#------------------------------------------------------------------------------ #$Date: 2024-04-17 04:42:11 +0300 (Wed, 17 Apr 2024) $ #$Revision: 291250 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248435.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_7248435 loop_ _publ_author_name 'Atiga, Simeon' 'Saunders, Graham C.' 'Henderson, William' _publ_section_title ; Selenosalicylate; a little-studied heavy-element analogue of the versatile thiosalicylate ligand ; _journal_issue 18 _journal_name_full 'RSC Advances' _journal_page_first 12323 _journal_page_last 12336 _journal_paper_doi 10.1039/D4RA00926F _journal_volume 14 _journal_year 2024 _chemical_formula_moiety '2(C35 H34 Ir O2 P Se), H2 O' _chemical_formula_sum 'C70 H70 Ir2 O5 P2 Se2' _chemical_formula_weight 1595.631 _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 _audit_creation_date 2022-09-13 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2022-10-05 deposited with the CCDC. 2024-04-03 downloaded from the CCDC. ; _cell_angle_alpha 86.012(3) _cell_angle_beta 86.316(2) _cell_angle_gamma 82.180(3) _cell_formula_units_Z 2 _cell_length_a 8.6583(3) _cell_length_b 18.2265(6) _cell_length_c 19.3876(6) _cell_measurement_reflns_used 17391 _cell_measurement_temperature 99.9(5) _cell_measurement_theta_max 73.9770 _cell_measurement_theta_min 4.5630 _cell_volume 3019.12(17) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _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 99.9(5) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.7110 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.9927 _diffrn_measured_fraction_theta_max 0.9702 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -20.00 81.00 1.00 1.00 -- 40.55 -99.00-180.00 101 2 \w 23.00 117.00 1.00 1.00 -- 40.55 77.00 30.00 94 3 \w -29.00 64.00 1.00 1.00 -- 40.55 -57.00 -90.00 93 4 \w 36.00 132.00 1.00 1.00 -- 106.89 -77.00 60.00 96 5 \w 41.00 115.00 1.00 1.00 -- 106.89 -61.00 -60.00 74 6 \w 39.00 128.00 1.00 1.00 -- 106.89 -61.00-180.00 89 7 \w 84.00 136.00 1.00 1.00 -- 106.89 61.00 60.00 52 8 \w 84.00 156.00 1.00 1.00 -- 106.89 45.00 -30.00 72 9 \w 82.00 158.00 1.00 1.00 -- 106.89 77.00 0.00 76 10 \w 31.00 129.00 1.00 1.00 -- 106.89 -30.00 60.00 98 11 \w 83.00 157.00 1.00 1.00 -- 106.89 45.00 -90.00 74 12 \w 67.00 121.00 1.00 1.00 -- 106.89-125.00 -30.00 54 13 \w 12.00 114.00 1.00 1.00 -- 40.55 57.00 -30.00 102 14 \w 12.00 114.00 1.00 1.00 -- 40.55 57.00 150.00 102 15 \w 12.00 114.00 1.00 1.00 -- 40.55 57.00-120.00 102 16 \w 74.00 158.00 1.00 1.00 -- 106.89 77.00 30.00 84 17 \w 78.00 158.00 1.00 1.00 -- 106.89 61.00-150.00 80 18 \w 34.00 121.00 1.00 1.00 -- 106.89-125.00 0.00 87 19 \w 74.00 158.00 1.00 1.00 -- 106.89 77.00 -30.00 84 20 \w 74.00 158.00 1.00 1.00 -- 106.89 77.00 -90.00 84 21 \w 54.00 158.00 1.00 1.00 -- 106.89 15.00-180.00 104 22 \w -114.00 -55.00 1.00 1.00 -- -40.55-153.00 -38.00 59 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0464059000 _diffrn_orient_matrix_UB_12 -0.0160935000 _diffrn_orient_matrix_UB_13 0.0754903000 _diffrn_orient_matrix_UB_21 0.1735195000 _diffrn_orient_matrix_UB_22 -0.0027481000 _diffrn_orient_matrix_UB_23 -0.0242923000 _diffrn_orient_matrix_UB_31 -0.0096369000 _diffrn_orient_matrix_UB_32 0.0839047000 _diffrn_orient_matrix_UB_33 0.0086860000 _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 0.0349 _diffrn_reflns_av_unetI/netI 0.0338 _diffrn_reflns_Laue_measured_fraction_full 0.9927 _diffrn_reflns_Laue_measured_fraction_max 0.9702 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 33217 _diffrn_reflns_point_group_measured_fraction_full 0.9927 _diffrn_reflns_point_group_measured_fraction_max 0.9702 _diffrn_reflns_theta_full 67.6840 _diffrn_reflns_theta_max 73.98 _diffrn_reflns_theta_min 3.46 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 10.693 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.502 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.755 _exptl_crystal_description irregular _exptl_crystal_F_000 1548.695 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.113 _exptl_crystal_size_min 0.027 _refine_diff_density_max 1.2972 _refine_diff_density_min -1.2753 _refine_diff_density_rms 0.1852 _refine_ls_d_res_high 0.8021 _refine_ls_d_res_low 12.7894 _refine_ls_goodness_of_fit_ref 1.0508 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 119 _refine_ls_number_parameters 774 _refine_ls_number_reflns 11878 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0508 _refine_ls_R_factor_all 0.0369 _refine_ls_R_factor_gt 0.0323 _refine_ls_shift/su_max 0.0005 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+22.7998P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0685 _refine_ls_wR_factor_ref 0.0710 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 10 _reflns_limit_h_min -10 _reflns_limit_k_max 22 _reflns_limit_k_min -21 _reflns_limit_l_max 24 _reflns_limit_l_min 0 _reflns_number_gt 10977 _reflns_number_total 11878 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL CELL 1.54184 8.658281 18.226474 19.387591 86.0124 86.3155 82.1805 ZERR 2 0.00025 0.000585 0.000567 0.0026 0.0024 0.0025 LATT 1 SFAC C H Ir O P Se UNIT 140 140 4 10 4 4 L.S. 4 PLAN 20 SIZE 0.027 0.113 0.26 CONF FMAP 2 MORE -1 LIST 4 ACTA BOND $H OMIT 4 21 2 OMIT 4 20 4 WGHT 0 22.799827 FVAR 2.297069 REM REM REM Ir1B 3 0.25619 0.30921 0.67072 11.00000 0.01422 0.01284 0.01483 = -0.00177 -0.00143 -0.00233 Ir1A 3 1.38178 0.24299 0.20986 11.00000 0.01432 0.01417 0.01408 = -0.00085 -0.00347 -0.00090 Se1A 6 1.14109 0.32899 0.23461 11.00000 0.01646 0.01465 0.02062 = -0.00084 -0.00164 0.00001 PART 2 Se1B 6 0.48485 0.32139 0.73653 10.65000 0.01685 0.01919 0.01544 = 0.00042 -0.00297 -0.00650 PART 0 P1B 5 0.31837 0.18211 0.68248 11.00000 0.01249 0.01431 0.01668 = -0.00121 -0.00352 -0.00070 P1A 5 1.37409 0.29059 0.09660 11.00000 0.01331 0.01620 0.01409 = -0.00054 -0.00371 -0.00147 PART 1 Se1C 6 0.45422 0.32340 0.57263 10.35000 0.02815 0.02049 0.02093 = -0.00368 0.00840 -0.00852 PART 0 O1A 4 1.05015 0.09352 0.20512 11.00000 0.02582 0.02054 0.04252 = -0.00546 -0.00938 -0.00368 O2A 4 1.23179 0.16596 0.18947 11.00000 0.01700 0.02181 0.02202 = -0.00283 -0.00508 -0.00442 C45A 1 1.61366 0.21501 -0.08116 11.00000 0.01872 0.03285 0.01871 = -0.00556 -0.00293 -0.00789 AFIX 43 H45A 2 1.63983 0.23389 -0.12554 11.00000 -1.20000 AFIX 0 C10A 1 1.63921 0.23182 0.21694 11.00000 0.00998 0.02251 0.01757 = 0.00037 -0.00905 -0.00409 C45B 1 0.24244 0.14491 0.89023 11.00000 0.03518 0.02875 0.02429 = -0.00607 -0.00806 -0.00691 AFIX 43 H45B 2 0.27969 0.16165 0.92942 11.00000 -1.20000 AFIX 0 C1B 1 0.57898 0.39460 0.67543 11.00000 0.02105 0.02097 0.02176 = 0.00080 0.00350 0.00557 C11B 1 -0.00190 0.31489 0.66574 11.00000 0.00912 0.02071 0.02837 = -0.00397 -0.00320 -0.00025 C26A 1 1.59156 0.39204 0.06419 11.00000 0.02285 0.01776 0.02441 = 0.00057 -0.00809 -0.00389 AFIX 43 H26A 2 1.65629 0.35303 0.04465 11.00000 -1.20000 AFIX 0 C46B 1 0.29278 0.16996 0.82528 11.00000 0.02111 0.02457 0.02503 = -0.00304 -0.00811 -0.00619 AFIX 43 H46B 2 0.36275 0.20468 0.82111 11.00000 -1.20000 AFIX 0 C8A 1 1.47014 0.25198 0.31487 11.00000 0.01395 0.02249 0.01637 = -0.00439 -0.00673 -0.00283 C2B 1 0.57270 0.39228 0.60438 11.00000 0.02307 0.02174 0.02769 = 0.00333 -0.00455 -0.00279 C31A 1 1.19085 0.30623 0.05193 11.00000 0.01676 0.02286 0.01600 = -0.00348 -0.00112 -0.00238 C24B 1 0.16747 0.06115 0.50203 11.00000 0.03217 0.03178 0.02327 = -0.01090 -0.00134 -0.01120 AFIX 43 H24B 2 0.13822 0.03722 0.46505 11.00000 -1.20000 AFIX 0 C21B 1 0.24932 0.13307 0.61399 11.00000 0.01072 0.01851 0.01744 = -0.00559 -0.00079 -0.00308 C8B 1 0.12541 0.42055 0.64903 11.00000 0.01930 0.01263 0.02562 = -0.00050 -0.00172 0.00211 C1A 1 1.03279 0.26295 0.29439 11.00000 0.01330 0.02324 0.02009 = -0.00051 -0.00548 -0.00078 C12A 1 1.48194 0.17573 0.30085 11.00000 0.01727 0.02162 0.01232 = 0.00759 -0.00586 0.00203 C10B 1 0.03639 0.33586 0.73276 11.00000 0.01221 0.02202 0.02389 = -0.00310 0.00544 0.00441 C33A 1 1.01233 0.37747 -0.02599 11.00000 0.02223 0.04673 0.02674 = 0.00641 -0.00577 0.00437 AFIX 43 H33A 2 0.98056 0.42162 -0.05123 11.00000 -1.20000 AFIX 0 C25B 1 0.14522 0.13790 0.50100 11.00000 0.01690 0.02695 0.01675 = -0.00332 -0.00179 -0.00067 AFIX 43 H25B 2 0.10262 0.16550 0.46300 11.00000 -1.20000 AFIX 0 C23A 1 1.39633 0.50997 0.11749 11.00000 0.04347 0.01715 0.02122 = -0.00167 -0.00734 0.00303 AFIX 43 H23A 2 1.32951 0.55034 0.13347 11.00000 -1.20000 AFIX 0 C11A 1 1.58595 0.16275 0.24062 11.00000 0.01354 0.01947 0.01744 = 0.00152 -0.00435 0.00387 C44A 1 1.65843 0.14061 -0.06240 11.00000 0.01834 0.03319 0.02633 = -0.01475 -0.00686 -0.00109 AFIX 43 H44A 2 1.71439 0.10972 -0.09409 11.00000 -1.20000 AFIX 0 C25A 1 1.64716 0.46010 0.06780 11.00000 0.02709 0.02841 0.02604 = 0.00406 -0.01323 -0.01131 AFIX 43 H25A 2 1.74897 0.46590 0.05236 11.00000 -1.20000 AFIX 0 C41A 1 1.49258 0.23399 0.03328 11.00000 0.01316 0.01924 0.01706 = -0.00276 -0.00170 -0.00208 C15A 1 1.76220 0.24205 0.16129 11.00000 0.01934 0.02536 0.02245 = 0.00462 -0.00278 -0.00187 AFIX 137 H15d 2 1.72446 0.23366 0.11740 11.00000 -1.50000 H15e 2 1.78790 0.29172 0.16043 11.00000 -1.50000 H15f 2 1.85364 0.20738 0.17011 11.00000 -1.50000 AFIX 0 C35B 1 0.75355 0.10681 0.60229 11.00000 0.01933 0.03096 0.04573 = -0.02068 -0.00203 -0.00431 AFIX 43 H35B 2 0.80789 0.11135 0.55957 11.00000 -1.20000 AFIX 0 C4A 1 0.84294 0.18133 0.38246 11.00000 0.02142 0.04332 0.02467 = 0.01368 -0.00601 -0.01330 AFIX 43 H4A 2 0.77903 0.15391 0.41128 11.00000 -1.20000 AFIX 0 C35A 1 0.97662 0.25244 0.01072 11.00000 0.01733 0.04974 0.02295 = -0.01061 0.00232 -0.01037 AFIX 43 H35A 2 0.92131 0.21227 0.00960 11.00000 -1.20000 AFIX 0 C21A 1 1.44183 0.38144 0.08913 11.00000 0.02132 0.01675 0.01503 = 0.00029 -0.00705 0.00040 C26B 1 