#------------------------------------------------------------------------------ #$Date: 2014-11-11 19:44:03 +0200 (Tue, 11 Nov 2014) $ #$Revision: 126805 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/08/47/4084732.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_4084732 loop_ _publ_author_name 'Lehman, Matthew C.' 'Boyle, Paul D.' 'Sommer, Roger D.' 'Ison, Elon A.' _publ_section_title ; Oxyfunctionalization with Cp*IrIII(NHC)(Me)L Complexes ; _journal_issue 19 _journal_name_full Organometallics _journal_page_first 5081 _journal_paper_doi 10.1021/om5007352 _journal_volume 33 _journal_year 2014 _chemical_formula_sum 'C21.5 H29 Cl2 F3 Ir N3 O3 S' _chemical_formula_weight 729.64 _chemical_name_common 'ML 1405' _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_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 75.660(2) _cell_angle_beta 87.416(2) _cell_angle_gamma 87.231(2) _cell_formula_units_Z 2 _cell_length_a 8.6215(3) _cell_length_b 12.0541(4) _cell_length_c 12.7969(4) _cell_measurement_reflns_used 9990 _cell_measurement_temperature 110.(2) _cell_measurement_theta_max 35.8014 _cell_measurement_theta_min 2.3665 _cell_volume 1286.22(7) _computing_cell_refinement 'SAINT V7.68A (Bruker AXS Inc., 2009)' _computing_data_collection 'Bruker Instrument Service v2012.12.0.3' _computing_data_reduction 'SAINT V7.68A (Bruker AXS Inc., 2009)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 110.(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0328 _diffrn_reflns_av_sigmaI/netI 0.0363 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 40354 _diffrn_reflns_theta_full 36.56 _diffrn_reflns_theta_max 36.56 _diffrn_reflns_theta_min 1.75 _exptl_absorpt_coefficient_mu 5.530 _exptl_absorpt_correction_T_max 0.70 _exptl_absorpt_correction_T_min 0.47 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS Inc.)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.884 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 714 _exptl_crystal_size_max 0.270 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.070 _refine_diff_density_max 1.318 _refine_diff_density_min -1.319 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 329 _refine_ls_number_reflns 12586 _refine_ls_number_restraints 16 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_all 0.0284 _refine_ls_R_factor_gt 0.0240 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0268P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0510 _refine_ls_wR_factor_ref 0.0523 _reflns_number_gt 11507 _reflns_number_total 12586 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file om5007352_si_001.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'C21.50 H29 Cl2 F3 Ir N3 O3 S' _cod_database_code 4084732 _shelx_res_file ; TITL rds121_0m in P-1 CELL 0.71073 8.6215 12.0541 12.7969 75.66 87.416 87.231 ZERR 2 0.0003 0.0004 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H N O F S Cl Ir UNIT 43 58 6 6 6 2 4 2 EQIV $1 -X,-Y,-Z DFIX 0.008 1.74 C1S Cl1S C2S Cl2S C1S Cl1S_$1 C2S Cl2S_$1 DFIX 0.008 1.74 C1S Cl1S DFIX 0.008 1.74 C2S Cl2S DFIX 0.008 1.74 C1S Cl1S_$1 DFIX 0.008 1.74 C1S_$1 Cl1S DFIX 0.008 1.74 C2S Cl2S_$1 DFIX 0.008 1.74 C2S_$1 Cl2S DELU C1S C2S SIMU C2S C1S SIMU 0.02 0.04 1.7 C2S C1S EADP Cl1S C1S EADP Cl2S C2S acta L.S. 11 PLAN 5 0 0 SIZE 0.07 0.08 0.27 TEMP -163 FREE C2S C2S_$1 HTAB BOND $H CONF fmap 2 REM C:/frames/rsommer/rds121/work/rds121_0m.hkl WGHT 0.026800 FVAR 0.15011 IR1 8 0.019227 0.359954 0.254054 11.00000 0.00788 0.01114 = 0.00951 -0.00263 -0.00092 -0.00100 CL1 7 -0.116171 0.349927 0.095697 11.00000 0.01352 0.02821 = 0.01350 -0.00657 -0.00356 -0.00175 N1 3 0.135950 0.113564 0.354044 11.00000 0.01515 0.01321 = 0.01479 -0.00405 -0.00131 -0.00044 N2 3 -0.105110 0.115356 0.317725 11.00000 0.01476 0.01361 = 0.01860 -0.00495 0.00156 -0.00437 N3 3 0.217564 0.324084 0.160516 11.00000 0.01072 0.01676 = 0.01153 -0.00330 -0.00008 -0.00003 C1 1 -0.091770 0.532416 0.251488 11.00000 0.01401 0.01248 = 0.01304 -0.00175 -0.00223 0.00235 C2 1 0.067846 0.537686 0.268135 11.00000 0.01498 0.01084 = 0.01222 -0.00244 -0.00153 -0.00154 C3 1 0.108186 0.450082 0.364943 11.00000 0.01229 0.01128 = 0.01202 -0.00411 -0.00249 -0.00004 C4 1 -0.034302 0.395147 0.409033 11.00000 0.01191 0.01199 = 0.01000 -0.00350 -0.00086 0.00024 C5 1 -0.157036 0.442615 0.337054 11.00000 0.01184 0.01534 = 0.01279 -0.00483 -0.00144 0.00177 C6 1 -0.180553 0.609708 0.162709 11.00000 0.02206 0.02039 = 0.01697 0.00031 -0.00644 0.00544 AFIX 137 H6A 2 -0.110551 0.636598 0.099959 11.00000 -1.50000 H6B 2 -0.225109 0.675582 0.187291 11.00000 -1.50000 H6C 2 -0.264265 0.567670 0.142615 11.00000 -1.50000 AFIX 0 C7 1 0.173486 0.626204 0.203221 11.00000 0.02295 0.01515 = 0.01702 -0.00076 0.00006 -0.00640 AFIX 137 H7A 2 0.175973 0.622582 0.127496 11.00000 -1.50000 H7B 2 0.278516 0.611441 0.231031 11.00000 -1.50000 H7C 2 0.135068 0.702488 0.208675 11.00000 -1.50000 AFIX 0 C8 1 0.260066 0.436337 0.419311 11.00000 0.01318 0.01814 = 0.01825 -0.00615 -0.00471 -0.00069 AFIX 137 H8A 2 0.282428 0.507882 0.437991 11.00000 -1.50000 H8B 2 0.342687 0.417933 0.370477 11.00000 -1.50000 H8C 2 0.254752 0.374176 0.485142 11.00000 -1.50000 AFIX 0 C9 1 -0.049568 0.306926 0.513968 11.00000 0.02005 0.01470 = 0.01190 -0.00121 0.00002 -0.00055 AFIX 137 H9A 2 -0.059475 0.345000 0.573436 11.00000 -1.50000 H9B 2 0.042830 0.255268 0.523255 11.00000 -1.50000 H9C 2 -0.142049 0.262766 0.513899 11.00000 -1.50000 AFIX 0 C10 1 -0.327347 0.421288 0.354818 11.00000 0.00952 0.02348 = 0.02095 -0.00839 -0.00016 0.00111 AFIX 137 H10A 2 -0.342334 0.351556 0.412333 11.00000 -1.50000 H10B 2 -0.370138 0.411843 0.288023 11.00000 -1.50000 H10C 2 -0.380808 0.486534 0.375702 11.00000 -1.50000 AFIX 0 C11 1 0.014226 0.185849 0.313925 11.00000 0.01208 0.01431 = 0.01142 -0.00528 0.00110 -0.00125 C12 1 0.093358 0.000948 0.378772 11.00000 0.02327 0.01264 = 0.02134 -0.00341 0.00123 0.00014 AFIX 43 H12 2 0.158345 -0.064697 0.406609 11.00000 -1.20000 AFIX 0 C13 1 -0.058174 0.001608 0.355941 11.00000 0.02424 0.01276 = 0.02593 -0.00498 0.00235 -0.00472 AFIX 43 H13 2 -0.120284 -0.063231 0.364444 11.00000 -1.20000 AFIX 0 C14 1 0.291017 0.145563 0.374489 11.00000 0.01558 0.01888 = 0.02346 -0.00609 -0.00544 0.00178 AFIX 137 H14A 2 0.360152 0.145277 0.311624 11.00000 -1.50000 H14B 2 0.331777 0.090457 0.437962 11.00000 -1.50000 H14C 2 0.285102 0.222411 0.387591 11.00000 -1.50000 AFIX 0 C15 1 -0.267311 0.149495 0.295164 11.00000 0.01277 0.02310 = 0.03057 -0.00567 0.00000 -0.00473 AFIX 137 H15A 2 -0.327912 0.139596 0.363277 11.00000 -1.50000 H15B 2 -0.308602 0.101716 0.251905 11.00000 -1.50000 H15C 2 -0.274328 0.230095 0.255162 11.00000 -1.50000 AFIX 0 C16 1 0.220892 0.235315 0.113521 11.00000 0.01597 0.01999 = 0.01312 -0.00636 -0.00030 -0.00030 AFIX 43 H16 2 0.130297 0.192116 0.118963 