#------------------------------------------------------------------------------ #$Date: 2021-11-10 11:30:55 +0200 (Wed, 10 Nov 2021) $ #$Revision: 270558 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565155.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_1565155 loop_ _publ_author_name 'Tang, Haiming' 'Saunders, Graham C.' 'Raymond, Onyekachi' 'Ma, Xiaochuan' 'Henderson, William' _publ_section_title ; Pyrrole thioamide complexes of organo-rhodium(III), -iridium(III) and -ruthenium(II) ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119545 _journal_paper_doi 10.1016/j.ica.2020.119545 _journal_volume 506 _journal_year 2020 _chemical_formula_moiety '2(C23 H27 Ir N2 S)' _chemical_formula_sum 'C46 H54 Ir2 N4 S2' _chemical_formula_weight 1111.533 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_Int_Tables_number 2 _atom_sites_solution_primary iterative _cell_angle_alpha 90.321(2) _cell_angle_beta 96.465(2) _cell_angle_gamma 90.118(3) _cell_formula_units_Z 2 _cell_length_a 11.6590(4) _cell_length_b 12.5787(4) _cell_length_c 14.1070(3) _cell_measurement_reflns_used 9717 _cell_measurement_temperature 99.97(11) _cell_measurement_theta_max 73.9470 _cell_measurement_theta_min 3.0970 _cell_volume 2055.67(11) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) ; _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.3 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 99.97(11) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.7110 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.9697 _diffrn_measured_fraction_theta_max 0.9420 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -38.00 -13.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - -40.5478 -57.0000 0.0000 25 #__ type_ start__ end____ width___ exp.time_ 2 omega -98.00 -21.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - -40.5478 -77.0000 -90.0000 77 #__ type_ start__ end____ width___ exp.time_ 3 omega -107.00 -72.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - -40.5478 -57.0000 0.0000 35 #__ type_ start__ end____ width___ exp.time_ 4 omega -97.00 -8.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - -40.5478 125.0000 -30.0000 89 #__ type_ start__ end____ width___ exp.time_ 5 omega 44.00 71.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -45.0000 120.0000 27 #__ type_ start__ end____ width___ exp.time_ 6 omega 32.00 67.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -30.0000 -90.0000 35 #__ type_ start__ end____ width___ exp.time_ 7 omega 32.00 69.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -30.0000 -30.0000 37 #__ type_ start__ end____ width___ exp.time_ 8 omega 38.00 68.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -30.0000 0.0000 30 #__ type_ start__ end____ width___ exp.time_ 9 omega 43.00 69.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -45.0000 30.0000 26 #__ type_ start__ end____ width___ exp.time_ 10 omega 36.00 66.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -30.0000 -60.0000 30 #__ type_ start__ end____ width___ exp.time_ 11 omega 43.00 96.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -94.0000 0.0000 53 #__ type_ start__ end____ width___ exp.time_ 12 omega 39.00 69.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -30.0000 -150.0000 30 #__ type_ start__ end____ width___ exp.time_ 13 omega 65.00 120.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -125.0000 90.0000 55 #__ type_ start__ end____ width___ exp.time_ 14 omega 31.00 69.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -30.0000 -180.0000 38 #__ type_ start__ end____ width___ exp.time_ 15 omega 51.00 113.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -125.0000 -60.0000 62 #__ type_ start__ end____ width___ exp.time_ 16 omega 48.00 77.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -45.0000 -120.0000 29 #__ type_ start__ end____ width___ exp.time_ 17 omega -117.00 -8.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - -40.5478 -77.0000 -30.0000 109 #__ type_ start__ end____ width___ exp.time_ 18 omega -113.00 -12.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - -40.5478 -57.0000 120.0000 101 #__ type_ start__ end____ width___ exp.time_ 19 omega 16.00 115.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 40.5478 38.0000 -120.0000 99 #__ type_ start__ end____ width___ exp.time_ 20 omega -34.00 65.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 40.5478 -38.0000 150.0000 99 #__ type_ start__ end____ width___ exp.time_ 21 omega 81.00 158.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 45.0000 60.0000 77 #__ type_ start__ end____ width___ exp.time_ 22 omega 79.00 158.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 30.0000 120.0000 79 #__ type_ start__ end____ width___ exp.time_ 23 omega 79.00 158.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 30.0000 30.0000 79 #__ type_ start__ end____ width___ exp.time_ 24 omega 24.00 109.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -94.0000 -180.0000 85 #__ type_ start__ end____ width___ exp.time_ 25 omega 81.00 158.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 45.0000 -60.0000 77 #__ type_ start__ end____ width___ exp.time_ 26 omega 78.00 158.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 61.0000 -120.0000 80 #__ type_ start__ end____ width___ exp.time_ 27 omega 79.00 158.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 30.0000 -150.0000 79 #__ type_ start__ end____ width___ exp.time_ 28 omega 34.00 77.00 1.0000 2.4350 omega____ theta____ kappa____ phi______ frames - 106.8887 -45.0000 60.0000 43 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0595481000 _diffrn_orient_matrix_UB_12 -0.1067629000 _diffrn_orient_matrix_UB_13 -0.0161352000 _diffrn_orient_matrix_UB_21 0.1175831000 _diffrn_orient_matrix_UB_22 0.0571827000 _diffrn_orient_matrix_UB_23 0.0058589000 _diffrn_orient_matrix_UB_31 0.0176663000 _diffrn_orient_matrix_UB_32 -0.0182263000 _diffrn_orient_matrix_UB_33 0.1085578000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0554 _diffrn_reflns_av_unetI/netI 0.0620 _diffrn_reflns_Laue_measured_fraction_full 0.9697 _diffrn_reflns_Laue_measured_fraction_max 0.9420 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 19158 _diffrn_reflns_point_group_measured_fraction_full 0.9697 _diffrn_reflns_point_group_measured_fraction_max 0.9420 _diffrn_reflns_theta_full 70.0000 _diffrn_reflns_theta_max 73.99 _diffrn_reflns_theta_min 3.15 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 13.582 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.44319 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'light orange' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.796 _exptl_crystal_description plate _exptl_crystal_F_000 1074.783 _exptl_crystal_size_max 0.1023 _exptl_crystal_size_mid 0.0796 _exptl_crystal_size_min 0.019 _refine_diff_density_max 1.6479 _refine_diff_density_min -2.1387 _refine_diff_density_rms 0.4028 _refine_ls_d_res_high 0.8020 _refine_ls_d_res_low 14.0170 _refine_ls_goodness_of_fit_ref 1.0383 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 80 _refine_ls_number_parameters 501 _refine_ls_number_reflns 7878 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0383 _refine_ls_R_factor_all 0.0527 _refine_ls_R_factor_gt 0.0340 _refine_ls_shift/su_max 0.0007 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+11.7744P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0758 _refine_ls_wR_factor_ref 0.0828 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 14 _reflns_limit_h_min -14 _reflns_limit_k_max 15 _reflns_limit_k_min -15 _reflns_limit_l_max 17 _reflns_limit_l_min 0 _reflns_number_gt 6351 _reflns_number_total 7878 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL CELL 1.54184 11.659046 12.578725 14.10696 90.3211 96.4652 90.1184 ZERR 2 0.000362 0.000399 0.000296 0.0023 0.0024 0.0025 LATT 1 SFAC C H Ir N S UNIT 92 108 4 8 4 L.S. 4 PLAN 20 SIZE 0.019 0.0796 0.1023 CONF FMAP 2 MORE -1 BOND $H LIST 4 ACTA 140 OMIT -7 8 11 OMIT 3 4 5 OMIT -12 2 11 OMIT 4 12 8 OMIT -10 2 13 OMIT 3 3 7 OMIT -7 0 15 OMIT -6 -4 13 OMIT 3 4 7 OMIT -8 -1 14 OMIT -9 8 11 OMIT 2 -1 4 OMIT 2 -1 6 WGHT 0.027523 11.7744 FVAR 2.6853 REM REM REM Ir1 3 0.03672 0.11532 0.57335 11.00000 0.01028 0.01209 0.01640 = -0.00373 0.00246 -0.00170 Ir2 3 -0.41399 0.61863 0.01229 11.00000 0.01309 0.01156 0.01513 = -0.00186 0.00188 -0.00198 S1 5 -0.00317 0.06753 0.40872 11.00000 0.01008 0.01237 0.01896 = -0.00325 0.00195 0.00011 S2 5 -0.61222 0.56659 0.00839 11.00000 0.01200 0.01377 0.01432 = -0.00195 0.00230 -0.00107 N4 4 -0.71010 0.63096 0.16962 11.00000 0.02068 0.01393 0.02238 = -0.00231 0.00149 0.00022 C29 1 -0.64849 0.56238 0.13163 11.00000 0.01102 0.02284 0.01651 = -0.00101 -0.00066 -0.00361 C36 1 -0.73975 0.81886 0.17753 11.00000 0.01825 0.02465 0.02445 = -0.00530 0.00687 0.00257 AFIX 43 H36 2 -0.70116 0.81722 0.23890 11.00000 -1.20000 AFIX 0 C31 1 -0.75484 0.72474 0.12395 11.00000 0.01322 0.01751 0.02122 = -0.00317 0.00812 0.00164 C35 1 -0.78224 0.91509 0.13941 11.00000 0.02476 0.02002 0.01821 = -0.00419 0.01190 -0.00163 AFIX 43 H35 2 -0.76961 0.97771 0.17443 11.00000 -1.20000 AFIX 0 N2 4 0.17424 0.12576 0.30552 11.00000 0.01642 0.01523 0.02168 = -0.00320 0.00896 -0.00116 C24 1 -0.59442 0.47446 0.18496 11.00000 0.01489 0.01398 0.01345 = -0.00350 0.00227 -0.00363 C53 1 0.11197 0.15274 0.71817 11.00000 0.01795 0.01952 0.00953 = -0.00469 0.00363 -0.00779 C59 1 0.27703 0.02213 0.68194 11.00000 0.01518 0.02264 0.02515 = -0.00366 -0.00435 -0.00328 AFIX 137 H59a 2 0.23503 -0.03042 0.71319 11.00000 -1.50000 H59b 2 0.29782 -0.00650 0.62302 11.00000 -1.50000 H59c 2 0.34566 0.04160 0.72245 11.00000 -1.50000 AFIX 0 C51 1 0.12020 0.27308 0.59266 11.00000 0.02209 0.01123 0.01695 = -0.00530 0.00478 -0.00950 C11 1 0.11595 0.22174 0.27900 11.00000 0.01928 0.01926 0.01724 = -0.00259 0.00671 -0.00012 C60 1 0.29937 0.19599 0.51954 11.00000 0.01959 0.02258 0.02513 = -0.00443 0.00002 -0.00847 AFIX 137 H60a 2 0.32993 0.12596 0.51234 11.00000 -1.50000 H60b 2 0.26569 0.22122 0.45860 11.00000 -1.50000 H60c 2 0.36044 0.24311 0.54448 11.00000 -1.50000 AFIX 0 C16 1 -0.00155 0.22563 0.24218 11.00000 0.02162 0.02087 0.02156 = 0.00032 0.00296 -0.00514 AFIX 43 H16 2 -0.04549 0.16366 0.23655 11.00000 -1.20000 AFIX 0 C41 1 -0.23464 0.65801 0.05498 11.00000 0.01370 0.02257 0.01909 = -0.00895 -0.00300 -0.00986 C9 1 0.13551 0.05626 0.35992 11.00000 0.01050 0.01504 0.01807 = -0.00485 0.00212 -0.00227 C54 1 0.20267 0.11887 0.66180 11.00000 0.01224 0.02328 0.01476 = -0.00465 -0.00168 -0.00473 C12 1 0.18084 0.31488 0.28250 11.00000 0.01512 0.01966 0.02130 = 0.00061 0.00999 -0.00261 AFIX 43 H12 2 0.25916 0.31273 0.30410 11.00000 -1.20000 AFIX 0 N1 4 -0.14355 0.11573 0.56315 11.00000 0.01004 0.01707 0.01802 = -0.00717 0.00164 0.00005 N3 4 -0.54754 0.39304 0.13568 11.00000 0.01784 0.01636 0.01252 = 0.00111 0.00032 -0.00025 C44 1 -0.37772 0.70929 0.14731 11.00000 0.01682 0.01744 0.00891 = -0.00976 0.00486 -0.00795 C21 1 -0.49080 0.32651 0.20001 11.00000 0.01553 0.01742 0.02686 = 0.00506 -0.00131 -0.00430 C52 1 0.06287 0.24829 0.67525 11.00000 0.01758 0.01545 0.02815 = -0.01022 -0.00020 -0.01045 C55 1 0.20859 0.19234 0.58722 11.00000 0.01432 0.01674 0.01807 = -0.00505 0.00277 -0.00919 C2 1 0.33076 -0.15491 0.45102 11.00000 0.01545 0.02657 0.02135 = -0.00360 0.00140 0.00643 AFIX 43 H2 2 0.40011 -0.18982 0.46842 11.00000 -1.20000 AFIX 0 C49 1 -0.44588 0.72110 0.22973 11.00000 0.01745 0.02196 0.02293 = -0.00463 0.00212 -0.00507 AFIX 137 H49a 2 -0.45469 0.65291 0.25829 11.00000 -1.50000 H49b 2 -0.40636 0.76857 0.27600 11.00000 -1.50000 H49c 2 -0.52058 0.74946 0.20810 11.00000 -1.50000 AFIX 0 C45 1 -0.28949 0.63381 0.13830 11.00000 0.01379 0.01528 0.02640 = -0.00278 -0.00520 -0.00443 C4 1 0.19907 -0.03652 0.39303 11.00000 0.01564 0.01616 0.01252 = -0.00460 0.00523 -0.00260 C1 1 -0.22232 0.18809 0.52827 11.00000 0.01388 0.01791 0.02518 = -0.00393 -0.00117 0.00198 C32 1 -0.82030 0.72733 0.03432 11.00000 0.02425 0.02198 0.01925 = -0.00155 0.00250 0.00333 AFIX 43 H32 2 -0.83365 0.66502 -0.00103 11.00000 -1.20000 AFIX 0 C42 1 -0.29183 0.75057 0.01141 11.00000 0.02117 0.01912 0.02486 = -0.00614 -0.00185 -0.01245 C22 1 -0.50114 0.36673 0.29162 11.00000 0.02190 0.02190 0.02429 = 0.00166 -0.00304 -0.00656 AFIX 43 H22 2 -0.46936 0.33676 0.34871 11.00000 -1.20000 AFIX 0 C15 1 -0.05101 0.32162 0.21460 11.00000 0.02352 0.02565 0.02389 = -0.00003 -0.00036 0.00052 AFIX 43 H15 2 -0.12878 0.32408 0.19120 11.00000 -1.20000 AFIX 0 C26 1 -0.60023 0.52654 0.36413 11.00000 0.03174 0.02621 0.02150 = -0.00488 -0.00210 -0.00269 AFIX 137 H26a 2 -0.66330 0.49351 0.39111 11.00000 -1.50000 H26b 2 -0.53541 0.53329 0.41218 11.00000 -1.50000 H26c 2 -0.62318 0.59573 0.34082 11.00000 -1.50000 AFIX 0 C6 1 0.41065 0.00332 0.36032 11.00000 0.01440 0.02884 0.02956 = -0.00617 0.00713 -0.00140 AFIX 137 H6a 2 0.48064 -0.00147 0.40297 11.00000 -1.50000 H6b 2 0.42346 -0.02458 0.29892 11.00000 -1.50000 H6c 2 0.38749 0.07637 0.35405 11.00000 -1.50000 AFIX 0 C33 1 -0.86490 0.82232 -0.00141 11.00000 0.02562 0.03196 0.01914 = -0.00419 -0.00197 0.00747 AFIX 43 H33 2 -0.91003 0.82302 -0.06012 11.00000 -1.20000 AFIX 0 C56 1 0.10729 0.37102 0.53343 11.00000 0.02799 0.02029 0.02497 = -0.00108 0.00899 -0.00409 AFIX 137 H56a 2 0.10928 0.35246 0.46754 11.00000 -1.50000 H56b 2 0.03495 0.40436 0.54129 11.00000 -1.50000 H56c 2 0.16933 0.41931 0.55334 11.00000 -1.50000 AFIX 0 C48 1 -0.45326 0.88152 0.05558 11.00000 0.04099 0.01918 0.02872 = -0.00400 -0.00108 0.00405 AFIX 137 H48a 2 -0.53042 0.86569 0.06884 11.00000 -1.50000 H48b 2 -0.42063 0.93541 0.09901 11.00000 -1.50000 H48c 2 -0.45492 0.90657 -0.00872 11.00000 -1.50000 AFIX 0 C46 1 -0.13247 0.60428 0.02031 11.00000 0.01735 0.03694 0.02714 = -0.01008 0.00601 -0.00397 AFIX 137 H46a 2 -0.13899 0.60701 -0.04808 11.00000 -1.50000 H46b 2 -0.06303 0.63995 0.04636 11.00000 -1.50000 H46c 2 -0.12995 0.53147 0.04044 11.00000 -1.50000 AFIX 0 C50 1 -0.25865 0.54453 0.20706 11.00000 0.02304 0.02083 0.02144 = 0.00009 -0.00402 -0.00137 AFIX 137 H50a 2 -0.23459 0.48383 0.17287 11.00000 -1.50000 H50b 2 -0.19689 0.56684 0.25376 11.00000 -1.50000 H50c 2 -0.32480 0.52601 0.23838 11.00000 -1.50000 AFIX 0 C43 1 -0.38095 0.78273 0.06747 11.00000 0.02165 0.00953 0.02306 = -0.00490 0.00323 -0.00479 C25 1 -0.42743 0.22943 0.17328 11.00000 0.02686 0.02495 0.02755 = 0.00145 -0.00119 0.00693 AFIX 137 H25a 2 -0.39586 0.24160 0.11429 11.00000 -1.50000 H25b 2 -0.36604 0.21426 0.22254 11.00000 -1.50000 H25c 2 -0.47976 0.17017 0.16588 11.00000 -1.50000 AFIX 0 C5 1 -0.19316 0.28409 0.47407 11.00000 0.02418 0.02287 0.02844 = 0.00257 0.00166 0.00555 AFIX 137 H5a 2 -0.16453 0.33908 0.51801 11.00000 -1.50000 H5b 2 -0.13510 0.26624 0.43356 11.00000 -1.50000 H5c 2 -0.26108 0.30874 0.43578 11.00000 -1.50000 AFIX 0 C58 1 0.08153 0.10393 0.80897 11.00000 0.02721 0.03368 0.01706 = -0.00188 -0.00025 -0.00754 AFIX 137 H58a 2 0.00098 0.11471 0.81416 11.00000 -1.50000 H58b 2 0.09752 0.02911 0.80840 11.00000 -1.50000 H58c 2 0.12662 0.13676 0.86241 11.00000 -1.50000 AFIX 0 C3 1 0.31748 -0.05975 0.39940 11.00000 0.01517 0.02001 0.02069 = -0.00530 0.00361 -0.00053 C23 1 -0.56685 0.45890 0.28266 11.00000 0.01512 0.02012 0.02303 = 0.00533 -0.00111 -0.00696 C13 1 0.13000 0.41122 0.25407 11.00000 0.02622 0.01667 0.02989 = -0.00071 0.00519 -0.00228 AFIX 43 H13 2 0.17401 0.47315 0.25710 11.00000 -1.20000 AFIX 0 C34 1 -0.84356 0.91708 0.04884 11.00000 0.02824 0.01905 0.03221 = 0.00463 0.00725 0.00733 AFIX 43 H34 2 -0.87001 0.98118 0.02219 11.00000 -1.20000 AFIX 0 C14 1 0.01349 0.41448 0.22123 11.00000 0.02739 0.01719 0.03256 = -0.00403 0.00178 0.00156 AFIX 43 H14 2 -0.02135 0.47895 0.20366 11.00000 -1.20000 AFIX 0 C57 1 -0.03413 0.30885 0.71185 11.00000 0.02353 0.02851 0.03017 = -0.00879 0.00663 -0.00156 AFIX 137 H57a 2 -0.05101 0.37081 0.67339 11.00000 -1.50000 H57b 2 -0.10147 0.26436 0.70874 11.00000 -1.50000 H57c 2 -0.01191 0.33010 0.77680 11.00000 -1.50000 AFIX 0 C47 1 -0.25987 0.80459 -0.07595 11.00000 0.04159 0.02927 0.02528 = -0.00414 0.00393 -0.01390 AFIX 137 H47a 2 -0.30548 0.86764 -0.08734 11.00000 -1.50000 H47b 2 -0.17954 0.82346 -0.06694 11.00000 -1.50000 H47c 2 -0.27405 0.75737 -0.12971 11.00000 -1.50000 AFIX 0 HKLF 4 END Q1 1 -0.55 0.675 0.111111 11 0.05 1.65 Q6 1 -0.55 0.375 0.088889 11 0.05 1.53 Q3 1 0.075 0.125 0.755556 11 0.05 1.57 Q2 1 0.225 -0.075 0.777778 11 0.05 1.62 Q4 1 0.125 0.075 0.533333 11 0.05 1.57 Q5 1 0.175 0.325 0.6 11 0.05 1.54 Q7 1 0.1 0.3 0.644444 11 0.05 1.45 REM The information below was added by Olex2. REM REM R1 = 0.0340 for 6351 Fo > 4sig(Fo) and 0.0527 for all 7878 data REM 501 parameters refined using 0 restraints REM Highest difference peak 1.6479, deepest hole -2.1387 REM Mean Shift 0.0000, Max Shift 0.0007. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0527 REM R1_gt = 0.0340 REM wR_ref = 0.0828 REM GOOF = 1.0383 REM Shift_max = 0.0007 REM Shift_mean = 0.0000 REM Reflections_all = 7878 REM Reflections_gt = 6351 REM Parameters = 501 REM Hole = -2.1387 REM Peak = 1.6479 REM Flack = n/a ; _cod_data_source_file Crystal2bnew.cif _cod_data_source_block Crystal111 _cod_original_cell_volume 2055.67(10) _cod_database_code 1565155 _reflns_odcompleteness_completeness 97.93 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C36(H36), C35(H35), C16(H16), C12(H12), C2(H2), C32(H32), C22(H22), C15(H15), C33(H33), C13(H13), C34(H34), C14(H14) 2.b Idealised Me refined as rotating group: C59(H59a,H59b,H59c), C60(H60a,H60b,H60c), C49(H49a,H49b,H49c), C26(H26a,H26b, H26c), C6(H6a,H6b,H6c), C56(H56a,H56b,H56c), C48(H48a,H48b,H48c), C46(H46a, H46b,H46c), C50(H50a,H50b,H50c), C25(H25a,H25b,H25c), C5(H5a,H5b,H5c), C58(H58a,H58b,H58c), C57(H57a,H57b,H57c), C47(H47a,H47b,H47c) ; _iucr_refine_fcf_details ; data_Crystal111 _computing_structure_refinement 'olex2.refine 1.3 (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 _cell_length_a 11.6590(4) _cell_length_b 12.5787(4) _cell_length_c 14.1070(3) _cell_angle_alpha 90.321(2) _cell_angle_beta 96.465(2) _cell_angle_gamma 90.118(3) _cell_volume 2055.67(10) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -14 -4 1 7099.860 6553.930 357.945 12.167 o -14 -4 2 213.385 214.465 100.964 234.691 o -14 -4 3 63.614 282.180 317.823 29.144 o -14 -3 1 2210.220 2200.240 178.520 48.602 o -14 -3 2 702.532 1464.080 720.215 5.637 o -14 -3 3 9320.490 10669.500 1400.730 1.392 o -14 -3 4 0.778 2200.200 1651.930 1.092 o -14 -3 5 17307.300 19926.400 515.962 4.094 o -14 -2 1 1096.730 1433.650 519.755 10.477 o -14 -2 2 8040.860 9444.020 1749.310 0.930 o -14 -2 3 91.855 -31.583 90.923 332.686 o -14 -2 4 12800.100 12444.400 285.636 8.480 o -14 -2 5 162.260 115.692 75.573 401.209 o -14 -1 1 3637.770 4370.810 676.863 5.805 o -14 -1 2 497.546 3873.670 2272.440 0.577 o -14 -1 3 5808.510 5555.740 377.417 12.746 o -14 -1 4 437.614 408.035 181.991 78.106 o -14 0 1 2696.700 3085.370 496.780 10.454 o -14 0 2 444.134 3411.130 2246.250 0.591 o -14 0 3 659.719 463.098 176.550 77.827 o -14 0 4 632.918 506.396 180.086 75.437 o -14 0 6 4678.130 786.110 729.556 5.151 o -14 1 1 629.081 588.387 180.245 74.736 o -14 1 2 908.428 704.254 197.422 60.543 o -14 1 3 6813.580 6291.310 357.673 12.489 o -14 1 4 32.935 84.876 120.556 197.732 o -14 1 5 7918.240 1926.890 751.016 4.530 o -14 2 1 791.150 612.226 161.483 85.229 o -14 2 2 8483.120 8405.660 398.887 9.560 o -14 2 3 242.223 59.661 133.447 149.793 o -14 3 1 4798.710 4868.230 290.190 18.860 o -14 3 2 2429.170 2072.440 226.167 36.302 o -13 -6 1 4137.800 3690.990 216.247 28.276 o -13 -6 2 714.561 719.418 157.871 88.641 o -13 -6 3 5076.270 5130.280 245.713 21.363 o -13 -6 4 46.342 169.668 156.345 117.394 o -13 -6 5 1750.170 1596.600 135.483 73.770 o -13 -5 1 5116.330 4848.140 226.698 23.058 o -13 -5 2 558.995 559.356 91.284 197.399 o -13 -5 3 318.038 285.351 107.983 194.884 o -13 -5 4 308.974 336.238 99.677 217.425 o -13 -5 5 96.287 33.972 86.328 358.392 o -13 -5 6 2871.190 2387.020 1050.510 2.621 o -13 -5 7 68.119 98.918 73.219 475.646 o -13 -4 1 245.050 158.207 102.804 227.490 o -13 -4 2 1673.630 1698.730 148.991 67.755 o -13 -4 3 6087.460 6179.080 249.471 18.393 o -13 -4 4 119.096 105.637 106.924 233.826 o -13 -4 5 10779.600 10708.100 316.548 9.511 o -13 -4 6 7.198 -80.141 91.928 351.598 o -13 -4 7 7515.340 7042.710 1932.810 0.774 o -13 -4 8 949.473 699.530 120.346 118.461 o -13 -3 1 1851.970 1763.100 172.307 55.740 o -13 -3 2 6967.380 6691.590 275.352 15.532 o -13 -3 3 30.969 63.763 211.142 66.358 o -13 -3 4 14811.300 14008.800 1209.830 1.666 o -13 -3 5 44.583 168.159 105.884 244.635 o -13 -3 6 11389.400 11198.800 305.084 9.243 o -13 -3 7 830.847 437.740 254.503 40.761 o -13 -3 8 755.882 683.788 80.893 192.151 o -13 -2 1 3078.520 3044.770 148.012 45.912 o -13 -2 2 1191.300 1189.350 139.432 86.613 o -13 -2 3 6799.990 6445.630 262.632 16.483 o -13 -2 4 879.352 936.187 139.807 97.323 o -13 -2 5 4408.510 4222.550 226.402 25.621 o -13 -2 6 79.038 132.698 108.321 232.199 o -13 -2 7 102.804 404.003 1256.050 1.893 o -13 -2 8 1309.740 1456.220 823.211 4.303 o -13 -2 9 4587.900 3950.700 144.005 34.476 o -13 -1 1 2841.680 2878.210 193.662 38.707 o -13 -1 2 3050.790 2989.390 197.259 36.680 o -13 -1 3 2172.570 2164.280 175.077 50.047 o -13 -1 4 90.952 24.226 100.352 274.843 o -13 -1 5 287.749 241.693 111.716 189.987 o -13 -1 6 1493.580 1292.370 148.981 73.795 o -13 -1 7 604.359 640.524 896.310 3.689 o -13 -1 8 7156.140 7322.410 2599.790 0.435 o -13 -1 9 809.365 612.759 203.092 59.320 o -13 0 1 817.855 813.549 119.415 122.700 o -13 0 2 2352.610 2497.950 134.598 58.933 o -13 0 3 1698.900 1484.250 149.355 68.803 o -13 0 4 314.041 251.617 109.993 191.541 o -13 0 5 5481.800 5256.700 245.623 20.468 o -13 0 6 51.027 127.033 101.900 265.005 o -13 0 7 8430.770 7905.420 347.673 11.090 o -13 0 8 13.136 -83.891 117.568 214.796 o -13 0 9 3836.700 3257.160 628.180 6.683 o -13 1 1 3289.870 3395.220 202.972 33.713 o -13 1 2 4964.290 4903.600 301.057 17.872 o -13 1 3 31.207 49.389 87.895 366.315 o -13 1 4 13270.500 12687.200 363.380 7.198 o -13 1 5 70.062 50.390 101.135 272.438 o -13 1 6 5090.720 4906.730 291.643 18.302 o -13 1 7 607.186 571.668 129.539 124.326 o -13 1 8 596.462 502.614 244.606 44.825 o -13 1 9 1527.540 1319.610 152.046 71.390 o -13 2 1 5409.280 5248.090 186.956 24.980 o -13 2 2 1080.410 990.855 96.080 133.312 o -13 2 3 6714.260 6633.040 207.179 19.231 o -13 2 4 1666.840 1454.220 116.050 87.489 o -13 2 5 3372.550 3042.580 421.747 13.332 o -13 2 6 18.368 -50.955 90.482 359.023 o -13 2 7 794.347 680.659 144.591 98.891 o -13 2 8 2365.740 2224.250 187.806 44.883 o -13 2 9 2066.610 1785.830 157.948 58.503 o -13 3 1 3233.840 3163.130 143.700 45.145 o -13 3 2 2523.610 2717.880 134.416 55.785 o -13 3 3 8014.710 7831.100 212.997 16.001 o -13 3 4 485.936 437.039 86.398 227.265 o -13 3 5 212.306 215.544 88.217 289.579 o -13 3 6 1713.680 1690.350 146.588 68.324 o -13 3 7 523.557 437.363 121.635 143.758 o -13 3 8 7046.440 6689.490 283.457 15.086 o -13 4 1 104.274 40.329 61.455 628.563 o -13 4 2 9222.780 9061.840 214.507 13.742 o -13 4 3 403.219 329.294 71.168 310.572 o -13 4 4 1254.820 1232.150 119.543 99.193 o -13 4 5 3206.110 2837.570 154.748 44.345 o -13 4 6 14.375 67.014 87.088 375.726 o -13 4 7 12043.200 11386.300 370.857 7.816 o -13 4 8 74.601 111.256 83.296 375.479 o -13 5 1 6200.040 6022.540 170.189 23.038 o -13 5 2 2039.970 1940.370 106.623 78.615 o -13 5 3 1754.210 1725.260 118.778 80.940 o -13 5 4 5990.180 5957.580 197.548 21.911 o -13 5 5 5.103 -13.865 105.487 267.840 o -13 5 6 8426.690 8643.660 254.922 13.610 o -13 5 7 1.200 -30.542 65.179 702.529 o -13 6 1 3243.930 2944.220 114.746 51.863 o -13 6 2 3.970 -6.452 69.938 607.654 o -13 6 3 4761.950 4412.210 237.237 23.492 o -13 6 4 285.046 299.475 112.614 185.112 o -13 6 5 2583.200 2378.120 184.959 43.595 o -13 7 2 2964.750 2367.340 209.241 36.415 o -12 -8 1 2920.520 2699.850 164.279 44.879 o -12 -8 2 2892.950 2388.560 252.259 29.515 o -12 -8 3 475.478 336.151 76.710 270.069 o -12 -8 4 13316.100 13112.500 524.939 5.299 o -12 -8 5 309.241 311.635 77.685 306.523 o -12 -7 1 3332.290 3425.400 174.444 38.055 o -12 -7 2 