0.18633 0.17359 0.55651 11.00000 0.01113 0.01873 0.02252 = -0.00378 0.00080 -0.00067 AFIX 43 H26B 2 0.17172 0.22515 0.55538 11.00000 -1.20000 AFIX 0 C32A 1 1.14372 0.37144 0.01293 11.00000 0.01937 0.03432 0.01896 = 0.00291 -0.00534 -0.00249 AFIX 43 H32A 2 1.20032 0.41131 0.01284 11.00000 -1.20000 AFIX 0 C43B 1 0.07989 0.06945 0.83790 11.00000 0.02532 0.02945 0.02492 = -0.00155 0.00261 -0.00943 AFIX 43 H43B 2 0.00697 0.03613 0.84227 11.00000 -1.20000 AFIX 0 C3B 1 0.63734 0.44631 0.56125 11.00000 0.04301 0.02972 0.02225 = 0.00039 0.00630 -0.00944 AFIX 43 H3B 2 0.63269 0.44551 0.51353 11.00000 -1.20000 AFIX 0 C6A 1 0.94415 0.29492 0.35029 11.00000 0.02088 0.02602 0.02528 = 0.00025 -0.00461 -0.00038 AFIX 43 H6A 2 0.94995 0.34409 0.35861 11.00000 -1.20000 AFIX 0 C22A 1 1.34297 0.44197 0.11672 11.00000 0.03593 0.01780 0.01622 = 0.00037 -0.00006 0.00376 AFIX 43 H22A 2 1.24261 0.43601 0.13424 11.00000 -1.20000 AFIX 0 C13A 1 1.38471 0.28824 0.37594 11.00000 0.02581 0.02859 0.01980 = -0.00764 -0.00407 -0.00011 AFIX 137 H13d 2 1.34936 0.33930 0.36314 11.00000 -1.50000 H13e 2 1.29654 0.26315 0.39059 11.00000 -1.50000 H13f 2 1.45355 0.28548 0.41320 11.00000 -1.50000 AFIX 0 C42A 1 1.53531 0.15877 0.05134 11.00000 0.03129 0.01958 0.01977 = -0.00466 -0.00465 0.00004 AFIX 43 H42A 2 1.50754 0.13940 0.09534 11.00000 -1.20000 AFIX 0 C17B 1 0.03817 0.36854 0.53756 11.00000 0.02781 0.02502 0.02175 = -0.00026 -0.00606 0.00106 AFIX 137 H17a 2 0.13948 0.35829 0.51445 11.00000 -1.50000 H17b 2 -0.02548 0.33192 0.52728 11.00000 -1.50000 H17c 2 -0.01005 0.41686 0.52185 11.00000 -1.50000 AFIX 0 C46A 1 1.52976 0.26157 -0.03390 11.00000 0.01742 0.02084 0.01825 = 0.00045 -0.00381 -0.00338 AFIX 43 H46A 2 1.49845 0.31112 -0.04711 11.00000 -1.20000 AFIX 0 C6B 1 0.65327 0.44863 0.70139 11.00000 0.05238 0.02761 0.02840 = -0.01086 -0.01409 0.01032 AFIX 43 H6B 2 0.65874 0.44972 0.74905 11.00000 -1.20000 AFIX 0 C44B 1 0.13462 0.09400 0.89674 11.00000 0.02744 0.03064 0.01975 = 0.00226 0.00451 -0.00296 AFIX 43 H44B 2 0.09964 0.07661 0.94042 11.00000 -1.20000 AFIX 0 C9A 1 1.55981 0.28915 0.26038 11.00000 0.02150 0.02022 0.01751 = 0.00081 -0.00861 -0.00242 C14A 1 1.59329 0.36702 0.25829 11.00000 0.02513 0.01560 0.03005 = -0.00074 -0.00756 -0.00467 AFIX 137 H14d 2 1.62584 0.38241 0.21188 11.00000 -1.50000 H14e 2 1.50076 0.39859 0.27293 11.00000 -1.50000 H14f 2 1.67491 0.37041 0.28870 11.00000 -1.50000 AFIX 0 C34A 1 0.92937 0.31838 -0.02723 11.00000 0.01411 0.06726 0.01493 = -0.00076 -0.00088 -0.00315 AFIX 43 H34A 2 0.84189 0.32251 -0.05338 11.00000 -1.20000 AFIX 0 C9B 1 0.11016 0.40210 0.72145 11.00000 0.01931 0.01591 0.02653 = -0.00832 0.00108 0.00435 C7A 1 1.10927 0.14719 0.22278 11.00000 0.02384 0.00865 0.02751 = -0.00052 -0.01464 -0.00254 C2A 1 1.02876 0.18781 0.28339 11.00000 0.01938 0.02338 0.02115 = 0.00270 -0.00646 -0.00094 C5A 1 0.84778 0.25468 0.39353 11.00000 0.01497 0.04529 0.02357 = 0.00113 -0.00410 0.00229 AFIX 43 H5A 2 0.78718 0.27708 0.42958 11.00000 -1.20000 AFIX 0 C36A 1 1.10618 0.24662 0.05020 11.00000 0.02324 0.03576 0.01611 = -0.00469 -0.00311 -0.00170 AFIX 43 H36A 2 1.13689 0.20255 0.07576 11.00000 -1.20000 AFIX 0 C12B 1 0.05464 0.36627 0.61424 11.00000 0.01661 0.01671 0.02054 = -0.00234 -0.00571 0.00824 C22B 1 0.27339 0.05566 0.61402 11.00000 0.03237 0.01901 0.02221 = -0.00031 -0.00422 -0.00051 AFIX 43 H22B 2 0.31661 0.02777 0.65174 11.00000 -1.20000 AFIX 0 C36B 1 0.60401 0.14401 0.61187 11.00000 0.01939 0.02516 0.03222 = -0.00455 -0.00011 -0.00299 AFIX 43 H36B 2 0.55715 0.17216 0.57513 11.00000 -1.20000 AFIX 0 C16A 1 1.64410 0.08783 0.21499 11.00000 0.02675 0.01775 0.02291 = 0.00044 -0.00203 0.00028 AFIX 137 H16d 2 1.55687 0.06289 0.20675 11.00000 -1.50000 H16e 2 1.70644 0.09337 0.17265 11.00000 -1.50000 H16f 2 1.70627 0.05918 0.24912 11.00000 -1.50000 AFIX 0 C24A 1 1.54833 0.51881 0.09474 11.00000 0.04808 0.02136 0.02510 = 0.00303 -0.01620 -0.01188 AFIX 43 H24A 2 1.58403 0.56432 0.09758 11.00000 -1.20000 AFIX 0 C13B 1 0.18687 0.48673 0.61426 11.00000 0.02735 0.01334 0.03757 = 0.00433 -0.00477 -0.00471 AFIX 137 H13a 2 0.25783 0.50409 0.64350 11.00000 -1.50000 H13b 2 0.24070 0.47364 0.57110 11.00000 -1.50000 H13c 2 0.10177 0.52523 0.60570 11.00000 -1.50000 AFIX 0 C41B 1 0.24196 0.14482 0.76544 11.00000 0.01520 0.01723 0.01928 = 0.00076 -0.00130 -0.00117 C16B 1 -0.09734 0.25487 0.65589 11.00000 0.01573 0.02406 0.03484 = -0.00561 0.00205 -0.00096 AFIX 137 H16a 2 -0.09308 0.24528 0.60769 11.00000 -1.50000 H16b 2 -0.05691 0.21059 0.68212 11.00000 -1.50000 H16c 2 -0.20366 0.27000 0.67149 11.00000 -1.50000 AFIX 0 C32B 1 0.59514 0.09649 0.73078 11.00000 0.02305 0.02492 0.03161 = 0.00034 -0.01034 -0.00041 AFIX 43 H32B 2 0.54348 0.09339 0.77423 11.00000 -1.20000 AFIX 0 C3A 1 0.93271 0.14816 0.32863 11.00000 0.02296 0.02653 0.03011 = 0.00699 -0.01191 -0.01050 AFIX 43 H3A 2 0.92924 0.09831 0.32231 11.00000 -1.20000 AFIX 0 C33B 1 0.74491 0.05805 0.71999 11.00000 0.03153 0.02267 0.05446 = -0.00360 -0.02389 0.00138 AFIX 43 H33B 2 0.79239 0.02908 0.75612 11.00000 -1.20000 AFIX 0 C42B 1 0.13343 0.09437 0.77241 11.00000 0.01842 0.01687 0.02373 = -0.00466 -0.00228 -0.00199 AFIX 43 H42B 2 0.09683 0.07738 0.73318 11.00000 -1.20000 AFIX 0 C31B 1 0.52298 0.13946 0.67659 11.00000 0.01686 0.01343 0.02902 = -0.00521 -0.00343 -0.00352 C23B 1 0.23299 0.02016 0.55787 11.00000 0.05060 0.01992 0.03466 = -0.00857 -0.00328 -0.00389 AFIX 43 H23B 2 0.25019 -0.03133 0.55798 11.00000 -1.20000 AFIX 0 C14B 1 0.15845 0.44626 0.77700 11.00000 0.04658 0.02593 0.02863 = -0.01231 -0.00642 -0.00228 AFIX 137 H14a 2 0.18131 0.41417 0.81747 11.00000 -1.50000 H14b 2 0.24976 0.46822 0.76070 11.00000 -1.50000 H14c 2 0.07516 0.48464 0.78836 11.00000 -1.50000 AFIX 0 C4B 1 0.70754 0.50053 0.58791 11.00000 0.03223 0.02149 0.05172 = -0.00362 0.01426 -0.01320 AFIX 43 H4B 2 0.74685 0.53684 0.55839 11.00000 -1.20000 AFIX 0 C5B 1 0.71967 0.50111 0.65826 11.00000 0.02447 0.03121 0.05922 = -0.01826 -0.00944 -0.00495 AFIX 43 H5B 2 0.77154 0.53612 0.67657 11.00000 -1.20000 AFIX 0 C34B 1 0.82211 0.06312 0.65579 11.00000 0.01401 0.03216 0.06569 = -0.02558 -0.00721 0.00061 AFIX 43 H34B 2 0.92107 0.03690 0.64852 11.00000 -1.20000 AFIX 0 C43A 1 1.61936 0.11256 0.00379 11.00000 0.03703 0.02352 0.02917 = -0.00657 -0.00843 0.00306 AFIX 43 H43A 2 1.64932 0.06277 0.01651 11.00000 -1.20000 AFIX 0 C17A 1 1.40633 0.11690 0.34374 11.00000 0.02536 0.02208 0.02267 = 0.00571 0.00080 -0.00315 AFIX 137 H17d 2 1.31077 0.13905 0.36603 11.00000 -1.50000 H17e 2 1.38431 0.07978 0.31435 11.00000 -1.50000 H17f 2 1.47569 0.09438 0.37819 11.00000 -1.50000 AFIX 0 AFIX 6 O3 4 1.20808 0.04126 0.08171 11.00000 0.06816 0.04573 0.06027 = -0.02144 0.01715 -0.02113 H3c 2 1.17397 0.05538 0.12139 11.00000 -1.50000 H3d 2 1.28954 0.06220 0.07258 11.00000 -1.50000 AFIX 0 C15B 1 -0.01951 0.30248 0.80064 11.00000 0.02936 0.03328 0.02584 = -0.00026 0.01330 0.00544 AFIX 137 H15a 2 -0.03174 0.25155 0.79587 11.00000 -1.50000 H15b 2 0.05529 0.30510 0.83456 11.00000 -1.50000 H15c 2 -0.11806 0.32932 0.81519 11.00000 -1.50000 AFIX 0 PART 2 O2BA 4 0.40205 0.29977 0.58198 10.65000 0.01465 0.02072 0.02312 = -0.00343 0.00571 -0.01349 O1B 4 0.60369 0.31167 0.51034 10.65000 0.03068 0.04255 0.02199 = -0.01252 0.00592 -0.01218 PART 1 O1C 4 0.62179 0.34590 0.79285 10.35000 0.04191 0.04071 0.02701 = 0.00723 -0.01435 -0.01435 C7B 1 0.54863 0.34510 0.73834 10.35000 0.02799 0.02225 0.02392 = 0.00425 0.00351 0.01518 O2C 4 0.44731 0.30769 0.73625 10.35000 0.02375 PART 2 C75B 1 0.52504 0.33044 0.56253 10.65000 0.01727 0.02202 0.00645 = 0.00445 0.00381 -0.00292 HKLF 4 END Q1 1 0.37037 0.333333 0.546875 11 0.05 1.3 Q2 1 1.407407 0.2 0.21875 11 0.05 0.9 Q3 1 0.259259 0.3 0.71875 11 0.05 0.85 Q4 1 0.259259 0.216667 0.75 11 0.05 0.83 Q5 1 1.518519 0.266667 0.171875 11 0.05 0.82 Q6 1 0.962963 0.366667 0.375 11 0.05 0.82 Q7 1 0.296296 0.35 0.703125 11 0.05 0.75 Q8 1 0.518519 0.283333 0.6875 11 0.05 0.73 Q9 1 0.222222 0.266667 0.625 11 0.05 0.71 Q10 1 1.259259 0.216667 0.234375 11 0.05 0.69 REM The information below was added by Olex2. REM REM R1 = 0.0323 for 10977 Fo > 4sig(Fo) and 0.0369 for all 11878 data REM 774 parameters refined using 0 restraints REM Highest difference peak 1.2972, deepest hole -1.2753 REM Mean Shift 0.0000, Max Shift 0.0005. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0369 REM R1_gt = 0.0323 REM wR_ref = 0.0710 REM GOOF = 1.0508 REM Shift_max = 0.0005 REM Shift_mean = 0.0000 REM Reflections_all = 11878 REM Reflections_gt = 10977 REM Parameters = 774 REM Hole = -1.2753 REM Peak = 1.2972 REM Flack = n/a ; _cod_data_source_file d4ra00926f2.cif _cod_data_source_block Crystal321 _cod_original_cell_volume 3019.12(16) _cod_database_code 7248435 _chemical_oxdiff_formula C35H34O2IrSeP _reflns_odcompleteness_completeness 99.32 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Others Fixed Sof: Se1B(0.65) Se1C(0.35) O2BA(0.65) O1B(0.65) O1C(0.35) C7B(0.35) O2C(0.35) C75B(0.65) 2.a Free rotating group: O3(H3c,H3d) 2.b Aromatic/amide H refined with riding coordinates: C45A(H45A), C45B(H45B), C26A(H26A), C46B(H46B), C24B(H24B), C33A(H33A), C25B(H25B), C23A(H23A), C44A(H44A), C25A(H25A), C35B(H35B), C4A(H4A), C35A(H35A), C26B(H26B), C32A(H32A), C43B(H43B), C3B(H3B), C6A(H6A), C22A(H22A), C42A(H42A), C46A(H46A), C6B(H6B), C44B(H44B), C34A(H34A), C5A(H5A), C36A(H36A), C22B(H22B), C36B(H36B), C24A(H24A), C32B(H32B), C3A(H3A), C33B(H33B), C42B(H42B), C23B(H23B), C4B(H4B), C5B(H5B), C34B(H34B), C43A(H43A) 2.c Idealised Me refined as rotating group: C15A(H15d,H15e,H15f), C13A(H13d,H13e,H13f), C17B(H17a,H17b,H17c), C14A(H14d, H14e,H14f), C16A(H16d,H16e,H16f), C13B(H13a,H13b,H13c), C16B(H16a,H16b,H16c), C14B(H14a,H14b,H14c), C17A(H17d,H17e,H17f), C15B(H15a,H15b,H15c) ; _iucr_refine_fcf_details ; data_Crystal321_CCDC1 _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 8.6583(3) _cell_length_b 18.2265(6) _cell_length_c 19.3876(6) _cell_angle_alpha 86.012(3) _cell_angle_beta 86.316(2) _cell_angle_gamma 82.180(3) _cell_volume 3019.12(16) 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 -10 -9 2 282.732 279.557 92.431 138.421 o -10 -9 3 4524.120 3866.430 463.231 6.624 o -10 -9 4 23.537 -123.354 51.705 683.434 o -10 -8 1 4429.720 4834.450 279.896 11.356 o -10 -8 2 1208.780 1311.810 147.474 41.355 o -10 -8 3 4347.320 4686.020 266.071 12.010 o -10 -8 4 881.321 933.984 257.053 23.929 o -10 -8 5 390.644 372.998 173.516 53.281 o -10 -7 1 23.375 107.459 119.057 134.985 o -10 -7 2 48.099 183.937 109.469 146.789 o -10 -7 3 412.448 607.907 88.780 110.359 o -10 -7 4 1059.270 1245.250 164.372 39.396 o -10 -7 5 6982.590 6408.660 858.339 2.323 o -10 -7 6 1704.740 1469.830 91.463 45.581 o -10 -6 1 2324.200 2443.880 256.676 17.294 o -10 -6 2 6633.240 7065.770 383.413 6.870 o -10 -6 3 8229.490 8545.430 393.244 6.010 o -10 -6 4 3790.460 4679.060 302.750 11.208 o -10 -6 5 5979.730 6604.400 327.121 8.350 o -10 -6 6 1311.080 1506.320 178.086 32.835 o -10 -5 1 518.009 382.655 170.532 51.967 o -10 -5 2 803.774 819.217 189.438 38.129 o -10 -5 3 50.378 55.167 123.154 126.687 o -10 -5 4 155.482 57.835 327.439 18.829 o -10 -5 5 3529.040 4155.200 285.906 12.407 o -10 -5 6 3187.560 3099.380 436.992 7.878 o -10 -5 7 8885.780 8775.510 331.781 6.643 o -10 -4 1 1197.090 1386.100 207.096 28.925 o -10 -4 2 7949.340 2283.640 4046.630 0.125 o -10 -4 3 4306.250 3551.650 246.933 13.502 o -10 -4 4 5321.870 5192.630 558.189 4.796 o -10 -4 5 5622.250 5495.430 901.142 2.205 o -10 -4 6 3220.130 2945.160 122.788 23.975 o -10 -4 7 663.485 546.373 112.961 76.732 o -10 -3 1 826.694 806.090 87.122 78.820 o -10 -3 2 2538.740 2519.210 133.576 27.410 o -10 -3 3 1220.660 1083.010 96.821 57.290 o -10 -3 4 0.771 350.050 81.471 222.520 o -10 -3 5 573.880 513.375 69.827 118.373 o -10 -3 6 2542.140 2595.970 127.933 27.718 o -10 -3 7 998.124 941.375 103.105 62.858 o -10 -2 1 1.081 31.469 54.110 650.719 o -10 -2 2 6576.870 6138.320 203.334 11.021 o -10 -2 3 162.623 161.042 71.077 236.814 o -10 -2 4 4201.570 4458.410 175.703 16.106 o -10 -2 5 2434.470 2294.680 127.460 29.305 o -10 -2 6 4180.370 4042.960 154.146 17.551 o -10 -2 7 1063.310 895.252 100.444 62.670 o -10 -1 1 214.878 144.113 52.493 291.075 o -10 -1 2 4769.830 4691.680 193.375 14.232 o -10 -1 3 255.900 277.525 83.807 159.077 o -10 -1 4 359.372 378.930 68.837 158.366 o -10 -1 5 56.136 176.324 55.029 396.737 o -10 -1 6 758.375 956.042 112.063 66.076 o -10 -1 7 73.689 2.667 63.549 400.011 o -10 0 1 29.025 47.317 58.665 488.305 o -10 0 2 532.594 404.524 77.468 120.643 o -10 0 3 1150.050 1159.340 128.483 48.402 o -10 0 4 2381.850 2307.140 123.228 30.056 o -10 0 5 136.977 175.622 78.434 216.495 o -10 0 6 3284.740 3281.930 190.011 18.667 o -10 0 7 0.716 152.806 64.264 390.705 o -10 1 1 3540.950 3626.190 327.014 11.000 o -10 1 2 3656.370 3668.470 250.591 14.164 o -10 1 3 2175.220 2102.420 156.429 28.180 o -10 1 4 1663.620 1439.630 142.997 36.551 o -10 1 5 19.439 192.833 80.304 252.333 o -10 1 6 3.806 -120.831 70.204 415.435 o -10 2 1 39.173 -26.726 100.009 195.482 o -10 2 2 222.849 207.302 67.089 218.895 o -10 2 3 5190.480 5175.360 259.449 11.165 o -10 2 4 2546.840 2215.590 180.535 23.502 o -10 2 5 5195.260 5292.760 253.102 11.304 o -10 2 6 4317.910 3903.530 213.237 14.716 o -10 3 1 10604.300 10673.600 700.328 2.827 o -10 3 2 614.097 653.000 153.972 54.509 o -10 3 3 10955.800 10708.300 368.599 5.398 o -10 3 4 1868.640 2060.580 172.362 28.081 o -10 3 5 644.605 708.176 110.307 75.749 o -10 4 1 2610.500 2528.480 334.083 12.149 o -10 4 2 269.151 596.118 115.025 94.799 o -10 4 3 2804.030 3067.720 195.695 19.875 o -10 4 4 431.908 391.121 89.098 118.539 o -10 5 1 6025.520 6102.310 250.098 10.331 o -10 5 2 11.292 -2.361 68.012 431.823 o -9 -13 1 6157.960 6036.300 194.975 11.671 o -9 -12 1 180.157 269.621 60.645 244.715 o -9 -12 2 1236.720 837.199 96.723 60.018 o -9 -12 3 1902.300 1793.400 132.000 34.544 o -9 -12 4 8367.170 6271.570 221.159 9.258 o -9 -12 5 986.955 960.086 89.933 68.175 o -9 -11 1 7690.410 8003.580 269.113 8.282 o -9 -11 2 11212.300 10395.700 386.916 5.190 o -9 -11 3 2379.060 2254.890 189.074 23.264 o -9 -11 4 5878.760 5009.590 314.961 9.141 o -9 -11 5 112.126 357.427 81.825 186.359 o -9 -11 6 325.902 339.363 52.703 200.919 o -9 -11 7 159.395 228.550 56.215 283.006 o -9 -10 1 1810.000 2061.310 126.595 34.990 o -9 -10 3 581.584 881.362 143.300 57.427 o -9 -10 4 1700.860 1473.970 179.125 29.962 o -9 -10 5 2925.270 2955.880 191.471 19.998 o -9 -10 6 2737.690 2384.090 181.824 22.325 o -9 -10 7 3406.440 2763.670 213.910 17.476 o -9 -10 8 2556.830 2190.300 147.445 26.816 o -9 -9 1 9750.860 10379.300 462.907 4.693 o -9 -9 2 446.101 472.830 143.324 67.007 o -9 -9 3 11099.900 12412.900 456.454 4.394 o -9 -9 4 4837.370 5109.400 329.393 9.380 o -9 -9 5 3193.410 3161.420 252.090 15.219 o -9 -9 6 527.116 526.629 81.062 111.462 o -9 -9 7 425.918 472.876 102.250 100.940 o -9 -9 8 335.989 289.132 55.439 199.613 o -9 -9 9 1733.570 1425.450 126.948 38.867 o -9 -8 1 2997.420 2996.420 288.400 13.673 o -9 -8 2 272.562 517.956 157.734 62.852 o -9 -8 3 11.999 194.535 120.751 127.546 o -9 -8 4 839.753 923.420 181.553 39.276 o -9 -8 5 3897.670 4101.320 311.125 11.065 o -9 -8 6 427.730 226.078 316.523 19.109 o -9 -8 7 8404.570 7516.450 723.497 2.925 o -9 -8 8 153.539 147.588 78.932 213.880 o -9 -8 9 2667.050 2399.980 251.775 16.956 o -9 -8 10 36.792 133.810 38.807 672.116 o -9 -7 1 4450.480 4059.150 356.409 9.186 o -9 -7 2 3753.320 3338.900 322.070 11.128 o -9 -7 3 9418.600 10339.500 507.466 4.322 o -9 -7 4 670.075 649.606 89.024 89.883 o -9 -7 5 6902.930 6528.450 412.658 6.377 o -9 -7 6 97.069 288.139 69.104 245.429 o -9 -7 7 479.003 601.968 163.359 53.748 o -9 -7 8 1245.540 1075.060 88.704 59.237 o -9 -7 9 3087.280 2424.480 144.821 23.997 o -9 -7 10 1607.190 1564.220 97.894 45.132 o -9 -6 1 2573.310 2521.260 300.165 13.962 o -9 -6 2 1246.130 1168.270 115.760 50.256 o -9 -6 3 86.938 205.154 71.376 259.751 o -9 -6 4 312.433 778.261 101.536 98.771 o -9 -6 5 722.494 668.421 99.133 80.017 o -9 -6 6 237.432 332.284 79.980 165.314 o -9 -6 7 11701.100 11346.300 993.921 1.655 o -9 -6 8 1260.670 1169.820 88.469 57.737 o -9 -6 9 8203.630 7487.930 208.064 9.211 o -9 -6 10 25.030 30.869 37.268 1033.740 o -9 -6 11 1601.980 1378.840 139.590 38.140 o -9 -5 1 401.805 318.869 71.897 151.209 o -9 -5 2 8187.180 7686.050 260.094 8.270 o -9 -5 3 7084.090 6799.220 342.735 7.483 o -9 -5 4 11383.700 11171.400 313.301 5.818 o -9 -5 5 7482.000 7875.390 462.312 5.349 o -9 -5 6 3166.510 3108.560 206.198 18.128 o -9 -5 7 3950.320 4082.240 436.604 7.354 o -9 -5 8 2457.160 2444.280 196.859 21.880 o -9 -5 9 224.459 156.152 43.432 319.449 o -9 -5 10 95.889 217.425 36.579 465.733 o -9 -5 11 7310.230 6997.340 318.429 7.797 o -9 -4 1 3729.350 3654.770 164.468 18.577 o -9 -4 2 5444.070 5667.040 203.095 12.400 o -9 -4 3 3466.190 3476.330 186.686 18.178 o -9 -4 4 12.720 443.130 91.915 172.495 o -9 -4 5 25.733 51.128 62.151 446.220 o -9 -4 6 18.941 624.076 97.562 142.383 o -9 -4 7 6654.640 6672.110 563.761 4.411 o -9 -4 8 776.563 820.169 76.255 86.852 o -9 -4 9 11573.900 10839.000 235.765 6.600 o -9 -4 10 22.256 89.318 33.319 973.831 o -9 -4 11 6778.990 6338.090 283.946 8.936 o -9 -3 1 10.992 14.289 61.330 513.139 o -9 -3 2 4731.500 4589.670 196.597 14.242 o -9 -3 3 1423.560 1436.470 175.158 32.760 o -9 -3 4 12187.800 12280.700 340.149 5.254 o -9 -3 5 5973.260 6261.350 442.659 6.196 o -9 -3 6 7363.290 6802.410 369.448 6.903 o -9 -3 7 8296.400 7795.390 230.498 8.687 o -9 -3 8 4400.960 4452.050 155.150 16.599 o -9 -3 9 326.932 291.044 48.440 217.425 o -9 -3 10 96.277 242.215 59.581 302.237 o -9 -3 11 5296.860 4880.930 139.389 15.117 o -9 -2 1 547.404 480.833 76.940 115.765 o -9 -2 2 16742.700 17087.400 334.279 4.176 o -9 -2 3 3382.620 3706.950 196.730 17.512 o -9 -2 4 2810.370 2968.960 178.177 21.350 o -9 -2 5 782.020 991.571 118.209 62.031 o -9 -2 6 23.348 369.134 67.215 269.798 o -9 -2 7 1813.730 1886.060 109.090 38.503 o -9 -2 8 65.968 317.836 60.786 291.227 o -9 -2 9 10259.700 10249.500 221.922 7.318 o -9 -2 10 23.716 81.565 57.932 477.702 o -9 -2 11 6021.730 5776.170 148.870 13.145 o -9 -2 12 727.684 468.699 89.004 91.888 o -9 -1 1 83.279 190.603 78.000 235.447 o -9 -1 2 425.403 377.191 73.766 140.216 o -9 -1 3 7.255 383.045 85.723 199.768 o -9 -1 4 2905.070 3278.120 187.735 19.859 o -9 -1 5 597.804 563.985 72.921 110.836 o -9 -1 6 6500.520 6467.150 217.315 10.614 o -9 -1 7 5762.470 5699.040 202.326 12.055 o -9 -1 8 2158.490 2155.940 137.832 30.379 o -9 -1 9 1290.180 1344.190 101.586 51.600 o -9 -1 10 710.530 655.933 65.440 103.230 o -9 -1 11 1561.830 1511.760 100.824 45.635 o -9 0 1 22.586 121.789 61.954 405.615 o -9 0 2 14772.100 15058.900 333.799 4.599 o -9 0 3 289.791 333.994 92.377 133.851 o -9 0 4 7785.170 7588.160 199.041 9.607 o -9 0 5 223.824 423.030 77.300 164.510 o -9 0 6 210.484 185.990 59.360 254.602 o -9 0 7 527.694 446.339 66.149 131.205 o -9 0 8 59.487 154.976 77.350 256.859 o -9 0 9 2925.970 2735.230 145.758 23.947 o -9 0 10 2365.450 2644.150 135.921 27.797 o -9 0 11 3792.330 3702.980 149.440 19.160 o -9 1 1 1669.650 1597.930 123.921 39.175 o -9 1 2 7277.040 6910.240 230.691 9.575 o -9 1 3 181.143 612.771 92.406 129.884 o -9 1 4 52.588 76.967 61.516 400.804 o -9 1 5 975.884 1065.220 95.622 64.590 o -9 1 6 2346.920 2481.150 145.965 27.317 o -9 1 7 109.847 135.355 48.604 409.341 o -9 1 8 2017.080 2112.940 131.455 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8549.820 8119.040 204.494 8.873 o -7 -8 11 3878.660 3454.080 132.352 20.166 o -7 -8 12 4033.360 4030.020 135.226 