11.00000 -1.20000 AFIX 0 C17 1 0.350408 0.204478 0.057785 11.00000 0.02030 0.02396 = 0.01484 -0.00689 0.00070 0.00450 AFIX 43 H17 2 0.348676 0.140960 0.026349 11.00000 -1.20000 AFIX 0 C18 1 0.482984 0.267674 0.048435 11.00000 0.01497 0.03100 = 0.01726 -0.00452 0.00160 0.00536 AFIX 43 H18 2 0.574177 0.247439 0.011785 11.00000 -1.20000 AFIX 0 C19 1 0.479200 0.361076 0.093862 11.00000 0.01151 0.03123 = 0.01795 -0.00473 0.00004 -0.00121 AFIX 43 H19 2 0.567066 0.407290 0.087033 11.00000 -1.20000 AFIX 0 C20 1 0.345621 0.386042 0.149296 11.00000 0.01196 0.01988 = 0.01782 -0.00411 -0.00007 -0.00214 AFIX 43 H20 2 0.344389 0.449682 0.180756 11.00000 -1.20000 AFIX 0 PART 2 CL1S 7 0.100210 0.040720 -0.091836 10.50000 0.13744 0.12194 = 0.07497 -0.03666 0.01816 -0.04825 C1S 1 0.077637 -0.081229 0.009850 10.25000 0.13744 0.12194 = 0.07497 -0.03666 0.01816 -0.04825 AFIX 23 H1SA 2 0.170727 -0.099300 0.054447 10.25000 -1.20000 H1SB 2 0.057084 -0.147642 -0.019373 10.25000 -1.20000 AFIX 0 PART 0 PART 1 CL2S 7 0.148081 -0.040883 -0.040020 10.50000 0.08773 0.09618 = 0.06924 -0.02961 -0.02330 0.02877 C2S 1 -0.021729 0.061699 -0.047981 10.25000 0.08773 0.09618 = 0.06924 -0.02961 -0.02330 0.02877 AFIX 23 H2SA 2 0.018992 0.138150 -0.052249 10.25000 -1.20000 H2SB 2 -0.071723 0.066365 -0.117162 10.25000 -1.20000 AFIX 0 PART 0 S1 6 -0.485121 -0.205699 0.367610 11.00000 0.01472 0.01502 = 0.01623 -0.00259 -0.00300 -0.00069 F1 5 -0.506245 -0.017945 0.212377 11.00000 0.06630 0.02212 = 0.04593 0.01312 -0.02762 -0.01717 F2 5 -0.488348 -0.173438 0.157950 11.00000 0.05351 0.06573 = 0.01863 -0.01684 0.00096 0.01698 F3 5 -0.701359 -0.123514 0.227334 11.00000 0.02622 0.04120 = 0.03323 -0.00869 -0.01566 0.00476 O1 4 -0.319877 -0.192280 0.360987 11.00000 0.01575 0.02977 = 0.03372 -0.00057 -0.00533 -0.00350 O2 4 -0.570582 -0.148110 0.439484 11.00000 0.03299 0.04285 = 0.01892 -0.01314 -0.00350 0.00986 O3 4 -0.533770 -0.319628 0.373291 11.00000 0.03281 0.01615 = 0.03860 0.00152 -0.00937 -0.00790 C21 1 -0.547124 -0.125963 0.234407 11.00000 0.02558 0.01834 = 0.01724 -0.00410 -0.00390 -0.00090 HKLF 4 REM rds121_0m in P-1 REM R1 = 0.0240 for 11507 Fo > 4sig(Fo) and 0.0284 for all 12586 data REM 329 parameters refined using 16 restraints END WGHT 0.0268 0.0000 REM Instructions for potential hydrogen bonds EQIV $2 x+1, y, z HTAB C12 O2_$2 HTAB C13 O1 EQIV $3 -x-1, -y, -z+1 HTAB C15 O2_$3 HTAB C15 F1 HTAB C15 Cl1 HTAB C17 F2_$1 HTAB C19 Cl1_$2 HTAB C1S F3_$2 HTAB C1S Cl1_$1 EQIV $4 -x-1, -y, -z HTAB C2S F3_$4 REM Highest difference peak 1.318, deepest hole -1.319, 1-sigma level 0.144 Q1 1 -0.0731 0.3637 0.2410 11.00000 0.05 1.32 Q2 1 0.1373 -0.0031 -0.0606 11.00000 0.05 1.29 Q3 1 0.1220 0.3667 0.2603 11.00000 0.05 1.17 Q4 1 0.0040 0.4184 0.2637 11.00000 0.05 1.14 Q5 1 0.0793 0.3281 0.2900 11.00000 0.05 1.08 ; _shelx_res_checksum 7008 _shelx_hkl_file ; -1 0 0 561.28 12.76 -1 0 0 561.08 12.61 -1 0 0 573.68 12.62 1 0 0 549.49 12.57 -2 0 0 814.00 18.26 -2 0 0 820.94 18.26 2 0 0 797.02 18.16 -3 0 0 72.47 2.10 -3 0 0 69.28 1.97 3 0 0 69.42 2.00 -4 0 0 287.70 6.69 -4 0 0 280.21 6.91 4 0 0 282.16 6.72 -5 0 0 3.37 0.62 -5 0 0 3.84 0.56 5 0 0 3.11 0.54 -6 0 0 233.08 5.86 -6 0 0 222.01 6.09 6 0 0 228.77 5.89 -7 0 0 54.93 2.35 -7 0 0 52.34 2.11 7 0 0 51.79 2.17 -8 0 0 86.63 3.09 -8 0 0 85.63 3.32 8 0 0 89.31 3.20 -9 0 0 35.55 2.19 -9 0 0 34.24 1.93 9 0 0 36.90 2.04 -10 0 0 29.11 2.12 -10 0 0 27.07 1.85 10 0 0 26.42 1.90 -11 0 0 0.08 0.71 -11 0 0 2.00 1.02 11 0 0 0.50 0.84 -12 0 0 0.90 0.86 -12 0 0 1.43 1.07 12 0 0 1.01 0.94 -13 0 0 2.73 1.27 -13 0 0 2.30 1.07 13 0 0 2.99 1.24 -14 0 0 2.11 1.41 -14 1 0 28.36 2.94 13 -1 0 47.91 3.08 -13 1 0 50.10 3.29 -13 1 0 49.28 2.98 12 -1 0 9.41 1.58 -12 1 0 9.25 1.69 -12 1 0 11.15 1.60 11 -1 0 35.73 2.36 -11 1 0 30.70 2.35 -11 1 0 36.15 2.27 10 -1 0 17.23 1.72 -10 1 0 16.48 1.79 -10 1 0 18.79 1.73 9 -1 0 22.53 1.67 -9 1 0 21.96 1.92 -9 1 0 19.53 1.65 8 -1 0 0.08 0.51 -8 1 0 0.88 0.52 -8 1 0 0.37 0.61 7 -1 0 33.71 1.73 -7 1 0 34.83 1.69 -7 1 0 35.36 1.89 6 -1 0 11.32 1.03 -6 1 0 10.41 0.97 -6 1 0 12.49 1.15 5 -1 0 21.22 1.15 -5 1 0 22.08 1.23 -5 1 0 20.02 1.09 4 -1 0 3.94 0.55 -4 1 0 3.62 0.56 -4 1 0 4.92 0.55 -3 1 0 170.81 4.31 -2 1 0 90.69 2.40 1 -1 0 260.74 5.72 -1 1 0 258.39 5.72 -1 1 0 262.38 5.87 -1 1 0 257.28 5.71 0 -1 0 130.92 3.73 0 1 0 134.70 3.09 0 1 0 131.56 3.41 -1 -1 0 542.81 11.37 -1 -1 0 520.46 11.88 -1 -1 0 509.32 11.49 1 1 0 526.03 11.56 1 1 0 490.34 12.87 1 1 0 516.72 11.67 -2 -1 0 47.73 1.42 2 1 0 47.11 1.35 -3 -1 0 147.10 3.54 -3 -1 0 140.40 3.67 3 1 0 144.26 3.56 -4 -1 0 168.47 4.18 -4 -1 0 164.91 4.36 4 1 0 166.95 4.22 -5 -1 0 340.69 8.48 -5 -1 0 347.03 8.20 5 1 0 354.36 8.27 -6 -1 0 261.14 6.50 -6 -1 0 263.23 6.79 6 1 0 250.82 6.53 -7 -1 0 227.38 5.95 -7 -1 0 220.77 6.20 7 1 0 221.40 5.98 -8 -1 0 91.72 3.19 -8 -1 0 93.28 3.45 8 1 0 87.50 3.22 -9 -1 0 162.09 5.42 -9 -1 0 175.51 5.20 9 1 0 172.11 5.27 -10 -1 0 56.65 2.69 -10 -1 0 56.26 2.96 10 1 0 54.83 2.74 -11 -1 0 89.12 3.66 -11 -1 0 86.75 3.94 11 1 0 87.45 3.75 -12 -1 0 23.96 2.20 -12 -1 0 26.09 2.48 12 1 0 28.02 2.39 -13 -1 0 34.25 3.13 -14 -1 0 8.38 1.88 -14 2 0 51.13 3.57 13 -2 0 35.59 2.99 -13 2 0 45.09 2.81 -13 2 0 34.74 3.15 12 -2 0 66.74 3.42 -12 2 0 68.03 3.35 -12 2 0 61.45 3.53 11 -2 0 40.76 2.50 -11 2 0 34.92 2.27 -11 2 0 32.59 2.46 10 -2 0 84.77 3.56 -10 2 0 91.40 3.86 -10 2 0 88.98 3.50 9 -2 0 78.84 3.17 -9 2 0 76.21 3.29 -9 2 0 76.21 3.03 8 -2 0 148.12 4.62 -8 2 0 149.54 4.54 -8 2 0 149.99 4.87 7 -2 0 76.71 2.81 -7 2 0 77.24 2.74 -7 2 0 77.92 2.98 6 -2 0 238.80 6.23 -6 2 0 246.57 6.47 -6 2 0 236.82 6.16 5 -2 0 217.35 5.46 -5 2 0 210.73 5.64 -5 2 0 213.11 5.39 4 -2 0 244.34 5.91 -4 2 0 243.82 5.86 -4 2 0 238.44 6.07 3 -2 0 13.04 0.77 -3 2 0 14.05 0.73 -3 2 0 13.70 0.88 2 -2 0 28.83 1.00 -2 2 0 27.71 1.08 -2 2 0 27.90 0.97 1 -2 0 53.39 1.37 -1 2 0 50.45 1.43 -1 2 0 51.76 1.37 -1 2 0 50.12 1.70 -1 2 0 50.47 1.35 0 -2 0 24.17 1.13 0 -2 0 23.73 0.75 0 2 0 24.86 1.12 0 2 0 24.23 0.75 0 2 0 21.64 1.14 0 2 0 24.86 0.81 -1 -2 0 135.49 3.07 -1 -2 0 130.43 3.17 1 2 0 134.34 3.08 1 2 0 134.21 3.05 -2 -2 0 33.13 1.02 -2 -2 0 31.70 1.09 2 2 0 32.54 1.01 2 2 0 30.11 1.01 -3 -2 0 1.92 0.36 -3 -2 0 1.68 0.40 3 2 0 2.19 0.39 -4 -2 0 22.05 1.02 -4 -2 0 22.06 1.12 4 2 0 21.65 1.05 -5 -2 0 82.89 2.68 -5 -2 0 82.51 2.51 5 2 0 82.19 2.56 -6 -2 0 27.43 1.51 -6 -2 0 26.52 1.33 6 2 0 24.93 1.36 -7 -2 0 64.29 2.42 -7 -2 0 68.52 2.68 7 2 0 67.34 2.51 -8 -2 0 46.22 2.11 -8 -2 0 46.98 2.33 8 2 0 46.45 2.17 -9 -2 0 47.89 2.27 -9 -2 0 42.20 2.37 9 2 0 42.73 2.24 -10 -2 0 35.62 2.31 -10 -2 0 33.90 2.04 10 2 0 35.02 2.16 -11 -2 0 69.97 3.47 -11 -2 0 72.36 3.22 11 2 0 68.31 3.25 -12 -2 0 87.34 4.21 -12 -2 0 91.09 3.91 12 2 0 84.91 3.90 -13 -2 0 53.86 3.42 13 2 0 57.27 3.29 -14 -2 0 38.15 3.39 14 2 0 39.71 