 109.5 . . ? H01I C01K H01J 109.5 . . ? C012 C01K H01K 109.5 . . ? H01I C01K H01K 109.5 . . ? H01J C01K H01K 109.5 . . ? C00N C00L C00G 121.5(6) . . ? C00N C00L H00L 119.3 . . ? C00G C00L H00L 119.3 . . ? C012 C01L H01L 109.5 . . ? C012 C01L H01M 109.5 . . ? H01L C01L H01M 109.5 . . ? C012 C01L H01N 109.5 . . ? H01L C01L H01N 109.5 . . ? H01M C01L H01N 109.5 . . ? C00K C00M N00C 120.8(6) . . ? C00K C00M C00O 125.6(6) . . ? N00C C00M C00O 113.7(5) . . ? C3 C01M H01O 109.5 . . ? C3 C01M H01P 109.5 . . ? H01O C01M H01P 109.5 . . ? C3 C01M H01Q 109.5 . . ? H01O C01M H01Q 109.5 . . ? H01P C01M H01Q 109.5 . . ? N00B C00N C00L 123.2(6) . . ? N00B C00N H00N 118.4 . . ? C00L C00N H00N 118.4 . . ? Cl04 C2N Cl06 109.6(6) . . ? Cl04 C2N Cl05 109.4(5) . . ? Cl06 C2N Cl05 110.2(5) . . ? Cl04 C2N H2N 109.2 . . ? Cl06 C2N H2N 109.2 . . ? Cl05 C2N H2N 109.2 . . ? C00M C00O C011 120.4(5) . . ? C00M C00O B8 116.4(5) . . ? C011 C00O B8 114.2(5) . . ? C00M C00O B1 116.9(5) . . ? C011 C00O B1 111.2(5) . . ? B8 C00O B1 65.8(4) . . ? C00M C00O B4 114.8(5) . . ? C011 C00O B4 62.4(4) . . ? B8 C00O B4 117.9(5) . . ? B1 C00O B4 61.1(4) . . ? Cl1 C1O Cl02 108.1(7) . . ? Cl1 C1O Cl03 108.9(6) . . ? Cl02 C1O Cl03 107.3(6) . . ? Cl1 C1O H1O 110.8 . . ? Cl02 C1O H1O 110.8 . . ? Cl03 C1O H1O 110.8 . . ? C3 C01P H01R 109.5 . . ? C3 C01P H01S 109.5 . . ? H01R C01P H01S 109.5 . . ? C3 C01P H01T 109.5 . . ? H01R C01P H01T 109.5 . . ? H01S C01P H01T 109.5 . . ? C00R C00Q C016 120.8(6) . . ? C00R C00Q H00Q 119.6 . . ? C016 C00Q H00Q 119.6 . . ? C3 C01Q H01U 109.5 . . ? C3 C01Q H01V 109.5 . . ? H01U C01Q H01V 109.5 . . ? C3 C01Q H01W 109.5 . . ? H01U C01Q H01W 109.5 . . ? H01V C01Q H01W 109.5 . . ? N00E C00R C00Q 121.0(6) . . ? N00E C00R C00I 114.7(5) . . ? C00Q C00R C00I 124.3(6) . . ? C016 C00S C00J 120.2(6) . . ? C016 C00S H00S 119.9 . . ? C00J C00S H00S 119.9 . . ? N00C C00T C018 122.9(6) . . ? N00C C00T H00T 118.6 . . ? C018 C00T H00T 118.6 . . ? C013 C00U C01F 121.3(7) . . ? C013 C00U H00U 119.3 . . ? C01F C00U H00U 119.3 . . ? N00D C00V C01A 122.1(7) . . ? N00D C00V H00V 118.9 . . ? C01A C00V H00V 118.9 . . ? N00D C00W C019 119.6(6) . . ? N00D C00W C00Y 114.5(6) . . ? C019 C00W C00Y 125.8(6) . . ? C01E C00Y C00F 121.9(6) . . ? C01E C00Y C00W 123.1(6) . . ? C00F C00Y C00W 115.0(6) . . ? C00F Ir01 N00D 80.5(2) . . ? C00F Ir01 N00B 92.1(2) . . ? N00D Ir01 N00B 170.32(19) . . ? C00F Ir01 B8 93.3(3) . . ? N00D Ir01 B8 84.4(2) . . ? N00B Ir01 B8 102.3(2) . . ? C00F Ir01 N00C 171.9(2) . . ? N00D Ir01 N00C 94.0(2) . . ? N00B Ir01 N00C 94.0(2) . . ? B8 Ir01 N00C 80.2(2) . . ? C00F Ir01 N00E 94.3(2) . . ? N00D Ir01 N00E 97.30(19) . . ? N00B Ir01 N00E 76.99(19) . . ? B8 Ir01 N00E 172.4(2) . . ? N00C Ir01 N00E 92.27(19) . . ? C00N N00B C00I 117.0(5) . . ? C00N N00B Ir01 125.0(4) . . ? C00I N00B Ir01 117.8(4) . . ? C00T N00C C00M 117.4(5) . . ? C00T N00C Ir01 124.0(4) . . ? C00M N00C Ir01 118.6(4) . . ? C00V N00D C00W 119.5(6) . . ? C00V N00D Ir01 125.5(5) . . ? C00W N00D Ir01 115.0(4) . . ? C00J N00E C00R 118.4(5) . . ? C00J N00E Ir01 126.8(4) . . ? C00R N00E Ir01 114.5(4) . . ? 