18.795 o -7 -8 13 2653.650 2492.910 117.703 28.325 o -7 -8 14 108.348 314.478 69.888 232.206 o -7 -8 15 280.328 412.554 53.798 201.308 o -7 -7 1 4007.690 3941.870 264.558 12.878 o -7 -7 2 132.224 122.620 50.760 375.404 o -7 -7 3 196.549 116.380 64.750 256.874 o -7 -7 4 10120.100 10546.900 325.495 6.094 o -7 -7 5 107.075 214.167 59.894 302.754 o -7 -7 6 20039.800 20799.700 431.201 3.194 o -7 -7 7 27.085 134.743 64.785 367.762 o -7 -7 8 5600.610 5801.000 210.444 11.940 o -7 -7 9 261.822 409.282 81.124 151.528 o -7 -7 10 303.548 426.143 68.987 164.256 o -7 -7 11 1.810 -12.545 45.499 987.554 o -7 -7 12 2079.190 2202.360 108.842 34.418 o -7 -7 13 190.774 143.894 74.139 218.292 o -7 -7 14 4500.330 4446.490 208.281 14.230 o -7 -7 15 1838.690 1702.310 86.507 42.829 o -7 -7 16 1368.540 1156.470 132.454 43.950 o -7 -6 1 8289.410 8613.880 192.999 9.058 o -7 -6 2 1552.230 1703.790 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88.994 o -5 5 11 29302.100 28990.400 701.292 1.790 o -5 5 12 1057.080 1080.550 102.663 59.495 o -5 5 13 34094.100 34907.300 1432.000 0.731 o -5 5 14 1932.720 2068.460 158.504 29.501 o -5 5 15 13622.600 13381.800 326.658 4.986 o -5 5 16 659.043 686.160 77.370 97.632 o -5 5 17 958.937 1226.340 89.058 65.088 o -5 5 18 129.779 149.213 56.642 328.041 o -5 5 19 68.323 317.261 57.523 306.509 o -5 6 1 2708.810 2746.550 142.549 25.150 o -5 6 2 39240.900 39091.500 404.502 1.960 o -5 6 3 155.967 850.318 78.467 138.196 o -5 6 4 4939.690 4772.340 131.599 16.100 o -5 6 5 1566.330 2362.900 96.344 40.581 o -5 6 6 4411.510 4620.100 147.387 16.721 o -5 6 7 6602.670 6387.740 150.616 12.073 o -5 6 8 14110.100 13711.800 218.715 5.652 o -5 6 9 15994.300 15972.600 351.552 4.244 o -5 6 10 6578.630 6422.830 179.486 11.444 o -5 6 11 17542.900 17167.900 419.474 3.615 o -5 6 12 443.568 551.785 80.024 119.470 o -5 6 13 887.837 744.956 87.604 77.207 o -5 6 14 207.245 522.625 75.916 160.771 o -5 6 15 6481.220 7005.210 205.847 10.671 o -5 6 16 422.140 347.362 61.775 160.929 o -5 6 17 9429.420 9781.480 219.102 7.797 o -5 6 18 3528.770 3389.960 149.527 20.358 o -5 6 19 10328.200 10336.100 225.316 7.235 o -5 7 1 1035.990 1187.440 76.304 67.712 o -5 7 2 3587.720 3439.110 106.800 22.498 o -5 7 3 161.965 648.852 67.312 173.730 o -5 7 4 40331.000 38997.800 640.761 1.569 o -5 7 5 1533.280 1549.130 94.892 46.992 o -5 7 6 21983.000 21427.600 314.398 3.477 o -5 7 7 300.608 362.153 54.870 200.496 o -5 7 8 10842.600 10503.600 261.783 6.615 o -5 7 9 282.220 240.043 63.972 202.967 o -5 7 10 433.216 388.325 74.558 137.235 o -5 7 11 6429.350 6226.560 210.304 10.945 o -5 7 12 1202.310 1209.380 105.147 53.776 o -5 7 13 24878.800 24819.100 401.826 2.845 o -5 7 14 0.909 35.415 49.835 748.803 o -5 7 15 19117.800 18862.500 326.645 3.832 o -5 7 16 508.927 657.692 60.464 126.392 o -5 7 17 3606.080 3663.470 163.517 18.937 o -5 7 18 1913.060 1663.910 103.759 39.466 o -5 7 19 5.761 83.466 54.182 566.366 o -5 8 1 6276.310 6142.740 154.597 12.480 o -5 8 2 51966.300 49926.300 461.604 1.499 o -5 8 3 2107.820 2059.360 104.613 35.331 o -5 8 4 13763.900 13272.400 280.154 5.331 o -5 8 5 1180.180 1484.300 94.282 54.360 o -5 8 6 1083.490 1116.260 85.124 64.337 o -5 8 7 725.331 646.954 78.667 93.608 o -5 8 8 1667.580 1696.700 137.762 36.203 o -5 8 9 6998.580 6272.740 247.401 9.624 o -5 8 10 12365.000 11704.800 296.061 5.682 o -5 8 11 17595.100 16330.000 399.534 3.758 o -5 8 12 2510.370 2307.210 133.361 28.193 o -5 8 13 11210.800 10703.400 263.130 6.454 o -5 8 14 915.746 1330.280 101.814 60.228 o -5 8 15 124.291 359.692 61.944 244.867 o -5 8 16 153.695 264.324 64.656 242.988 o -5 8 17 3579.790 3304.720 146.120 20.535 o -5 8 18 85.588 112.658 42.203 526.020 o -5 9 1 4830.690 4445.700 143.751 16.200 o -5 9 2 1612.570 1575.740 92.087 46.069 o -5 9 3 1851.740 1989.960 115.377 36.612 o -5 9 4 6470.160 6342.130 197.263 11.170 o -5 9 5 322.721 438.610 70.452 156.910 o -5 9 6 12889.900 12882.400 407.545 4.504 o 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9.734 o -4 -13 10 13128.700 13307.000 275.511 5.501 o -4 -13 11 470.464 491.369 77.877 122.215 o -4 -13 12 13041.700 12952.000 268.631 5.617 o -4 -13 13 458.810 587.426 95.989 100.307 o -4 -13 14 1999.650 1881.520 144.763 31.555 o -4 -13 15 21.162 55.187 49.240 654.376 o -4 -13 16 1245.560 1392.340 103.503 51.497 o -4 -12 1 19797.500 20185.500 798.537 1.897 o -4 -12 2 1277.830 1568.140 137.822 41.155 o -4 -12 3 153.232 208.129 76.773 211.278 o -4 -12 4 210.165 589.900 68.928 166.675 o -4 -12 5 11514.800 11037.400 286.513 6.075 o -4 -12 6 1096.420 999.964 81.445 67.044 o -4 -12 7 20910.300 19570.900 526.241 2.786 o -4 -12 8 6369.680 6086.830 196.829 11.393 o -4 -12 9 11923.400 11537.300 268.823 6.072 o -4 -12 10 1687.890 1487.060 106.219 42.943 o -4 -12 11 914.551 832.914 86.014 74.977 o -4 -12 12 2518.940 2375.200 105.954 30.660 o -4 -12 13 308.864 348.635 62.724 183.671 o -4 -12 14 6056.440 5323.290 281.770 9.776 o -4 -12 15 293.214 342.619 55.915 203.350 o -4 -12 16 9046.280 8747.440 276.743 7.383 o -4 -12 17 37.543 129.147 47.713 541.061 o -4 -11 1 12160.000 11817.600 265.759 6.000 o -4 -11 2 13930.800 14670.400 375.232 4.464 o -4 -11 3 48993.000 51062.800 691.020 1.286 o -4 -11 4 7176.530 7063.610 222.375 9.762 o -4 -11 5 28738.100 28370.800 439.772 2.449 o -4 -11 6 1383.950 1429.680 86.158 52.679 o -4 -11 7 9448.420 8983.050 215.464 8.020 o -4 -11 8 821.706 761.255 90.123 78.476 o -4 -11 9 2991.320 2943.310 126.671 24.696 o -4 -11 10 3225.200 3295.860 210.647 17.490 o -4 -11 11 7732.630 7715.690 194.097 9.687 o -4 -11 12 13904.800 13393.200 489.341 3.749 o -4 -11 13 4554.830 4514.030 293.290 10.928 o -4 -11 14 4609.880 4364.600 164.108 15.914 o -4 -11 15 218.379 347.256 59.760 217.380 o -4 -11 16 537.342 627.977 73.112 113.290 o -4 -11 17 1297.660 1168.110 125.454 46.719 o -4 -11 18 2186.470 2018.660 117.691 33.184 o -4 -10 1 33209.400 33747.600 1271.480 0.871 o -4 -10 2 9440.080 9412.170 399.136 5.534 o -4 -10 3 11716.800 11226.100 498.453 4.047 o -4 -10 4 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371.272 o -4 11 2 6037.930 6325.870 224.112 10.899 o -4 11 3 1928.130 1882.500 129.816 34.260 o -4 11 4 36583.100 37205.800 802.043 1.398 o -4 11 5 19.247 28.395 32.499 1324.090 o -4 11 6 10445.800 10260.900 367.960 5.566 o -4 11 7 35.445 148.093 72.290 300.658 o -4 11 8 114.202 175.819 70.749 256.460 o -4 11 9 208.621 193.559 77.736 193.878 o -4 11 10 2471.540 2443.310 195.896 21.919 o -4 11 11 5899.230 6062.930 233.996 10.874 o -4 11 12 5445.730 5962.830 196.042 12.440 o -4 11 13 12076.900 11469.600 314.916 5.600 o -4 11 14 6005.460 5966.600 581.955 4.358 o -4 11 15 5674.000 5948.840 147.365 13.524 o -4 11 16 28.285 143.767 34.750 758.780 o -4 11 17 186.633 114.329 31.196 442.750 o -4 11 18 0.068 89.319 23.422 1686.310 o -4 12 1 21809.700 21883.900 595.221 2.431 o -4 12 2 11851.800 11655.500 444.732 4.441 o -4 12 3 23086.500 22942.200 620.406 2.276 o -4 12 4 1928.100 1963.510 208.615 23.608 o -4 12 5 3043.770 2925.420 180.412 20.501 o -4 12 6 2394.210 2245.680 147.751 27.515 o -4 12 7 1960.350 2134.560 148.300 30.459 o -4 12 8 13945.700 13984.000 744.306 2.375 o -4 12 9 2394.600 2302.720 152.378 26.863 o -4 12 10 11441.600 12265.200 759.629 2.454 o -4 12 11 5850.340 6006.340 231.405 11.012 o -4 12 12 5116.490 5059.680 213.633 12.798 o -4 12 13 2103.590 2079.070 133.183 31.621 o -4 12 14 146.900 320.199 51.908 281.432 o -4 12 15 1154.320 1173.390 53.978 70.517 o -4 12 16 429.116 482.080 42.017 173.327 o -4 12 17 2158.760 2071.820 86.227 36.996 o -4 13 1 1237.770 1135.770 161.196 38.772 o -4 13 2 357.983 378.262 115.869 95.280 o -4 13 3 1182.230 1254.710 168.174 37.133 o -4 13 4 14360.600 14324.400 483.708 3.692 o -4 13 5 406.416 432.144 80.050 130.535 o -4 13 6 27139.400 27623.200 1485.920 0.732 o -4 13 7 17.042 -50.269 90.107 247.254 o -4 13 8 5238.420 5209.580 422.380 6.960 o -4 13 9 344.773 351.744 68.805 163.788 o -4 13 10 10.242 191.584 54.907 447.760 o -4 13 11 1591.650 1541.260 97.401 45.636 o -4 13 12 4503.200 4963.150 149.345 16.125 o -4 13 13 4282.070 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2327.540 2320.350 84.361 34.452 o -3 14 14 1740.950 1865.370 100.320 40.857 o -3 14 15 7612.560 7273.040 246.099 8.947 o -3 14 16 2276.970 2121.320 141.315 29.300 o -3 14 17 4968.470 4635.860 193.053 13.995 o -3 15 1 4240.650 4045.630 172.809 16.564 o -3 15 2 12549.200 12455.100 294.712 5.565 o -3 15 3 9663.490 9627.750 212.773 7.808 o -3 15 4 21353.800 21492.200 316.655 3.522 o -3 15 5 996.307 1055.930 82.926 68.948 o -3 15 6 11611.500 11945.400 240.171 6.375 o -3 15 7 522.551 730.890 71.529 111.292 o -3 15 8 548.137 506.950 64.069 127.174 o -3 15 9 77.720 329.627 55.383 306.727 o -3 15 10 7376.760 7805.070 184.850 10.075 o -3 15 11 675.214 639.450 60.042 110.613 o -3 15 12 6679.550 7196.980 163.668 11.319 o -3 15 13 1268.030 1262.820 70.639 61.178 o -3 15 14 4496.750 4793.180 144.500 16.486 o -3 15 15 743.235 720.718 55.044 104.602 o -3 15 16 48.052 108.133 40.550 648.076 o -3 16 1 10457.400 10632.900 261.033 6.728 o -3 16 2 2305.130 2133.030 143.996 28.778 o -3 16 3 1418.560 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857.178 130.928 55.346 o -2 -17 6 6641.020 6540.800 310.231 8.390 o -2 -17 7 20.172 12.250 66.625 428.134 o -2 -17 8 202.947 149.654 86.014 178.268 o -2 -17 9 2997.320 3073.480 209.951 18.333 o -2 -17 10 4142.770 4290.000 233.205 13.814 o -2 -17 11 9203.890 9434.120 323.889 6.545 o -2 -17 12 2849.380 2953.890 177.303 21.313 o -2 -17 13 9563.620 9663.270 278.843 6.985 o -2 -17 14 29.133 -25.064 38.832 1061.940 o -2 -16 1 4063.900 4159.190 157.340 17.535 o -2 -16 2 11465.600 11479.000 351.357 5.381 o -2 -16 3 248.729 313.412 73.249 179.699 o -2 -16 4 3692.980 4029.960 254.497 13.671 o -2 -16 5 248.603 292.422 