3.64 -14 3 0 3.48 1.51 13 -3 0 3.70 1.30 -13 3 0 4.45 1.48 -13 3 0 3.27 1.14 12 -3 0 17.60 2.09 -12 3 0 19.29 2.02 -12 3 0 17.12 2.14 11 -3 0 15.20 1.81 -11 3 0 21.04 2.21 -11 3 0 16.74 1.81 10 -3 0 41.38 2.38 -10 3 0 43.38 2.34 -10 3 0 34.89 2.41 9 -3 0 89.84 3.47 -9 3 0 86.66 3.35 -9 3 0 94.19 3.73 8 -3 0 140.11 4.42 -8 3 0 130.50 4.54 -8 3 0 140.17 4.32 7 -3 0 66.10 2.61 -7 3 0 70.80 2.58 -7 3 0 68.81 2.79 6 -3 0 189.75 5.12 -6 3 0 180.17 5.00 -6 3 0 192.36 5.33 5 -3 0 285.67 6.83 -5 3 0 266.28 7.00 -5 3 0 271.89 6.74 4 -3 0 179.59 4.66 -4 3 0 184.60 4.63 -4 3 0 185.01 4.85 3 -3 0 108.81 2.88 -3 3 0 108.01 3.00 -3 3 0 103.61 2.82 2 -3 0 515.69 11.38 -2 3 0 510.45 11.67 -2 3 0 514.61 11.36 1 -3 0 527.61 11.44 -1 3 0 528.17 11.46 -1 3 0 524.61 11.77 -1 3 0 527.49 11.71 -1 3 0 517.54 14.39 -1 3 0 513.93 13.21 0 -3 0 306.73 6.52 0 -3 0 291.76 8.36 0 3 0 290.42 6.60 0 3 0 299.18 7.01 0 3 0 258.52 8.47 0 3 0 301.48 6.51 -1 -3 0 939.85 21.51 -1 -3 0 937.30 21.57 1 3 0 931.36 21.80 1 3 0 953.57 25.17 1 3 0 1000.00 21.49 -2 -3 0 277.61 6.20 -2 -3 0 271.29 6.38 2 3 0 274.14 6.22 2 3 0 274.26 6.16 2 3 0 273.11 7.27 -3 -3 0 43.16 1.49 -3 -3 0 43.02 1.37 3 3 0 42.29 1.40 -4 -3 0 40.79 1.45 -4 -3 0 41.22 1.57 4 3 0 40.25 1.47 -5 -3 0 99.83 2.87 -5 -3 0 96.58 3.02 5 3 0 99.17 2.93 -6 -3 0 10.31 0.93 -6 -3 0 9.10 1.01 6 3 0 9.17 0.91 -7 -3 0 18.99 1.23 -7 -3 0 16.90 1.45 7 3 0 12.18 1.15 -8 -3 0 0.52 0.51 -8 -3 0 0.30 0.61 8 3 0 0.25 0.52 -9 -3 0 1.85 0.80 -9 -3 0 1.10 0.65 9 3 0 2.54 0.79 -10 -3 0 3.58 0.91 -10 -3 0 1.81 0.95 10 3 0 2.19 0.83 -11 -3 0 2.73 0.99 -11 -3 0 1.91 1.05 11 3 0 5.92 1.19 -12 -3 0 34.84 2.92 12 3 0 32.53 2.39 -13 -3 0 15.65 2.21 13 3 0 11.12 2.07 13 3 0 9.46 1.64 -14 -3 0 17.54 2.41 14 3 0 17.68 2.58 13 -4 0 4.88 1.43 -13 4 0 6.93 1.65 -13 4 0 5.87 1.46 12 -4 0 6.77 1.49 -12 4 0 7.42 1.62 -12 4 0 5.51 1.25 11 -4 0 1.23 0.91 -11 4 0 1.84 1.05 -11 4 0 2.46 0.96 10 -4 0 1.35 0.82 -10 4 0 0.67 0.67 -10 4 0 1.93 0.91 9 -4 0 15.20 1.56 -9 4 0 16.61 1.56 -9 4 0 17.89 1.79 8 -4 0 0.39 0.61 -8 4 0 0.61 0.67 -8 4 0 -0.44 0.45 7 -4 0 74.44 2.78 -7 4 0 71.42 2.92 -7 4 0 78.68 2.76 6 -4 0 11.31 1.08 -6 4 0 11.81 1.16 -6 4 0 9.58 0.96 5 -4 0 56.73 2.07 -5 4 0 54.97 2.00 -5 4 0 55.44 2.18 4 -4 0 88.67 2.70 -4 4 0 92.23 2.69 -4 4 0 93.97 2.88 3 -4 0 295.89 6.99 -3 4 0 297.79 7.21 -3 4 0 297.87 6.96 2 -4 0 110.06 2.87 -2 4 0 109.14 2.85 -2 4 0 109.25 3.53 -2 4 0 114.87 3.00 1 -4 0 455.20 10.27 -1 4 0 462.56 10.27 -1 4 0 479.09 10.34 -1 4 0 462.97 13.10 -1 4 0 471.40 10.53 -1 4 0 460.06 12.07 0 -4 0 714.71 19.85 0 -4 0 718.63 16.19 0 4 0 715.60 16.18 0 4 0 696.54 15.86 0 4 0 763.30 17.47 -1 -4 0 173.33 4.42 -1 -4 0 166.91 4.22 1 4 0 183.93 4.12 1 4 0 171.49 4.25 -2 -4 0 148.52 3.82 -2 -4 0 154.85 3.69 2 4 0 152.29 4.51 2 4 0 150.53 3.59 2 4 0 150.44 3.70 -3 -4 0 246.70 6.01 -3 -4 0 249.66 5.81 3 4 0 244.52 6.89 3 4 0 246.49 5.83 -4 -4 0 130.53 3.57 -4 -4 0 126.58 3.37 4 4 0 125.94 3.41 -5 -4 0 206.66 5.47 -5 -4 0 208.39 5.23 5 4 0 205.88 5.28 -6 -4 0 279.65 6.95 -6 -4 0 283.52 7.26 6 4 0 274.94 7.01 -7 -4 0 225.62 6.44 -7 -4 0 243.48 6.20 7 4 0 231.41 6.23 -8 -4 0 149.66 4.71 -8 -4 0 147.74 4.40 8 4 0 132.11 4.37 -9 -4 0 71.40 2.87 -9 -4 0 70.29 3.11 9 4 0 67.69 2.90 -10 -4 0 43.70 2.34 -10 -4 0 43.40 2.59 10 4 0 44.29 2.41 -11 -4 0 9.97 1.62 11 4 0 12.43 1.91 11 4 0 15.44 1.78 -12 -4 0 2.33 1.23 12 4 0 2.87 1.12 12 4 0 2.86 1.34 -13 -4 0 0.14 1.15 13 4 0 0.67 1.27 13 4 0 0.03 1.00 -14 -4 0 1.82 1.34 14 4 0 1.49 1.57 13 -5 0 41.20 3.01 -13 5 0 43.12 2.88 -13 5 0 45.53 3.28 12 -5 0 11.65 1.75 -12 5 0 11.75 1.92 -12 5 0 10.61 1.62 11 -5 0 34.34 2.40 -11 5 0 35.45 2.60 -11 5 0 37.41 2.39 10 -5 0 36.11 2.27 -10 5 0 33.56 2.13 -10 5 0 36.34 2.48 9 -5 0 54.39 2.70 -9 5 0 59.66 2.98 -9 5 0 61.66 2.73 8 -5 0 49.91 2.40 -8 5 0 52.13 2.35 -8 5 0 49.93 2.53 7 -5 0 136.71 4.22 -7 5 0 130.70 4.37 -7 5 0 134.15 4.11 6 -5 0 11.91 1.14 -6 5 0 11.92 1.22 -6 5 0 13.24 1.12 5 -5 0 7.27 0.83 -5 5 0 8.28 0.84 -5 5 0 5.57 0.82 4 -5 0 0.89 0.40 -4 5 0 0.93 0.38 -4 5 0 1.13 0.45 3 -5 0 5.13 0.58 -3 5 0 4.99 0.63 -3 5 0 5.15 0.87 -3 5 0 4.91 0.56 2 -5 0 36.07 1.27 -2 5 0 34.41 1.25 -2 5 0 33.58 1.10 -2 5 0 36.08 1.82 -2 5 0 31.50 1.33 -2 5 0 34.55 1.80 1 -5 0 10.01 0.61 -1 5 0 10.69 1.14 -1 5 0 9.73 0.69 -1 5 0 9.40 0.52 -1 5 0 9.17 1.05 -1 5 0 9.02 0.60 0 -5 0 188.35 5.96 0 -5 0 188.94 4.45 0 5 0 185.16 4.45 0 5 0 196.83 4.78 0 5 0 186.41 4.72 0 5 0 184.09 5.65 -1 -5 0 0.87 0.32 1 5 0 1.74 0.62 1 5 0 0.72 0.36 1 5 0 1.06 0.30 -2 -5 0 92.87 2.74 -2 -5 0 89.88 2.55 2 5 0 94.73 2.61 2 5 0 97.15 3.32 2 5 0 91.02 2.41 -3 -5 0 48.08 1.56 -3 -5 0 45.71 1.66 3 5 0 44.71 1.57 3 5 0 46.52 2.10 -4 -5 0 186.53 4.68 -4 -5 0 189.19 4.90 4 5 0 184.07 4.72 -5 -5 0 72.67 2.36 -5 -5 0 73.85 2.55 5 5 0 74.32 2.43 5 5 0 75.57 2.83 -6 -5 0 413.36 10.30 -6 -5 0 412.86 9.94 6 5 0 420.91 11.10 6 5 0 415.80 10.01 6 5 0 426.05 11.41 -7 -5 0 166.24 4.58 -7 -5 0 148.57 4.76 7 5 0 157.50 5.20 7 5 0 160.63 4.64 -8 -5 0 187.95 5.30 -8 -5 0 174.99 5.54 8 5 0 181.73 6.01 8 5 0 186.00 5.37 -9 -5 0 71.47 2.97 -9 -5 0 82.98 3.41 9 5 0 77.31 3.12 9 5 0 74.53 3.54 -10 -5 0 78.98 3.58 10 5 0 77.51 3.35 10 5 0 80.58 3.89 -11 -5 0 40.42 2.71 11 5 0 39.34 2.87 11 5 0 40.64 2.49 -12 -5 0 58.72 3.38 12 5 0 54.40 3.58 12 5 0 54.29 3.08 -13 -5 0 24.02 2.66 13 5 0 29.17 2.67 13 5 0 28.31 3.05 -14 -5 0 36.10 3.40 14 5 0 36.47 3.58 13 -6 0 33.96 3.01 -13 6 0 34.48 3.19 12 -6 0 13.80 1.89 -12 6 0 16.75 1.99 -12 6 0 15.90 2.15 11 -6 0 49.88 2.87 -11 6 0 45.98 3.01 -11 6 0 46.94 2.68 10 -6 0 66.32 3.21 -10 6 0 69.94 3.16 -10 6 0 67.77 3.46 9 -6 0 112.80 4.11 -9 6 0 109.35 4.31 -9 6 0 105.98 3.94 8 -6 0 89.30 3.39 -8 6 0 85.25 3.54 -8 6 0 89.94 3.32 7 -6 0 227.55 6.21 -7 6 0 214.81 6.40 -7 6 0 222.71 6.09 6 -6 0 113.20 3.59 -6 6 0 109.41 3.50 -6 6 0 111.18 3.74 5 -6 0 137.31 4.05 -5 6 0 144.04 4.03 -5 6 0 142.90 4.28 4 -6 0 196.27 5.16 -4 6 0 210.47 5.44 -4 6 0 194.42 5.10 -4 6 0 198.01 6.23 3 -6 0 120.95 3.34 -3 6 0 121.95 4.44 -3 6 0 121.11 3.49 -3 6 0 116.77 3.28 -3 6 0 121.06 4.19 2 -6 0 107.17 2.98 -2 6 0 102.05 3.86 -2 6 0 113.43 4.13 -2 6 0 112.92 2.98 -2 6 0 113.58 3.14 -2 6 0 111.51 2.88 1 -6 0 127.81 3.23 -1 6 0 122.11 4.62 -1 6 0 122.78 3.32 -1 6 0 127.62 4.34 -1 6 0 124.44 3.21 -1 6 0 130.97 3.29 0 -6 0 287.12 8.46 0 -6 0 269.36 6.35 0 6 0 269.86 6.36 0 6 0 284.39 6.85 0 6 0 271.17 6.72 0 6 0 266.85 7.91 -1 -6 0 12.46 1.43 -1 -6 0 10.98 0.76 1 6 0 14.14 1.39 1 6 0 15.19 0.86 1 6 0 13.62 0.84 -2 -6 0 241.11 6.29 -2 -6 0 243.40 6.05 2 6 0 254.73 5.80 2 6 0 242.70 6.08 2 6 0 259.14 7.31 -3 -6 0 1.04 0.45 -3 -6 0 0.59 0.32 3 6 0 0.79 0.60 3 6 0 1.18 0.40 -4 -6 0 4.86 0.60 -4 -6 0 5.49 0.71 4 6 0 3.79 0.86 4 6 0 3.75 0.74 4 6 0 4.19 0.59 -5 -6 0 33.13 1.67 -5 -6 0 41.07 1.62 5 6 0 35.95 1.95 5 6 0 36.16 1.60 5 