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 B1 C00O 1.724(9) . ? B1 B10 1.748(11) . ? B1 B4 1.763(9) . ? B1 B6 1.762(10) . ? B1 B8 1.825(10) . ? B1 H1 1.1000 . ? C3 C01Q 1.513(12) . ? C3 C01P 1.508(12) . ? C3 C00G 1.515(9) . ? C3 C01M 1.536(11) . ? B3 B7 1.725(11) . ? B3 B5 1.765(11) . ? B3 B6 1.781(12) . ? B3 B9 1.796(10) . ? B3 B10 1.856(10) . ? B3 H3 1.1000 . ? B4 C011 1.728(10) . ? B4 C00O 1.746(9) . ? B4 B7 1.764(11) . ? B4 B6 1.767(10) . ? B4 H4 1.1000 . ? B5 C011 1.617(10) . ? B5 B7 1.792(12) . ? B5 B9 1.863(10) . ? B5 H5 1.1000 . ? B5 H103 1.52(6) . ? B6 B7 1.751(11) . ? B6 B10 1.812(10) . ? B6 H6 1.1000 . ? B7 C011 1.719(9) . ? B7 H7 1.1000 . ? B8 C00O 1.632(9) . ? B8 B10 1.795(10) . ? B8 B9 1.869(10) . ? B8 Ir01 2.102(7) . ? B9 B10 1.795(11) . ? B9 H9 1.1000 . ? B9 H103 1.15(7) . ? B10 H10 1.1000 . ? C011 C00O 1.578(8) . ? C011 H011 1.1000 . ? C012 C015 1.497(10) . ? C012 C01L 1.526(10) . ? C012 C01K 1.534(11) . ? C012 C016 1.544(9) . ? C013 C00U 1.357(10) . ? C013 C00F 1.424(9) . ? C013 H013 0.9300 . ? C014 C018 1.364(10) . ? C014 C00K 1.388(9) . ? C014 H014 0.9300 . ? C015 H01A 0.9600 . ? C015 H01B 0.9600 . ? C015 H01C 0.9600 . ? C016 C00S 1.376(10) . ? C016 C00Q 1.393(9) . ? C018 C00T 1.382(9) . ? C018 H018 0.9300 . ? C019 C01D 1.370(11) . ? C019 C00W 1.398(10) . ? C019 H019 0.9300 . ? C01A C01D 1.376(11) . ? C01A C00V 1.378(10) . ? C01A H01D 0.9300 . ? C01D H01E 0.9300 . ? C01E C01F 1.371(10) . ? C01E C00Y 1.403(10) . ? C01E H01F 0.9300 . ? C00F C00Y 1.413(10) . ? C00F Ir01 2.000(7) . ? C01F C00U 1.390(11) . ? C01F H01G 0.9300 . ? C00G C00L 1.391(9) . ? C00G C00H 1.398(9) . ? C01G Cl3 1.707(11) . ? C01G Cl4 1.715(12) . ? C01G Cl2 1.719(12) . ? C01G H01H 0.9800 . ? C00H C00I 1.365(9) . ? C00H H00H 0.9300 . ? C00I N00B 1.365(8) . ? C00I C00R 1.478(8) . ? C00J N00E 1.340(8) . ? C00J C00S 1.385(9) . ? C00J H00J 0.9300 . ? C00K C00M 1.358(9) . ? C00K H00K 0.9300 . ? C01K H01I 0.9600 . ? C01K H01J 0.9600 . ? C01K H01K 0.9600 . ? C00L C00N 1.358(9) . ? C00L H00L 0.9300 . ? C01L H01L 0.9600 . ? C01L H01M 0.9600 . ? C01L H01N 0.9600 . ? C00M N00C 1.385(8) . ? C00M C00O 1.470(9) . ? C01M H01O 0.9600 . ? C01M H01P 0.9600 . ? C01M H01Q 0.9600 . ? C00N N00B 1.344(8) . ? C00N H00N 0.9300 . ? C2N Cl04 1.748(9) . ? C2N Cl06 1.753(11) . ? C2N Cl05 1.765(9) . ? C2N H2N 0.9800 . ? C1O Cl1 1.753(11) . ? C1O Cl02 1.758(11) . ? C1O Cl03 1.765(10) . ? C1O H1O 0.9800 . ? C01P H01R 0.9600 . ? C01P H01S 0.9600 . ? C01P H01T 0.9600 . ? C00Q C00R 1.387(9) . ? C00Q H00Q 0.9300 . ? C01Q H01U 0.9600 . ? C01Q H01V 0.9600 . ? C01Q H01W 0.9600 . ? C00R N00E 1.355(8) . ? C00S H00S 0.9300 . ? C00T N00C 1.366(8) . ? C00T H00T 0.9300 . ? C00U H00U 0.9300 . ? C00V N00D 1.333(8) . ? C00V H00V 0.9300 . ? C00W N00D 1.371(9) . ? C00W C00Y 1.452(9) . ? Ir01 N00D 2.051(5) . ? Ir01 N00B 2.057(5) . ? Ir01 N00C 2.177(5) . ? Ir01 N00E 2.181(5) . ?