104.624 122.236 o -2 -16 6 11176.300 10667.000 405.524 4.987 o -2 -16 7 5916.310 5783.160 305.277 9.123 o -2 -16 8 9122.470 9086.130 372.127 5.984 o -2 -16 9 6556.180 6698.460 317.036 8.251 o -2 -16 10 4945.860 5203.540 272.844 10.951 o -2 -16 11 4691.690 4794.840 252.888 12.065 o -2 -16 12 155.838 241.898 81.551 190.792 o -2 -16 13 31.081 46.155 56.322 518.492 o -2 -16 14 2263.820 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5.838 o 0 4 18 5644.180 5769.840 195.722 12.335 o 0 4 19 20650.600 20514.900 377.979 3.381 o 0 4 20 866.002 798.404 70.796 85.450 o 0 4 21 3707.300 3628.110 150.761 19.423 o 0 4 22 284.893 289.636 77.019 166.210 o 0 4 23 757.442 805.931 90.682 80.103 o 0 5 0 74607.900 76677.200 385.037 1.111 o 0 5 1 5202.990 5658.520 183.918 13.287 o 0 5 2 5008.790 5373.510 94.724 16.448 o 0 5 3 14185.500 13563.000 154.006 6.050 o 0 5 4 8456.810 8756.470 637.086 3.447 o 0 5 5 1500.190 1753.670 122.973 40.419 o 0 5 6 8804.370 9168.830 662.955 3.222 o 0 5 7 215.628 158.525 45.524 316.041 o 0 5 8 1884.940 1753.210 98.704 40.055 o 0 5 9 1.671 235.987 51.432 464.049 o 0 5 10 30.559 133.885 51.415 502.131 o 0 5 11 573.841 569.186 77.515 108.706 o 0 5 12 20595.800 19213.400 386.221 3.406 o 0 5 13 10679.800 10575.400 303.360 6.189 o 0 5 14 22508.500 21247.600 334.110 3.367 o 0 5 15 6029.390 6184.400 174.505 12.251 o 0 5 16 11889.700 11870.000 283.552 5.896 o 0 5 17 5071.090 5019.300 228.284 12.379 o 0 5 18 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5013.260 5055.520 150.544 15.089 o 0 8 20 7409.760 7251.580 205.041 9.875 o 0 8 21 7929.690 7834.760 277.256 8.062 o 0 8 22 2264.840 2147.490 116.273 32.234 o 0 8 23 1784.040 1442.980 136.143 36.588 o 0 9 0 3063.700 2640.430 67.838 29.080 o 0 9 1 44534.500 44027.700 300.498 1.880 o 0 9 2 1408.590 1302.010 46.597 61.880 o 0 9 3 3099.960 3284.120 81.918 26.293 o 0 9 4 4906.530 5539.540 131.781 15.454 o 0 9 5 10676.000 11016.300 356.456 5.553 o 0 9 6 8733.440 8813.550 214.229 8.434 o 0 9 7 32297.800 32993.800 431.567 2.232 o 0 9 8 15656.100 15440.000 311.844 4.577 o 0 9 9 29519.200 30347.200 461.288 2.322 o 0 9 10 28536.500 27889.500 1284.940 0.902 o 0 9 11 799.070 717.293 73.621 90.001 o 0 9 12 270.102 341.607 76.243 165.530 o 0 9 13 1149.890 1284.000 89.198 58.863 o 0 9 14 19885.000 18607.900 333.065 3.735 o 0 9 15 482.816 422.249 126.805 77.799 o 0 9 16 21486.500 20757.400 430.034 3.095 o 0 9 17 554.820 496.258 87.907 103.930 o 0 9 18 14408.700 14353.400 294.609 4.993 o 0 9 19 1695.010 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13.333 o 0 10 21 5018.910 4833.270 167.304 14.691 o 0 10 22 5023.980 4742.860 227.587 12.616 o 0 11 0 33309.900 33758.000 1161.650 0.981 o 0 11 1 35417.600 35774.500 739.217 1.527 o 0 11 2 8002.600 7972.490 513.558 4.645 o 0 11 3 21410.100 21170.400 298.198 3.601 o 0 11 4 4833.150 4915.340 131.618 16.166 o 0 11 5 21.072 73.770 37.582 903.286 o 0 11 6 5545.140 5429.550 175.999 13.235 o 0 11 7 22088.000 22467.900 367.819 3.228 o 0 11 8 7250.760 7068.590 226.124 9.632 o 0 11 9 20526.700 20619.100 512.385 2.833 o 0 11 10 26511.700 25102.700 376.958 2.815 o 0 11 11 18090.800 17314.500 311.294 4.115 o 0 11 12 20930.900 20101.300 315.862 3.630 o 0 11 13 827.764 995.171 108.213 65.030 o 0 11 14 999.270 850.696 103.754 63.900 o 0 11 15 3568.540 3694.640 187.038 17.660 o 0 11 16 9125.890 9064.870 470.916 4.825 o 0 11 17 563.423 574.115 81.865 105.536 o 0 11 18 10176.500 10070.800 252.417 7.024 o 0 11 19 440.805 424.520 54.056 161.229 o 0 11 20 3632.330 3546.610 151.303 19.718 o 0 11 21 698.852 680.999 64.679 103.675 o 0 12 0 15251.200 15844.400 315.636 4.585 o 0 12 1 2337.690 2474.470 190.946 22.815 o 0 12 2 533.624 679.430 115.778 77.647 o 0 12 3 14941.600 15546.300 485.101 3.568 o 0 12 4 209.569 670.691 116.809 94.475 o 0 12 5 49533.600 50126.500 688.523 1.288 o 0 12 6 1983.050 2139.720 102.243 36.434 o 0 12 7 7618.300 7759.460 189.419 9.834 o 0 12 8 633.390 731.178 60.566 109.882 o 0 12 9 2231.840 2135.280 94.259 35.090 o 0 12 10 10.068 45.140 36.381 1138.410 o 0 12 11 564.040 567.166 58.800 126.769 o 0 12 12 9106.550 8734.130 217.631 8.215 o 0 12 13 16091.100 16031.600 287.357 4.614 o 0 12 14 14600.000 14743.200 361.021 4.462 o 0 12 15 1753.780 1939.790 137.411 34.365 o 0 12 16 5757.780 5955.930 220.553 11.418 o 0 12 17 7.543 153.106 53.140 504.994 o 0 12 18 168.279 139.704 42.283 383.098 o 0 12 19 539.316 534.618 82.503 108.644 o 0 12 20 3220.850 3114.330 130.155 23.129 o 0 12 21 427.615 448.822 64.153 147.692 o 0 13 0 30259.200 30572.900 446.940 2.322 o 0 13 1 4516.110 4591.610 151.225 16.388 o 0 13 2 19410.600 20747.800 441.389 3.199 o 0 13 3 14129.300 14141.200 264.960 5.279 o 0 13 4 13078.400 13757.800 317.051 5.129 o 0 13 5 1352.490 1541.530 117.734 44.903 o 0 13 6 5885.490 5720.180 212.740 11.626 o 0 13 7 10887.200 11136.500 230.584 6.830 o 0 13 8 152.770 300.765 46.346 306.634 o 0 13 9 15586.100 15310.900 240.318 5.040 o 0 13 10 1612.300 1541.900 85.445 47.594 o 0 13 11 23799.400 23386.500 350.012 3.129 o 0 13 12 14201.900 14287.400 272.948 5.193 o 0 13 13 2919.800 2845.710 124.309 25.430 o 0 13 14 1363.860 1358.910 117.753 46.113 o 0 13 15 1226.950 1336.570 113.364 49.727 o 0 13 16 952.665 963.207 92.549 68.220 o 0 13 17 4722.710 4968.090 179.211 14.624 o 0 13 18 2374.400 2436.840 129.318 29.041 o 0 13 19 2011.470 1883.650 108.240 36.596 o 0 13 20 2635.670 2459.350 188.581 21.964 o 0 14 0 30255.400 30609.900 328.733 2.588 o 0 14 1 349.858 348.756 54.947 188.538 o 0 14 2 593.032 606.231 65.419 115.724 o 0 14 3 197.914 479.724 61.921 197.512 o 0 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786.337 60.431 101.806 o 1 5 16 334.186 484.351 63.188 162.433 o 1 5 17 1714.140 1750.770 108.423 40.527 o 1 5 18 117.666 245.579 58.598 292.238 o 1 5 19 5811.750 5969.710 182.508 12.403 o 1 5 20 232.956 188.195 47.360 287.154 o 1 5 21 6882.110 7199.640 220.756 9.957 o 1 5 22 605.210 672.359 76.283 102.919 o 1 5 23 20.030 168.745 91.014 209.874 o 1 6 0 18850.200 19105.200 250.533 4.189 o 1 6 1 32649.800 34175.300 381.027 2.299 o 1 6 2 72731.700 70678.200 479.748 1.106 o 1 6 3 214.552 460.840 33.293 263.158 o 1 6 4 378.442 589.522 40.928 173.968 o 1 6 5 1084.350 1278.070 160.923 39.768 o 1 6 6 4739.220 4272.230 129.610 17.078 o 1 6 7 1490.030 1654.100 89.976 47.825 o 1 6 8 10088.300 9447.090 268.245 6.973 o 1 6 9 8787.810 9028.150 230.136 8.119 o 1 6 10 14158.300 14292.100 307.270 4.953 o 1 6 11 7169.860 7322.720 194.529 10.231 o 1 6 12 37.709 78.356 45.264 643.847 o 1 6 13 68.069 97.188 46.011 532.495 o 1 6 14 13014.300 12413.700 433.498 4.315 o 1 6 15 2538.330 2559.700 125.219 28.102 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1533.140 149.117 37.365 o 1 7 17 470.390 663.534 92.022 100.266 o 1 7 18 15.064 4.979 44.098 936.752 o 1 7 19 5615.190 6062.130 214.264 11.682 o 1 7 20 402.844 438.668 92.792 114.658 o 1 7 21 13151.400 13087.700 327.219 5.097 o 1 7 22 67.577 11.745 42.523 708.321 o 1 7 23 4735.590 4614.820 252.623 12.124 o 1 8 0 9125.870 9367.230 406.764 5.519 o 1 8 1 43065.300 42689.900 1341.700 0.745 o 1 8 2 29470.500 29134.000 406.233 2.483 o 1 8 3 4894.580 4900.820 137.543 15.867 o 1 8 4 82.664 137.624 29.933 647.695 o 1 8 5 14003.000 14760.200 240.657 5.410 o 1 8 6 20865.300 21443.000 308.984 3.599 o 1 8 7 8793.910 9240.470 217.672 8.244 o 1 8 8 33580.200 33491.300 497.486 2.046 o 1 8 9 1730.590 1874.180 271.825 18.102 o 1 8 10 45935.100 46052.300 2614.410 0.263 o 1 8 11 231.410 364.650 112.689 109.102 o 1 8 12 9148.770 8799.630 293.614 7.091 o 1 8 13 355.105 482.633 52.426 175.348 o 1 8 14 6263.280 6014.900 177.580 12.013 o 1 8 15 1933.390 2154.550 151.244 30.182 o 1 8 16 11883.400 12148.600 498.796 3.970 o 1 8 17 10502.300 10635.600 354.036 5.663 o 1 8 18 5266.580 5620.920 256.858 10.975 o 1 8 19 5384.540 5335.290 240.251 11.502 o 1 8 20 3478.560 3330.850 182.157 18.601 o 1 8 21 799.340 815.198 91.637 77.463 o 1 8 22 108.338 153.428 44.871 429.239 o 1 8 23 5055.500 5316.700 249.120 11.553 o 1 9 0 1900.800 1809.060 93.661 40.293 o 1 9 1 776.861 901.365 50.410 97.717 o 1 9 2 1895.040 1988.360 87.439 40.177 o 1 9 3 21490.600 21443.200 242.192 3.778 o 1 9 4 16003.000 15922.900 244.773 4.884 o 1 9 5 25812.300 26467.400 332.485 2.942 o 1 9 6 9550.740 9585.040 214.370 7.848 o 1 9 7 1617.000 1383.740 237.901 22.593 o 1 9 8 6047.020 6334.590 197.838 11.560 o 1 9 9 187.630 129.253 52.941 312.123 o 1 9 10 5622.620 5914.130 217.930 11.644 o 1 9 11 6536.390 6054.450 223.952 10.595 o 1 9 12 39613.100 37562.800 593.126 1.671 o 1 9 13 412.600 410.403 68.059 147.732 o 1 9 14 53433.800 50500.300 582.933 1.349 o 1 9 15 1394.190 1335.240 125.679 43.950 o 1 9 16 7896.770 8059.560 269.035 8.167 o 1 9 17 381.720 385.299 160.012 60.336 o 1 9 18 342.227 194.234 79.770 158.847 o 1 9 19 2240.350 2185.390 153.467 27.913 o 1 9 20 591.104 544.253 86.424 100.609 o 1 9 21 10542.800 10325.800 265.201 6.703 o 1 9 22 2055.930 1932.810 99.194 37.139 o 1 10 0 4578.420 4381.490 179.995 15.312 o 1 10 1 29912.600 30181.400 383.392 2.493 o 1 10 2 25.333 227.262 50.178 447.416 o 1 10 3 28698.500 30698.400 584.906 2.048 o 1 10 4 1472.160 1843.170 98.265 44.994 o 1 10 5 1164.800 1163.110 109.412 53.785 o 1 10 6 7928.960 7500.370 274.099 8.199 o 1 10 7 29880.600 30045.700 571.501 2.053 o 1 10 8 32839.200 33046.200 633.710 1.798 o 1 10 9 18043.700 18740.400 502.884 3.094 o 1 10 10 44907.500 45109.500 594.095 1.503 o 1 10 11 9762.580 10041.300 237.715 7.367 o 1 10 12 17846.600 17708.200 340.772 3.969 o 1 10 13 1595.890 1509.530 111.737 42.965 o 1 10 14 743.716 858.061 102.576 73.078 o 1 10 15 721.985 993.469 105.162 70.025 o 1 10 16 11231.000 11144.800 307.245 5.922 o 1 10 17 4792.570 4760.680 228.935 12.832 o 1 10 18 8941.280 8756.450 293.405 7.179 o 1 10 19 6015.810 5572.730 299.724 