6 0 41.08 1.98 -6 -6 0 6.66 0.82 -6 -6 0 5.74 0.88 6 6 0 6.33 1.04 6 6 0 3.78 0.71 6 6 0 6.77 1.06 -7 -6 0 55.42 2.50 -7 -6 0 58.07 2.33 7 6 0 60.64 2.41 7 6 0 56.29 2.77 -8 -6 0 4.73 0.86 -8 -6 0 5.00 1.00 8 6 0 3.82 1.03 8 6 0 3.57 0.83 -9 -6 0 27.49 2.00 9 6 0 27.46 2.42 9 6 0 28.08 1.85 -10 -6 0 10.20 1.54 10 6 0 6.09 1.47 10 6 0 6.37 1.23 -11 -6 0 31.38 2.65 11 6 0 28.65 2.84 11 6 0 24.09 2.21 -12 -6 0 26.31 2.64 12 6 0 30.10 3.06 12 6 0 31.17 2.61 -13 -6 0 49.96 3.38 13 6 0 40.18 3.71 -13 7 0 0.39 1.22 12 -7 0 0.47 0.99 -12 7 0 1.96 1.25 -12 7 0 0.24 0.85 11 -7 0 -0.42 0.81 -11 7 0 -0.02 0.76 -11 7 0 1.15 1.05 10 -7 0 23.98 2.17 -10 7 0 18.42 2.10 -10 7 0 19.02 1.88 9 -7 0 48.12 2.55 -9 7 0 49.59 2.47 -9 7 0 43.79 2.69 8 -7 0 99.05 3.64 -8 7 0 97.75 3.87 -8 7 0 97.32 3.53 7 -7 0 37.23 2.00 -7 7 0 37.64 1.92 -7 7 0 37.62 2.15 6 -7 0 162.67 4.66 -6 7 0 155.67 4.53 -6 7 0 152.43 5.64 -6 7 0 150.12 4.80 5 -7 0 96.37 3.05 -5 7 0 88.40 3.16 -5 7 0 90.43 2.97 -5 7 0 90.64 3.82 4 -7 0 88.42 2.83 -4 7 0 88.51 2.79 -4 7 0 85.31 3.58 -4 7 0 94.39 3.89 -4 7 0 89.56 2.99 3 -7 0 145.57 3.95 -3 7 0 145.60 4.13 -3 7 0 144.16 3.92 -3 7 0 149.86 5.36 2 -7 0 295.52 7.09 -2 7 0 289.19 7.29 -2 7 0 299.03 7.08 -2 7 0 290.73 8.74 -2 7 0 314.20 7.28 -2 7 0 301.46 9.43 1 -7 0 218.39 5.31 -1 7 0 225.03 5.32 -1 7 0 210.51 5.46 -1 7 0 221.41 7.54 -1 7 0 213.14 6.82 -1 7 0 232.55 5.56 0 -7 0 212.47 6.80 0 -7 0 204.41 5.01 0 7 0 205.74 6.53 0 7 0 209.50 5.03 -1 -7 0 270.81 6.59 -1 -7 0 276.98 8.94 1 7 0 270.77 6.59 1 7 0 291.41 6.71 1 7 0 291.47 8.31 -2 -7 0 202.35 5.21 -2 -7 0 202.69 5.46 2 7 0 213.39 6.52 2 7 0 202.04 5.23 2 7 0 206.76 4.96 -3 -7 0 100.68 2.95 -3 -7 0 99.65 3.15 3 7 0 92.79 2.93 3 7 0 96.06 3.75 3 7 0 95.85 3.34 -4 -7 0 162.68 4.64 -4 -7 0 167.61 4.42 4 7 0 161.60 4.44 4 7 0 167.33 5.08 4 7 0 169.01 5.59 -5 -7 0 107.76 3.46 -5 -7 0 107.35 3.24 5 7 0 100.49 3.77 5 7 0 110.87 3.30 5 7 0 109.79 3.82 -6 -7 0 109.24 3.34 -6 -7 0 99.82 3.51 6 7 0 109.26 3.94 6 7 0 107.66 4.00 6 7 0 104.07 3.36 -7 -7 0 21.08 1.59 -7 -7 0 23.13 1.45 7 7 0 24.21 1.54 7 7 0 25.40 1.92 7 7 0 20.70 1.92 -8 -7 0 44.80 2.40 8 7 0 47.93 2.30 8 7 0 45.63 2.71 -9 -7 0 15.53 1.71 9 7 0 16.58 1.98 9 7 0 15.05 1.58 -10 -7 0 18.74 1.96 10 7 0 17.22 2.13 10 7 0 18.07 1.78 -11 -7 0 3.78 1.31 11 7 0 2.44 1.30 11 7 0 2.14 1.04 -12 -7 0 0.09 1.05 12 7 0 -1.01 1.16 12 7 0 1.24 1.04 -13 -7 0 1.12 1.24 13 7 0 -0.64 1.29 -12 8 0 13.71 2.69 -12 8 0 19.58 2.43 11 -8 0 7.66 1.49 -11 8 0 7.74 1.40 -11 8 0 7.72 2.14 -11 8 0 9.39 1.70 10 -8 0 7.36 1.40 -10 8 0 8.35 2.05 -10 8 0 7.71 1.52 -10 8 0 8.01 1.30 9 -8 0 7.38 1.24 -9 8 0 4.31 1.73 -9 8 0 8.71 1.28 -9 8 0 8.40 1.46 8 -8 0 3.20 0.91 -8 8 0 3.67 1.05 -8 8 0 3.68 1.46 -8 8 0 2.64 0.76 7 -8 0 0.69 0.62 -7 8 0 0.94 0.56 -7 8 0 1.02 1.04 -7 8 0 0.45 0.68 6 -8 0 2.60 0.72 -6 8 0 1.82 0.74 -6 8 0 0.95 1.00 -6 8 0 2.06 0.62 5 -8 0 0.62 0.50 -5 8 0 0.75 0.84 -5 8 0 0.22 0.44 -5 8 0 0.53 0.53 4 -8 0 12.29 1.08 -4 8 0 10.55 1.51 -4 8 0 10.87 1.00 -4 8 0 12.46 1.17 3 -8 0 41.80 1.66 -3 8 0 37.99 1.58 -3 8 0 39.01 1.25 -3 8 0 38.85 1.76 -3 8 0 38.76 2.40 -3 8 0 37.73 2.38 2 -8 0 75.35 2.37 -2 8 0 77.17 3.59 -2 8 0 71.56 2.30 -2 8 0 73.16 2.47 -2 8 0 72.93 3.35 -2 8 0 78.68 2.15 1 -8 0 96.92 2.74 -1 8 0 94.26 2.72 -1 8 0 92.82 4.38 -1 8 0 95.10 2.86 -1 8 0 97.60 3.98 -1 8 0 101.69 2.74 0 -8 0 127.08 4.71 0 -8 0 127.79 3.35 0 8 0 127.74 3.35 0 8 0 124.31 4.69 -1 -8 0 188.62 6.73 -1 -8 0 191.49 4.84 1 8 0 202.18 4.98 1 8 0 195.51 4.86 1 8 0 192.73 6.37 -2 -8 0 80.47 2.56 -2 -8 0 81.08 3.92 2 8 0 83.64 2.61 2 8 0 86.89 3.24 2 8 0 83.41 2.42 2 8 0 88.87 3.66 -3 -8 0 120.55 3.86 -3 -8 0 121.59 3.64 3 8 0 134.24 4.75 3 8 0 124.72 4.17 3 8 0 121.04 3.67 -4 -8 0 87.25 3.08 -4 -8 0 86.81 2.87 4 8 0 86.06 3.21 4 8 0 89.86 3.40 4 8 0 92.91 3.86 4 8 0 89.52 2.93 -5 -8 0 190.68 5.20 -5 -8 0 191.72 5.47 5 8 0 195.35 5.26 5 8 0 189.01 5.93 5 8 0 195.70 6.02 -6 -8 0 121.12 4.10 6 8 0 135.49 4.69 6 8 0 132.43 4.57 6 8 0 125.57 3.95 -7 -8 0 182.51 5.61 7 8 0 186.34 6.25 7 8 0 186.55 6.18 7 8 0 188.52 5.40 -8 -8 0 79.92 3.39 8 8 0 80.55 3.20 8 8 0 88.86 3.93 -9 -8 0 98.12 3.97 9 8 0 96.81 4.42 9 8 0 93.67 3.67 -10 -8 0 57.19 3.12 10 8 0 56.49 3.49 10 8 0 53.64 2.82 -11 -8 0 50.09 3.12 11 8 0 51.95 3.54 11 8 0 51.08 2.90 -12 -8 0 13.69 2.01 12 8 0 12.70 2.23 12 8 0 13.14 1.83 13 8 0 18.12 2.78 -12 9 0 29.91 3.71 -12 9 0 28.88 2.90 -11 9 0 31.05 2.57 -11 9 0 33.13 2.95 -11 9 0 27.86 3.40 -10 9 0 55.88 4.05 -10 9 0 61.38 3.06 -10 9 0 61.88 3.42 9 -9 0 63.75 3.03 -9 9 0 58.46 2.83 -9 9 0 59.45 3.16 -9 9 0 55.10 3.80 8 -9 0 88.45 3.48 -8 9 0 85.02 4.47 -8 9 0 78.67 3.22 -8 9 0 78.88 3.55 7 -9 0 45.80 2.33 -7 9 0 51.18 2.61 -7 9 0 48.60 2.30 -7 9 0 52.72 3.31 6 -9 0 53.02 2.37 -6 9 0 55.01 2.32 -6 9 0 54.24 3.27 -6 9 0 50.54 2.51 5 -9 0 12.49 1.21 -5 9 0 13.77 1.90 -5 9 0 15.78 1.16 -5 9 0 13.19 1.34 4 -9 0 32.96 1.66 -4 9 0 35.87 1.85 -4 9 0 35.72 2.42 -4 9 0 35.64 1.64 3 -9 0 3.79 0.66 -3 9 0 3.50 0.61 -3 9 0 4.37 0.75 -3 9 0 4.09 1.14 -3 9 0 4.61 1.01 -3 9 0 4.20 1.17 2 -9 0 17.92 1.09 -2 9 0 18.20 1.98 -2 9 0 19.79 2.18 -2 9 0 19.41 1.25 -2 9 0 20.36 1.46 -2 9 0 20.73 1.94 -2 9 0 21.69 1.13 1 -9 0 1.51 0.41 -1 9 0 1.51 0.43 -1 9 0 0.89 0.64 -1 9 0 1.49 0.47 -1 9 0 1.76 0.91 0 -9 0 44.58 2.42 0 -9 0 38.50 1.46 0 9 0 40.83 1.56 0 9 0 37.00 1.47 0 9 0 34.37 2.16 0 9 0 39.06 2.48 -1 -9 0 7.41 1.23 -1 -9 0 7.52 0.71 1 9 0 8.29 0.75 1 9 0 6.43 1.29 1 9 0 7.09 1.27 -2 -9 0 1.57 0.89 -2 -9 0 2.87 0.52 2 9 0 2.06 0.50 2 9 0 1.23 0.87 2 9 0 3.07 0.89 -3 -9 0 39.53 1.75 3 9 0 37.59 1.76 3 9 0 41.34 2.23 3 9 0 40.76 2.49 3 9 0 39.56 2.02 -4 -9 0 38.85 2.05 4 9 0 34.00 2.47 4 9 0 40.35 2.25 4 9 0 42.14 1.96 4 9 0 42.46 2.11 -5 -9 0 98.60 3.57 5 9 0 109.08 4.54 5 9 0 100.87 3.96 5 9 0 98.63 3.77 5 9 0 105.26 3.44 -6 -9 0 85.47 3.37 6 9 0 88.51 3.82 6 9 0 99.66 3.79 6 9 0 93.26 3.26 -7 -9 0 67.76 3.00 7 9 0 69.40 2.83 7 9 0 70.16 3.27 -8 -9 0 44.51 2.50 8 9 0 39.37 2.72 8 9 0 43.03 2.27 -9 -9 0 38.38 2.48 9 9 0 36.13 2.76 9 9 0 36.05 2.22 -10 -9 0 45.46 2.88 10 9 0 45.86 3.24 10 9 0 48.03 2.68 11 9 0 57.83 3.10 11 9 0 46.45 3.51 12 9 0 49.64 3.05 12 9 0 45.09 3.62 -12 10 0 14.41 2.21 -12 10 0 7.34 2.38 -11 10 0 34.16 2.45 -11 10 0 30.49 3.62 -11 10 0 37.29 3.17 -10 10 0 37.79 2.73 -10 10 0 31.90 2.28 -10 10 0 35.60 3.78 -9 10 0 53.91 2.78 -9 10 0 52.15 3.07 -9 10 0 65.72 4.22 -8 10 0 59.26 3.92 -8 10 0 64.48 2.85 -8 10 0 62.05 3.14 -7 10 0 160.97 5.35 -7 10 0 153.72 4.94 -7 10 0 167.46 6.70 -6 10 0 23.85 1.56 -6 10 0 24.76 2.72 -6 10 0 28.39 1.91 5 -10 0 99.73 3.39 -5 10 0 97.43 4.59 -5 10 0 100.49 3.34 -5 10 0 99.24 3.59 4 -10 0 89.90 3.07 -4 10 0 94.81 3.30 -4 10 0 91.85 3.04 -4 10 0 88.63 4.27 -4 10 0 94.92 4.04 3 -10 0 135.86 3.99 -3 10 0 143.25 4.00 -3 10 0 141.88 4.24 -3 10 0 