266.415 278.845 60.236 435.423 o -12 -7 3 9711.900 9359.700 239.871 12.450 o -12 -7 4 77.649 319.572 223.659 57.626 o -12 -7 5 6437.020 6315.940 217.173 19.489 o -12 -7 6 15.576 114.971 100.581 279.759 o -12 -7 7 551.620 477.105 292.494 32.525 o -12 -6 1 1919.420 1936.830 180.126 51.641 o -12 -6 2 2896.480 2774.110 147.322 48.632 o -12 -6 3 855.249 810.345 152.101 89.119 o -12 -6 4 69.236 -17.852 109.231 239.741 o -12 -6 5 62.279 81.329 111.389 226.273 o -12 -6 6 476.176 2693.610 1877.230 0.845 o -12 -6 7 72.326 1350.350 1138.630 2.296 o -12 -6 8 4738.490 4253.550 323.388 17.157 o -12 -5 1 703.342 644.058 104.181 155.331 o -12 -5 2 5125.470 5090.100 201.569 24.792 o -12 -5 3 1926.870 1952.570 193.573 47.405 o -12 -5 4 72.831 8.665 121.184 195.585 o -12 -5 5 6278.160 6279.640 297.967 15.532 o -12 -5 6 247.836 88.390 115.404 191.260 o -12 -5 7 6805.710 6784.210 1738.500 0.953 o -12 -5 8 1.089 -64.658 118.751 211.982 o -12 -5 9 6307.960 6081.710 179.160 22.172 o -12 -4 1 5144.860 4884.180 490.207 9.370 o -12 -4 2 4057.950 3923.070 256.659 23.867 o -12 -4 3 239.438 245.443 288.434 34.748 o -12 -4 4 11991.400 11701.100 393.417 7.440 o -12 -4 5 130.821 97.233 130.374 162.413 o -12 -4 6 13286.500 12705.700 539.840 5.198 o -12 -4 7 112.681 125.688 101.078 257.746 o -12 -4 8 928.027 1199.490 1051.220 2.676 o -12 -4 9 1932.390 1953.190 127.842 71.172 o -12 -4 10 261.541 -14.676 97.084 260.071 o -12 -3 1 3087.490 3160.600 172.441 40.579 o -12 -3 2 26.161 -19.033 65.049 674.146 o -12 -3 3 11705.800 11703.300 397.503 7.485 o -12 -3 4 1574.750 1495.430 184.372 55.351 o -12 -3 5 6931.700 6806.710 406.326 10.600 o -12 -3 6 894.555 817.003 297.780 30.070 o -12 -3 7 604.967 764.593 153.187 94.825 o -12 -3 8 3089.300 3413.050 1080.720 2.465 o -12 -3 9 1964.490 1880.230 112.646 78.037 o -12 -3 10 4501.810 4229.300 158.163 32.622 o -12 -2 1 986.835 939.001 114.392 118.549 o -12 -2 2 5040.160 5185.960 217.302 23.598 o -12 -2 3 5616.180 5002.600 272.286 18.689 o -12 -2 4 1849.780 1819.130 192.270 48.882 o -12 -2 5 3980.640 3961.800 252.811 24.383 o -12 -2 6 110.079 143.283 124.994 175.318 o -12 -2 7 1212.920 1015.290 169.816 69.016 o -12 -2 8 5750.440 5827.510 361.032 13.375 o -12 -2 9 1057.210 848.923 126.432 105.490 o -12 -2 10 11300.900 10945.700 207.515 11.101 o -12 -1 1 1133.420 1066.610 266.146 35.251 o -12 -1 2 7910.900 7595.190 244.117 15.133 o -12 -1 3 153.599 -9.003 118.714 195.414 o -12 -1 4 4715.290 4280.200 263.327 21.523 o -12 -1 5 3188.930 3032.670 242.760 28.950 o -12 -1 6 9.446 13.010 117.725 213.890 o -12 -1 7 10367.600 12761.000 4120.940 0.174 o -12 -1 8 179.335 8258.170 7101.590 0.059 o -12 -1 9 12316.000 12035.500 1234.360 1.680 o -12 -1 10 834.599 603.626 105.651 145.786 o -12 -1 11 2831.620 2482.800 126.254 55.912 o -12 0 1 8386.640 7831.630 378.213 10.294 o -12 0 2 2086.560 1963.410 124.513 69.956 o -12 0 3 816.149 724.195 115.892 129.223 o -12 0 4 10905.400 9727.330 351.729 9.031 o -12 0 5 19.445 44.827 108.009 249.361 o -12 0 6 9601.430 8805.810 325.521 10.610 o -12 0 7 184.297 7110.830 6290.700 0.076 o -12 0 8 5168.110 6588.450 3028.020 0.323 o -12 0 9 407.539 364.192 110.532 176.336 o -12 0 10 1097.160 855.543 119.226 110.915 o -12 0 11 5044.040 4643.900 1425.010 1.420 o -12 1 1 5823.170 5289.130 317.381 15.633 o -12 1 2 9.000 -13.077 55.107 962.570 o -12 1 3 10563.700 10657.700 288.622 10.206 o -12 1 4 959.765 956.270 121.899 111.433 o -12 1 5 7237.130 6762.970 232.597 17.052 o -12 1 6 227.222 150.700 93.737 267.247 o -12 1 7 482.137 5602.380 4836.140 0.128 o -12 1 8 1175.990 4263.460 3535.650 0.239 o -12 1 9 862.041 699.640 130.500 110.630 o -12 1 10 2746.800 2251.290 317.217 21.982 o -12 1 11 2659.090 5659.980 5237.020 0.109 o -12 2 1 3583.910 3568.940 172.267 36.693 o -12 2 2 7745.460 7527.080 200.932 17.062 o -12 2 3 6351.840 6214.270 184.225 21.626 o -12 2 4 1326.590 1252.820 130.216 89.100 o -12 2 5 2342.360 2334.550 151.989 54.586 o -12 2 6 773.139 723.952 126.105 118.478 o -12 2 7 214.738 281.609 118.137 178.153 o -12 2 8 6556.880 7184.660 2308.370 0.550 o -12 2 9 771.918 4370.600 3817.450 0.205 o -12 2 10 7912.210 7967.370 1367.440 1.487 o -12 3 1 964.636 966.465 112.506 120.959 o -12 3 2 16695.800 16969.200 397.933 5.252 o -12 3 3 29.817 -27.337 83.553 414.546 o -12 3 4 5594.430 5612.840 206.961 22.568 o -12 3 5 3924.150 3805.880 208.184 29.759 o -12 3 6 679.221 765.538 124.263 123.819 o -12 3 7 12171.000 11999.600 493.657 6.012 o -12 3 8 329.451 4983.210 4581.670 0.142 o -12 3 9 12634.500 12271.800 458.706 6.279 o -12 3 10 89.767 6476.870 6055.800 0.081 o -12 4 1 12398.200 12461.400 288.521 8.637 o -12 4 2 1596.690 1572.220 104.939 94.573 o -12 4 3 6651.420 6801.190 216.589 18.714 o -12 4 4 7011.830 7157.780 221.302 17.608 o -12 4 5 10.577 28.918 158.193 118.593 o -12 4 6 12492.700 12549.600 324.284 8.061 o -12 4 7 82.608 78.715 87.835 344.706 o -12 4 8 11001.500 10802.700 318.465 9.325 o -12 4 9 185.025 7139.390 6572.930 0.069 o -12 4 10 4170.110 7355.300 5524.720 0.098 o -12 5 1 2327.970 2386.180 141.410 57.733 o -12 5 2 1493.440 1405.730 94.921 107.308 o -12 5 3 7455.110 7518.290 285.901 14.102 o -12 5 4 1.348 -18.374 151.818 129.714 o -12 5 5 8094.130 8116.690 367.720 10.670 o -12 5 6 382.528 374.100 102.811 197.430 o -12 5 7 3275.300 3491.250 170.257 38.903 o -12 5 8 225.424 260.031 172.193 92.083 o -12 5 9 369.491 8637.710 7642.530 0.051 o -12 6 1 269.363 185.812 70.055 383.701 o -12 6 2 3217.070 3115.340 119.071 50.412 o -12 6 3 1116.480 1075.740 133.048 94.629 o -12 6 4 2396.020 2594.030 232.592 34.114 o -12 6 5 709.983 546.542 143.908 104.028 o -12 6 6 6.485 41.170 129.222 176.875 o -12 6 7 0.956 52.422 72.984 539.904 o -12 6 8 2585.980 2335.550 179.982 44.910 o -12 7 1 1419.080 1360.720 94.743 111.029 o -12 7 2 7113.880 7168.580 181.027 19.263 o -12 7 3 473.113 433.529 148.426 108.352 o -12 7 4 3492.150 3300.140 234.054 28.748 o -12 7 5 2876.740 2794.950 209.706 35.746 o -12 7 6 15.659 -39.817 67.645 636.566 o -12 7 7 6447.140 6566.490 310.671 14.607 o -12 8 1 10384.800 9628.080 223.391 12.111 o -12 8 2 49.128 50.248 115.880 213.456 o -12 8 3 6548.870 6314.760 266.878 16.698 o -12 8 4 4603.790 4189.850 151.568 32.992 o -12 8 5 138.390 82.277 60.163 593.512 o -11 -9 1 7070.930 6410.750 211.288 18.594 o -11 -9 2 1096.850 815.461 370.940 19.919 o -11 -9 3 1913.220 4717.460 251.172 29.107 o -11 -9 4 6738.160 7400.090 394.018 10.922 o -11 -9 5 71.710 173.237 146.703 131.346 o -11 -9 6 10095.000 9567.170 2684.050 0.404 o -11 -8 1 1200.240 1169.410 102.129 117.234 o -11 -8 2 38.378 21.578 70.482 558.628 o -11 -8 3 6674.260 6236.290 282.693 15.820 o -11 -8 4 602.210 659.879 121.269 134.038 o -11 -8 5 9120.120 9068.300 3322.620 0.267 o -11 -8 6 970.311 973.822 351.056 22.092 o -11 -8 7 2297.020 2060.990 670.780 6.234 o -11 -8 8 214.826 91.466 98.011 256.213 o -11 -7 1 1213.400 1243.630 124.633 96.262 o -11 -7 2 2619.640 2621.360 162.616 47.861 o -11 -7 3 2415.210 2387.890 160.531 51.142 o -11 -7 4 4063.120 3891.420 251.779 24.375 o -11 -7 5 776.140 805.768 159.387 85.152 o -11 -7 6 190.138 1239.420 932.900 3.411 o -11 -7 7 82.024 25.676 182.509 87.826 o -11 -7 8 3390.380 2998.590 308.661 21.108 o -11 -7 9 573.757 582.522 114.615 148.234 o -11 -6 1 1141.600 1068.640 131.739 95.089 o -11 -6 2 12120.800 12459.600 337.010 8.062 o -11 -6 3 273.315 177.745 105.725 212.665 o -11 -6 4 1328.630 1305.690 194.517 54.670 o -11 -6 5 2453.000 2393.780 227.774 35.183 o -11 -6 6 1102.740 945.871 320.449 25.810 o -11 -6 7 8654.880 8821.170 565.586 6.233 o -11 -6 8 0.947 -33.744 91.677 355.572 o -11 -6 9 9541.900 9268.950 242.381 12.584 o 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68.013 o -11 -4 12 2604.180 3813.900 198.231 36.675 o -11 -3 1 715.819 638.995 93.181 174.204 o -11 -3 2 3290.920 3369.740 229.948 29.831 o -11 -3 3 6628.410 6866.930 259.431 16.583 o -11 -3 4 4668.830 4651.230 290.644 19.192 o -11 -3 5 7732.560 7293.300 358.648 11.436 o -11 -3 6 5.012 -57.299 148.129 136.074 o -11 -3 7 1301.920 1123.370 267.425 34.257 o -11 -3 8 7498.530 7183.800 481.435 8.303 o -11 -3 9 2212.320 2107.700 258.851 31.082 o -11 -3 10 11781.400 11631.400 248.068 9.842 o -11 -3 11 400.752 217.039 77.311 297.272 o -11 -3 12 4703.160 5397.820 244.653 21.928 o -11 -2 1 1132.210 1096.570 121.414 103.559 o -11 -2 2 13617.800 13041.900 404.364 6.529 o -11 -2 3 609.455 580.884 99.545 173.443 o -11 -2 4 17513.800 16871.700 508.270 4.343 o -11 -2 5 1332.040 1062.330 187.140 58.863 o -11 -2 6 1839.720 1744.020 199.050 47.192 o -11 -2 7 10174.700 9975.040 545.880 6.050 o -11 -2 8 112.547 1129.660 1196.640 2.081 o -11 -2 9 12935.300 10070.500 4844.840 0.126 o -11 -2 10 320.820 168.397 115.851 179.584 o -11 -2 11 9785.250 9426.500 201.040 13.294 o -11 -2 12 4000.010 4167.310 240.001 25.388 o -11 -1 1 17286.100 16930.400 318.779 5.676 o -11 -1 2 9.097 -7.576 63.352 732.232 o -11 -1 3 15354.200 15419.300 468.102 5.164 o -11 -1 4 7722.420 7491.000 250.447 15.182 o -11 -1 5 1619.540 1621.640 159.042 64.519 o -11 -1 6 9205.220 8777.030 370.007 9.780 o -11 -1 7 665.704 694.381 148.712 98.356 o -11 -1 8 11775.500 9300.840 2937.810 0.338 o -11 -1 9 257.082 165.530 137.559 138.292 o -11 -1 10 7770.650 7669.930 654.300 5.298 o -11 -1 11 3756.910 3538.910 185.353 33.983 o -11 -1 12 93.644 4615.580 3100.450 0.310 o -11 0 1 1007.610 932.656 99.423 134.819 o -11 0 2 4514.040 4417.080 171.939 30.663 o -11 0 3 13292.200 14056.200 342.653 7.191 o -11 0 4 21.874 56.752 96.075 310.745 o -11 0 5 15309.100 15188.800 359.723 6.157 o -11 0 6 878.735 884.957 122.366 115.344 o -11 0 7 6946.960 6603.660 349.730 12.561 o -11 0 8 234.869 36.818 154.282 115.879 o -11 0 9 1163.740 920.692 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200.553 o -11 6 9 8326.970 8150.680 402.117 9.623 o -11 6 10 112.640 1523.530 2252.440 0.589 o -11 7 1 12045.900 12100.600 271.113 9.181 o -11 7 2 228.698 181.896 75.886 360.281 o -11 7 3 6871.980 7067.710 244.021 16.834 o -11 7 4 806.345 631.282 163.215 83.388 o -11 7 5 820.093 796.410 172.117 75.368 o -11 7 6 14513.400 14919.400 479.625 5.293 o -11 7 7 13.343 12.009 123.861 193.058 o -11 7 8 8443.220 8543.780 469.596 7.981 o -11 7 9 21.160 1.879 91.649 348.893 o -11 8 1 52.500 59.004 55.326 806.906 o -11 8 2 9001.690 8908.340 215.676 14.036 o -11 8 3 2445.490 2235.720 202.866 40.751 o -11 8 4 494.874 507.470 141.203 115.029 o -11 8 5 10282.800 10468.600 369.218 8.818 o -11 8 6 561.162 526.263 135.181 119.774 o -11 8 7 11966.700 11325.000 529.279 5.717 o -11 8 8 208.727 203.252 156.942 110.377 o -11 9 1 4713.400 4915.250 179.912 28.226 o -11 9 2 2092.660 1913.200 116.393 73.649 o -11 9 3 307.289 264.860 115.259 178.028 o -11 9 4 5601.510 5375.530 301.858 16.680 o -11 9 5 1283.950 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4399.450 4655.680 229.024 24.824 o -10 -4 4 3045.820 2973.740 255.712 27.725 o -10 -4 5 7909.510 7510.050 383.617 10.512 o -10 -4 6 4786.050 5017.100 509.435 8.937 o -10 -4 7 3711.410 3832.080 298.570 20.775 o -10 -4 8 1557.740 1407.730 201.660 49.735 o -10 -4 9 1188.670 1382.620 251.802 37.695 o -10 -4 10 4652.440 4597.520 181.288 28.845 o -10 -4 11 631.681 437.556 93.737 190.447 o -10 -4 12 4993.320 4686.230 264.833 20.509 o -10 -3 1 20.313 -57.654 64.854 685.151 o -10 -3 2 11979.000 11823.700 570.899 5.210 o -10 -3 3 1628.340 1721.590 154.949 65.546 o -10 -3 4 17813.200 17685.300 534.015 4.077 o -10 -3 5 18.988 22.441 152.822 126.786 o -10 -3 6 3754.800 3604.820 282.397 22.361 o -10 -3 7 4628.300 4583.130 322.848 17.124 o -10 -3 8 68.689 -48.208 123.392 189.715 o -10 -3 9 20930.200 17032.200 10519.400 0.027 o -10 -3 10 750.941 629.581 133.954 112.063 o -10 -3 11 13300.000 12674.300 257.083 8.544 o -10 -3 12 1367.110 1267.010 185.870 57.968 o -10 -3 13 2592.880 5534.620 276.136 23.368 o -10 -2 1 24250.700 24977.300 487.302 3.051 o -10 -2 2 47.943 24.456 62.176 689.307 o -10 -2 3 23196.000 23692.100 1127.560 1.526 o -10 -2 4 781.339 735.620 122.463 122.276 o -10 -2 5 9754.030 10152.700 345.529 9.653 o -10 -2 6 15953.600 15160.500 490.503 4.889 o -10 -2 7 57.743 23.638 141.951 144.514 o -10 -2 8 21930.000 21560.000 1737.730 0.822 o -10 -2 9 157.222 118.394 184.117 83.988 o -10 -2 10 14794.900 12264.600 2689.690 0.396 o -10 -2 11 920.554 661.839 133.902 105.766 o -10 -2 12 3272.360 3253.090 167.108 40.171 o -10 -2 13 9880.840 11597.400 387.772 8.397 o -10 -1 1 588.205 600.928 80.862 217.060 o -10 -1 2 16838.300 17232.200 317.359 5.767 o -10 -1 3 4306.660 4402.590 204.342 27.928 o -10 -1 4 5062.530 4913.430 222.887 23.416 o -10 -1 5 16158.800 16004.600 392.052 5.540 o -10 -1 6 1.148 -171.795 106.886 261.607 o -10 -1 7 11813.900 12778.500 681.017 4.165 o -10 -1 8 22.059 -133.161 159.489 116.796 o -10 -1 9 5522.420 5943.590 362.586 13.447 o -10 -1 10 673.514 339.937 152.288 99.532 o -10 -1 11 970.705 715.893 119.856 117.811 o -10 -1 12 4633.220 4188.470 409.696 12.680 o -10 -1 13 905.304 2661.810 803.000 4.504 o -10 0 1 2938.580 2908.990 144.312 48.394 o -10 0 2 3647.350 3727.830 175.870 35.432 o -10 0 3 47.003 86.117 82.897 394.524 o -10 0 4 8229.920 8621.160 251.019 13.951 o -10 0 5 1366.800 1275.610 127.842 89.470 o -10 0 6 5512.820 5482.690 270.988 18.559 o -10 0 7 558.019 434.404 196.029 66.894 o -10 0 8 100.840 -136.411 340.877 25.567 o -10 0 9 166.916 -13.864 145.492 133.013 o -10 0 10 783.783 616.107 131.501 113.886 o -10 0 11 2163.990 2060.260 153.652 57.393 o -10 0 12 2928.040 2410.870 142.837 51.042 o -10 0 13 267.245 3035.360 1896.600 0.828 o -10 1 1 2423.310 2327.780 147.578 55.116 o -10 1 2 5027.530 5438.980 211.446 23.791 o -10 1 3 1036.460 1010.280 143.882 89.013 o -10 1 4 8047.690 8651.080 291.642 12.798 o -10 1 5 522.990 469.316 126.381 135.268 o -10 1 6 1893.020 1541.600 157.380 62.228 o -10 1 7 2906.890 3101.970 191.698 38.137 o -10 1 8 251.953 137.331 126.692 160.794 o -10 1 9 11204.700 11807.800 1219.930 1.738 o -10 1 10 109.552 21.294 138.141 149.324 o -10 1 11 6419.980 6163.810 227.893 19.062 o -10 1 12 210.055 212.283 91.089 276.626 o -10 1 13 2412.940 1410.450 264.770 30.568 o -10 2 1 15220.500 15839.500 342.398 6.242 o -10 2 2 21.158 6.792 25.753 3493.650 o -10 2 3 21138.300 22436.600 442.121 3.730 o -10 2 4 1631.710 1517.090 285.121 29.331 o -10 2 5 6425.000 6141.520 245.440 18.113 o -10 2 6 7667.500 8018.010 345.146 11.653 o -10 2 7 454.973 265.481 148.091 112.193 o -10 2 8 18297.900 16764.200 753.942 2.940 o -10 2 9 114.046 65.306 160.818 110.696 o -10 2 10 13174.400 13007.300 503.437 5.557 o -10 2 11 605.326 455.009 223.361 52.790 o -10 2 12 2497.200 2113.110 236.415 33.975 o -10 3 1 607.517 638.731 95.244 179.796 o -10 3 2 19831.500 20544.100 380.773 4.358 o -10 3 3 826.516 852.812 99.684 147.344 o -10 3 4 6313.050 6425.510 248.705 17.892 o -10 3 5 6446.920 6677.160 251.890 17.340 o -10 3 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339.509 o 11 1 6 13477.900 13689.200 525.601 5.203 o 11 1 7 244.775 251.501 76.800 337.867 o 11 1 8 2623.880 2804.500 127.687 56.050 o 11 1 9 49.675 46.770 92.028 330.714 o 11 2 0 8256.240 8719.230 342.081 11.093 o 11 2 1 994.835 1153.040 202.197 55.341 o 11 2 2 0.816 -65.265 79.329 474.825 o 11 2 3 8464.990 8401.710 334.668 11.269 o 11 2 4 3809.640 3551.060 202.448 31.377 o 11 2 5 6449.000 6535.030 213.829 19.451 o 11 2 6 1739.330 1766.740 120.499 79.928 o 11 2 7 247.284 352.566 104.732 208.383 o 11 2 8 142.264 163.248 57.589 587.563 o 11 2 9 1092.320 1162.730 142.143 87.242 o 11 3 0 7.098 1.096 171.308 101.717 o 11 3 1 3656.420 3661.060 236.633 27.391 o 11 3 2 3532.990 3401.740 233.060 28.589 o 11 3 3 13748.200 14252.600 601.186 4.451 o 11 3 4 1203.110 1092.330 97.783 122.976 o 11 3 5 5972.310 6386.320 226.208 19.757 o 11 3 6 136.734 53.142 83.588 361.341 o 11 3 7 24.465 67.136 75.032 491.441 o 11 3 8 5757.660 5937.000 167.965 24.448 o 11 4 0 11679.000 12453.000 345.037 8.138 o 11 4 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3414.240 3471.480 143.462 42.770 o 11 7 0 1502.180 1578.410 222.688 43.135 o 11 7 1 2995.730 3177.600 149.774 45.669 o 11 7 2 353.320 401.730 114.439 170.437 o 11 7 3 6398.020 6619.910 210.449 19.650 o 11 7 4 894.793 887.776 104.054 136.340 o 11 7 5 2563.220 2637.780 278.359 26.463 o 11 7 6 2.778 49.334 60.483 772.119 o 11 8 0 6516.770 6392.330 285.195 15.797 o 11 8 1 82.215 54.694 195.132 76.813 o 11 8 2 12162.500 12740.400 252.130 9.213 o 11 8 3 81.936 43.593 67.303 559.340 o 11 8 4 4397.620 4455.760 161.240 32.237 o 11 8 5 772.060 813.992 128.029 114.539 o 11 9 0 29.875 -141.200 102.621 277.834 o 11 9 1 12466.500 12621.800 329.312 7.986 o 11 9 2 329.414 352.576 127.700 146.891 o 11 9 3 7171.330 7271.290 333.075 12.723 o 12 -8 0 185.317 209.859 53.482 578.897 o 12 -8 1 8156.080 7434.780 178.368 17.342 o 12 -8 2 107.895 90.610 54.512 715.229 o 12 -7 0 3586.260 3500.810 137.303 42.529 o 12 -7 1 28.607 102.882 60.269 701.671 o 12 -7 2 32.781 14.053 58.126 810.239 o 12 -7 3 1405.960 1274.160 106.861 103.637 o 12 -7 4 2707.240 2531.220 120.937 58.506 o 12 -6 0 1206.780 1266.310 103.993 113.313 o 12 -6 1 1829.600 1831.340 117.244 79.062 o 12 -6 2 246.658 268.655 68.200 388.932 o 12 -6 3 6607.120 6457.070 232.107 18.278 o 12 -6 4 146.866 145.988 60.100 558.660 o 12 -6 5 7156.130 6303.510 185.290 19.806 o 12 -5 0 5093.860 4966.820 183.115 26.626 o 12 -5 1 14.737 -9.630 73.323 544.636 o 12 -5 2 8685.450 8882.660 226.240 14.093 o 12 -5 3 153.432 133.644 79.984 367.342 o 12 -5 4 6448.070 6272.630 225.755 19.036 o 12 -5 5 2519.910 2475.130 138.425 56.004 o 12 -5 6 1407.480 1243.990 132.683 85.651 o 12 -4 0 2.702 36.026 63.017 723.553 o 12 -4 1 7709.370 7855.730 231.794 15.687 o 12 -4 2 822.892 770.184 97.770 153.137 o 12 -4 3 7283.090 7411.390 328.429 12.740 o 12 -4 4 6823.180 6834.540 432.051 9.893 o 12 -4 5 613.664 565.932 95.823 181.381 o 12 -4 6 5322.660 5241.880 264.137 19.503 o 12 -3 0 8938.960 9469.800 261.628 12.529 o 12 -3 1 17.199 15.036 71.184 568.511 o 12 -3 2 778.578 852.137 86.828 171.081 o 12 -3 3 4663.640 4647.600 228.271 24.240 o 12 -3 4 298.295 375.815 102.871 206.591 o 12 -3 5 2812.700 2899.540 170.938 43.479 o 12 -3 6 2742.510 2686.290 149.053 49.929 o 12 -3 7 1375.890 1343.520 78.075 126.848 o 12 -2 0 1971.440 2157.510 143.728 62.664 o 12 -2 1 918.870 852.910 109.055 129.696 o 12 -2 2 659.214 615.437 111.337 147.341 o 12 -2 3 9011.660 9001.360 499.824 7.167 o 12 -2 4 652.482 729.809 118.895 133.113 o 12 -2 5 6189.250 6561.660 248.194 18.005 o 12 -2 6 0.599 -62.644 63.125 749.752 o 12 -2 7 1873.190 1765.940 90.868 92.179 o 12 -1 0 3189.270 2941.390 165.336 41.995 o 12 -1 1 591.722 436.423 99.442 181.643 o 12 -1 2 14169.000 14239.200 370.090 6.550 o 12 -1 3 276.878 286.174 118.999 170.758 o 12 -1 4 8089.900 8443.290 333.165 11.563 o 12 -1 5 196.101 239.657 92.078 272.122 o 12 -1 6 3430.060 3423.440 173.034 37.766 o 12 -1 7 3520.870 3639.670 185.083 34.869 o 12 0 0 74.833 -14.760 75.321 477.620 o 12 0 1 12265.000 11557.200 568.617 5.206 o 12 0 2 583.034 659.187 123.608 131.634 o 12 0 3 8037.960 8521.970 315.068 12.123 o 12 0 4 476.803 560.702 113.991 156.355 o 12 0 5 1017.250 998.295 129.561 101.520 o 12 0 6 4536.210 4582.500 200.090 27.360 o 12 0 7 423.865 519.097 90.631 217.763 o 12 0 8 3366.810 3307.760 182.305 36.867 o 12 1 0 8996.220 8670.160 331.003 10.915 o 12 1 1 112.139 97.149 83.550 362.522 o 12 1 2 939.654 891.205 138.016 97.851 o 12 1 3 1113.090 1175.220 132.686 93.680 o 12 1 4 122.404 191.947 105.612 232.158 o 12 1 5 3166.580 3069.370 146.083 45.538 o 12 1 6 1763.530 1792.720 109.682 84.756 o 12 1 7 2260.380 2156.380 148.868 57.389 o 12 1 8 612.396 526.286 98.093 178.544 o 12 2 0 620.118 606.271 122.444 132.782 o 12 2 1 166.976 202.273 106.979 220.369 o 12 2 2 241.941 289.623 104.204 214.501 o 12 2 3 6476.570 6633.190 179.332 21.165 o 12 2 4 1854.530 1754.080 106.057 84.971 o 12 2 5 4800.330 4958.900 181.172 27.745 o 12 2 6 419.809 367.043 116.003 163.316 o 12 2 7 1076.480 1053.350 78.485 152.537 o 12 3 0 1914.750 1824.890 141.999 66.400 o 12 3 1 63.662 84.657 66.788 564.741 o 12 3 2 14076.100 14127.000 272.330 7.659 o 12 3 3 160.933 131.691 65.024 496.409 o 12 3 4 9958.240 9428.780 225.681 12.537 o 12 3 5 153.378 107.643 73.555 424.201 o 12 3 6 1420.580 1470.620 118.459 91.977 o 12 3 7 3055.330 3177.260 109.334 53.731 o 12 4 0 30.176 48.587 112.030 230.454 o 12 4 1 13835.800 13935.800 697.575 3.759 o 12 4 2 699.158 813.952 104.098 150.074 o 12 4 3 8740.670 8704.690 231.722 13.965 o 12 4 4 436.037 392.097 67.656 309.210 o 12 4 5 1367.530 1305.110 101.787 108.409 o 12 4 6 2399.300 2407.680 107.289 67.726 o 12 4 7 318.390 278.105 76.954 312.126 o 12 5 0 7926.250 8159.700 380.691 10.397 o 12 5 1 914.018 965.018 160.593 79.958 o 12 5 2 2791.390 2849.160 185.623 40.677 o 12 5 3 61.116 36.030 55.990 795.903 o 12 5 4 94.909 65.299 59.728 653.912 o 12 5 5 1590.020 1640.050 158.498 65.032 o 12 5 6 2434.680 2444.090 120.618 62.636 o 12 6 0 3090.310 2958.950 215.119 33.541 o 12 6 1 21.731 20.716 97.560 306.151 o 12 6 2 34.990 -126.965 103.232 273.616 o 12 6 3 2350.140 2133.310 193.500 43.863 o 12 6 4 64.423 48.808 62.242 653.939 o 12 6 5 4556.030 4434.840 152.626 32.544 o 12 7 0 2715.020 2475.950 159.601 48.429 o 12 7 1 293.695 173.249 132.509 145.252 o 12 7 2 6792.820 7131.750 194.449 19.267 o 12 7 3 163.575 99.893 74.648 411.788 o 12 7 4 10275.600 10168.600 355.192 9.171 o 12 8 0 130.885 19.632 160.953 110.713 o 12 8 1 12021.300 12295.300 296.252 8.758 o 12 8 2 53.921 105.079 102.651 262.917 o 13 -6 0 619.708 463.722 62.842 274.976 o 13 -6 1 101.394 17.837 56.967 726.838 o 13 -6 2 7984.890 7291.510 196.005 17.067 o 13 -5 0 526.347 400.989 67.408 286.861 o 13 -5 1 7570.770 7398.090 220.028 16.651 o 13 -5 2 0.181 6.797 46.627 1358.280 o 13 -5 3 8510.110 8210.350 367.572 10.396 o 13 -4 0 5976.630 5806.280 178.629 23.339 o 13 -4 1 746.086 714.326 87.451 178.922 o 13 -4 2 896.001 951.842 106.975 130.923 o 13 -4 3 638.338 555.085 84.862 203.848 o 13 -4 4 209.015 201.513 64.773 449.158 o 13 -3 0 1714.550 1611.180 114.067 85.628 o 13 -3 1 59.094 -2.807 76.302 475.763 o 13 -3 2 219.197 126.906 72.543 398.389 o 13 -3 3 2265.540 2351.130 146.890 56.893 o 13 -3 4 2552.540 2413.820 184.133 43.875 o 13 -3 5 3955.160 3617.610 193.288 31.892 o 13 -2 0 636.038 508.884 85.521 205.284 o 13 -2 1 114.712 92.668 90.919 313.565 o 13 -2 2 7468.850 7485.990 259.587 15.128 o 13 -2 3 409.636 381.698 92.103 224.595 o 13 -2 4 7953.840 7933.960 242.757 14.930 o 13 -2 5 108.217 7.710 76.309 445.973 o 13 -1 0 95.550 102.271 74.240 448.430 o 13 -1 1 7395.830 7638.780 271.732 14.646 o 13 -1 2 450.616 471.138 98.525 196.114 o 13 -1 3 7565.020 7585.220 256.367 15.083 o 13 -1 4 37.917 -26.281 62.014 721.821 o 13 -1 5 1985.230 2111.290 99.783 80.974 o 13 0 0 8088.610 8129.860 287.190 13.142 o 13 0 1 318.012 294.409 99.594 219.234 o 13 0 2 2108.730 2092.780 155.585 57.165 o 13 0 3 90.671 62.810 122.898 186.165 o 13 0 4 789.104 748.285 74.694 197.228 o 13 0 5 887.952 813.769 98.125 146.934 o 13 0 6 386.129 323.534 74.262 301.627 o 13 1 0 656.069 739.451 97.561 166.875 o 13 1 1 377.563 325.703 80.871 274.906 o 13 1 2 22.363 -16.332 53.457 986.088 o 13 1 3 1273.980 1320.500 85.970 125.502 o 13 1 4 311.131 284.469 53.898 457.855 o 13 1 5 3164.430 3087.380 141.554 46.405 o 13 2 0 803.695 724.417 94.031 162.109 o 13 2 1 293.267 283.188 56.944 445.126 o 13 2 2 8864.430 8772.460 176.333 15.401 o 13 2 3 5.569 -14.373 58.054 876.136 o 13 2 4 8581.880 8564.280 200.571 15.190 o 13 2 5 299.260 225.826 60.927 427.017 o 13 3 0 1400.650 1339.860 151.971 73.327 o 13 3 1 11601.800 11735.300 294.814 9.153 o 13 3 2 32.207 87.334 49.571 979.174 o 13 3 3 10524.700 10220.800 198.229 12.242 o 13 3 4 340.814 318.539 90.344 245.745 o 13 3 5 3946.110 3798.150 142.483 38.502 o 13 4 0 9218.410 9088.940 329.442 10.670 o 13 4 1 485.383 474.656 104.169 179.110 o 13 4 2 9262.070 9205.350 248.950 12.700 o 13 4 3 119.631 58.300 87.397 339.376 o 13 4 4 1514.280 1482.020 99.009 102.372 o 13 5 0 2842.460 2742.010 151.512 48.239 o 13 5 1 2178.840 2180.130 148.993 58.130 o 13 5 2 783.270 742.865 100.182 153.004 o 13 5 3 116.913 37.807 51.626 800.299 o 13 6 0 395.405 363.517 91.664 229.296 