9.264 o 1 10 20 4401.640 4091.310 178.214 15.965 o 1 10 21 2850.690 2645.060 128.607 25.904 o 1 10 22 208.811 211.435 55.821 262.332 o 1 11 0 5141.010 5450.810 173.179 13.851 o 1 11 1 145.456 379.690 207.580 42.991 o 1 11 2 78.355 204.205 48.435 407.080 o 1 11 3 17215.100 17352.400 315.274 4.202 o 1 11 4 3265.500 3122.000 211.076 17.568 o 1 11 5 67642.000 68945.200 795.878 0.948 o 1 11 6 5163.420 4685.170 223.194 12.639 o 1 11 7 19642.700 19737.400 471.104 3.090 o 1 11 8 3194.650 3301.770 209.867 17.601 o 1 11 9 1642.530 2136.350 92.958 41.561 o 1 11 10 283.791 313.751 46.454 233.914 o 1 11 11 12.993 89.213 48.291 645.838 o 1 11 12 15125.400 14999.300 312.603 4.691 o 1 11 13 1610.630 1842.230 136.833 36.213 o 1 11 14 31922.000 31986.600 528.085 2.057 o 1 11 15 328.514 337.491 72.476 161.702 o 1 11 16 8406.730 8156.530 255.979 8.114 o 1 11 17 382.568 347.688 58.596 174.214 o 1 11 18 1247.110 1067.010 109.040 53.179 o 1 11 19 630.467 574.131 78.833 102.751 o 1 11 20 358.943 447.997 64.191 159.582 o 1 11 21 6442.970 5921.160 189.490 11.583 o 1 12 0 8426.400 8119.550 407.294 5.824 o 1 12 1 14474.300 14850.100 429.476 4.004 o 1 12 2 5877.630 6375.270 291.527 9.299 o 1 12 3 40993.400 40239.400 739.483 1.404 o 1 12 4 954.619 1062.830 136.749 50.174 o 1 12 6 7580.830 7788.340 352.044 6.943 o 1 12 7 11166.900 11547.500 639.843 3.106 o 1 12 8 7314.880 7546.970 194.440 10.039 o 1 12 9 9417.570 9205.790 218.142 7.946 o 1 12 10 12242.100 12253.800 254.949 6.018 o 1 12 11 13264.100 13501.800 287.863 5.352 o 1 12 12 21127.100 21324.600 475.787 2.919 o 1 12 13 7654.500 7569.240 259.649 8.585 o 1 12 14 1097.500 1169.580 112.947 54.049 o 1 12 15 587.073 679.966 90.556 92.931 o 1 12 16 3053.890 2750.960 153.501 22.792 o 1 12 17 367.565 440.400 60.023 165.240 o 1 12 18 6779.730 6209.380 333.742 7.918 o 1 12 19 1965.390 1793.410 131.522 34.071 o 1 12 20 2865.430 2652.910 143.797 24.546 o 1 12 21 4595.180 4460.060 168.805 15.665 o 1 13 0 24072.000 23950.200 336.263 3.134 o 1 13 1 3151.870 3067.450 125.471 23.821 o 1 13 2 6489.430 6984.890 185.938 11.120 o 1 13 3 686.007 660.627 67.367 103.650 o 1 13 4 570.116 582.248 63.918 120.606 o 1 13 5 23737.600 23938.800 707.663 1.985 o 1 13 6 4113.830 3842.370 176.347 16.865 o 1 13 7 32837.100 32827.300 525.928 2.021 o 1 13 8 327.477 440.866 64.016 166.710 o 1 13 9 12385.700 12931.700 258.913 5.859 o 1 13 10 5137.740 5010.180 161.715 14.556 o 1 13 11 15.904 21.449 40.538 1011.450 o 1 13 12 18.346 30.887 41.440 928.581 o 1 13 13 840.680 804.799 97.531 72.924 o 1 13 14 12052.800 12117.300 313.996 5.541 o 1 13 15 613.639 869.681 95.079 82.940 o 1 13 16 7247.230 7406.820 226.570 9.512 o 1 13 17 37.720 6.437 31.660 1275.130 o 1 13 18 154.559 147.640 49.719 348.551 o 1 13 19 146.247 128.658 42.545 413.420 o 1 13 20 101.912 76.171 43.057 520.247 o 1 14 0 792.213 786.112 63.929 93.724 o 1 14 1 3846.060 3686.610 119.446 20.562 o 1 14 2 10856.600 11208.300 201.481 7.124 o 1 14 3 21772.600 22024.600 336.694 3.387 o 1 14 4 3320.110 3420.100 169.270 19.709 o 1 14 5 22991.800 23433.800 600.395 2.333 o 1 14 6 2829.820 2877.860 158.679 23.001 o 1 14 7 1281.760 1283.260 89.258 55.684 o 1 14 8 351.939 381.602 52.456 188.302 o 1 14 9 7179.600 7822.280 203.878 9.858 o 1 14 10 2047.090 2117.060 111.348 34.756 o 1 14 11 14081.100 14479.400 274.846 5.184 o 1 14 12 5070.120 5083.020 162.532 14.577 o 1 14 13 5892.970 5866.450 218.565 11.387 o 1 14 14 8658.450 8832.460 259.509 7.786 o 1 14 15 236.456 306.871 61.490 213.403 o 1 14 16 27.621 93.720 37.951 805.315 o 1 14 17 128.099 104.074 34.578 526.620 o 1 14 18 3867.270 3280.070 428.132 7.758 o 1 14 19 183.113 143.846 54.073 304.622 o 1 14 20 3407.770 3276.040 135.079 21.819 o 1 15 0 24492.700 24257.700 303.757 3.192 o 1 15 1 2102.590 1994.550 94.057 37.016 o 1 15 2 13532.300 13014.900 221.910 5.854 o 1 15 3 2154.660 2206.530 116.672 32.813 o 1 15 4 771.386 875.252 96.323 74.907 o 1 15 5 5122.540 5068.310 207.042 13.008 o 1 15 6 244.479 339.127 74.104 175.784 o 1 15 7 28538.800 29201.800 486.971 2.320 o 1 15 8 1289.110 1211.440 86.789 57.015 o 1 15 9 16337.600 16667.500 292.713 4.497 o 1 15 10 2767.030 2690.590 122.568 26.720 o 1 15 11 4936.040 5117.810 161.260 14.805 o 1 15 12 2162.810 2145.400 105.680 34.327 o 1 15 13 524.257 389.868 52.725 151.082 o 1 15 14 226.869 409.018 132.840 85.590 o 1 15 15 2801.720 3038.460 137.965 24.454 o 1 15 16 4451.720 4195.720 148.705 17.027 o 1 15 17 1120.100 1188.270 74.945 65.405 o 1 15 18 1022.810 1006.290 94.015 64.669 o 1 15 19 53.353 49.378 32.961 911.517 o 1 16 0 0.997 36.870 44.518 909.686 o 1 16 1 2588.410 2435.980 142.567 26.497 o 1 16 2 798.775 838.367 102.388 71.443 o 1 16 3 14204.000 14110.900 345.261 4.683 o 1 16 4 3687.060 3822.360 186.659 17.273 o 1 16 5 23977.000 23959.600 446.656 2.777 o 1 16 6 706.062 711.279 92.610 83.820 o 1 16 7 2643.780 2491.340 149.261 25.450 o 1 16 8 1467.690 1568.970 120.351 42.522 o 1 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2336.350 2406.000 218.507 20.401 o 2 -14 8 4849.990 4934.550 300.624 10.276 o 2 -14 9 546.196 660.173 134.795 65.787 o 2 -14 10 239.079 218.650 112.727 115.067 o 2 -14 11 16887.800 17442.900 541.189 3.037 o 2 -14 12 823.250 903.534 140.905 52.800 o 2 -14 13 18570.900 19368.700 329.965 3.848 o 2 -14 14 2385.890 2470.400 116.623 30.180 o 2 -14 15 2247.280 1002.000 85.859 42.152 o 2 -14 16 106.685 108.942 37.512 537.130 o 2 -14 17 16.046 78.765 44.213 740.566 o 2 -13 0 6529.920 6794.120 158.456 11.770 o 2 -13 1 3100.330 3134.300 127.835 23.733 o 2 -13 2 7335.720 7407.320 168.428 10.560 o 2 -13 3 3058.380 2926.360 115.341 25.253 o 2 -13 4 245.798 333.229 65.178 196.976 o 2 -13 5 663.804 573.750 73.432 104.401 o 2 -13 6 9391.280 9298.160 413.876 5.385 o 2 -13 7 11227.400 11112.600 456.971 4.465 o 2 -13 8 1936.160 2157.210 218.352 22.155 o 2 -13 9 17010.100 17225.000 443.533 3.534 o 2 -13 10 5.145 94.876 79.436 291.384 o 2 -13 11 13027.000 13243.600 280.744 5.488 o 2 -13 12 1508.080 1345.860 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3752.230 221.154 15.537 o 2 9 17 8730.820 9190.550 330.366 6.646 o 2 9 18 1806.040 1781.690 153.706 32.059 o 2 9 19 9510.740 9101.180 452.078 4.955 o 2 9 20 800.018 899.425 101.901 70.510 o 2 9 21 5856.680 5749.060 168.481 12.859 o 2 9 22 278.243 412.916 68.610 171.562 o 2 10 0 2383.270 2387.070 95.672 32.613 o 2 10 1 93.786 125.766 35.901 564.421 o 2 10 2 240.827 484.599 60.459 188.346 o 2 10 3 11373.800 12745.600 274.084 6.007 o 2 10 4 13598.900 14251.400 661.117 2.754 o 2 10 5 19240.200 19790.100 575.058 2.678 o 2 10 6 38910.700 38676.800 839.859 1.302 o 2 10 7 7888.610 7810.380 400.972 6.092 o 2 10 8 16696.800 16605.500 604.072 2.781 o 2 10 9 164.248 338.626 118.731 108.080 o 2 10 10 3997.980 4015.810 176.323 16.927 o 2 10 11 12.033 34.612 49.130 724.405 o 2 10 12 3573.850 3525.430 328.701 10.951 o 2 10 13 19.946 83.052 64.109 410.677 o 2 10 14 20520.400 21482.100 640.588 2.339 o 2 10 15 718.185 689.139 109.284 73.730 o 2 10 16 11642.800 11643.700 520.011 3.866 o 2 10 17 2558.630 2568.050 194.313 21.542 o 2 10 18 272.401 269.684 77.574 169.692 o 2 10 19 5.761 206.793 65.690 346.745 o 2 10 20 38.562 91.050 56.654 461.601 o 2 10 21 9094.830 8545.090 187.515 8.691 o 2 10 22 2282.550 2354.220 188.894 23.469 o 2 11 0 342.132 370.531 59.557 179.148 o 2 11 1 10588.000 10987.600 247.192 6.780 o 2 11 2 3976.390 3974.650 131.008 19.215 o 2 11 3 16852.100 17127.800 328.018 4.194 o 2 11 4 8340.090 8128.890 263.080 8.037 o 2 11 5 1135.440 1259.180 160.023 39.507 o 2 11 6 1174.350 1155.070 161.548 39.289 o 2 11 7 8063.640 8028.990 407.929 5.919 o 2 11 8 3345.130 3179.640 174.279 19.657 o 2 11 9 5191.140 5416.650 155.300 14.367 o 2 11 10 9884.090 9992.660 249.548 7.182 o 2 11 11 841.946 852.847 115.827 63.360 o 2 11 12 12580.700 12891.000 304.754 5.422 o 2 11 13 601.595 429.118 81.004 109.219 o 2 11 14 529.874 741.571 140.142 62.154 o 2 11 15 2788.210 2569.060 179.497 22.009 o 2 11 16 8748.940 8472.980 342.043 6.590 o 2 11 17 3245.010 3180.500 182.162 19.419 o 2 11 18 7083.780 6736.310 243.180 9.502 o 2 11 19 12662.600 11630.200 744.998 2.478 o 2 11 20 2596.750 2584.410 127.896 27.449 o 2 11 21 11181.000 11062.200 296.293 6.061 o 2 12 0 485.290 580.612 73.082 120.932 o 2 12 1 2769.180 2897.790 139.454 24.791 o 2 12 2 45.677 228.353 44.210 472.496 o 2 12 3 1552.160 1639.790 91.317 46.663 o 2 12 4 101.045 389.042 65.536 235.738 o 2 12 5 27158.000 27274.000 690.964 1.888 o 2 12 6 5356.340 5412.570 174.689 13.534 o 2 12 7 15639.000 15972.800 281.069 4.728 o 2 12 8 5546.170 5635.580 156.182 13.671 o 2 12 9 7734.350 7653.340 184.398 9.877 o 2 12 10 3075.670 3474.340 128.302 23.116 o 2 12 11 25.169 54.939 40.321 853.952 o 2 12 12 477.268 520.334 80.596 117.007 o 2 12 13 35.802 -16.762 85.989 260.961 o 2 12 14 17075.500 18229.100 381.139 3.813 o 2 12 15 333.767 457.209 91.039 123.043 o 2 12 16 26274.600 25815.400 588.455 2.199 o 2 12 17 2389.730 2316.180 160.769 25.968 o 2 12 18 1110.710 1288.530 105.656 54.747 o 2 12 19 1688.610 1441.640 124.502 39.743 o 2 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214.367 11.063 o 4 11 1 13.516 189.029 61.938 378.132 o 4 11 2 2531.560 2363.870 201.831 21.317 o 4 11 3 56.526 45.167 51.771 533.541 o 4 11 4 26304.300 26300.100 535.549 2.337 o 4 11 5 19.796 8.507 46.342 824.312 o 4 11 6 23019.600 21328.900 504.561 2.702 o 4 11 7 1661.160 1870.970 125.970 37.435 o 4 11 8 8630.110 8430.380 308.809 7.128 o 4 11 9 3030.960 3033.970 227.081 17.164 o 4 11 10 117.748 329.937 141.436 85.245 o 4 11 11 3876.600 3734.370 278.674 12.558 o 4 11 12 5130.910 4940.310 320.988 9.478 o 4 11 13 21265.400 21432.700 653.364 2.269 o 4 11 14 6123.360 6036.810 354.195 7.835 o 4 11 15 16603.400 17601.300 579.451 2.870 o 4 11 16 161.111 61.293 91.071 184.819 o 4 