135.12 5.16 -3 10 0 136.97 5.48 2 -10 0 49.44 1.91 -2 10 0 49.94 2.38 -2 10 0 51.18 2.10 -2 10 0 52.12 2.95 -2 10 0 48.81 1.88 -2 10 0 50.80 3.04 1 -10 0 168.04 4.42 -1 10 0 166.34 6.11 -1 10 0 170.29 5.42 -1 10 0 167.57 6.10 -1 10 0 161.80 4.37 -1 10 0 166.56 4.58 0 -10 0 88.22 3.90 0 -10 0 84.99 2.63 0 10 0 87.82 4.05 0 10 0 92.32 4.11 0 10 0 86.44 2.73 0 10 0 95.64 3.74 0 10 0 84.03 2.62 0 10 0 95.20 3.86 -1 -10 0 119.90 4.89 1 10 0 121.01 4.87 1 10 0 118.10 4.56 1 10 0 120.50 4.39 1 10 0 112.36 3.27 -2 -10 0 43.56 2.82 2 10 0 43.25 1.71 2 10 0 41.71 2.49 2 10 0 47.66 2.34 2 10 0 44.79 2.82 -3 -10 0 12.57 1.90 3 10 0 16.79 1.55 3 10 0 14.37 1.89 3 10 0 15.69 1.72 3 10 0 15.39 1.13 -4 -10 0 3.82 0.88 4 10 0 2.89 0.95 4 10 0 4.14 0.82 4 10 0 4.49 0.95 4 10 0 5.29 1.32 -5 -10 0 13.00 1.45 5 10 0 12.97 1.49 5 10 0 11.09 1.84 5 10 0 12.72 1.61 5 10 0 10.20 1.24 -6 -10 0 1.80 0.91 6 10 0 1.18 0.87 6 10 0 0.80 0.66 6 10 0 1.49 0.81 -7 -10 0 4.73 1.13 7 10 0 4.86 0.98 7 10 0 8.86 1.56 7 10 0 5.66 1.22 -8 -10 0 2.86 1.06 8 10 0 2.28 0.89 8 10 0 2.89 1.28 9 10 0 1.48 0.87 9 10 0 0.37 1.11 10 10 0 3.69 1.52 10 10 0 2.81 1.05 11 10 0 4.37 1.30 11 10 0 3.49 1.53 12 10 0 20.91 2.84 -11 11 0 1.83 1.20 -11 11 0 1.13 1.86 -10 11 0 2.29 1.79 -10 11 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49.34 3.30 9 4 -9 43.56 2.21 8 4 -9 7.20 1.59 8 4 -9 10.88 1.15 7 4 -9 16.26 1.18 7 4 -9 15.81 2.01 6 4 -9 5.38 0.70 6 4 -9 4.68 1.20 6 4 -9 3.66 1.21 5 4 -9 5.25 1.29 5 4 -9 5.59 0.61 5 4 -9 5.05 1.29 4 4 -9 28.81 2.22 4 4 -9 26.44 0.99 4 4 -9 27.40 2.07 3 4 -9 1.15 0.90 3 4 -9 1.57 0.83 2 4 -9 18.62 1.98 2 4 -9 19.59 1.88 -2 -4 9 17.75 2.32 1 4 -9 4.42 1.12 1 4 -9 3.71 0.99 -1 -4 9 4.29 1.29 0 4 -9 47.41 1.89 0 4 -9 51.85 2.75 0 4 -9 47.50 2.77 0 4 -9 48.18 2.62 0 -4 9 53.33 3.31 -1 4 -9 80.70 2.25 -1 4 -9 76.30 3.39 -1 4 -9 81.23 3.56 -1 4 -9 78.43 2.62 -1 4 -9 79.31 3.70 1 -4 9 81.54 4.26 -2 4 -9 76.43 3.39 -2 4 -9 78.20 3.58 -2 4 -9 76.29 3.69 -2 4 -9 77.38 2.49 -2 4 -9 76.95 2.33 -2 4 -9 78.35 2.68 -3 4 -9 139.44 5.46 -3 4 -9 143.51 5.35 -3 4 -9 145.01 5.12 -3 4 -9 142.12 4.44 -3 4 -9 145.27 3.87 -3 4 -9 145.18 4.09 -4 4 -9 241.13 6.21 -4 4 -9 251.66 7.11 -4 4 -9 233.79 7.54 -4 4 -9 245.75 6.50 -4 4 -9 247.69 8.08 -5 4 -9 136.69 4.67 -5 4 -9 131.69 5.08 -5 4 -9 141.08 4.05 -5 4 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2.45 -2 -2 -19 40.13 2.80 -2 -2 -19 40.61 3.16 -3 -2 -19 35.60 3.46 -3 -2 -19 34.50 2.27 -4 -2 -19 30.34 3.25 -4 -2 -19 31.12 2.30 -5 -2 -19 13.07 1.81 -5 -2 -19 17.78 2.64 -6 -2 -19 18.71 2.81 5 -3 -19 2.85 1.54 5 -3 -19 6.00 1.90 4 -3 -19 7.71 2.04 4 -3 -19 5.26 1.60 4 -3 -19 5.77 1.26 3 -3 -19 21.61 2.70 3 -3 -19 21.87 1.91 3 -3 -19 16.91 2.27 2 -3 -19 21.97 2.42 2 -3 -19 22.12 2.69 2 -3 -19 23.50 2.03 1 -3 -19 34.09 2.18 1 -3 -19 37.02 3.00 1 -3 -19 36.62 2.71 0 -3 -19 45.68 3.33 0 -3 -19 45.40 3.00 0 -3 -19 48.95 2.57 -1 -3 -19 40.72 2.38 -1 -3 -19 43.16 3.19 -1 -3 -19 35.98 2.72 -2 -3 -19 11.06 2.06 -2 -3 -19 15.91 1.75 -2 -3 -19 14.15 2.02 -3 -3 -19 32.04 3.22 -3 -3 -19 33.71 2.28 -3 -3 -19 31.69 2.93 -4 -3 -19 29.53 2.47 -4 -3 -19 26.40 3.08 -5 -3 -19 53.90 3.22 -5 -3 -19 57.26 4.03 -6 -3 -19 46.63 3.77 -7 -3 -19 52.77 4.09 5 -4 -19 5.44 1.79 4 -4 -19 4.65 1.20 4 -4 -19 4.19 1.71 4 -4 -19 4.31 1.52 3 -4 -19 1.95 1.00 3 -4 -19 -0.25 1.22 3 -4 -19 1.28 1.21 2 -4 -19 3.13 1.05 2 -4 -19 4.16 1.41 2 -4 -19 5.93 1.67 1 -4 -19 2.36 0.98 1 -4 -19 1.66 1.26 1 -4 -19 3.07 1.31 0 -4 -19 -0.29 0.78 0 -4 -19 0.67 1.01 0 -4 -19 0.79 1.20 -1 -4 -19 1.75 1.33 -1 -4 -19 1.06 1.06 -1 -4 -19 2.72 1.01 -2 -4 -19 2.76 1.42 -2 -4 -19 2.09 1.05 -2 -4 -19 1.83 1.22 -3 -4 -19 9.39 2.00 -3 -4 -19 9.69 1.52 -3 -4 -19 9.75 1.80 -4 -4 -19 10.03 2.07 -4 -4 -19 12.87 1.82 -5 -4 -19 31.08 2.77 -5 -4 -19 25.91 3.19 -6 -4 -19 44.46 3.63 -7 -4 -19 28.45 3.42 5 -5 -19 37.79 3.60 4 -5 -19 16.15 2.43 4 -5 -19 20.31 2.09 3 -5 -19 26.61 2.88 3 -5 -19 22.66 2.14 3 -5 -19 26.92 2.82 2 -5 -19 19.32 2.49 2 -5 -19 17.92 2.35 2 -5 -19 16.68 1.83 1 -5 -19 43.00 3.12 1 -5 -19 45.63 2.63 1 -5 -19 44.79 3.17 0 -5 -19 19.13 1.93 0 -5 -19 22.89 2.64 0 -5 -19 20.05 2.36 -1 -5 -19 34.84 2.35 -1 -5 -19 37.22 3.33 -1 -5 -19 40.12 2.95 -2 -5 -19 17.32 1.91 -2 -5 -19 14.76 2.10 -2 -5 -19 18.90 2.43 -3 -5 -19 8.94 1.53 -3 -5 -19 6.21 1.63 -3 -5 -19 6.96 1.84 -4 -5 -19 0.67 1.15 -4 -5 -19 0.61 1.22 -4 -5 -19 -0.63 0.91 -5 -5 -19 0.11 1.02 -5 -5 -19 0.82 1.38 -6 -5 -19 2.03 1.66 -7 -5 -19 0.56 1.48 5 -6 -19 16.39 2.54 4 -6 -19 31.27 3.23 3 -6 -19 43.50 2.74 3 -6 -19 46.96 3.37 2 -6 -19 52.50 3.44 2 -6 -19 51.03 3.42 2 -6 -19 60.75 3.10 1 -6 -19 61.37 3.73 1 -6 -19 70.28 3.81 1 -6 -19 58.37 3.11 0 -6 -19 56.53 3.50 0 -6 -19 59.19 3.08 0 -6 -19 55.57 3.48 -1 -6 -19 51.28 3.35 -1 -6 -19 46.48 3.24 -1 -6 -19 48.62 2.80 -2 -6 -19 44.75 3.11 -2 -6 -19 40.05 2.65 -2 -6 -19 46.59 3.28 -3 -6 -19 21.98 2.73 -3 -6 -19 22.49 2.25 -3 -6 -19 22.31 2.62 -4 -6 -19 25.63 2.90 -4 -6 -19 26.08 2.53 -4 -6 -19 30.56 3.25 -5 -6 -19 26.97 3.16 -6 -6 -19 41.64 3.99 -7 -6 -19 19.92 3.02 5 -7 -19 1.11 1.47 4 -7 -19 0.11 1.23 3 -7 -19 1.04 1.28 3 -7 -19 -0.42 0.89 2 -7 -19 11.00 1.68 2 -7 -19 12.91 2.09 -2 7 19 10.50 1.75 1 -7 -19 5.41 1.53 1 -7 -19 5.26 1.55 1 -7 -19 6.95 1.37 0 -7 -19 33.80 3.08 0 -7 -19 32.27 2.94 0 -7 -19 31.03 2.30 -1 -7 -19 13.36 1.77 -1 -7 -19 16.39 2.23 -1 -7 -19 19.88 2.42 -2 -7 -19 24.44 2.67 -2 -7 -19 20.96 2.22 -2 -7 -19 24.16 2.66 -3 -7 -19 21.22 2.26 -3 -7 -19 25.03 2.85 -3 -7 -19 20.39 2.52 -4 -7 -19 33.11 3.31 -4 -7 -19 42.99 3.38 -4 -7 -19 35.03 2.98 -5 -7 -19 46.04 3.57 -6 -7 -19 68.18 4.44 5 -8 -19 7.59 2.07 4 -8 -19 13.67 2.44 -4 8 19 16.64 2.30 3 -8 -19 6.85 1.84 -3 8 19 7.83 1.81 2 -8 -19 10.68 1.69 2 -8 -19 10.09 1.97 -2 8 19 10.38 1.80 1 -8 -19 6.26 1.60 1 -8 -19 3.52 1.16 0 -8 -19 7.06 1.64 0 -8 -19 5.93 1.38 0 -8 -19 6.05 1.64 -1 -8 -19 0.31 1.11 -1 -8 -19 0.15 1.06 -1 -8 -19 0.34 0.99 -2 -8 -19 4.43 1.44 -2 -8 -19 3.10 1.22 -2 -8 -19 5.91 1.63 -3 -8 -19 1.73 1.30 -3 -8 -19 2.00 1.30 -3 -8 -19 0.87 1.01 -4 -8 -19 2.59 1.39 -4 -8 -19 -0.23 0.97 -4 -8 -19 -0.27 1.22 -5 -8 -19 7.04 1.99 -6 -8 -19 13.76 2.56 4 -9 -19 32.72 3.45 -4 9 19 31.16 3.17 3 -9 -19 24.36 2.95 -3 9 19 25.27 2.76 2 -9 -19 35.02 3.42 2 -9 -19 35.99 2.95 -2 9 19 40.51 2.96 1 -9 -19 38.04 3.43 1 -9 -19 40.70 2.75 0 -9 -19 55.25 3.17 0 -9 -19 50.50 3.48 -1 -9 -19 28.96 2.62 -1 -9 -19 26.13 2.81 -2 -9 -19 26.67 2.87 -2 -9 -19 30.14 2.88 -2 -9 -19 36.13 2.92 -3 -9 -19 11.66 1.81 -3 -9 -19 17.86 2.44 -3 -9 -19 9.68 1.95 -4 -9 -19 9.18 1.92 -4 -9 -19 13.92 2.40 -5 -9 -19 2.93 1.61 5 9 19 3.87 1.57 -6 -9 -19 2.36 1.65 6 9 19 2.62 1.54 4 -10 -19 10.24 2.25 -4 10 19 7.12 1.88 3 -10 -19 17.12 2.62 -3 10 19 20.36 2.58 2 -10 -19 17.97 2.54 -2 10 19 18.54 2.40 1 -10 -19 42.64 3.29 0 -10 -19 25.67 2.94 0 -10 -19 