o 13 6 1 2177.490 1895.360 174.987 51.183 o 13 6 2 2405.200 2321.470 213.997 38.315 o 14 -3 0 55.059 -60.249 112.233 229.569 o 14 -3 1 1136.900 979.687 156.125 78.641 o 14 -2 0 1483.730 1503.610 86.872 111.704 o 14 -2 1 6406.760 6140.070 156.191 23.183 o 14 -2 2 71.429 20.427 75.383 472.853 o 14 -1 0 4157.100 3782.320 129.236 39.102 o 14 -1 1 418.709 378.008 61.313 345.637 o 14 -1 2 5768.150 5501.420 147.091 26.485 o 14 0 0 1010.170 899.684 76.477 165.926 o 14 0 1 1917.110 1762.340 94.477 89.214 o 14 0 2 615.088 490.429 87.881 203.130 o 14 1 0 1.917 -99.101 76.939 504.015 o 14 1 1 922.035 884.169 109.609 128.109 o 14 1 2 2327.500 1995.690 154.705 55.639 o 14 2 0 1493.100 1353.460 106.977 99.500 o 14 2 1 6502.800 5641.060 248.917 18.193 o 14 3 0 9313.770 8506.340 276.621 12.210 o ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -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_refinement_flags_posn Ir1 Ir 0.036724(19) 0.115317(18) 0.573346(18) 0.01287(7) Uani 1.000000 . Ir2 Ir -0.41399(2) 0.618629(18) 0.012292(18) 0.01325(7) Uani 1.000000 . S1 S -0.00317(11) 0.06753(11) 0.40872(11) 0.0138(3) Uani 1.000000 . S2 S -0.61222(11) 0.56659(11) 0.00839(10) 0.0133(3) Uani 1.000000 . N4 N -0.7101(4) 0.6310(4) 0.1696(4) 0.0191(11) Uani 1.000000 . C29 C -0.6485(5) 0.5624(5) 0.1316(5) 0.0170(12) Uani 1.000000 . C36 C -0.7397(5) 0.8189(5) 0.1775(5) 0.0221(14) Uani 1.000000 . H36 H -0.7012(5) 0.8172(5) 0.2389(5) 0.0265(17) Uiso 1.000000 R C31 C -0.7548(5) 0.7247(5) 0.1239(5) 0.0169(12) Uani 1.000000 . C35 C -0.7822(5) 0.9151(5) 0.1394(5) 0.0203(13) Uani 1.000000 . H35 H -0.7696(5) 0.9777(5) 0.1744(5) 0.0243(16) Uiso 1.000000 R N2 N 0.1742(4) 0.1258(4) 0.3055(4) 0.0173(11) Uani 1.000000 . C24 C -0.5944(5) 0.4745(5) 0.1850(4) 0.0141(12) Uani 1.000000 . C53 C 0.1120(5) 0.1527(5) 0.7182(4) 0.0155(12) Uani 1.000000 . C59 C 0.2770(5) 0.0221(5) 0.6819(5) 0.0215(14) Uani 1.000000 . H59a H 0.2350(16) -0.0304(16) 0.713(3) 0.032(2) Uiso 1.000000 GR H59b H 0.298(4) -0.006(2) 0.6230(6) 0.032(2) Uiso 1.000000 GR H59c H 0.346(2) 0.0416(9) 0.722(3) 0.032(2) Uiso 1.000000 GR C51 C 0.1202(5) 0.2731(5) 0.5927(5) 0.0166(12) Uani 1.000000 . C11 C 0.1159(5) 0.2217(5) 0.2790(5) 0.0183(13) Uani 1.000000 . C60 C 0.2994(5) 0.1960(5) 0.5195(5) 0.0227(14) Uani 1.000000 . H60a H 0.330(3) 0.1260(9) 0.512(3) 0.034(2) Uiso 1.000000 GR H60b H 0.2657(11) 0.221(4) 0.4586(12) 0.034(2) Uiso 1.000000 GR H60c H 0.360(2) 0.243(3) 0.5445(19) 0.034(2) Uiso 1.000000 GR C16 C -0.0016(5) 0.2256(5) 0.2422(5) 0.0213(13) Uani 1.000000 . H16 H -0.0455(5) 0.1637(5) 0.2365(5) 0.0256(16) Uiso 1.000000 R C41 C -0.2346(5) 0.6580(5) 0.0550(5) 0.0189(13) Uani 1.000000 . C9 C 0.1355(5) 0.0563(5) 0.3599(4) 0.0145(12) Uani 1.000000 . C54 C 0.2027(5) 0.1189(5) 0.6618(5) 0.0170(12) Uani 1.000000 . C12 C 0.1808(5) 0.3149(5) 0.2825(5) 0.0181(13) Uani 1.000000 . H12 H 0.2592(5) 0.3127(5) 0.3041(5) 0.0217(15) Uiso 1.000000 R N1 N -0.1436(4) 0.1157(4) 0.5631(4) 0.0151(10) Uani 1.000000 . N3 N -0.5475(4) 0.3930(4) 0.1357(4) 0.0157(10) Uani 1.000000 . C44 C -0.3777(5) 0.7093(5) 0.1473(4) 0.0142(12) Uani 1.000000 . C21 C -0.4908(5) 0.3265(5) 0.2000(5) 0.0202(13) Uani 1.000000 . C52 C 0.0629(5) 0.2483(5) 0.6752(5) 0.0207(14) Uani 1.000000 . C55 C 0.2086(5) 0.1923(5) 0.5872(5) 0.0163(12) Uani 1.000000 . C2 C 0.3308(5) -0.1549(5) 0.4510(5) 0.0212(14) Uani 1.000000 . H2 H 0.4001(5) -0.1898(5) 0.4684(5) 0.0254(16) Uiso 1.000000 R C49 C -0.4459(5) 0.7211(5) 0.2297(5) 0.0208(13) Uani 1.000000 . H49a H -0.455(4) 0.6529(8) 0.258(2) 0.031(2) Uiso 1.000000 GR H49b H -0.406(2) 0.769(3) 0.2760(17) 0.031(2) Uiso 1.000000 GR H49c H -0.5206(16) 0.749(4) 0.2081(7) 0.031(2) Uiso 1.000000 GR C45 C -0.2895(5) 0.6338(5) 0.1383(5) 0.0191(13) Uani 1.000000 . C4 C 0.1991(5) -0.0365(5) 0.3930(4) 0.0145(12) Uani 1.000000 . C1 C -0.2223(5) 0.1881(5) 0.5283(5) 0.0193(13) Uani 1.000000 . C32 C -0.8203(6) 0.7273(5) 0.0343(5) 0.0218(14) Uani 1.000000 . H32 H -0.8336(6) 0.6650(5) -0.0010(5) 0.0262(16) Uiso 1.000000 R C42 C -0.2918(5) 0.7506(5) 0.0114(5) 0.0221(14) Uani 1.000000 . C22 C -0.5011(5) 0.3667(5) 0.2916(5) 0.0231(14) Uani 1.000000 . H22 H -0.4694(5) 0.3368(5) 0.3487(5) 0.0278(17) Uiso 1.000000 R C15 C -0.0510(6) 0.3216(5) 0.2146(5) 0.0246(14) Uani 1.000000 . H15 H -0.1288(6) 0.3241(5) 0.1912(5) 0.0295(17) Uiso 1.000000 R C26 C -0.6002(6) 0.5265(6) 0.3641(5) 0.0269(15) Uani 1.000000 . H26a H -0.663(3) 0.494(2) 0.391(2) 0.040(2) Uiso 1.000000 GR H26b H -0.5354(15) 0.533(4) 0.4122(18) 0.040(2) Uiso 1.000000 GR H26c H -0.623(4) 0.5957(15) 0.3408(9) 0.040(2) Uiso 1.000000 GR C6 C 0.4106(5) 0.0033(5) 0.3603(5) 0.0239(14) Uani 1.000000 . H6a H 0.4806(13) -0.001(3) 0.4030(19) 0.036(2) Uiso 1.000000 GR H6b H 0.423(3) -0.025(3) 0.2989(17) 0.036(2) Uiso 1.000000 GR H6c H 0.387(2) 0.0764(9) 0.354(4) 0.036(2) Uiso 1.000000 GR C33 C -0.8649(6) 0.8223(6) -0.0014(5) 0.0259(15) Uani 1.000000 . H33 H -0.9100(6) 0.8230(6) -0.0601(5) 0.0311(18) Uiso 1.000000 R C56 C 0.1073(6) 0.3710(5) 0.5334(5) 0.0240(14) Uani 1.000000 . H56a H 0.109(4) 0.3525(7) 0.4675(6) 0.036(2) Uiso 1.000000 GR H56b H 0.035(2) 0.404(2) 0.541(3) 0.036(2) Uiso 1.000000 GR H56c H 0.169(3) 0.4193(18) 0.553(2) 0.036(2) Uiso 1.000000 GR C48 C -0.4533(7) 0.8815(5) 0.0556(5) 0.0300(16) Uani 1.000000 . H48a H -0.5304(14) 0.8657(12) 0.069(4) 0.045(2) Uiso 1.000000 GR H48b H -0.421(3) 0.9354(16) 0.099(3) 0.045(2) Uiso 1.000000 GR H48c H -0.455(4) 0.907(3) -0.0087(12) 0.045(2) Uiso 1.000000 GR C46 C -0.1325(5) 0.6043(6) 0.0203(5) 0.0269(15) Uani 1.000000 . H46a H -0.139(2) 0.607(4) -0.0481(6) 0.040(2) Uiso 1.000000 GR H46b H -0.0630(6) 0.640(3) 0.046(3) 0.040(2) Uiso 1.000000 GR H46c H -0.130(3) 0.5315(13) 0.040(3) 0.040(2) Uiso 1.000000 GR C50 C -0.2586(6) 0.5445(5) 0.2071(5) 0.0223(14) Uani 1.000000 . H50a H -0.235(4) 0.4838(14) 0.1729(7) 0.033(2) Uiso 1.000000 GR H50b H -0.197(3) 0.5668(14) 0.254(2) 0.033(2) Uiso 1.000000 GR H50c H -0.3248(13) 0.526(3) 0.238(3) 0.033(2) Uiso 1.000000 GR C43 C -0.3810(5) 0.7827(5) 0.0675(5) 0.0181(13) Uani 1.000000 . C25 C -0.4274(6) 0.2294(5) 0.1733(5) 0.0268(15) Uani 1.000000 . H25a H -0.396(4) 0.2416(16) 0.114(2) 0.040(2) Uiso 1.000000 GR H25b H -0.366(3) 0.214(3) 0.2225(19) 0.040(2) Uiso 1.000000 GR H25c H -0.4798(12) 0.1702(11) 0.166(4) 0.040(2) Uiso 1.000000 GR C5 C -0.1932(6) 0.2841(5) 0.4741(5) 0.0252(15) Uani 1.000000 . H5a H -0.165(4) 0.3391(15) 0.5180(5) 0.038(2) Uiso 1.000000 GR H5b H -0.135(3) 0.2662(11) 0.434(3) 0.038(2) Uiso 1.000000 GR H5c H -0.2611(12) 0.309(2) 0.436(3) 0.038(2) Uiso 1.000000 GR C58 C 0.0815(6) 0.1039(6) 0.8090(5) 0.0262(15) Uani 1.000000 . H58a H 0.0010(12) 0.115(4) 0.8142(19) 0.039(2) Uiso 1.000000 GR H58b H 0.098(4) 0.0291(9) 0.8084(17) 0.039(2) Uiso 1.000000 GR H58c H 0.127(3) 0.137(3) 0.8624(5) 0.039(2) Uiso 1.000000 GR C3 C 0.3175(5) -0.0597(5) 0.3994(5) 0.0185(13) Uani 1.000000 . C23 C -0.5668(5) 0.4589(5) 0.2827(5) 0.0197(13) Uani 1.000000 . C13 C 0.1300(6) 0.4112(5) 0.2541(5) 0.0241(14) Uani 1.000000 . H13 H 0.1740(6) 0.4731(5) 0.2571(5) 0.0289(17) Uiso 1.000000 R C34 C -0.8436(6) 0.9171(5) 0.0488(5) 0.0262(15) Uani 1.000000 . H34 H -0.8700(6) 0.9812(5) 0.0222(5) 0.0314(18) Uiso 1.000000 R C14 C 0.0135(6) 0.4145(5) 0.2212(5) 0.0258(15) Uani 1.000000 . H14 H -0.0213(6) 0.4789(5) 0.2037(5) 0.0310(18) Uiso 1.000000 R C57 C -0.0341(6) 0.3089(6) 0.7118(5) 0.0272(15) Uani 1.000000 . H57a H -0.051(3) 0.371(2) 0.673(3) 0.041(2) Uiso 1.000000 GR H57b H -0.1015(15) 0.2644(16) 0.709(4) 0.041(2) Uiso 1.000000 GR H57c H -0.0119(19) 0.330(4) 0.7768(14) 0.041(2) Uiso 1.000000 GR C47 C -0.2599(7) 0.8046(6) -0.0759(5) 0.0321(17) Uani 1.000000 . H47a H -0.305(4) 0.868(3) -0.087(2) 0.048(2) Uiso 1.000000 GR H47b H -0.1795(13) 0.823(4) -0.0669(16) 0.048(2) Uiso 1.000000 GR H47c H -0.274(5) 0.7574(17) -0.1297(9) 0.048(2) Uiso 1.000000 GR loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir1 0.01028(11) 0.01209(12) 0.01640(14) -0.00170(8) 0.00246(9) -0.00373(9) Ir2 0.01309(12) 0.01156(12) 0.01513(14) -0.00198(8) 0.00188(10) -0.00186(9) S1 0.0101(6) 0.0124(6) 0.0190(8) 0.0001(5) 0.0020(5) -0.0032(5) S2 0.0120(6) 0.0138(6) 0.0143(7) -0.0011(5) 0.0023(5) -0.0019(5) N4 0.021(2) 0.014(2) 0.022(3) 0.000(2) 0.001(2) -0.002(2) C29 0.011(3) 0.023(3) 0.017(3) -0.004(2) -0.001(2) -0.001(3) C36 0.018(3) 0.025(3) 0.024(4) 0.003(2) 0.007(3) -0.005(3) C31 0.013(3) 0.018(3) 0.021(3) 0.002(2) 0.008(2) -0.003(2) C35 0.025(3) 0.020(3) 0.018(3) -0.002(2) 0.012(3) -0.004(3) N2 0.016(2) 0.015(2) 0.022(3) -0.0012(19) 0.009(2) -0.003(2) C24 0.015(3) 0.014(3) 0.013(3) -0.004(2) 0.002(2) -0.003(2) C53 0.018(3) 0.020(3) 0.010(3) -0.008(2) 0.004(2) -0.005(2) C59 0.015(3) 0.023(3) 0.025(4) -0.003(2) -0.004(3) -0.004(3) C51 0.022(3) 0.011(3) 0.017(3) -0.010(2) 0.005(2) -0.005(2) C11 0.019(3) 0.019(3) 0.017(3) -0.000(2) 0.007(3) -0.003(2) C60 0.020(3) 0.023(3) 0.025(4) -0.008(2) 0.000(3) -0.004(3) C16 0.022(3) 0.021(3) 0.022(4) -0.005(2) 0.003(3) 0.000(3) C41 0.014(3) 0.023(3) 0.019(3) -0.010(2) -0.003(2) -0.009(3) C9 0.010(2) 0.015(3) 0.018(3) -0.002(2) 0.002(2) -0.005(2) C54 0.012(3) 0.023(3) 0.015(3) -0.005(2) -0.002(2) -0.005(2) C12 0.015(3) 0.020(3) 0.021(3) -0.003(2) 0.010(2) 0.001(3) N1 0.010(2) 0.017(2) 0.018(3) 0.0001(18) 0.002(2) -0.007(2) N3 0.018(2) 0.016(2) 0.013(3) -0.0003(19) 0.000(2) 0.001(2) C44 0.017(3) 0.017(3) 0.009(3) -0.008(2) 0.005(2) -0.010(2) C21 0.016(3) 0.017(3) 0.027(4) -0.004(2) -0.001(3) 0.005(3) C52 0.018(3) 0.015(3) 0.028(4) -0.010(2) -0.000(3) -0.010(3) C55 0.014(3) 0.017(3) 0.018(3) -0.009(2) 0.003(2) -0.005(2) C2 0.015(3) 0.027(3) 0.021(3) 0.006(2) 0.001(3) -0.004(3) C49 0.017(3) 0.022(3) 0.023(4) -0.005(2) 0.002(3) -0.005(3) C45 0.014(3) 0.015(3) 0.026(4) -0.004(2) -0.005(3) -0.003(3) C4 0.016(3) 0.016(3) 0.013(3) -0.003(2) 0.005(2) -0.005(2) C1 0.014(3) 0.018(3) 0.025(4) 0.002(2) -0.001(3) -0.004(3) C32 0.024(3) 0.022(3) 0.019(3) 0.003(3) 0.002(3) -0.002(3) C42 0.021(3) 0.019(3) 0.025(4) -0.012(2) -0.002(3) -0.006(3) C22 0.022(3) 0.022(3) 0.024(4) -0.007(2) -0.003(3) 0.002(3) C15 0.024(3) 0.026(3) 0.024(4) 0.001(3) -0.000(3) -0.000(3) C26 0.032(4) 0.026(3) 0.022(4) -0.003(3) -0.002(3) -0.005(3) C6 0.014(3) 0.029(3) 0.030(4) -0.001(2) 0.007(3) -0.006(3) C33 0.026(3) 0.032(4) 0.019(4) 0.007(3) -0.002(3) -0.004(3) C56 0.028(3) 0.020(3) 0.025(4) -0.004(3) 0.009(3) -0.001(3) C48 0.041(4) 0.019(3) 0.029(4) 0.004(3) -0.001(3) -0.004(3) C46 0.017(3) 0.037(4) 0.027(4) -0.004(3) 0.006(3) -0.010(3) C50 0.023(3) 0.021(3) 0.021(4) -0.001(2) -0.004(3) 0.000(3) C43 0.022(3) 0.010(3) 0.023(3) -0.005(2) 0.003(3) -0.005(2) C25 0.027(3) 0.025(3) 0.028(4) 0.007(3) -0.001(3) 0.001(3) C5 0.024(3) 0.023(3) 0.028(4) 0.006(3) 0.002(3) 0.003(3) C58 0.027(3) 0.034(4) 0.017(4) -0.008(3) -0.000(3) -0.002(3) C3 0.015(3) 0.020(3) 0.021(3) -0.001(2) 0.004(2) -0.005(3) C23 0.015(3) 0.020(3) 0.023(3) -0.007(2) -0.001(2) 0.005(3) C13 0.026(3) 0.017(3) 0.030(4) -0.002(2) 0.005(3) -0.001(3) C34 0.028(3) 0.019(3) 0.032(4) 0.007(3) 0.007(3) 0.005(3) C14 0.027(3) 0.017(3) 0.033(4) 0.002(3) 0.002(3) -0.004(3) C57 0.024(3) 0.029(4) 0.030(4) -0.002(3) 0.007(3) -0.009(3) C47 0.042(4) 0.029(4) 0.025(4) -0.014(3) 0.004(3) -0.004(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Ir -4.39626 6.81616 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792 45.00110 11.4722003937 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.866900026798 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u _diffrn_refln_scale_group_code 0 0 1 10050.6 590.095 4 0 0 1 10228.1 352.989 20 0 0 2 311730 4158.75 4 0 0 2 320289 2617.13 20 0 0 3 116340 1962.68 20 0 0 3 120111 3311.19 4 0 0 4 116091 2229.37 20 0 0 4 123390 3976.21 4 0 0 5 455268 4891.51 20 0 0 5 475998 8821.23 4 0 0 -6 3899.17 725.968 19 0 0 6 4563.1 1658.34 4 0 0 6 4462.75 682.816 20 0 0 7 468849 5808.41 20 0 0 -7 462035 7275.34 19 0 0 8 1380.13 1621.65 4 0 0 -8 520.275 487.839 18 0 0 9 83849.1 6067.34 4 0 0 -9 63967.2 4534.02 18 0 0 10 39296.6 2643.37 13 0 0 10 34443.7 4305.79 4 0 0 11 3362.98 1147.26 24 0 0 11 -863.297 1375.73 4 0 0 11 904.376 892.321 11 