11 17 8221.060 8391.600 370.755 6.351 o 4 11 18 1134.660 1151.520 118.486 51.741 o 4 11 19 33.933 -61.803 54.175 600.337 o 4 11 20 575.824 698.993 121.865 71.641 o 4 12 0 12592.800 13052.000 299.620 5.446 o 4 12 1 21059.000 21194.400 305.902 3.604 o 4 12 2 38067.000 36832.000 597.839 1.704 o 4 12 3 5929.430 5995.400 156.343 12.936 o 4 12 4 16448.500 16282.800 280.934 4.576 o 4 12 5 3003.760 2819.440 124.726 25.067 o 4 12 6 8.184 74.456 54.580 564.582 o 4 12 7 1853.820 1741.580 120.032 37.111 o 4 12 8 12750.600 12083.800 295.818 5.552 o 4 12 9 1840.740 1964.440 200.513 24.924 o 4 12 10 16291.900 15972.700 532.794 3.173 o 4 12 11 14507.600 14570.700 517.047 3.461 o 4 12 12 6835.110 6517.910 354.191 7.428 o 4 12 13 1711.480 1703.250 195.189 26.883 o 4 12 14 380.368 522.143 128.678 78.744 o 4 12 15 1041.690 1074.780 162.086 41.206 o 4 12 16 2680.940 2794.320 217.448 18.958 o 4 12 17 8508.540 8496.040 342.712 6.653 o 4 12 18 1062.430 1137.410 103.753 58.259 o 4 12 19 7811.030 7767.280 214.126 9.264 o 4 12 20 355.227 279.808 171.228 56.224 o 4 13 0 3847.680 4056.680 174.572 17.293 o 4 13 1 2632.410 2750.240 129.006 26.710 o 4 13 2 1320.960 1313.190 85.950 55.321 o 4 13 3 461.945 417.087 64.843 143.899 o 4 13 4 12793.700 12548.700 270.825 5.704 o 4 13 5 207.175 195.208 52.875 278.871 o 4 13 6 21854.700 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297.478 o 5 4 5 5056.010 4667.040 143.139 15.598 o 5 4 6 8816.150 8811.860 236.548 8.063 o 5 4 7 721.726 769.338 63.050 99.631 o 5 4 8 132.918 478.178 83.240 164.627 o 5 4 9 8163.820 8942.040 276.268 7.719 o 5 4 10 17393.300 17649.400 388.114 3.772 o 5 4 11 10430.800 10625.600 291.148 6.392 o 5 4 12 17787.100 18502.900 344.639 3.910 o 5 4 13 48.963 135.627 62.934 361.169 o 5 4 14 7433.250 7378.960 316.142 7.701 o 5 4 15 1193.390 1346.210 154.770 39.591 o 5 4 16 119.216 136.338 97.883 166.669 o 5 4 17 932.858 722.123 122.693 59.663 o 5 4 18 5298.150 4799.840 268.794 10.946 o 5 4 19 58.624 38.234 108.090 161.022 o 5 4 20 8411.350 8688.710 389.010 6.001 o 5 4 21 967.985 949.949 131.750 52.724 o 5 5 0 9964.870 10102.700 1069.630 1.509 o 5 5 1 33521.100 30817.400 5719.200 0.062 o 5 5 2 595.832 805.699 72.955 101.041 o 5 5 3 986.218 1101.100 75.116 71.431 o 5 5 4 0.536 35.915 32.016 1586.030 o 5 5 5 8481.640 8335.900 201.283 8.899 o 5 5 6 2702.500 2689.230 119.861 27.300 o 5 5 7 8340.200 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701.655 134.293 61.290 o 5 7 13 403.299 314.858 101.735 109.763 o 5 7 14 2258.130 2208.010 189.441 23.813 o 5 7 15 6224.430 6540.340 296.888 8.912 o 5 7 16 3673.330 3825.730 223.636 15.354 o 5 7 17 3415.970 3386.390 201.778 17.500 o 5 7 18 7454.740 7444.210 255.181 8.815 o 5 7 19 1015.160 1724.080 1285.700 1.232 o 5 7 20 2188.060 2204.440 235.839 19.611 o 5 7 21 3508.660 3626.310 242.722 14.818 o 5 8 0 9070.810 9102.060 595.714 3.687 o 5 8 1 2465.580 2360.300 204.623 21.294 o 5 8 2 844.654 870.545 96.624 71.952 o 5 8 3 2172.660 1845.170 239.721 19.821 o 5 8 4 14518.000 15012.900 2295.300 0.370 o 5 8 5 8186.020 7920.310 355.850 6.656 o 5 8 6 5724.080 6602.890 291.436 9.326 o 5 8 7 1561.930 1871.190 132.728 37.273 o 5 8 8 8.152 135.982 43.123 686.643 o 5 8 9 2.428 60.017 66.789 418.179 o 5 8 10 11.854 349.368 108.152 142.549 o 5 8 11 22897.800 23269.700 2790.470 0.249 o 5 8 12 381.740 469.218 159.307 59.618 o 5 8 13 29293.200 27259.600 2308.910 0.346 o 5 8 14 1868.770 1960.020 184.473 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207.272 12.174 o 5 14 12 11.257 -12.927 75.413 353.619 o 5 14 13 235.431 150.890 79.335 187.993 o 5 14 14 892.277 927.265 122.263 58.259 o 5 14 15 6843.330 6622.620 216.021 10.306 o 5 14 16 717.160 629.278 185.915 41.227 o 5 14 17 3687.670 3150.990 1780.520 0.637 o 5 14 18 18.112 -48.783 131.439 118.028 o 5 15 0 479.259 458.883 126.714 77.215 o 5 15 1 229.789 344.858 122.167 98.465 o 5 15 2 5956.870 6146.960 340.887 8.173 o 5 15 3 5717.460 6217.730 236.275 10.904 o 5 15 4 23649.200 24401.500 445.740 2.786 o 5 15 5 2197.250 2360.180 163.103 26.580 o 5 15 6 17153.200 17462.300 382.966 3.836 o 5 15 7 33.844 87.310 103.179 175.202 o 5 15 8 666.463 651.435 132.172 63.642 o 5 15 9 86.585 89.682 142.574 92.791 o 5 15 10 3202.390 2604.960 338.300 11.325 o 5 15 12 9324.330 8905.210 363.245 6.069 o 5 15 13 3658.850 3034.860 215.680 16.547 o 5 15 14 4916.750 4182.790 236.481 12.752 o 5 15 15 1588.770 1337.400 145.869 37.264 o 5 15 16 424.001 110.295 94.828 127.282 o 5 15 17 339.280 65.128 507.723 7.864 o 5 16 0 13.968 32.161 86.693 259.842 o 5 16 1 16918.600 17702.100 527.178 3.094 o 5 16 2 1665.730 1700.390 183.290 28.837 o 5 16 3 5372.550 5576.360 308.506 9.450 o 5 16 4 336.497 405.874 121.442 90.275 o 5 16 5 2.950 108.225 78.466 294.918 o 5 16 6 9816.760 9744.310 270.791 6.984 o 5 16 7 142.333 102.784 155.495 76.376 o 5 16 8 11855.100 11765.900 283.043 5.923 o 5 16 9 53.899 -10.030 108.043 165.824 o 5 16 10 10198.500 9889.290 371.095 5.631 o 5 16 11 1107.810 705.396 145.762 47.681 o 5 16 12 2529.340 2119.780 182.437 23.584 o 5 16 13 494.930 129.405 114.510 95.822 o 5 16 14 616.419 185.106 100.560 99.172 o 5 16 15 351.653 165.002 84.080 151.557 o 5 16 16 4147.170 3989.120 1493.600 0.891 o 5 17 0 1.039 66.666 80.457 296.117 o 5 17 1 113.711 127.600 86.983 201.825 o 5 17 2 91.901 88.422 77.078 258.623 o 5 17 3 3160.150 3041.580 217.183 17.508 o 5 17 4 4621.730 4395.710 250.962 12.431 o 5 17 5 4350.980 4381.820 244.335 13.018 o 5 17 6 3286.490 3371.570 261.479 14.391 o 5 17 7 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41.250 o 7 1 6 5797.930 6087.250 165.390 12.808 o 7 1 7 13.709 172.463 84.377 239.806 o 7 1 8 11726.900 11624.900 286.808 5.938 o 7 1 9 58.542 321.198 163.776 68.701 o 7 1 10 10107.600 9607.290 306.238 6.465 o 7 1 11 274.952 473.049 151.694 67.290 o 7 1 12 1254.000 1343.240 141.521 42.022 o 7 1 13 1653.040 1459.260 141.860 36.769 o 7 1 14 1988.190 1724.950 141.149 32.751 o 7 1 15 7551.350 7157.850 290.989 8.160 o 7 1 16 88.978 52.969 47.783 512.994 o 7 1 17 12687.600 12317.000 454.397 4.203 o 7 1 18 7.788 61.569 84.210 269.819 o 7 1 19 3044.540 2569.250 183.618 20.816 o 7 2 0 20.419 365.867 48.905 377.843 o 7 2 1 2268.590 2564.940 93.324 33.047 o 7 2 2 1204.550 1332.520 70.853 61.919 o 7 2 3 11722.700 12690.700 193.217 6.640 o 7 2 4 13436.400 14346.700 333.044 4.884 o 7 2 5 2806.640 3046.050 159.699 22.686 o 7 2 6 18359.500 18939.200 711.178 2.230 o 7 2 7 495.445 590.105 82.426 110.134 o 7 2 8 5059.100 6081.250 424.826 6.824 o 7 2 9 61.206 199.432 102.945 158.817 o 7 2 10 1714.930 1857.340 132.460 35.885 o 7 2 11 341.460 310.316 116.848 97.706 o 7 2 12 13277.900 12958.200 283.090 5.445 o 7 2 13 2718.770 2895.260 210.677 19.232 o 7 2 14 6006.220 5406.940 300.330 9.307 o 7 2 15 3906.920 3638.210 183.795 17.146 o 7 2 16 2959.060 2674.130 247.851 16.346 o 7 2 17 45.173 268.171 109.296 141.208 o 7 2 18 412.879 405.572 105.813 100.784 o 7 2 19 7353.660 6938.850 296.834 8.200 o 7 3 0 3357.360 3453.330 116.636 22.794 o 7 3 1 12926.600 13121.900 196.439 6.188 o 7 3 2 2980.570 3559.680 107.360 24.696 o 7 3 3 1708.070 1774.160 95.295 42.689 o 7 3 4 1807.450 2305.980 194.453 25.016 o 7 3 5 813.003 982.596 81.505 78.266 o 7 3 6 1838.250 1658.690 109.884 39.367 o 7 3 7 5040.510 5006.570 260.270 11.357 o 7 3 8 13319.500 13439.600 343.617 4.901 o 7 3 9 2831.790 2725.670 143.354 24.571 o 7 3 10 28044.400 28167.400 579.862 2.121 o 7 3 11 62.784 19.123 76.309 299.242 o 7 3 12 8413.910 8159.170 310.552 7.235 o 7 3 13 951.493 948.400 125.841 55.233 o 7 3 14 38.368 256.843 116.678 128.280 o 7 3 15 2457.010 2509.830 147.446 26.504 o 7 3 16 1066.290 1640.630 561.563 6.021 o 7 3 17 16666.300 16156.300 371.826 4.027 o 7 3 18 1776.790 1513.750 169.234 30.849 o 7 3 19 11163.700 10741.100 375.226 5.283 o 7 4 0 14.779 439.779 56.456 306.705 o 7 4 1 411.451 419.674 54.164 167.369 o 7 4 2 959.640 1551.460 99.631 57.062 o 7 4 3 21954.100 22363.100 711.365 2.052 o 7 4 4 13248.100 13782.500 460.676 3.997 o 7 4 5 14642.200 15735.200 720.354 2.406 o 7 4 6 23883.000 23518.100 1205.720 1.038 o 7 4 7 1650.710 1798.280 147.227 34.279 o 7 4 8 21963.100 21996.500 401.369 3.129 o 7 4 9 331.200 386.407 73.583 154.764 o 7 4 10 59.076 166.401 61.851 345.945 o 7 4 11 643.840 752.107 87.435 89.495 o 7 4 12 11036.900 11277.000 361.475 5.393 o 7 4 13 1434.720 1481.430 139.527 39.433 o 7 4 14 15734.800 15852.100 394.582 4.020 o 7 4 15 7120.100 8648.110 595.316 3.921 o 7 4 16 4823.770 4725.820 394.976 7.810 o 7 4 17 2029.910 2600.830 419.613 9.138 o 7 4 18 593.905 563.924 133.310 66.643 o 7 4 19 672.345 747.255 128.329 64.003 o 7 5 0 1273.940 1407.200 76.714 57.634 o 7 5 1 29587.200 30332.600 561.134 2.082 o 7 5 2 352.104 529.602 65.152 152.079 o 7 5 3 12362.900 12960.200 331.835 5.224 o 7 5 4 3433.620 3966.610 340.805 10.437 o 7 5 5 3619.380 3880.170 306.234 11.620 o 7 5 6 1119.320 1140.530 132.182 48.005 o 7 5 7 3042.570 2985.790 209.056 18.391 o 7 5 8 13606.300 14191.100 403.799 4.336 o 7 5 9 3440.260 3263.220 161.961 20.049 o 7 5 10 29583.500 30244.700 535.878 2.143 o 7 5 11 2634.460 2578.240 146.218 25.569 o 7 5 12 21060.000 21513.200 491.138 2.858 o 7 5 13 52.029 327.535 83.403 202.377 o 7 5 14 959.203 1069.370 187.547 35.790 o 7 5 15 563.336 619.764 173.919 47.599 o 7 5 16 2510.400 3313.010 573.133 5.287 o 7 5 17 7936.730 9790.680 1360.700 1.012 o 7 5 18 5425.270 4734.960 273.883 10.708 o 7 5 19 13922.100 13497.800 431.318 4.141 o 7 6 0 48.457 310.229 63.790 289.185 o 7 6 1 1370.040 1476.860 98.818 49.543 o 7 6 2 1450.280 2349.500 148.535 33.432 o 7 6 3 10344.700 11249.600 373.305 5.422 o 7 6 4 3392.740 3776.310 289.987 12.604 o 7 6 5 27804.000 29401.700 678.731 1.872 o 7 6 6 9815.720 9801.320 452.239 4.838 o 7 6 7 8547.180 8867.480 428.805 5.435 o 7 6 8 19261.500 19710.900 