27.28 2.59 0 10 19 24.64 2.75 -1 -10 -19 43.10 3.21 -1 -10 -19 40.71 2.78 1 10 19 38.30 3.03 -2 -10 -19 26.32 2.53 -2 -10 -19 24.78 2.89 2 10 19 23.19 2.69 -3 -10 -19 37.93 3.34 3 10 19 31.50 3.08 -4 -10 -19 35.29 3.37 -4 -10 -19 33.91 3.34 4 10 19 29.80 3.07 -5 -10 -19 40.74 3.81 -5 -10 -19 54.59 3.83 5 10 19 45.38 3.44 3 -11 -19 0.31 1.25 -3 11 19 2.44 1.55 -3 11 19 0.47 1.51 2 -11 -19 1.86 1.40 -2 11 19 1.04 1.45 -2 11 19 2.64 1.47 1 -11 -19 -0.34 1.16 -1 11 19 -2.11 1.12 0 -11 -19 5.65 1.63 0 11 19 2.90 1.52 -1 -11 -19 9.27 1.97 1 11 19 5.49 1.77 -2 -11 -19 13.26 2.22 2 11 19 7.23 1.80 -3 -11 -19 7.28 1.85 3 11 19 8.52 1.89 -4 -11 -19 17.32 2.59 4 11 19 14.06 2.32 -5 -11 -19 30.16 3.28 -5 -11 -19 19.93 2.74 5 11 19 27.00 3.02 2 -12 -19 12.72 2.28 -2 12 19 14.22 2.28 -2 12 19 17.57 2.73 1 -12 -19 23.02 2.84 -1 12 19 22.25 2.84 0 -12 -19 9.82 2.05 0 12 19 10.62 2.19 -1 -12 -19 10.40 2.02 1 12 19 14.29 2.39 -2 -12 -19 1.11 1.21 2 12 19 2.26 1.46 -3 -12 -19 0.83 1.31 3 12 19 1.72 1.43 -4 -12 -19 0.20 1.23 4 12 19 0.26 1.36 -1 13 19 29.59 3.05 0 -13 -19 37.74 3.58 0 13 19 39.46 3.75 -1 -13 -19 23.18 2.84 1 13 19 19.38 2.75 -2 -13 -19 38.65 3.57 2 13 19 38.44 3.62 0 2 -20 12.76 2.42 -1 2 -20 7.96 2.04 2 1 -20 9.36 2.14 1 1 -20 2.39 1.60 0 1 -20 3.18 1.52 -1 1 -20 1.00 1.47 -2 1 -20 1.07 1.31 -3 1 -20 6.97 1.94 3 0 -20 21.36 2.85 2 0 -20 39.54 3.72 1 0 -20 49.33 3.71 0 0 -20 34.69 3.46 -1 0 -20 22.57 2.85 -2 0 -20 11.37 2.25 -3 0 -20 16.77 2.59 -4 0 -20 2.20 1.62 3 -1 -20 32.44 3.45 2 -1 -20 34.50 3.40 1 -1 -20 51.09 3.71 0 -1 -20 40.36 3.30 -1 -1 -20 34.31 3.42 -1 -1 -20 33.88 2.90 -2 -1 -20 20.61 2.77 -3 -1 -20 37.45 3.69 -4 -1 -20 27.18 3.20 4 -2 -20 0.40 1.37 4 -2 -20 0.98 1.25 3 -2 -20 0.55 1.21 3 -2 -20 2.87 1.60 2 -2 -20 1.45 1.18 2 -2 -20 4.59 1.65 1 -2 -20 1.11 1.21 1 -2 -20 0.82 1.33 0 -2 -20 3.11 1.27 0 -2 -20 1.59 1.42 -1 -2 -20 3.97 1.61 -1 -2 -20 1.08 1.16 -1 -2 -20 3.51 1.04 -2 -2 -20 5.66 1.52 -2 -2 -20 6.95 1.26 -2 -2 -20 3.98 1.63 -3 -2 -20 11.44 2.20 -3 -2 -20 10.62 1.54 -4 -2 -20 35.53 3.64 -5 -2 -20 27.00 3.32 4 -3 -20 18.18 2.64 4 -3 -20 15.73 2.32 3 -3 -20 26.17 2.99 3 -3 -20 20.46 2.52 2 -3 -20 11.96 1.53 2 -3 -20 14.94 2.37 2 -3 -20 13.84 2.09 1 -3 -20 22.23 2.72 1 -3 -20 22.87 1.96 1 -3 -20 20.95 2.43 0 -3 -20 19.13 2.56 0 -3 -20 18.40 1.78 0 -3 -20 18.41 2.27 -1 -3 -20 14.12 1.67 -1 -3 -20 11.56 1.91 -1 -3 -20 11.66 2.13 -2 -3 -20 1.18 1.20 -2 -3 -20 3.96 1.11 -2 -3 -20 2.34 1.34 -3 -3 -20 -0.08 0.91 -3 -3 -20 0.06 1.06 -3 -3 -20 0.76 1.29 -4 -3 -20 2.77 1.61 -5 -3 -20 -0.55 1.37 4 -4 -20 36.49 3.35 4 -4 -20 35.03 3.45 3 -4 -20 24.66 2.83 3 -4 -20 17.67 2.39 2 -4 -20 57.41 3.68 2 -4 -20 57.93 3.76 2 -4 -20 65.49 3.08 1 -4 -20 36.99 2.88 1 -4 -20 40.86 2.44 1 -4 -20 39.75 3.13 0 -4 -20 60.66 2.98 0 -4 -20 54.09 3.48 0 -4 -20 57.23 3.70 -1 -4 -20 40.87 3.15 -1 -4 -20 38.23 2.83 -1 -4 -20 41.81 2.52 -2 -4 -20 31.11 3.19 -2 -4 -20 27.74 2.31 -2 -4 -20 27.66 2.77 -3 -4 -20 12.70 2.09 -3 -4 -20 12.64 1.71 -3 -4 -20 8.61 2.03 -4 -4 -20 17.99 2.63 -5 -4 -20 29.43 3.38 4 -5 -20 2.65 1.55 3 -5 -20 15.38 2.31 3 -5 -20 16.00 2.38 2 -5 -20 17.05 2.33 2 -5 -20 19.56 2.51 2 -5 -20 16.89 1.90 1 -5 -20 20.43 2.00 1 -5 -20 16.82 2.22 1 -5 -20 16.90 2.37 0 -5 -20 22.34 2.64 0 -5 -20 23.59 2.16 0 -5 -20 21.40 2.50 -1 -5 -20 22.54 2.16 -1 -5 -20 22.11 2.64 -1 -5 -20 25.94 2.71 -2 -5 -20 20.07 2.10 -2 -5 -20 19.48 2.42 -2 -5 -20 25.97 2.88 -3 -5 -20 32.13 3.30 -3 -5 -20 28.62 2.90 -4 -5 -20 29.01 3.22 -5 -5 -20 54.47 4.03 4 -6 -20 4.18 1.68 3 -6 -20 -0.19 1.20 2 -6 -20 3.33 1.43 2 -6 -20 3.14 1.46 1 -6 -20 1.38 1.02 1 -6 -20 1.64 1.27 1 -6 -20 0.07 1.09 0 -6 -20 3.21 1.42 0 -6 -20 5.41 1.23 0 -6 -20 2.80 1.38 -1 -6 -20 0.27 1.10 -1 -6 -20 0.98 1.20 -1 -6 -20 -0.09 0.85 -2 -6 -20 0.82 1.26 -2 -6 -20 -0.33 0.90 -2 -6 -20 -0.11 1.05 -3 -6 -20 4.69 1.70 -3 -6 -20 7.67 1.78 -4 -6 -20 11.53 2.30 -4 -6 -20 10.80 2.03 -5 -6 -20 20.54 2.90 4 -7 -20 19.08 2.71 3 -7 -20 40.42 3.62 2 -7 -20 22.18 2.70 1 -7 -20 53.18 3.61 0 -7 -20 27.21 2.80 0 -7 -20 21.58 2.58 -1 -7 -20 29.91 2.95 -1 -7 -20 22.61 2.68 -2 -7 -20 11.53 2.05 -2 -7 -20 8.07 1.84 -3 -7 -20 7.66 1.93 -3 -7 -20 11.30 2.01 -4 -7 -20 2.36 1.51 -4 -7 -20 1.92 1.44 -5 -7 -20 8.98 2.20 3 -8 -20 16.71 2.52 2 -8 -20 22.23 2.72 -2 8 20 23.17 2.48 1 -8 -20 26.31 3.02 -1 8 20 26.82 2.61 0 -8 -20 33.28 3.21 -1 -8 -20 53.55 3.36 -1 -8 -20 45.77 3.42 -2 -8 -20 28.18 2.88 -2 -8 -20 29.16 2.95 -3 -8 -20 27.47 2.96 -3 -8 -20 30.31 3.18 -4 -8 -20 43.77 3.46 -4 -8 -20 30.01 3.27 -5 -8 -20 42.29 3.96 3 -9 -20 0.33 1.33 -3 9 20 0.23 1.29 2 -9 -20 0.24 1.26 -2 9 20 0.57 1.25 1 -9 -20 -0.74 1.19 -1 9 20 1.04 1.26 0 -9 -20 6.43 1.72 -1 -9 -20 4.33 1.58 -2 -9 -20 18.06 2.51 -3 -9 -20 11.74 2.16 -3 -9 -20 12.49 2.17 -4 -9 -20 29.04 3.22 -4 -9 -20 33.24 3.39 2 -10 -20 18.33 2.65 -2 10 20 22.00 2.61 1 -10 -20 12.61 2.31 -1 10 20 16.79 2.23 0 -10 -20 17.72 2.51 -1 -10 -20 -1.10 1.06 -2 -10 -20 -0.04 1.16 -3 -10 -20 1.86 1.45 -1 11 20 31.08 2.96 0 -11 -20 27.13 2.98 -1 -11 -20 11.09 2.19 -2 -11 -20 11.41 2.13 2 11 20 16.77 2.42 0 -2 -21 19.92 2.72 0 -2 -21 25.48 2.58 -1 -2 -21 24.46 2.98 -1 -2 -21 25.94 2.61 -2 -2 -21 12.98 2.36 1 -3 -21 14.44 2.12 1 -3 -21 12.64 2.28 0 -3 -21 7.74 1.91 0 -3 -21 9.80 1.78 -1 -3 -21 22.46 2.81 -1 -3 -21 23.24 2.56 -2 -3 -21 21.70 2.82 -2 -3 -21 16.73 2.26 1 -4 -21 -0.85 1.18 1 -4 -21 -1.33 0.98 0 -4 -21 -0.85 1.19 0 -4 -21 -1.53 0.92 -1 -4 -21 4.08 1.43 -1 -4 -21 4.45 1.71 -2 -4 -21 12.12 2.00 -2 -4 -21 8.04 1.90 -3 -4 -21 14.17 2.43 -3 -4 -21 17.19 2.33 1 -5 -21 25.61 2.88 1 -5 -21 27.39 2.90 0 -5 -21 7.92 1.75 0 -5 -21 7.99 1.92 -1 -5 -21 10.02 1.87 -1 -5 -21 9.88 2.05 -2 -5 -21 1.55 1.26 -2 -5 -21 3.16 1.48 -3 -5 -21 0.71 1.39 -3 -5 -21 2.16 1.35 1 -6 -21 17.58 2.45 1 -6 -21 17.98 2.36 0 -6 -21 30.21 3.07 0 -6 -21 34.63 3.23 -1 -6 -21 20.51 2.58 -1 -6 -21 25.84 2.95 -2 -6 -21 26.52 2.90 -2 -6 -21 35.49 3.41 -3 -6 -21 23.15 2.74 -3 -6 -21 32.15 3.32 1 -7 -21 0.57 1.24 0 -7 -21 11.41 2.08 0 -7 -21 11.69 2.11 -1 -7 -21 20.19 2.65 -1 -7 -21 21.65 2.66 -2 -7 -21 16.54 2.40 -2 -7 -21 25.97 2.94 0 -8 -21 7.37 1.85 -1 -8 -21 1.67 1.33 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 92686 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ir Ir1 0.01923(2) 0.35995(2) 0.25405(2) 0.00945(2) Uani d . . . 1 . . Cl Cl1 -0.11617(5) 0.34993(4) 0.09570(3) 0.01803(8) Uani d . . . 1 . . N N1 0.13595(18) 0.11356(13) 0.35404(12) 0.0143(3) Uani d . . . 1 . . N N2 -0.10511(18) 0.11536(13) 0.31773(13) 0.0154(3) Uani d . . . 1 . . N N3 0.21756(17) 0.32408(13) 0.16052(12) 0.0131(2) Uani d . . . 1 . . C C1 -0.0918(2) 0.53242(15) 0.25149(14) 0.0135(3) Uani d . . . 1 . . C C2 0.0678(2) 0.53769(14) 0.26813(14) 0.0127(3) Uani d . . . 1 . . C C3 0.10819(19) 0.45008(14) 0.36494(13) 0.0116(3) Uani d . . . 