0 0 11 2422.82 1198.1 13 0 0 12 66323 3415.28 24 0 0 12 67241.6 3292.61 11 0 0 12 63537.5 3751.25 13 0 0 12 73107.3 7248.33 15 0 0 13 2485.03 1304.61 13 0 0 13 -3288.46 1802.99 24 0 0 13 -5725.52 8054.88 15 0 0 14 88294.1 4128.57 13 0 0 14 82255.8 3975.4 24 0 0 15 598.488 1134.81 13 0 0 16 9219.39 1289.88 13 0 0 16 12187.3 1656.65 24 0 -1 16 2020.59 1400.36 24 0 -1 16 1290.66 967.35 13 0 -1 15 87984.7 3697.66 13 0 -1 15 66372.9 3261.88 24 0 -1 14 3447.6 1451.69 13 0 -1 14 -3.11885 1896.36 24 0 -1 13 90038.8 3846.16 11 0 -1 13 90198.2 4332.04 24 0 -1 13 90078.1 8482.05 15 0 -1 13 101069 4483.86 13 0 -1 12 16435 1760.46 11 0 -1 12 13413.4 2042.43 24 0 -1 12 17520.3 2128.04 13 0 -1 11 35846 2444.91 11 0 -1 11 32181.9 4754.35 4 0 -1 11 38224.4 2848.63 13 0 -1 11 39215.8 2696.37 24 0 -1 10 198129 6948.21 15 0 -1 10 202961 5769 13 0 -1 10 182038 9632.84 4 0 -1 9 20705.8 3169 4 0 1 -9 21379.3 2371.24 17 0 1 -8 500572 10009.7 18 0 -1 8 423501 12194.2 4 0 1 -7 54628.5 2967.07 18 0 -1 7 51348.7 3991.63 4 0 1 -7 50494 2806.91 1 0 -1 6 280125 4151.64 20 0 -1 6 292670 8129.65 4 0 1 -6 297525 4270.87 19 0 -1 5 110329 2391.55 20 0 1 -5 117504 2407.9 19 0 -1 5 116296 4702.12 4 0 1 -4 125443 2111.37 19 0 -1 4 127565 4244.16 4 0 -1 4 121235 2262.45 20 0 1 -3 527596 3303.4 19 0 -1 3 528600 7344.83 4 0 -1 3 534363 4269.55 20 0 1 -2 16390.7 914.495 1 0 -1 2 17864.4 1337.86 4 0 1 -1 999999 6576.41 17 0 -1 1 970636 7036.48 4 0 1 0 301.632 335.35 17 0 1 0 217.843 477.318 3 0 1 1 356252 4162.97 3 0 1 1 348954 3389.22 17 0 1 2 10895.4 983.636 4 0 1 2 10532.8 784.031 20 0 1 2 10990.5 928.978 17 0 1 3 137115 3548.09 4 0 1 3 132743 2630.94 20 0 1 4 458359 7479.91 4 0 1 4 466469 5355.57 20 0 1 5 41732 1784.37 20 0 1 5 41038.3 2744.67 4 0 1 6 260283 4543.48 20 0 1 6 250161 7162.47 4 0 -1 -7 42011 3072.17 18 0 -1 -7 34531.3 2331.53 19 0 1 7 35677.5 1852.05 20 0 1 7 34245.3 3214.22 4 0 -1 -8 33737.6 2514.88 19 0 1 8 35782.4 3661.47 4 0 -1 -8 37824.3 3461.87 18 0 -1 -9 2914.58 1646.13 18 0 1 9 2885.35 1629.66 4 0 -1 -10 8083.23 2626.75 18 0 1 10 25101.6 2178.89 13 0 1 11 61508.1 3110.98 24 0 1 11 64645.3 6301.91 15 0 1 11 61193.3 3041.25 11 0 1 11 56350.9 3311.87 13 0 1 12 58257.9 3129.3 24 0 1 12 48867.3 3255.65 13 0 1 12 55744.2 7614.13 15 0 1 13 17534.7 1921.85 24 0 1 13 10311.2 7435.52 15 0 1 13 15626.6 2131.17 13 0 1 14 4512.55 1602.49 24 0 1 14 7549.03 1626.68 13 0 1 15 471.148 899.38 13 0 1 16 131.643 1332.23 24 0 -2 16 76138.7 2839.3 13 0 -2 15 11986.7 1937.78 24 0 -2 15 5778.89 1402.63 13 0 -2 14 64401.2 3422.95 13 0 -2 14 56267.9 3473.39 24 0 -2 14 56875.7 2964.73 11 0 -2 13 46238.5 2861.88 11 0 -2 13 40914.6 3204.8 24 0 -2 13 54385.2 3279.57 13 0 -2 13 36566.4 7514.77 15 0 -2 12 2478.83 1317.74 13 0 -2 12 4388.32 1091.3 11 0 -2 12 44.4717 1901.7 24 0 -2 11 137400 8949.07 4 0 -2 11 137069 6784.25 15 0 -2 11 140462 4888.81 13 0 -2 11 137101 4626.99 11 0 -2 11 126047 4849.19 24 0 2 -10 47.1327 1460.33 17 0 -2 10 600.568 976.009 13 0 -2 10 1185.33 1933.78 4 0 -2 10 -241.64 934.189 11 0 -2 10 -1969.44 1404.04 24 0 2 -9 172568 7456.59 17 0 -2 9 186165 9041.96 4 0 -2 8 14540.2 2784.55 4 0 2 -8 11815.5 1900.86 17 0 -2 7 34101.5 3541.07 4 0 2 -7 31383.6 2854.51 17 0 2 -7 36764 2604.65 1 0 2 -6 92743.6 3606.14 1 0 -2 6 81936.8 4583.3 4 0 2 -5 925.721 714.67 1 0 -2 5 507.666 1375.78 4 0 2 -4 121174 3423.35 1 0 -2 4 123552 4500.95 4 0 -2 3 908.339 1246.88 4 0 2 -3 245.929 982.794 17 0 -2 2 163781 4115.26 4 0 2 -2 155557 3818.56 17 0 -2 1 119106 3096.42 4 0 2 -1 110030 3102.84 17 0 -2 1 117349 2745.99 18 0 2 0 2548.73 941.714 17 0 2 0 3027.67 955.203 3 0 2 1 27348.5 1427.98 17 0 2 1 26650.2 1808.23 3 0 -2 -2 139661 3597.14 18 0 2 2 110354 2831.83 17 0 2 3 128408 3390.97 17 0 2 3 123394 3018.12 20 0 2 4 379144 5528.67 20 0 -2 -4 372036 3193.32 2 0 2 5 141212 4833.24 4 0 -2 -5 156074 2766.62 2 0 2 5 145910 3685.4 20 0 2 6 75021.2 4075.86 4 0 2 6 80848.7 2925.62 20 0 2 7 6545.11 1034.38 20 0 -2 -7 6933.31 1749.66 18 0 -2 -8 1750.08 1124.31 19 0 -2 -8 1268.82 1247.51 18 0 -2 -9 89978 6224.41 18 0 -2 -9 94624.8 4678.06 19 0 2 10 3906.94 1001.52 13 0 2 10 4420.38 1087.97 24 0 2 11 107759 4379.4 13 0 2 11 123939 7069.82 15 0 2 11 126730 4295.37 24 0 2 12 451.69 852.62 24 0 2 12 -605.929 1187.66 13 0 2 12 -2299.81 6301.43 15 0 2 13 80814.5 3588.82 24 0 2 13 75027.5 3874.02 13 0 2 14 31411.2 2332.1 24 0 2 14 25283.2 2357.09 13 0 2 15 5428.31 1286.71 13 0 2 15 2557.54 1399.21 24 0 2 16 37703.6 2186.89 24 0 -3 16 5307.58 998.717 13 0 -3 15 2967.25 1110.27 13 0 -3 15 7083.21 2079.6 24 0 -3 14 31588.3 2730.26 24 0 -3 14 30326.7 2295.46 13 0 -3 13 5349.29 1355.05 11 0 -3 13 6300.12 1472.29 13 0 -3 12 106150 4227.25 13 0 -3 12 91651.9 4041.01 11 0 -3 12 107628 7268.15 15 0 -3 12 87529.3 4405.68 24 0 -3 11 6023.67 1377.13 13 0 -3 11 5913.77 1350.52 11 0 -3 11 2160.77 1669.36 24 0 -3 11 4903.58 2471.13 4 0 3 -10 22054.3 3078.23 17 0 -3 10 23776.8 2089.7 11 0 -3 10 23136.1 3861.66 4 0 -3 10 26246.9 2139.18 13 0 -3 10 19083.9 2273.65 24 0 3 -9 -335.769 1401.44 17 0 -3 9 73.5988 966.459 4 0 -3 8 10600.2 2446.39 4 0 3 -8 7707.81 1935.92 17 0 3 -7 37143.8 3250.07 17 0 -3 7 39845 3569.83 4 0 -3 6 78612.5 4589.31 4 0 3 -6 74325.9 4212.16 17 0 3 -5 47960.8 3281.88 17 0 -3 5 50539.6 3501.46 4 0 3 -4 123877 4584.12 17 0 -3 4 136585 4940.17 4 0 -3 3 13663.7 1778.18 4 0 3 -3 13966.5 1833.15 17 0 3 -2 6847.41 1620.16 17 0 -3 2 6294.63 1461.84 4 0 -3 2 5670.68 943.792 18 0 -3 1 54397.8 2426.42 18 0 -3 1 46554.3 2348.12 4 0 3 -1 48898.6 2754.14 17 0 3 0 329.799 1249.83 3 0 3 0 169.177 1265.01 17 0 3 1 262252 5170.6 17 0 3 1 269618 6187.05 3 0 -3 -2 2892.59 1525.61 18 0 3 2 3916.74 1123.52 17 0 3 2 4830.41 1433.22 3 0 3 3 374172 6087.08 20 0 3 3 387467 6440.57 17 0 -3 -3 365196 7618.18 18 0 3 4 3603.06 1000.15 20 0 -3 -4 4734.57 1659.95 18 0 3 4 3365.36 1043.88 17 0 3 5 121445 3804.26 20 0 -3 -5 126809 5349.11 18 0 3 6 115549 3817.15 20 0 -3 -6 108758 5522.52 18 0 -3 -7 25060.1 3238.82 18 0 3 7 30134.3 2143.23 20 0 -3 -8 184926 8780.07 18 0 3 8 240165 5832.94 20 0 -3 -9 -3125.42 1950.13 18 0 -3 -9 -184.382 839.508 19 0 3 10 143915 4603.19 13 0 3 10 152165 4464.3 24 0 3 11 576.917 909.923 13 0 3 11 649.965 860.604 24 0 3 12 53941.1 3143.44 13 0 3 12 51908.7 2897.52 24 0 3 13 40441.4 2843 13 0 3 13 47077.3 2755.09 24 0 3 14 4365.82 1241.37 13 0 3 14 5068.35 1325.62 24 0 3 15 64178 3071.54 24 0 -4 16 2983.58 744.731 13 0 -4 15 9236.39 1230.52 13 0 -4 14 48942.1 2636.84 13 0 -4 14 45459.2 3099.06 24 0 -4 14 50945 2703.65 11 0 -4 13 17347.6 2854.81 24 0 -4 13 12906.3 1747.02 11 0 -4 13 16822.6 1843.87 13 0 -4 12 33022.7 2609.83 11 0 -4 12 37016 2502.1 13 0 -4 12 39151.7 3150.72 24 0 -4 12 28852.8 5409.97 15 0 -4 11 7498.79 2184.79 24 0 -4 11 8650.7 2310.12 4 0 -4 11 5569.48 1204.46 13 0 -4 11 3843.55 1251.57 11 0 -4 11 3497.9 4114.78 15 0 -4 10 14983.6 2956.45 4 0 -4 10 20662.5 3650.69 15 0 -4 10 12163.4 2106.49 24 0 4 -10 12469.2 3083.32 17 0 -4 10 13819.2 1634.13 11 0 -4 10 16514 1771.32 13 0 -4 9 56689 5116.35 4 0 -4 9 61928.3 3985.92 15 0 4 -9 55347.6 4778.32 17 0 4 -8 87.7806 1354.51 17 0 -4 8 -1262.32 1639.3 4 0 -4 7 235309 8524.49 4 0 4 -7 216902 8267.34 17 0 4 -6 1521.99 1544.91 17 0 -4 6 1387.1 1413.59 4 0 4 -5 174617 6472.24 17 0 -4 5 198544 6621.49 4 0 4 -4 65802 3912.03 17 0 -4 4 76928.9 3994.73 4 0 -4 3 34612.6 2569.23 4 0 4 -3 32822.7 2766.99 17 0 -4 3 27770.7 937.236 19 0 4 -2 425257 8648.17 17 0 -4 2 436810 6657.91 18 0 -4 2 443667 7900.27 4 0 -4 1 28248.5 2152.88 18 0 -4 1 27766 2009.28 4 0 4 -1 25047.6 2532.05 3 0 4 -1 24913.7 2406.51 17 0 4 0 484786 8614.35 17 0 4 0 491369 9555.42 3 0 4 1 587.543 1364.36 3 0 4 1 103.615 1166.61 17 0 4 2 225893 5604.58 17 0 4 2 217073 6643.96 3 0 -4 -3 20166.9 2788.24 18 0 4 3 42115.4 2618.2 17 0 4 4 46507.8 2843.44 17 0 4 4 49624.4 2777.67 20 0 4 5 160260 4931.08 20 0 -4 -5 123324 6200.26 18 0 4 6 4753.04 1245.77 20 0 -4 -6 1947.19 1860.44 18 0 -4 -7 194402 8991.64 18 0 4 7 349923 7579.87 20 0 -4 -8 1151.02 1693.67 18 0 4 8 7822.51 1282.77 20 0 4 9 148773 4267.57 24 0 -4 -9 223.953 1443.15 19 0 4 10 7371.33 1196.75 24 0 4 10 7788.7 1254.2 13 0 4 10 5167.91 1252.31 28 0 4 11 33062.2 2357.88 13 0 4 11 34862.4 2336.16 28 0 4 11 33468.5 2297.18 24 0 4 12 65787.8 3216.73 24 0 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74048.2 6617.16 3 2 -10 -1 76259.3 5786.32 22 -2 10 1 74586.7 5814.33 20 -2 10 1 67239.6 4089.98 25 2 -10 -1 68870.2 3831.56 6 2 -10 0 194024 6387.86 6 -2 10 0 194947 9309.43 17 -2 10 0 177540 6135.77 25 -2 10 0 181368 8451.18 20 2 -10 0 207982 9571.8 22 -2 10 0 194412 10404.6 3 2 -10 1 2219.85 2046.51 22 2 -10 1 4697.25 1263.37 6 -2 10 -1 3673.78 1377.89 20 -2 10 -1 3060.84 2132.7 17 -2 10 -1 2613.98 1896.45 3 -2 10 -2 139256 8940.23 3 -2 10 -2 132120 7701.29 17 2 -10 2 129551 5196.23 6 2 -10 3 1490.9 1401.39 6 -2 10 -3 571.051 1312.52 17 -2 10 -3 2388.22 1701.49 3 2 -10 4 81224 4136.24 6 2 -10 5 44745.4 3185.27 6 2 -10 6 36219.5 2778.12 6 2 -10 7 124204 4810.39 6 2 -10 8 3137.73 1145.15 6 2 -10 8 4114.01 1188.58 10 2 -10 9 98044.2 3864.07 11 2 -10 10 2215.48 1014.87 11 2 -10 11 14587.9 1372.88 11 2 -10 12 15195.3 1169.61 11 -2 9 14 2954.8 802.37 24 -2 9 13 60900.3 2600.99 24 -2 9 13 60187.3 2391.12 5 -2 9 12 25389.4 1995.69 5 -2 9 12 23566.2 1894.98 24 -2 9 11 30744.2 2231.73 24 -2 9 11 29189.4 2384.19 5 -2 9 10 82696 3730.22 24 -2 9 9 17011 2003.25 24 -2 9 7 4134.41 1947.93 25 -2 9 6 146321 7890.25 20 2 -9 -6 135764 8571.16 19 -2 9 6 139435 5918.62 25 -2 9 5 6811.44 1827.5 20 -2 9 5 8234.29 2022.4 25 2 -9 -5 4950.77 2128.3 22 2 -9 -5 8401.22 2254.91 19 -2 9 4 83555.6 6080.2 20 2 -9 -4 72871.6 5634.57 22 2 -9 -4 90248.5 6600.73 19 -2 9 4 86920 4650.37 25 2 -9 -3 93407.7 6134.51 19 -2 9 3 87661.5 6036.93 20 2 -9 -3 77041 5553.02 22 -2 9 3 78474.2 4360.97 25 -2 9 2 5390.06 1847.32 25 -2 9 2 4416.87 1975.5 20 2 -9 -2 7094.64 1578.7 19 2 -9 -2 5165 1804.03 22 2 -9 -2 5202.68 1071.85 6 -2 9 2 419.227 1994.16 3 2 -9 -1 158186 5488.87 6 2 -9 -1 170043 8141.12 22 -2 9 1 175749 5993.58 25 -2 9 1 167066 9347.52 3 2 -9 -1 177255 7314.4 19 -2 9 1 156142 7735.41 20 -2 9 1 163806 8008.5 17 2 -9 0 2644.87 3860.84 4 2 -9 0 2864.26 1987.74 22 -2 9 0 1082.5 1663.79 17 -2 9 0 852.985 1411.72 20 -2 9 0 4589.44 1174.06 25 -2 9 0 768.992 2272.84 3 2 -9 0 4078.8 1169.5 6 2 -9 1 123766 7042.87 22 -2 9 -1 103775 5897.56 20 2 -9 1 111624 4578.07 6 -2 9 -1 117332 7765.78 3 2 -9 1 121690 6251.12 4 -2 9 -1 123537 7085.62 17 -2 9 -2 -139.667 2170.11 3 2 -9 2 -142.446 677.782 6 -2 9 -2 -1292.21 1102.77 17 2 -9 2 940.537 2014.1 22 2 -9 2 358.58 1078 4 -2 9 -2 -3502.74 1491.59 20 2 -9 3 60323.2 4390.02 4 -2 9 -3 45638.7 4886.25 3 -2 9 -3 46201.5 4681.95 17 2 -9 3 53701.6 3346.19 6 -2 9 -4 27282.1 4136.62 17 2 -9 4 24950.3 3020.43 4 2 -9 4 24553 2356.95 6 -2 9 -4 20419.6 3507.6 3 2 -9 5 1397.42 1212.19 6 -2 9 -5 2390.28 1127.37 17 -2 9 -5 3581.36 2822.57 3 2 -9 5 -210.741 1170.98 4 2 -9 6 45859.5 3115.88 6 2 -9 7 4954.51 1414.19 6 2 -9 8 38346.6 2675.92 6 2 -9 9 1753.99 1081.32 11 2 -9 10 561.275 948.329 11 2 -9 11 1963.15 1006.31 11 2 -9 12 15329.1 1386.35 11 2 -9 13 10826.3 1051.25 11 -2 8 15 815.031 637.077 24 -2 8 14 61316.9 2546.09 24 -2 8 14 60463.8 2145.71 5 -2 8 13 12642.2 1531.52 24 -2 8 13 10930.3 1310.13 5 -2 8 12 11823.3 1652.34 24 -2 8 12 12982.5 1645.27 5 -2 8 11 98422.6 3983.8 5 -2 8 11 89248.2 3832.46 24 -2 8 10 192.822 996.877 24 -2 8 9 107090 4255.97 24 -2 8 7 56405.7 3770.65 25 2 -8 -7 59470 5709.58 19 -2 8 7 61471.1 4986.41 20 -2 8 6 3701.01 1742.09 25 -2 8 6 2940.11 1801.49 20 2 -8 -6 3260.67 1481.74 19 2 -8 -5 6467.98 2394.01 19 -2 8 5 9948.68 2129.42 20 -2 8 5 10247.6 2001.1 25 -2 8 4 79736.2 4103.31 25 2 -8 -4 76802.6 5612.58 19 -2 8 4 79499.4 5459.16 20 -2 8 3 24312.8 3491.7 3 2 -8 -3 20743.7 2966.47 19 -2 8 3 22231.8 3091.15 20 -2 8 2 138861 6905.03 20 -2 8 2 139677 6821.2 17 2 -8 -2 150205 6880.3 19 -2 8 2 152610 8442.63 3 -2 8 1 17042.7 2428.95 20 -2 8 1 17512.3 2686.56 17 -2 8 1 16034.9 3348.56 3 2 -8 -1 18989.1 2565.88 19 2 -8 0 47267.3 3405.63 19 -2 8 0 39457.2 4433.16 3 -2 