1 . . C C4 -0.03430(19) 0.39515(14) 0.40903(13) 0.0112(3) Uani d . . . 1 . . C C5 -0.15704(19) 0.44261(15) 0.33705(14) 0.0131(3) Uani d . . . 1 . . C C6 -0.1806(2) 0.60971(17) 0.16271(16) 0.0207(4) Uani d . . . 1 . . H H6A -0.1106 0.6366 0.1 0.031 Uiso calc U . R 1 . . H H6B -0.2251 0.6756 0.1873 0.031 Uiso calc U . R 1 . . H H6C -0.2643 0.5677 0.1426 0.031 Uiso calc U . R 1 . . C C7 0.1735(2) 0.62620(16) 0.20322(16) 0.0188(3) Uani d . . . 1 . . H H7A 0.176 0.6226 0.1275 0.028 Uiso calc U . R 1 . . H H7B 0.2785 0.6114 0.231 0.028 Uiso calc U . R 1 . . H H7C 0.1351 0.7025 0.2087 0.028 Uiso calc U . R 1 . . C C8 0.2601(2) 0.43634(16) 0.41931(15) 0.0161(3) Uani d . . . 1 . . H H8A 0.2824 0.5079 0.438 0.024 Uiso calc U . R 1 . . H H8B 0.3427 0.4179 0.3705 0.024 Uiso calc U . R 1 . . H H8C 0.2548 0.3742 0.4851 0.024 Uiso calc U . R 1 . . C C9 -0.0496(2) 0.30693(16) 0.51397(14) 0.0159(3) Uani d . . . 1 . . H H9A -0.0595 0.345 0.5734 0.024 Uiso calc U . R 1 . . H H9B 0.0428 0.2553 0.5233 0.024 Uiso calc U . R 1 . . H H9C -0.142 0.2628 0.5139 0.024 Uiso calc U . R 1 . . C C10 -0.3273(2) 0.42129(17) 0.35482(16) 0.0175(3) Uani d . . . 1 . . H H10A -0.3423 0.3516 0.4123 0.026 Uiso calc U . R 1 . . H H10B -0.3701 0.4118 0.288 0.026 Uiso calc U . R 1 . . H H10C -0.3808 0.4865 0.3757 0.026 Uiso calc U . R 1 . . C C11 0.01423(19) 0.18585(15) 0.31392(13) 0.0123(3) Uani d . . . 1 . . C C12 0.0934(2) 0.00095(16) 0.37877(16) 0.0193(3) Uani d . . . 1 . . H H12 0.1583 -0.0647 0.4066 0.023 Uiso calc U . R 1 . . C C13 -0.0582(2) 0.00161(16) 0.35594(17) 0.0209(4) Uani d . . . 1 . . H H13 -0.1203 -0.0632 0.3644 0.025 Uiso calc U . R 1 . . C C14 0.2910(2) 0.14556(17) 0.37449(17) 0.0191(3) Uani d . . . 1 . . H H14A 0.3602 0.1453 0.3116 0.029 Uiso calc U . R 1 . . H H14B 0.3318 0.0905 0.438 0.029 Uiso calc U . R 1 . . H H14C 0.2851 0.2224 0.3876 0.029 Uiso calc U . R 1 . . C C15 -0.2673(2) 0.14949(18) 0.29516(18) 0.0222(4) Uani d . . . 1 . . H H15A -0.3279 0.1396 0.3633 0.033 Uiso calc U . R 1 . . H H15B -0.3086 0.1017 0.2519 0.033 Uiso calc U . R 1 . . H H15C -0.2743 0.2301 0.2552 0.033 Uiso calc U . R 1 . . C C16 0.2209(2) 0.23532(16) 0.11352(14) 0.0160(3) Uani d . . . 1 . . H H16 0.1303 0.1921 0.119 0.019 Uiso calc U . R 1 . . C C17 0.3504(2) 0.20448(18) 0.05779(15) 0.0195(3) Uani d . . . 1 . . H H17 0.3487 0.141 0.0263 0.023 Uiso calc U . R 1 . . C C18 0.4830(2) 0.26767(19) 0.04843(16) 0.0216(4) Uani d . . . 1 . . H H18 0.5742 0.2474 0.0118 0.026 Uiso calc U . R 1 . . C C19 0.4792(2) 0.36108(19) 0.09386(16) 0.0205(4) Uani d . . . 1 . . H H19 0.5671 0.4073 0.087 0.025 Uiso calc U . R 1 . . C C20 0.3456(2) 0.38604(17) 0.14930(15) 0.0166(3) Uani d . . . 1 . . H H20 0.3444 0.4497 0.1808 0.02 Uiso calc U . R 1 . . Cl Cl1S 0.1002(5) 0.0407(4) -0.0918(2) 0.1085(11) Uani d . P D 0.5 A 2 C C1S 0.078(4) -0.081(3) 0.010(2) 0.1085(11) Uani d U P D 0.25 A 2 H H1SA 0.1707 -0.0993 0.0544 0.13 Uiso calc U P R 0.25 A 2 H H1SB 0.0571 -0.1476 -0.0194 0.13 Uiso calc U P R 0.25 A 2 Cl Cl2S 0.1481(4) -0.0409(3) -0.0400(2) 0.0832(7) Uani d . P D 0.5 B 1 C C2S -0.022(3) 0.062(2) -0.0480(18) 0.0832(7) Uani d U P D 0.25 B 1 H H2SA 0.019 0.1382 -0.0522 0.1 Uiso calc U P R 0.25 B 1 H H2SB -0.0717 0.0664 -0.1172 0.1 Uiso calc U P R 0.25 B 1 S S1 -0.48512(5) -0.20570(4) 0.36761(4) 0.01546(8) Uani d . . . 1 . . F F1 -0.5062(2) -0.01794(13) 0.21238(14) 0.0473(5) Uani d . . . 1 . . F F2 -0.4883(2) -0.17344(17) 0.15795(12) 0.0455(4) Uani d . . . 1 . . F F3 -0.70136(17) -0.12351(13) 0.22733(12) 0.0334(3) Uani d . . . 1 . . O O1 -0.31988(18) -0.19228(14) 0.36099(14) 0.0275(3) Uani d . . . 1 . . O O2 -0.5706(2) -0.14811(16) 0.43948(13) 0.0309(4) Uani d . . . 1 . . O O3 -0.5338(2) -0.31963(13) 0.37329(15) 0.0302(4) Uani d . . . 1 . . C C21 -0.5471(3) -0.12596(17) 0.23441(16) 0.0203(3) Uani d . . . 1 . . 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 0.00788(3) 0.01114(3) 0.00951(3) -0.00100(2) -0.00092(2) -0.00263(2) Cl1 0.01352(17) 0.0282(2) 0.01350(17) -0.00175(15) -0.00356(14) -0.00657(16) N1 0.0151(6) 0.0132(6) 0.0148(6) -0.0004(5) -0.0013(5) -0.0041(5) N2 0.0148(6) 0.0136(6) 0.0186(7) -0.0044(5) 0.0016(5) -0.0049(6) N3 0.0107(6) 0.0168(7) 0.0115(6) 0.0000(5) -0.0001(5) -0.0033(5) C1 0.0140(7) 0.0125(7) 0.0130(7) 0.0024(5) -0.0022(5) -0.0018(6) C2 0.0150(7) 0.0108(7) 0.0122(7) -0.0015(5) -0.0015(5) -0.0024(5) C3 0.0123(6) 0.0113(6) 0.0120(7) 0.0000(5) -0.0025(5) -0.0041(5) C4 0.0119(6) 0.0120(7) 0.0100(6) 0.0002(5) -0.0009(5) -0.0035(5) C5 0.0118(6) 0.0153(7) 0.0128(7) 0.0018(5) -0.0014(5) -0.0048(6) C6 0.0221(9) 0.0204(9) 0.0170(8) 0.0054(7) -0.0064(7) 0.0003(7) C7 0.0230(9) 0.0152(8) 0.0170(8) -0.0064(6) 0.0001(7) -0.0008(6) C8 0.0132(7) 0.0181(8) 0.0183(8) -0.0007(6) -0.0047(6) -0.0062(6) C9 0.0201(8) 0.0147(7) 0.0119(7) -0.0005(6) 0.0000(6) -0.0012(6) C10 0.0095(7) 0.0235(9) 0.0209(8) 0.0011(6) -0.0002(6) -0.0084(7) C11 0.0121(6) 0.0143(7) 0.0114(7) -0.0013(5) 0.0011(5) -0.0053(6) C12 0.0233(9) 0.0126(7) 0.0213(9) 0.0001(6) 0.0012(7) -0.0034(7) C13 0.0242(9) 0.0128(8) 0.0259(9) -0.0047(6) 0.0023(7) -0.0050(7) C14 0.0156(7) 0.0189(8) 0.0235(9) 0.0018(6) -0.0054(7) -0.0061(7) C15 0.0128(7) 0.0231(9) 0.0306(10) -0.0047(7) 0.0000(7) -0.0057(8) C16 0.0160(7) 0.0200(8) 0.0131(7) -0.0003(6) -0.0003(6) -0.0064(6) C17 0.0203(8) 0.0240(9) 0.0148(8) 0.0045(7) 0.0007(6) -0.0069(7) C18 0.0150(8) 0.0310(10) 0.0173(8) 0.0054(7) 0.0016(6) -0.0045(8) C19 0.0115(7) 0.0312(10) 0.0180(8) -0.0012(7) 0.0000(6) -0.0047(8) C20 0.0120(7) 0.0199(8) 0.0178(8) -0.0021(6) -0.0001(6) -0.0041(7) Cl1S 0.137(3) 0.122(3) 0.0750(18) -0.048(2) 0.0182(19) -0.0367(19) C1S 0.137(3) 0.122(3) 0.0750(18) -0.048(2) 0.0182(19) -0.0367(19) Cl2S 0.0877(18) 0.0962(19) 0.0692(15) 0.0288(15) -0.0233(13) -0.0296(14) C2S 0.0877(18) 0.0962(19) 0.0692(15) 0.0288(15) -0.0233(13) -0.0296(14) S1 0.01472(18) 0.01502(18) 0.01623(19) -0.00069(14) -0.00300(15) -0.00259(15) F1 0.0663(12) 0.0221(7) 0.0459(10) -0.0172(7) -0.0276(9) 0.0131(7) F2 0.0535(10) 0.0657(12) 0.0186(6) 0.0170(9) 0.0010(6) -0.0168(7) F3 0.0262(7) 0.0412(8) 0.0332(7) 0.0048(6) -0.0157(6) -0.0087(6) O1 0.0157(6) 0.0298(8) 0.0337(9) -0.0035(6) -0.0053(6) -0.0006(7) O2 0.0330(9) 0.0429(10) 0.0189(7) 0.0099(7) -0.0035(6) -0.0131(7) O3 0.0328(9) 0.0162(7) 0.0386(9) -0.0079(6) -0.0094(7) 0.0015(6) C21 0.0256(9) 0.0183(8) 0.0172(8) -0.0009(7) -0.0039(7) -0.0041(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle C11 Ir1 N3 . . 85.46(6) C11 Ir1 C4 . . 93.57(6) N3 Ir1 C4 . . 138.93(6) C11 Ir1 C5 . . 109.50(7) N3 Ir1 C5 . . 164.33(7) C4 Ir1 C5 . . 38.91(6) C11 Ir1 C3 . . 114.02(6) N3 Ir1 C3 . . 104.87(6) C4 Ir1 C3 . . 39.09(6) C5 Ir1 C3 . . 65.36(6) C11 Ir1 C1 . . 147.58(6) N3 Ir1 C1 . . 126.92(6) C4 Ir1 C1 . . 63.87(6) C5 Ir1 C1 . . 38.45(7) C3 Ir1 C1 . . 63.60(6) C11 Ir1 C2 . . 