8 0 44533.4 3890.3 17 -2 8 0 41499.2 3679.67 20 2 -8 1 2266.4 2684.51 4 -2 8 -1 -1182.97 1027.27 3 -2 8 -1 216.645 865.203 17 -2 8 -1 1835.9 1623.42 20 -2 8 -2 3895.63 1908.93 17 -2 8 -2 2894.24 1563.24 20 2 -8 2 5602.73 1850.89 4 -2 8 -2 3683.89 1692.59 3 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1403.16 20 2 -7 -8 -2277.97 2170.2 19 -2 7 7 155.095 1248.33 25 -2 7 7 2522.74 1203.97 20 2 -7 -7 2840.61 1463.98 19 -2 7 6 7293.05 1963.48 20 2 -7 -6 6460.88 2143.53 19 -2 7 6 8726.51 1803.99 25 -2 7 5 44011.1 3812.13 20 2 -7 -5 38474.8 4149.84 19 -2 7 4 103345 5598.16 20 2 -7 -4 99249.7 5974.88 19 2 -7 -3 46278.3 3911.43 19 -2 7 3 49546.6 3932.52 20 -2 7 3 50865.1 4860.98 3 -2 7 3 45821.5 3504.38 17 -2 7 2 154619 6388.85 17 -2 7 2 168511 6758.66 20 -2 7 2 180141 8585.95 3 2 -7 -2 165507 6677.08 19 2 -7 -1 4083.41 1442.96 19 -2 7 1 3133.19 2387.62 3 -2 7 1 2460.27 1618.38 17 -2 7 1 3506.27 1457.8 20 -2 7 0 3913.36 1519.67 17 -2 7 0 4693.45 1424.51 20 2 -7 0 4291.91 1264.67 19 -2 7 0 4966.21 2442.67 3 -2 7 -1 166421 6198.62 20 -2 7 -1 181403 7409.12 17 -2 7 -1 180756 8273.52 3 2 -7 1 177717 5558.32 19 2 -7 1 176925 7280.24 4 -2 7 -2 1770.51 1613.33 3 2 -7 2 -68.3134 2390.33 4 -2 7 -2 -138.623 1188.06 17 -2 7 -2 441.272 1092.18 20 -2 7 -3 190220 6148.34 20 2 -7 3 212382 7590.56 4 -2 7 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53824.6 2952.25 24 -2 6 9 7415.63 1329.25 24 -2 6 9 9710.42 2025.52 20 2 -6 -9 10720.9 2375.31 19 2 -6 -8 23939.4 3726.17 19 -2 6 8 22901 2768.57 20 -2 6 8 23821.2 1905.62 24 2 -6 -7 119854 7087.06 19 -2 6 7 121229 5789.38 20 2 -6 -6 2379.46 2604.58 18 2 -6 -6 4062.99 1803.92 19 -2 6 6 3093.9 1475.95 20 -2 6 5 269306 8199.98 20 2 -6 -5 294653 9832.43 19 2 -6 -4 4552.52 2423.34 18 -2 6 4 4923.56 1641.71 20 2 -6 -4 4642.84 1741.54 19 -2 6 4 5951.22 2159.57 3 -2 6 3 237033 7351.45 20 -2 6 3 235646 9087.88 3 -2 6 3 229386 6606.24 17 2 -6 -3 228799 7694.25 19 2 -6 -2 61378.6 3853.49 19 -2 6 2 60455.5 3699.88 20 -2 6 2 66263.5 4964.01 3 -2 6 2 55281.7 3487.83 17 -2 6 1 90563.8 4641.33 17 -2 6 1 94668.3 5934.01 3 2 -6 -1 88399.7 4269.51 19 -2 6 1 96251.4 4585.73 20 -2 6 0 313161 10141.1 3 -2 6 0 300482 7563.76 20 -2 6 0 313941 8670.27 17 2 -6 0 311458 7301.08 19 -2 6 -1 26575.8 2782.11 17 2 -6 1 23454 1992.05 19 -2 6 -1 24243.6 3225.38 3 -2 6 -1 22349 2235.68 20 2 -6 2 368995 9613.39 4 -2 6 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1126.22 24 -2 5 15 47478.9 2466.16 24 -2 5 14 -280.9 997.502 24 -2 5 13 115526 3616.38 5 -2 5 13 115966 4216.67 24 -2 5 12 1707.6 1113.99 24 -2 5 12 2358.63 1026.82 5 -2 5 11 57063.5 3071.49 24 -2 5 11 59244.7 2923.08 5 2 -5 -10 4871.04 2329.35 18 2 -5 -10 -148.932 1039.72 19 2 -5 -9 23172.6 4113.69 18 -2 5 9 37545.4 2370.25 24 2 -5 -9 23790.2 3033.03 19 -2 5 9 33960 3031.34 20 2 -5 -8 200689 9529.02 18 2 -5 -8 218237 9050.55 19 -2 5 8 214245 7106.49 20 2 -5 -7 7703.88 2087.4 18 2 -5 -7 7087.23 1998.18 19 -2 5 7 6115.72 1472.41 20 2 -5 -6 349432 10305.1 19 -2 5 6 333688 8441.73 20 2 -5 -5 2766.42 1930.98 18 -2 5 5 2583.54 1110.7 20 2 -5 -5 3572.75 1603.75 19 2 -5 -4 95149.8 4830.14 19 -2 5 4 90657.4 4276.82 20 -2 5 4 92032.2 5214.45 3 -2 5 4 90142 3396.8 17 -2 5 3 114761 5948.52 3 -2 5 3 109707 4550.86 20 2 -5 -3 107618 4858.98 19 -2 5 3 111205 3937.35 17 -2 5 2 22759.1 2266.96 20 -2 5 2 23451.2 3068.03 3 2 -5 -2 22883.2 2317.94 19 2 -5 -2 24431.2 2552.49 18 -2 5 2 23569.3 2081.47 17 2 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12 8625.14 1408.94 13 2 -5 12 9997.88 1722.6 11 2 -5 12 5383.56 1951.1 15 2 -5 13 26314.2 1956.47 13 2 -5 13 27339.2 2800.05 15 2 -5 13 29855.5 2326.61 11 2 -5 14 6045.73 1119.34 13 2 -5 14 6234.14 1224.94 11 2 -5 15 13532.3 1189.64 13 2 -5 15 13156.6 1237.47 11 -2 4 16 70523 2859.09 24 -2 4 15 -1030.21 948.009 24 -2 4 14 85021.5 3550.99 24 -2 4 13 10444.7 1638.78 24 -2 4 12 19924.2 1992.68 24 -2 4 12 21139.1 1845.44 5 -2 4 11 47922.7 2575.47 5 -2 4 11 45827.3 2790.65 24 -2 4 10 18980.6 1847.12 24 -2 4 10 16914.3 1763.01 13 -2 4 9 151206 5737.4 20 -2 4 9 160441 4521.71 24 2 -4 -8 8981.27 2031.33 18 -2 4 8 3883.33 1245.82 20 2 -4 -8 5946.82 1722.64 19 2 -4 -7 178894 7074.48 19 -2 4 7 163834 5603.39 20 -2 4 6 19674.7 2094.93 20 2 -4 -6 21783.6 2569.26 19 2 -4 -6 24894.8 2669.79 18 2 -4 -5 43663.8 3371.99 18 2 -4 -5 38285.2 3243.09 19 -2 4 5 37396.1 2665.88 20 -2 4 4 188193 4055.35 17 -2 4 4 194947 5535.41 20 2 -4 -4 198342 6354.35 19 -2 4 4 199212 6672.75 3 -2 4 3 17817.8 2476.81 3 -2 4 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17 2 -4 9 349.057 611.594 4 2 -4 10 -276.998 889.035 13 2 -4 10 1911.54 1199.47 4 2 -4 10 536.404 1034.61 11 2 -4 11 55096.9 4177.36 15 2 -4 11 58185.7 3148.95 13 2 -4 11 56205.6 3386.08 11 2 -4 12 6606.03 1434.61 13 2 -4 12 5891.41 1473.96 11 2 -4 12 2539.14 1974.56 15 2 -4 13 50224.8 3781.18 15 2 -4 13 51566 2881.3 13 2 -4 13 51772.8 3112.96 11 2 -4 14 2585.11 1081.33 13 2 -4 14 1796.02 975.875 11 2 -4 15 8161.43 1074 11 2 -4 15 7856.36 1098.99 13 2 -4 16 13770.5 1037 13 -2 3 17 62996.8 2292.67 24 -2 3 16 -782.524 1293.55 24 -2 3 15 44207.9 2628.38 24 -2 3 14 18227.5 1894.11 24 -2 3 13 13062.7 1761.05 24 -2 3 12 98682.6 4000.46 24 -2 3 12 92543.2 4150.61 13 -2 3 11 1201.69 1099.99 13 -2 3 11 1246.17 801.546 5 -2 3 11 1869.83 1070.15 24 -2 3 10 112635 3619.62 5 2 -3 -10 107716 5844.3 19 -2 3 10 108129 3874.53 24 -2 3 10 97959 3958.63 13 2 -3 -9 867.962 686.138 19 -2 3 9 154.596 915.32 20 2 -3 -9 874.923 857.961 18 -2 3 8 76074.5 3777.66 20 2 -3 -8 89347.8 5334.39 18 2 -3 -8 82431.9 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22 -13 -2 1 20560.6 2540.35 21 13 2 0 4930.39 903.174 8 -13 -2 0 5785.51 1273.44 22 -13 -2 0 5089.55 1733.99 21 13 2 1 2446.7 654.778 9 13 2 1 1376.32 681.854 8 -13 -2 -1 2083.02 1006.17 22 -13 -2 -1 2286.41 1474.41 21 13 2 2 65141.9 2606.9 8 -13 -2 -2 66194.4 2983.89 22 -13 -2 -2 64837 3474.98 21 13 2 2 59682.7 3339.47 26 13 2 2 60671.4 2315.04 9 13 2 3 -19.7181 516.436 9 -13 -2 -3 -960.619 1038.23 22 -13 -2 -3 549.778 985.69 21 -13 -2 -4 62644.7 2652.11 22 -13 -2 -4 61947.2 2838.23 21 13 2 4 61028.9 2173.08 9 13 2 5 1627.84 534.672 9 -13 -2 -5 1629.2 770.86 22 -13 -3 8 5139.62 785.166 15 -13 -3 8 4645.99 871.399 12 -13 -3 7 3612.1 1001.84 12 13 3 -7 -58.2635 5881.5 26 -13 -3 6 83037.2 2874.76 14 -13 -3 6 76128.7 3815.31 21 13 3 -6 81640.9 7685.86 26 -13 -3 5 1371.66 913.882 14 -13 -3 5 970.697 1389.33 21 -13 -3 4 104701 4975.01 21 13 3 -4 87253.3 8775.96 26 -13 -3 3 459.787 1522.51 21 -13 -3 2 48751.5 2389.53 22 -13 -3 2 47098.6 3568.61 21 -13 -3 1 13004.5 1492.17 22 -13 -3 1 12000.3 2243.65 21 -13 -3 0 8984.37 1331.56 22 -13 -3 0 10839.4 1929 21 -13 -3 -1 81926 3216.3 22 -13 -3 -1 83300.4 4031.76 21 13 3 1 89594.8 3981.34 26 13 3 2 833.123 426.574 9 -13 -3 -2 280.1 844.892 22 -13 -3 -2 564.516 1036.76 21 -13 -3 -3 75480.6 2935.49 22 -13 -3 -3 75774.6 3372.45 21 13 3 3 68122.8 3244.91 26 13 3 3 74172.2 2288 9 13 3 4 2743.04 564.852 9 -13 -3 -4 1440.13 670.187 22 -13 -3 -5 27422.7 1555.95 22 13 3 5 27360.8 1368.09 28 -13 -4 8 4019.86 803.687 15 -13 -4 8 5755.45 801.335 12 -13 -4 7 53170.1 2073.03 12 13 4 -7 25295.8 4673.04 26 -13 -4 6 249.293 1261.76 21 -13 -4 6 -1076.46 760.524 12 -13 -4 5 75772.3 4002.22 21 -13 -4 5 77890.4 2778.83 12 -13 -4 4 1176.33 1658.71 21 -13 -4 4 544.074 870.802 12 -13 -4 3 42711.5 3403.07 21 -13 -4 3 45231.9 2119.17 12 -13 -4 2 10553.4 2148.12 21 -13 -4 2 12702.1 1217.84 12 -13 -4 1 1444.58 888.859 22 -13 -4 1 681.653 1343.47 21 -13 -4 0 63838.3 2792.24 22 -13 -4 0 68589.4 3876.43 21 -13 -4 -1 2900.28 1020.93 22 -13 -4 -1 3203.58 1419.24 21 13 4 1 4606.61 1777.56 26 -13 -4 -2 65481.6 2759.61 22 -13 -4 -2 69432.9 3396.65 21 13 4 2 64588.5 3291.05 26 -13 -4 -3 420.39 630.208 22 -13 -4 -4 10585.1 1087.43 22 13 4 4 10762.2 946.497 28 -13 -5 7 713.282 527.968 12 -13 -5 6 18536.4 1314.71 12 13 5 -6 3386.27 2921.33 25 -13 -5 5 -620.628 1449.34 21 -13 -5 5 261.317 709.201 12 13 5 -5 1928.16 2931.44 25 -13 -5 4 2790.6 1653.4 21 -13 -5 4 2247.86 798.109 12 -13 -5 3 961.09 1570.95 21 -13 -5 3 2518.39 744.417 12 -13 -5 2 5044.74 1687.24 21 -13 -5 2 3791.02 714.876 12 -13 -5 1 34310.8 1953.38 22 -13 -5 1 36387.8 2986.08 21 -13 -5 0 19484 1536.98 22 -13 -5 0 18628.8 2232.44 21 13 5 0 21236.7 2162.56 26 -13 -5 -1 15297 1466.28 22 -13 -5 -1 16184.6 1578.7 21 -13 -5 -2 4618.65 1004.17 22 -13 -5 -2 4880.65 839.178 21 13 5 2 6664.91 851.165 28 13 5 2 2874.04 1390.66 26 -13 -5 -3 551.433 707.915 22 13 5 3 580.366 491.855 28 13 5 3 -705.233 959.133 26 -13 -6 5 11512.8 976.945 12 -13 -6 4 678.247 433.225 12 13 6 -4 2933.01 1358.45 26 -13 -6 3 35470.1 2770.71 21 13 6 -3 37978 2304.59 26 -13 -6 2 3964.55 1350.64 21 13 6 -2 6241.31 1555.91 26 -13 -6 1 28237.7 2375.54 21 13 6 -1 25240.8 2066.95 26 -13 -6 0 2204.9 785.647 22 -13 -6 0 3269.28 1222.76 21 -13 -6 -1 14556.7 1301.01 22 13 6 1 12033.1 1603.18 26 13 6 2 16739.7 1543.1 26 -14 3 2 14944 1630.85 21 -14 3 1 35104 2092.51 21 -14 3 0 -434.444 809.29 21 -14 3 -1 7064.36 1125.79 21 -14 2 3 430.209 962.262 21 -14 2 2 60611.8 2876.31 21 -14 2 1 4414.66 1164.43 21 14 -2 0 11068.6 922.369 8 -14 2 0 10905.6 1075.88 22 -14 2 0 10157.6 1401.52 21 14 -2 1 45410.2 1737.77 8 -14 2 -1 44877.3 1904.59 22 -14 2 -1 41234.1 2261.35 21 -14 2 -2 147.295 543.575 21 14 -1 -5 13894.5 5415.45 26 -14 1 4 612.024 869.307 21 -14 1 3 45365.6 2579.12 21 -14 1 2 5078.26 1423.58 21 -14 1 1 4242.76 1299.72 21 14 -1 0 27104.9 1370.4 8 -14 1 0 28208.4 1624.05 22 -14 1 0 26064.5 2041.81 21 14 -1 1 3086.59 647.714 8 -14 1 -1 2113.18 778.277 22 -14 1 -1 2631.68 961.67 21 14 -1 2 40625.5 1633.94 8 -14 1 -2 39024 1831.04 22 -14 1 -2 38832.7 2151.27 21 14 0 -6 5668.51 5260.71 26 -14 0 4 3651.54 1298.57 21 -14 0 3 3339.32 1273.07 21 -14 0 2 2869.69 1077.51 21 14 0 -2 35264.4 2493.69 26 -14 0 1 18381.7 1877.18 21 14 0 -1 25546.1 2043.83 26 14 0 0 6682.75 785.484 8 -14 0 0 6431.49 942.808 22 -14 0 0 5958.43 1357.71 21 14 0 1 12654.1 991.618 8 -14 0 -1 12846.1 1190.02 22 -14 0 -1 12604.9 1522.29 21 -14 0 -2 3034.61 823.459 22 -14 0 -2 4078.6 992.342 21 -14 -1 4 2942.27 1312.31 21 -14 -1 3 40061.5 2721.49 21 -14 -1 2 4126.39 1382.76 21 14 1 -2 36898.8 2530.96 26 -14 -1 1 26081.6 2251.73 21 14 1 -1 35843.1 2354.86 26 -14 -1 0 -1350.02 804.972 22 -14 -1 0 -430.247 936.553 21 14 1 0 -68.7063 1329.7 26 -14 -1 -1 5936.53 1008.37 22 -14 -1 -1 6971.25 1272.74 21 -14 -1 -2 13405.6 1227.98 22 -14 -1 -2 15636.7 1491.73 21 -14 -2 5 834.236 544.943 12 -14 -2 4 92018.5 3725.86 21 -14 -2 4 88692 2471.67 12 -14 -2 3 688.179 1173.04 21 -14 -2 3 -623.082 506.329 12 -14 -2 2 53457.1 3107.23 21 14 2 -2 78685 3205.34 26 -14 -2 1 5905.16 1404.43 21 14 2 -1 13400.9 1758.72 26 -14 -2 0 10358.2 1067.91 22 -14 -2 0 9830.04 1533.4 21 14 2 0 7823.11 1625.68 26 -14 -2 -1 39376.8 1815.77 22 -14 -2 -1 42966.6 2517.35 21 14 3 -5 143686 3720.52 26 -14 -3 4 -419.445 1045.54 21 14 3 -4 23404.2 1943.22 26 -14 -3 3 65228 3230.13 21 14 3 -3 85428.8 3148.43 26 -14 -3 2 3319.4 1416.77 21 14 3 -2 13706.1 1678.09 26 -14 -3 1 14908.5 1808.88 21 14 3 -1 16740.2 1832.31 26 -14 -3 0 62685.1 3013.29 21 14 3 0 60244.4 2661.18 26 -14 -4 3 80.6553 779.463 21 14 4 -3 4664.19 1276.98 26 -14 -4 2 1553.3 984.898 21 14 4 -2 1538.97 1080.98 26 -14 -4 1 47259.3 2581.08 21 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -2 0 9 0.0314 -1.8932 -0.3452 9.0610 -0.2221 -0.1893 0.9565 4 -3 6 0.0433 4.4135 -2.7879 6.1286 0.4616 0.3954 0.7941 6 -2 -6 0.0388 5.7251 -1.7239 -6.4056 0.6283 0.5371 -0.5628 -3 2 -8 0.0387 -3.0390 2.3538 -7.5131 -0.3110 -0.2668 -0.9122 -7 3 0 0.0407 -6.9623 3.1171 0.0474 -0.7481 -0.6401 -0.1747 2 3 8 0.0226 2.2203 3.2759 7.5686 -0.3397 0.4927 0.8012 3 7 -4 0.0080 3.0333 6.9515 -3.5187 -0.5048 0.7336 -0.4551 -3 -7 2 0.0072 -3.3010 -7.2262 1.9327 0.5437 -0.7900 0.2832 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 C53 Ir1 S1 167.51(16) . . C53 Ir1 S1 99.14(17) . 2_556 C51 Ir1 S1 112.01(17) . . C51 Ir1 S1 159.98(17) . 2_556 C51 Ir1 C53 64.6(2) . . C54 Ir1 S1 95.80(17) . 2_556 C54 Ir1 S1 128.52(17) . . C54 Ir1 C53 39.0(2) . . C54 Ir1 C51 64.3(2) . . N1 Ir1 S1 80.45(14) . 