152.41(6) N3 Ir1 C2 . . 101.04(6) C4 Ir1 C2 . . 63.88(6) C5 Ir1 C2 . . 63.56(6) C3 Ir1 C2 . . 38.40(6) C1 Ir1 C2 . . 36.54(6) C11 Ir1 Cl1 . . 91.57(5) N3 Ir1 Cl1 . . 82.68(4) C4 Ir1 Cl1 . . 138.34(4) C5 Ir1 Cl1 . . 101.00(5) C3 Ir1 Cl1 . . 153.57(5) C1 Ir1 Cl1 . . 91.40(5) C2 Ir1 Cl1 . . 115.75(4) C11 N1 C12 . . 110.92(16) C11 N1 C14 . . 127.00(15) C12 N1 C14 . . 122.03(16) C11 N2 C13 . . 111.32(16) C11 N2 C15 . . 126.85(16) C13 N2 C15 . . 121.62(16) C20 N3 C16 . . 117.57(15) C20 N3 Ir1 . . 121.51(12) C16 N3 Ir1 . . 120.87(12) C2 C1 C5 . . 108.87(15) C2 C1 C6 . . 125.55(17) C5 C1 C6 . . 125.54(16) C2 C1 Ir1 . . 72.31(9) C5 C1 Ir1 . . 67.78(9) C6 C1 Ir1 . . 127.68(13) C1 C2 C3 . . 108.45(15) C1 C2 C7 . . 125.25(16) C3 C2 C7 . . 126.03(16) C1 C2 Ir1 . . 71.15(10) C3 C2 Ir1 . . 67.80(9) C7 C2 Ir1 . . 131.37(12) C4 C3 C2 . . 106.85(14) C4 C3 C8 . . 126.32(16) C2 C3 C8 . . 125.81(16) C4 C3 Ir1 . . 69.74(9) C2 C3 Ir1 . . 73.81(9) C8 C3 Ir1 . . 130.57(12) C5 C4 C3 . . 108.39(15) C5 C4 C9 . . 126.56(16) C3 C4 C9 . . 125.02(15) C5 C4 Ir1 . . 70.73(9) C3 C4 Ir1 . . 71.17(9) C9 C4 Ir1 . . 125.49(12) C4 C5 C1 . . 107.30(15) C4 C5 C10 . . 127.45(16) C1 C5 C10 . . 124.36(16) C4 C5 Ir1 . . 70.36(9) C1 C5 Ir1 . . 73.77(9) C10 C5 Ir1 . . 129.65(12) C1 C6 H6A . . 109.5 C1 C6 H6B . . 109.5 H6A C6 H6B . . 109.5 C1 C6 H6C . . 109.5 H6A C6 H6C . . 109.5 H6B C6 H6C . . 109.5 C2 C7 H7A . . 109.5 C2 C7 H7B . . 109.5 H7A C7 H7B . . 109.5 C2 C7 H7C . . 109.5 H7A C7 H7C . . 109.5 H7B C7 H7C . . 109.5 C3 C8 H8A . . 109.5 C3 C8 H8B . . 109.5 H8A C8 H8B . . 109.5 C3 C8 H8C . . 109.5 H8A C8 H8C . . 109.5 H8B C8 H8C . . 109.5 C4 C9 H9A . . 109.5 C4 C9 H9B . . 109.5 H9A C9 H9B . . 109.5 C4 C9 H9C . . 109.5 H9A C9 H9C . . 109.5 H9B C9 H9C . . 109.5 C5 C10 H10A . . 109.5 C5 C10 H10B . . 109.5 H10A C10 H10B . . 109.5 C5 C10 H10C . . 109.5 H10A C10 H10C . . 109.5 H10B C10 H10C . . 109.5 N2 C11 N1 . . 104.19(15) N2 C11 Ir1 . . 128.94(13) N1 C11 Ir1 . . 126.78(13) C13 C12 N1 . . 107.08(17) C13 C12 H12 . . 126.5 N1 C12 H12 . . 126.5 C12 C13 N2 . . 106.46(17) C12 C13 H13 . . 126.8 N2 C13 H13 . . 126.8 N1 C14 H14A . . 109.5 N1 C14 H14B . . 109.5 H14A C14 H14B . . 109.5 N1 C14 H14C . . 109.5 H14A C14 H14C . . 109.5 H14B C14 H14C . . 109.5 N2 C15 H15A . . 109.5 N2 C15 H15B . . 109.5 H15A C15 H15B . . 109.5 N2 C15 H15C . . 109.5 H15A C15 H15C . . 109.5 H15B C15 H15C . . 109.5 N3 C16 C17 . . 122.89(18) N3 C16 H16 . . 118.6 C17 C16 H16 . . 118.6 C16 C17 C18 . . 119.06(18) C16 C17 H17 . . 120.5 C18 C17 H17 . . 120.5 C19 C18 C17 . . 118.46(17) C19 C18 H18 . . 120.8 C17 C18 H18 . . 120.8 C20 C19 C18 . . 119.13(19) C20 C19 H19 . . 120.4 C18 C19 H19 . . 120.4 N3 C20 C19 . . 122.85(18) N3 C20 H20 . . 118.6 C19 C20 H20 . . 118.6 C1S Cl1S C1S . 2 77.3(16) Cl1S C1S Cl1S . 2 102.7(16) Cl1S C1S H1SA . . 111.2 Cl1S C1S H1SA 2 . 111.2 Cl1S C1S H1SB . . 111.2 Cl1S C1S H1SB 2 . 111.2 H1SA C1S H1SB . . 109.1 C2S Cl2S C2S 2 . 60.1(13) Cl2S C2S Cl2S 2 . 119.9(13) Cl2S C2S H2SA 2 . 107.3 Cl2S C2S H2SA . . 107.3 Cl2S C2S H2SB 2 . 107.3 Cl2S C2S H2SB . . 107.3 H2SA C2S H2SB . . 106.9 O1 S1 O3 . . 115.34(10) O1 S1 O2 . . 115.41(11) O3 S1 O2 . . 114.59(11) O1 S1 C21 . . 103.11(10) O3 S1 C21 . . 102.66(10) O2 S1 C21 . . 103.14(10) F2 C21 F1 . . 108.9(2) F2 C21 F3 . . 106.54(17) F1 C21 F3 . . 106.55(17) F2 C21 S1 . . 111.34(15) F1 C21 S1 . . 111.58(14) F3 C21 S1 . . 111.69(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ir1 C11 . 2.0500(17) Ir1 N3 . 2.1317(14) Ir1 C4 . 2.1544(16) Ir1 C5 . 2.1593(16) Ir1 C3 . 2.1736(16) Ir1 C1 . 2.2395(16) Ir1 C2 . 2.2545(17) Ir1 Cl1 . 2.4150(4) N1 C11 . 1.365(2) N1 C12 . 1.379(2) N1 C14 . 1.461(2) N2 C11 . 1.357(2) N2 C13 . 1.384(2) N2 C15 . 1.460(2) N3 C20 . 1.345(2) N3 C16 . 1.350(2) C1 C2 . 1.409(2) C1 C5 . 1.450(3) C1 C6 . 1.493(2) C2 C3 . 1.458(2) C2 C7 . 1.498(3) C3 C4 . 1.448(2) C3 C8 . 1.493(2) C4 C5 . 1.437(2) C4 C9 . 1.497(2) C5 C10 . 1.500(2) C6 H6A . 0.98 C6 H6B . 0.98 C6 H6C . 0.98 C7 H7A . 0.98 C7 H7B . 0.98 C7 H7C . 0.98 C8 H8A . 0.98 C8 H8B . 0.98 C8 H8C . 0.98 C9 H9A . 0.98 C9 H9B . 0.98 C9 H9C . 0.98 C10 H10A . 0.98 C10 H10B . 0.98 C10 H10C . 0.98 C12 C13 . 1.351(3) C12 H12 . 0.95 C13 H13 . 0.95 C14 H14A . 0.98 C14 H14B . 0.98 C14 H14C . 0.98 C15 H15A . 0.98 C15 H15B . 0.98 C15 H15C . 0.98 C16 C17 . 1.383(3) C16 H16 . 0.95 C17 C18 . 1.388(3) C17 H17 . 0.95 C18 C19 . 1.388(3) C18 H18 . 0.95 C19 C20 . 1.385(3) C19 H19 . 0.95 C20 H20 . 0.95 Cl1S C1S . 1.72(3) Cl1S C1S 2 1.93(3) C1S Cl1S 2 1.93(3) C1S H1SA . 0.99 C1S H1SB . 0.99 Cl2S C2S 2 1.51(2) Cl2S C2S . 1.86(2) C2S Cl2S 2 1.51(2) C2S H2SA . 0.99 C2S H2SB . 0.99 S1 O1 . 1.4379(16) S1 O3 . 1.4390(16) S1 O2 . 1.4410(16) S1 C21 . 1.827(2) F1 C21 . 1.324(2) F2 C21 . 1.321(2) F3 C21 . 1.335(2) 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion C5 C1 C2 C3 . . 0.44(19) C6 C1 C2 C3 . . 178.23(16) Ir1 C1 C2 C3 . . -57.67(11) C5 C1 C2 C7 . . -174.02(16) C6 C1 C2 C7 . . 3.8(3) Ir1 C1 C2 C7 . . 127.87(17) C5 C1 C2 Ir1 . . 58.10(11) C6 C1 C2 Ir1 . . -124.11(18) C1 C2 C3 C4 . . -2.58(18) C7 C2 C3 C4 . . 171.83(16) Ir1 C2 C3 C4 . . -62.31(10) C1 C2 C3 C8 . . -171.55(16) C7 C2 C3 C8 . . 2.9(3) Ir1 C2 C3 C8 . . 128.72(17) C1 C2 C3 Ir1 . . 59.73(12) C7 C2 C3 Ir1 . . -125.86(17) C2 C3 C4 C5 . . 3.75(18) C8 C3 C4 C5 . . 172.65(15) Ir1 C3 C4 C5 . . -61.26(11) C2 C3 C4 C9 . . -174.32(15) C8 C3 C4 C9 . . -5.4(3) Ir1 C3 C4 C9 . . 120.67(16) C2 C3 C4 Ir1 . . 65.01(11) C8 C3 C4 Ir1 . . -126.09(16) C3 C4 C5 C1 . . -3.50(18) C9 C4 C5 C1 . . 174.53(15) Ir1 C4 C5 C1 . . -65.04(11) C3 C4 C5 C10 . . -173.00(16) C9 C4 C5 C10 . . 5.0(3) Ir1 C4 C5 C10 . . 125.46(18) C3 C4 C5 Ir1 . . 61.54(11) C9 C4 C5 Ir1 . . -120.43(16) C2 C1 C5 C4 . . 1.90(19) C6 C1 C5 C4 . . -175.89(16) Ir1 C1 C5 C4 . . 62.79(11) C2 C1 C5 C10 . . 171.80(16) C6 C1 C5 C10 . . -6.0(3) Ir1 C1 C5 C10 . . -127.31(17) C2 C1 C5 Ir1 . . -60.89(12) C6 C1 C5 Ir1 . . 121.32(18) C13 N2 C11 N1 . . -1.9(2) C15 N2 C11 N1 . . 172.77(17) C13 N2 C11 Ir1 . . 174.79(13) C15 N2 C11 Ir1 . . -10.5(3) C12 N1 C11 N2 . . 1.82(19) C14 N1 C11 N2 . . -175.64(17) C12 N1 C11 Ir1 . . -174.96(12) C14 N1 C11 Ir1 . . 7.6(3) C11 N1 C12 C13 . . -1.1(2) C14 N1 C12 C13 . . 176.51(17) N1 C12 C13 N2 . . -0.1(2) C11 N2 C13 C12 . . 1.3(2) C15 N2 C13 C12 . . -173.70(18) C20 N3 C16 C17 . . 1.8(3) Ir1 N3 C16 C17 . . -175.88(14) N3 C16 C17 C18 . . -0.6(3) C16 C17 C18 C19 . . -1.2(3) C17 C18 C19 C20 . . 1.8(3) C16 N3 C20 C19 . . -1.2(3) Ir1 N3 C20 C19 . . 176.49(14) C18 C19 C20 N3 . . -0.6(3) C1S Cl1S C1S Cl1S 2 2 0.0000(10) C2S Cl2S C2S Cl2S 2 2 0.0000(10) O1 S1 C21 F2 . . 64.51(18) O3 S1 C21 F2 . . -55.67(19) O2 S1 C21 F2 . . -175.03(17) O1 S1 C21 F1 . . -57.37(18) O3 S1 C21 F1 . . -177.55(17) O2 S1 C21 F1 . . 63.08(19) O1 S1 C21 F3 . . -176.51(14) O3 S1 C21 F3 . . 63.31(16) O2 S1 C21 F3 . . -56.06(17)