2_556 N1 Ir1 S1 81.38(15) . . N1 Ir1 C53 111.0(2) . . N1 Ir1 C51 115.4(2) . . N1 Ir1 C54 149.3(2) . . C52 Ir1 S1 145.00(19) . . C52 Ir1 S1 133.06(19) . 2_556 C52 Ir1 C53 38.4(2) . . C52 Ir1 C51 38.2(2) . . C52 Ir1 C54 64.2(2) . . C52 Ir1 N1 96.1(2) . . C55 Ir1 S1 125.21(16) . 2_556 C55 Ir1 S1 105.56(17) . . C55 Ir1 C53 63.9(2) . . C55 Ir1 C51 38.4(2) . . C55 Ir1 C54 37.5(2) . . C55 Ir1 N1 153.8(2) . . C55 Ir1 C52 63.6(2) . . C41 Ir2 S2 96.98(17) . 2_465 C41 Ir2 S2 165.11(19) . . N3 Ir2 S2 80.22(14) 2_465 2_465 N3 Ir2 S2 82.05(14) 2_465 . N3 Ir2 C41 112.6(2) 2_465 . C44 Ir2 S2 126.30(17) . 2_465 C44 Ir2 S2 104.38(15) . . C44 Ir2 C41 64.0(2) . . C44 Ir2 N3 153.0(2) . 2_465 C45 Ir2 S2 95.61(16) . 2_465 C45 Ir2 S2 126.53(18) . . C45 Ir2 C41 38.6(3) . . C45 Ir2 N3 150.6(2) . 2_465 C45 Ir2 C44 37.7(2) . . C42 Ir2 S2 146.41(18) . . C42 Ir2 S2 130.59(18) . 2_465 C42 Ir2 C41 38.9(2) . . C42 Ir2 N3 96.3(2) . 2_465 C42 Ir2 C44 63.7(2) . . C42 Ir2 C45 64.3(2) . . C43 Ir2 S2 159.17(17) . 2_465 C43 Ir2 S2 112.86(16) . . C43 Ir2 C41 64.5(2) . . C43 Ir2 N3 114.8(2) . 2_465 C43 Ir2 C44 38.4(2) . . C43 Ir2 C45 64.1(2) . . C43 Ir2 C42 37.9(2) . . C9 S1 Ir1 97.44(19) . 2_556 C9 S1 Ir1 107.49(19) . . C29 S2 Ir2 97.5(2) . 2_465 C29 S2 Ir2 108.18(19) . . C31 N4 C29 124.6(6) . . N4 C29 S2 125.1(5) . . C24 C29 S2 112.6(4) . . C24 C29 N4 122.2(6) . . C31 C36 H36 119.8(4) . . C35 C36 H36 119.8(4) . . C35 C36 C31 120.4(6) . . C36 C31 N4 116.1(6) . . C32 C31 N4 124.7(6) . . C32 C31 C36 119.0(6) . . H35 C35 C36 120.1(4) . . C34 C35 C36 119.8(6) . . C34 C35 H35 120.1(4) . . C9 N2 C11 123.5(5) . . N3 C24 C29 118.7(5) . . C23 C24 C29 131.7(6) . . C23 C24 N3 109.2(5) . . C54 C53 Ir1 70.6(3) . . C52 C53 Ir1 71.5(4) . . C52 C53 C54 107.1(5) . . C58 C53 Ir1 127.2(4) . . C58 C53 C54 127.0(6) . . C58 C53 C52 125.7(6) . . H59b C59 H59a 109.5 . . H59c C59 H59a 109.5 . . H59c C59 H59b 109.5 . . C54 C59 H59a 109.5 . . C54 C59 H59b 109.5 . . C54 C59 H59c 109.5 . . C52 C51 Ir1 70.4(3) . . C55 C51 Ir1 70.8(3) . . C55 C51 C52 106.5(5) . . C56 C51 Ir1 131.2(5) . . C56 C51 C52 127.5(6) . . C56 C51 C55 125.3(6) . . C16 C11 N2 123.2(6) . . C12 C11 N2 117.8(5) . . C12 C11 C16 118.8(6) . . H60b C60 H60a 109.5 . . H60c C60 H60a 109.5 . . H60c C60 H60b 109.5 . . C55 C60 H60a 109.5 . . C55 C60 H60b 109.5 . . C55 C60 H60c 109.5 . . H16 C16 C11 120.1(4) . . C15 C16 C11 119.7(6) . . C15 C16 H16 120.1(4) . . C45 C41 Ir2 70.9(3) . . C42 C41 Ir2 71.3(3) . . C42 C41 C45 107.2(6) . . C46 C41 Ir2 125.9(4) . . C46 C41 C45 127.9(6) . . C46 C41 C42 124.8(6) . . N2 C9 S1 123.9(4) . . C4 C9 S1 112.7(4) . . C4 C9 N2 123.4(5) . . C53 C54 Ir1 70.4(3) . . C59 C54 Ir1 123.4(4) . . C59 C54 C53 124.8(6) . . C55 C54 Ir1 72.5(3) . . C55 C54 C53 108.3(5) . . C55 C54 C59 126.8(6) . . H12 C12 C11 119.6(4) . . C13 C12 C11 120.8(6) . . C13 C12 H12 119.6(4) . . C4 N1 Ir1 119.1(4) 2_556 . C1 N1 Ir1 131.8(4) . . C1 N1 C4 108.7(5) . 2_556 C24 N3 Ir2 119.8(4) . 2_465 C21 N3 Ir2 131.5(4) . 2_465 C21 N3 C24 108.3(5) . . C49 C44 Ir2 130.9(4) . . C45 C44 Ir2 69.6(3) . . C45 C44 C49 126.3(6) . . C43 C44 Ir2 71.0(3) . . C43 C44 C49 124.9(5) . . C43 C44 C45 108.3(5) . . C22 C21 N3 108.0(6) . . C25 C21 N3 123.8(6) . . C25 C21 C22 128.2(6) . . C53 C52 Ir1 70.1(3) . . C51 C52 Ir1 71.4(3) . . C51 C52 C53 109.0(5) . . C57 C52 Ir1 123.7(4) . . C57 C52 C53 124.0(6) . . C57 C52 C51 127.0(6) . . C51 C55 Ir1 70.7(3) . . C60 C55 Ir1 130.8(4) . . C60 C55 C51 124.3(6) . . C54 C55 Ir1 70.1(3) . . C54 C55 C51 109.1(5) . . C54 C55 C60 126.3(6) . . C1 C2 H2 125.8(4) 2_556 . C3 C2 H2 125.8(3) . . C3 C2 C1 108.4(5) . 2_556 H49a C49 C44 109.5 . . H49b C49 C44 109.5 . . H49b C49 H49a 109.5 . . H49c C49 C44 109.5 . . H49c C49 H49a 109.5 . . H49c C49 H49b 109.5 . . C41 C45 Ir2 70.5(3) . . C44 C45 Ir2 72.7(3) . . C44 C45 C41 108.9(6) . . C50 C45 Ir2 123.7(4) . . C50 C45 C41 126.4(6) . . C50 C45 C44 124.7(6) . . N1 C4 C9 119.2(5) 2_556 . C3 C4 C9 131.3(6) . . C3 C4 N1 109.1(5) . 2_556 C2 C1 N1 108.5(6) 2_556 . C5 C1 N1 123.5(6) . . C5 C1 C2 127.9(6) . 2_556 H32 C32 C31 120.0(4) . . C33 C32 C31 120.0(6) . . C33 C32 H32 120.0(4) . . C41 C42 Ir2 69.8(3) . . C43 C42 Ir2 72.3(3) . . C43 C42 C41 108.7(6) . . C47 C42 Ir2 125.2(5) . . C47 C42 C41 125.1(6) . . C47 C42 C43 126.2(6) . . H22 C22 C21 125.8(4) . . C23 C22 C21 108.5(6) . . C23 C22 H22 125.8(4) . . H15 C15 C16 119.5(4) . . C14 C15 C16 120.9(6) . . C14 C15 H15 119.5(4) . . H26b C26 H26a 109.5 . . H26c C26 H26a 109.5 . . H26c C26 H26b 109.5 . . C23 C26 H26a 109.5 . . C23 C26 H26b 109.5 . . C23 C26 H26c 109.5 . . H6b C6 H6a 109.5 . . H6c C6 H6a 109.5 . . H6c C6 H6b 109.5 . . C3 C6 H6a 109.5 . . C3 C6 H6b 109.5 . . C3 C6 H6c 109.5 . . H33 C33 C32 119.4(4) . . C34 C33 C32 121.2(6) . . C34 C33 H33 119.4(4) . . H56a C56 C51 109.5 . . H56b C56 C51 109.5 . . H56b C56 H56a 109.5 . . H56c C56 C51 109.5 . . H56c C56 H56a 109.5 . . H56c C56 H56b 109.5 . . H48b C48 H48a 109.5 . . H48c C48 H48a 109.5 . . H48c C48 H48b 109.5 . . C43 C48 H48a 109.5 . . C43 C48 H48b 109.5 . . C43 C48 H48c 109.5 . . H46a C46 C41 109.5 . . H46b C46 C41 109.5 . . H46b C46 H46a 109.5 . . H46c C46 C41 109.5 . . H46c C46 H46a 109.5 . . H46c C46 H46b 109.5 . . H50a C50 C45 109.5 . . H50b C50 C45 109.5 . . H50b C50 H50a 109.5 . . H50c C50 C45 109.5 . . H50c C50 H50a 109.5 . . H50c C50 H50b 109.5 . . C44 C43 Ir2 70.6(3) . . C42 C43 Ir2 69.8(3) . . C42 C43 C44 106.9(5) . . C48 C43 Ir2 131.0(5) . . C48 C43 C44 125.5(6) . . C48 C43 C42 127.1(6) . . H25a C25 C21 109.5 . . H25b C25 C21 109.5 . . H25b C25 H25a 109.5 . . H25c C25 C21 109.5 . . H25c C25 H25a 109.5 . . H25c C25 H25b 109.5 . . H5a C5 C1 109.5 . . H5b C5 C1 109.5 . . H5b C5 H5a 109.5 . . H5c C5 C1 109.5 . . H5c C5 H5a 109.5 . . H5c C5 H5b 109.5 . . H58a C58 C53 109.5 . . H58b C58 C53 109.5 . . H58b C58 H58a 109.5 . . H58c C58 C53 109.5 . . H58c C58 H58a 109.5 . . H58c C58 H58b 109.5 . . C4 C3 C2 105.3(5) . . C6 C3 C2 127.0(6) . . C6 C3 C4 127.8(6) . . C22 C23 C24 106.0(6) . . C26 C23 C24 128.2(6) . . C26 C23 C22 125.8(6) . . H13 C13 C12 120.2(4) . . C14 C13 C12 119.7(6) . . C14 C13 H13 120.2(4) . . C33 C34 C35 119.4(6) . . H34 C34 C35 120.3(4) . . H34 C34 C33 120.3(4) . . C13 C14 C15 119.9(6) . . H14 C14 C15 120.0(4) . . H14 C14 C13 120.0(4) . . H57a C57 C52 109.5 . . H57b C57 C52 109.5 . . H57b C57 H57a 109.5 . . H57c C57 C52 109.5 . . H57c C57 H57a 109.5 . . H57c C57 H57b 109.5 . . H47a C47 C42 109.5 . . H47b C47 C42 109.5 . . H47b C47 H47a 109.5 . . H47c C47 C42 109.5 . . H47c C47 H47a 109.5 . . H47c C47 H47b 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ir1 S1 2.3898(15) . Ir1 S1 2.3521(14) 2_556 Ir1 C53 2.179(6) . Ir1 C51 2.210(6) . Ir1 C54 2.181(6) . Ir1 N1 2.091(5) . Ir1 C52 2.198(6) . Ir1 C55 2.212(6) . Ir2 S2 2.3953(13) . Ir2 S2 2.3711(13) 2_465 Ir2 C41 2.165(6) . Ir2 N3 2.089(5) 2_465 Ir2 C44 2.213(6) . Ir2 C45 2.172(6) . Ir2 C42 2.186(6) . Ir2 C43 2.219(6) . S1 C9 1.833(6) . S2 C29 1.836(7) . N4 C29 1.277(8) . N4 C31 1.419(8) . C29 C24 1.446(8) . C36 H36 0.9300 . C36 C31 1.401(9) . C36 C35 1.396(9) . C31 C32 1.402(9) . C35 H35 0.9300 . C35 C34 1.393(10) . N2 C11 1.418(8) . N2 C9 1.281(8) . C24 N3 1.382(8) . C24 C23 1.394(9) . C53 C54 1.456(9) . C53 C52 1.439(9) . C53 C58 1.501(9) . C59 H59a 0.9600 . C59 H59b 0.9600 . C59 H59c 0.9600 . C59 C54 1.505(8) . C51 C52 1.442(10) . C51 C55 1.456(8) . C51 C56 1.491(9) . C11 C16 1.410(9) . C11 C12 1.391(9) . C60 H60a 0.9600 . C60 H60b 0.9600 . C60 H60c 0.9600 . C60 C55 1.504(9) . C16 H16 0.9300 . C16 C15 1.378(9) . C41 C45 1.434(10) . C41 C42 1.448(9) . C41 C46 1.499(9) . C9 C4 1.436(8) . C54 C55 1.412(9) . C12 H12 0.9300 . C12 C13 1.391(9) . N1 C4 1.374(8) 2_556 N1 C1 1.349(8) . N3 C21 1.355(8) . C44 C49 1.487(9) . C44 C45 1.417(8) . C44 C43 1.458(9) . C21 C22 1.403(10) . C21 C25 1.497(9) . C52 C57 1.502(9) . C2 H2 0.9300 . C2 C1 1.393(9) 2_556 C2 C3 1.404(9) . C49 H49a 0.9600 . C49 H49b 0.9600 . C49 H49c 0.9600 . C45 C50 1.506(9) . C4 C3 1.405(8) . C1 C5 1.492(9) . C32 H32 0.9300 . C32 C33 1.379(9) . C42 C43 1.432(9) . C42 C47 1.494(10) . C22 H22 0.9300 . C22 C23 1.389(9) . C15 H15 0.9300 . C15 C14 1.385(10) . C26 H26a 0.9600 . C26 H26b 0.9600 . C26 H26c 0.9600 . C26 C23 1.512(10) . C6 H6a 0.9600 . C6 H6b 0.9600 . C6 H6c 0.9600 . C6 C3 1.500(9) . C33 H33 0.9300 . C33 C34 1.391(10) . C56 H56a 0.9600 . C56 H56b 0.9600 . C56 H56c 0.9600 . C48 H48a 0.9600 . C48 H48b 0.9600 . C48 H48c 0.9600 . C48 C43 1.503(9) . C46 H46a 0.9600 . C46 H46b 0.9600 . C46 H46c 0.9600 . C50 H50a 0.9600 . C50 H50b 0.9600 . C50 H50c 0.9600 . C25 H25a 0.9600 . C25 H25b 0.9600 . C25 H25c 0.9600 . C5 H5a 0.9600 . C5 H5b 0.9600 . C5 H5c 0.9600 . C58 H58a 0.9600 . C58 H58b 0.9600 . C58 H58c 0.9600 . C13 H13 0.9300 . C13 C14 1.386(9) . C34 H34 0.9300 . C14 H14 0.9300 . C57 H57a 0.9600 . C57 H57b 0.9600 . C57 H57c 0.9600 . C47 H47a 0.9600 . C47 H47b 0.9600 . C47 H47c 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 Ir1 C53 C54 C59 -117.7(3) . . . . Ir1 C53 C54 C55 62.9(4) . . . . Ir1 C53 C52 C51 -61.1(3) . . . . Ir1 C53 C52 C57 117.8(4) . . . . Ir1 C51 C52 C53 60.3(4) . . . . Ir1 C51 C52 C57 -118.6(4) . . . . Ir1 C51 C55 C60 126.8(3) . . . . Ir1 C51 C55 C54 -59.8(4) . . . . Ir1 C54 C53 C52 -62.6(4) . . . . Ir1 C54 C53 C58 122.4(4) . . . . Ir1 C54 C55 C51 60.2(4) . . . . Ir1 C54 C55 C60 -126.6(3) . . . . Ir1 N1 C4 C9 -13.7(5) . . 2_556 2_556 Ir1 N1 C4 C3 172.9(5) . . 2_556 2_556 Ir1 N1 C1 C2 -173.0(6) . . . 2_556 Ir1 N1 C1 C5 9.0(6) . . . . Ir1 C52 C53 C54 62.0(3) . . . . Ir1 C52 C53 C58 -123.0(4) . . . . Ir1 C52 C51 C55 -62.1(4) . . . . Ir1 C52 C51 C56 127.5(4) . . . . Ir1 C55 C51 C52 61.8(4) . . . . Ir1 C55 C51 C56 -127.5(4) . . . . Ir1 C55 C54 C53 -61.6(4) . . . . Ir1 C55 C54 C59 119.0(3) . . . . Ir2 C41 C45 C44 -63.0(4) . . . . Ir2 C41 C45 C50 118.0(4) . . . . Ir2 C41 C42 C43 62.2(4) . . . . Ir2 C41 C42 C47 -119.4(4) . . . . Ir2 N3 C24 C29 -13.2(5) 2_465 . . . Ir2 N3 C24 C23 173.5(5) 2_465 . . . Ir2 N3 C21 C22 -173.1(6) 2_465 . . . Ir2 N3 C21 C25 8.2(6) 2_465 . . . Ir2 C44 C45 C41 61.5(3) . . . . Ir2 C44 C45 C50 -119.5(3) . . . . Ir2 C44 C43 C42 -60.6(4) . . . . Ir2 C44 C43 C48 127.1(4) . . . . Ir2 C45 C41 C42 62.5(4) . . . . Ir2 C45 C41 C46 -121.1(4) . . . . Ir2 C45 C44 C49 126.4(3) . . . . Ir2 C45 C44 C43 -60.7(3) . . . . Ir2 C42 C41 C45 -62.3(4) . . . . Ir2 C42 C41 C46 121.2(4) . . . . Ir2 C42 C43 C44 61.2(3) . . . . Ir2 C42 C43 C48 -126.8(4) . . . . Ir2 C43 C44 C49 -127.2(3) . . . . Ir2 C43 C44 C45 59.8(4) . . . . Ir2 C43 C42 C41 -60.6(4) . . . . Ir2 C43 C42 C47 121.0(4) . . . . S1 C9 N2 C11 2.1(6) . . . . S1 C9 C4 N1 14.2(5) . . . 2_556 S1 C9 C4 C3 -157.4(4) . . . . S2 C29 N4 C31 -3.8(7) . . . . S2 C29 C24 N3 -14.9(5) . . . . S2 C29 C24 C23 156.6(4) . . . . N4 C29 C24 N3 168.0(6) . . . . N4 C29 C24 C23 -20.5(8) . . . . N4 C31 C36 C35 -179.1(5) . . . . N4 C31 C32 C33 176.5(6) . . . . C29 C24 N3 C21 173.2(6) . . . . C29 C24 C23 C22 -171.5(7) . . . . C29 C24 C23 C26 8.6(9) . . . . C36 C31 C32 C33 2.5(7) . . . . C36 C35 C34 C33 2.0(7) . . . . C31 C32 C33 C34 1.8(8) . . . . C35 C34 C33 C32 -4.1(8) . . . . N2 C11 C16 C15 -177.5(7) . . . . N2 C11 C12 C13 177.6(6) . . . . N2 C9 C4 N1 -168.6(6) . . . 2_556 N2 C9 C4 C3 19.7(8) . . . . C24 N3 C21 C22 -0.4(5) . . . . C24 N3 C21 C25 -179.2(5) . . . . C24 C23 C22 C21 -0.8(5) . . . . C53 C54 C55 C51 -1.4(5) . . . . C53 C54 C55 C60 171.8(4) . . . . C53 C52 C51 C55 -1.8(5) . . . . C53 C52 C51 C56 -172.2(5) . . . . C59 C54 C55 C51 179.2(6) . . . . C59 C54 C55 C60 -7.6(8) . . . . C11 C16 C15 C14 0.9(8) . . . . C11 C12 C13 C14 -0.5(8) . . . . C16 C15 C14 C13 1.4(9) . . . . C41 C45 C44 C49 -172.1(4) . . . . C41 C45 C44 C43 0.8(5) . . . . C41 C42 C43 C44 0.5(5) . . . . C41 C42 C43 C48 172.6(5) . . . . C9 C4 N1 C1 -172.8(6) . . 2_556 2_556 C9 C4 C3 C2 170.9(8) . . . . C9 C4 C3 C6 -8.8(9) . . . . C12 C13 C14 C15 -1.6(8) . . . . N1 C4 C3 C2 -1.4(5) 2_556 . . . N1 C4 C3 C6 178.9(5) 2_556 . . . N1 C1 C2 C3 1.5(6) . . 2_556 2_556 N3 C21 C22 C23 0.8(6) . . . . C44 C43 C42 C47 -177.8(5) . . . . C21 C22 C23 C26 179.0(5) . . . .