470.210 3.121 o 7 6 9 5382.370 5454.250 254.542 11.016 o 7 6 10 1677.410 1848.330 133.102 36.178 o 7 6 11 1146.680 1240.160 112.501 52.430 o 7 6 12 3583.450 3790.790 171.351 18.391 o 7 6 13 233.067 266.855 59.139 228.446 o 7 6 14 14559.000 15097.700 1021.550 1.502 o 7 6 15 4992.680 5301.810 1126.200 1.496 o 7 6 16 8018.290 7920.570 378.269 6.371 o 7 6 17 5694.390 5530.270 1032.350 1.735 o 7 6 18 551.316 1003.850 508.139 7.555 o 7 7 0 1011.980 1305.610 135.000 47.590 o 7 7 1 24195.600 24774.900 500.786 2.567 o 7 7 2 113.488 209.886 96.475 164.050 o 7 7 3 31758.000 35309.200 987.052 1.201 o 7 7 4 1117.610 1374.430 148.255 41.924 o 7 7 5 11951.300 10903.300 489.280 4.111 o 7 7 6 2471.280 2609.900 202.018 21.093 o 7 7 7 129.222 147.957 145.265 85.635 o 7 7 8 580.352 681.182 129.778 67.170 o 7 7 9 104.145 119.781 134.483 100.663 o 7 7 10 14929.900 15887.400 597.183 2.941 o 7 7 11 3603.210 3593.840 181.988 17.982 o 7 7 12 13505.600 14191.700 432.753 4.140 o 7 7 13 1341.360 1692.940 161.774 34.860 o 7 7 14 3116.790 3062.030 189.019 19.474 o 7 7 15 495.848 606.939 96.040 96.924 o 7 7 16 923.070 1080.980 187.662 36.050 o 7 7 17 652.247 1440.630 734.056 3.701 o 7 7 18 4348.140 5261.410 1263.980 1.216 o 7 8 0 257.510 489.905 192.867 46.204 o 7 8 1 14551.500 15723.300 501.461 3.498 o 7 8 2 864.947 1103.370 168.356 41.534 o 7 8 3 9.284 233.223 117.662 131.463 o 7 8 4 301.216 647.425 126.195 81.481 o 7 8 5 15670.100 15861.100 667.333 2.576 o 7 8 6 1015.680 1070.210 225.806 27.784 o 7 8 7 17498.400 18781.400 754.208 2.119 o 7 8 8 4369.420 4968.890 267.511 11.788 o 7 8 9 8883.410 9237.300 350.783 6.310 o 7 8 10 4564.610 4841.510 254.848 12.106 o 7 8 11 5624.970 5776.440 453.329 6.186 o 7 8 12 471.804 413.595 132.166 74.564 o 7 8 13 55.434 326.980 228.255 37.374 o 7 8 14 7396.240 7042.760 283.390 8.412 o 7 8 15 104.226 214.845 75.758 231.295 o 7 8 16 6073.230 6047.140 220.287 11.090 o 7 8 17 3052.400 3087.960 254.997 15.358 o 7 8 18 1294.030 2264.820 268.159 19.042 o 7 9 0 52.523 325.542 114.774 125.966 o 7 9 1 4945.450 5699.040 313.157 9.566 o 7 9 2 845.111 1724.310 197.466 31.898 o 7 9 3 31525.400 33771.500 1249.180 0.902 o 7 9 4 42.504 211.752 106.806 151.620 o 7 9 5 25925.500 26326.700 608.279 2.149 o 7 9 6 651.399 824.055 160.330 49.477 o 7 9 7 6640.890 6855.660 324.193 8.025 o 7 9 8 550.094 569.895 171.325 49.270 o 7 9 9 27.135 128.664 130.110 113.083 o 7 9 10 386.814 470.497 274.726 24.392 o 7 9 11 468.206 689.306 237.215 30.186 o 7 9 12 6848.720 5932.890 1969.160 0.514 o 7 9 13 2644.270 2586.880 645.119 4.352 o 7 9 14 3342.990 3510.860 254.940 14.538 o 7 9 15 95.180 422.446 110.914 122.150 o 7 9 16 62.476 44.352 60.754 416.166 o 7 9 17 1175.690 1185.900 557.691 6.131 o 7 10 0 14557.200 15046.900 1229.120 1.122 o 7 10 1 18224.500 19012.500 545.278 2.882 o 7 10 2 6662.760 7240.660 348.741 7.454 o 7 10 3 13773.300 14857.000 479.605 3.751 o 7 10 4 0.371 20.702 131.128 119.347 o 7 10 5 791.165 826.091 217.032 31.672 o 7 10 6 417.143 402.849 130.203 78.603 o 7 10 7 11656.100 12089.800 407.126 4.764 o 7 10 8 479.646 444.934 160.651 56.785 o 7 10 9 17080.600 17352.500 970.639 1.553 o 7 10 10 1454.220 1539.040 277.057 18.737 o 7 10 11 5310.750 4278.380 2483.680 0.330 o 7 10 12 70.735 323.431 202.031 46.710 o 7 10 13 198.367 221.913 1089.490 1.738 o 7 10 14 1677.280 1455.060 385.738 11.177 o 7 10 15 3100.010 3108.070 1464.340 0.935 o 7 10 16 4820.290 5297.160 2571.490 0.308 o 7 10 17 636.477 -228.616 553.508 6.555 o 7 11 0 512.177 583.716 103.384 90.424 o 7 11 1 33.245 584.948 118.256 109.402 o 7 11 2 5675.860 6403.350 761.410 2.899 o 7 11 3 10535.300 12610.200 623.033 3.216 o 7 11 4 7958.400 7885.400 336.780 7.039 o 7 11 5 20631.500 18730.500 599.393 2.541 o 7 11 6 744.391 393.398 196.115 39.260 o 7 11 7 11214.700 11535.400 512.610 3.977 o 7 11 8 384.234 500.489 130.276 77.832 o 7 11 9 10.963 199.175 223.278 40.199 o 7 11 10 141.284 234.260 204.773 45.172 o 7 11 11 3430.510 3060.970 2454.390 0.340 o 7 11 12 292.482 131.471 1609.840 0.798 o 7 11 13 9398.030 9468.830 2068.390 0.461 o 7 11 14 1491.610 1866.280 453.312 8.548 o 7 11 15 4167.600 3025.400 1374.040 1.049 o 7 11 16 398.078 730.360 549.484 6.607 o 7 11 17 1823.440 2885.350 947.163 2.188 o 7 12 0 10138.600 10312.400 449.576 4.767 o 7 12 1 6171.780 6483.000 371.373 7.372 o 7 12 2 16575.900 17355.000 1050.640 1.392 o 7 12 3 9838.490 11293.500 901.853 1.975 o 7 12 4 1572.100 1620.060 170.423 31.747 o 7 12 5 1035.220 1591.140 265.281 21.095 o 7 12 6 5181.750 5187.330 1420.100 0.970 o 7 12 7 1391.410 1292.170 1053.510 1.816 o 7 12 8 5337.090 5297.720 2724.630 0.275 o 7 12 9 10280.700 9265.130 3269.080 0.190 o 7 12 10 560.859 746.912 210.694 35.355 o 7 12 11 4657.850 4945.420 2975.690 0.231 o 7 12 12 130.965 455.076 179.103 55.202 o 7 12 13 3.129 160.631 87.576 231.774 o 7 12 14 585.936 829.740 185.542 41.734 o 7 12 15 10648.000 11268.400 1716.820 0.648 o 7 12 16 2404.980 2685.570 875.576 2.515 o 7 13 0 161.929 111.002 98.516 159.226 o 7 13 1 363.770 637.658 135.571 72.042 o 7 13 2 5163.520 5055.030 321.873 9.395 o 7 13 3 1405.310 1544.430 147.622 37.740 o 7 13 4 7867.850 8295.920 1073.550 1.552 o 7 13 5 5687.300 6061.680 217.005 11.534 o 7 13 6 7067.840 7229.180 667.314 3.409 o 7 13 7 2337.410 1747.400 257.752 17.975 o 7 13 8 33.920 155.168 179.659 60.978 o 7 13 9 69.376 171.319 226.776 38.516 o 7 13 10 340.920 482.791 172.693 53.565 o 7 13 11 5074.420 5007.480 363.184 8.384 o 7 13 12 55.366 182.256 138.195 97.144 o 7 13 13 12628.700 12374.600 251.241 5.934 o 7 13 14 446.953 1180.590 898.534 2.517 o 7 13 15 8942.500 10104.400 1666.940 0.693 o 7 14 0 6084.610 6202.660 315.677 8.658 o 7 14 1 112.927 107.710 86.159 208.020 o 7 14 2 5874.460 6012.950 324.543 8.620 o 7 14 3 462.358 319.907 112.045 94.106 o 7 14 4 5732.090 6200.020 458.446 6.015 o 7 14 5 1147.150 1439.380 275.973 19.817 o 7 14 6 1666.160 1514.230 133.961 37.817 o 7 14 7 173.450 450.438 326.484 18.389 o 7 14 8 8370.650 8703.000 556.995 4.113 o 7 14 9 3414.630 3674.830 249.160 14.598 o 7 14 10 4468.900 4450.320 180.703 15.413 o 7 14 11 2947.600 3108.710 177.344 20.741 o 7 14 12 1142.840 1320.450 180.579 34.517 o 7 14 13 44.968 7.640 244.437 34.246 o 7 14 14 1324.270 2004.200 802.139 3.052 o 7 15 0 260.183 210.320 85.795 160.413 o 7 15 1 0.100 -15.146 72.099 398.392 o 7 15 2 155.322 270.371 96.339 151.243 o 7 15 3 932.257 1031.620 146.088 47.785 o 7 15 4 7771.060 8514.120 353.896 6.724 o 7 15 5 176.594 164.099 85.303 184.829 o 7 15 6 15067.500 16264.500 364.331 4.268 o 7 15 7 228.639 272.616 71.997 193.051 o 7 15 8 3945.490 4223.450 146.434 18.250 o 7 15 9 26.146 274.510 196.662 50.330 o 7 15 10 22.813 599.225 124.380 101.691 o 7 15 11 2611.100 2745.210 277.067 15.086 o 7 15 12 39.051 847.673 683.000 4.375 o 7 15 13 9575.040 9713.520 448.212 4.929 o 7 16 0 1718.800 2140.200 163.736 29.936 o 7 16 1 5613.380 5524.050 254.575 10.783 o 7 16 2 7262.900 7390.830 297.628 8.119 o 7 16 3 1257.790 1321.580 140.743 42.302 o 7 16 4 11619.200 12110.500 377.142 5.042 o 7 16 5 91.275 159.453 68.088 286.318 o 7 16 6 996.480 1408.310 136.321 46.623 o 7 16 7 83.092 91.384 60.495 368.794 o 7 16 8 2282.080 2199.130 154.410 27.532 o 7 16 9 691.256 843.507 138.327 57.461 o 7 16 10 2638.130 2528.950 144.442 25.836 o 7 16 11 3813.510 4633.540 233.849 14.010 o 7 17 0 1794.990 1792.060 136.710 34.762 o 7 17 1 1143.200 1138.910 113.590 53.206 o 7 17 2 508.168 569.200 90.300 102.532 o 7 17 3 58.547 59.388 56.593 455.891 o 7 17 4 757.506 656.237 92.445 82.706 o 7 17 5 195.870 152.400 62.523 257.510 o 7 17 6 9662.240 9674.760 282.680 6.898 o 7 17 7 244.263 282.150 63.815 208.629 o 7 17 8 15591.200 14876.900 309.969 4.643 o 7 17 9 9.256 80.083 32.775 1136.010 o 7 18 0 2951.450 3084.980 150.892 22.745 o 7 18 1 5919.770 5790.020 205.705 11.750 o 7 18 2 5377.440 5263.370 194.818 12.972 o 7 18 3 5275.140 5359.850 196.180 12.996 o 7 18 4 8201.640 7693.980 228.630 8.800 o 7 18 5 3958.730 3860.820 159.567 18.017 o 7 18 6 8640.440 8081.680 215.179 8.666 o 7 18 7 973.226 877.227 75.494 76.275 o 7 19 0 2858.940 2764.660 120.739 26.207 o 7 19 1 8551.970 8202.460 204.231 8.851 o 7 19 2 1441.690 1476.990 91.788 49.841 o 7 19 3 1165.870 960.795 74.673 67.700 o 8 -12 0 677.235 581.143 46.581 122.720 o 8 -12 1 164.935 401.379 58.096 231.910 o 8 -12 2 12016.400 11206.400 245.379 6.315 o 8 -12 3 195.549 347.462 70.170 196.603 o 8 -12 4 21292.100 21212.300 380.980 3.288 o 8 -11 0 12230.100 12038.100 217.457 6.380 o 8 -11 1 1874.490 1954.140 86.335 40.781 o 8 -11 2 9747.580 9215.010 208.741 7.914 o 8 -11 3 709.966 948.311 154.936 49.319 o 8 -11 4 1623.020 1662.190 192.429 27.869 o 8 -11 5 120.159 269.776 45.276 349.534 o 8 -11 6 2772.470 2865.260 164.149 22.799 o 8 -11 7 94.325 95.471 53.061 416.414 o 8 -10 0 188.512 486.023 60.328 203.122 o 8 -10 1 1552.070 1857.510 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185.514 o 8 10 3 10952.800 11953.400 428.137 4.701 o 8 10 4 16.885 140.558 223.544 40.384 o 8 10 5 28389.400 31621.300 1223.250 0.955 o 8 10 6 100.842 273.650 236.068 34.910 o 8 10 7 12557.200 14055.100 1861.830 0.550 o 8 10 8 592.987 875.349 497.264 7.879 o 8 10 9 2194.000 2901.160 963.437 2.106 o 8 10 10 1114.880 3124.810 701.503 3.888 o 8 10 11 20.374 1326.870 354.824 15.199 o 8 10 12 6360.020 8918.400 459.684 5.513 o 8 10 13 606.029 2265.180 1325.600 1.161 o 8 10 14 7820.040 9264.890 1872.750 0.560 o 8 10 15 416.920 2101.840 984.256 2.090 o 8 11 0 8232.180 8597.090 281.218 7.685 o 8 11 1 23553.800 23562.000 566.187 2.415 o 8 11 2 6479.040 6657.460 349.415 7.639 o 8 11 3 18080.800 17289.900 1851.840 0.540 o 8 11 4 3337.670 3280.400 652.484 4.132 o 8 11 5 3360.750 4067.430 372.287 9.391 o 8 11 6 74.341 1185.570 397.690 12.309 o 8 11 7 1059.290 2400.540 564.959 5.860 o 8 11 8 1261.920 2960.520 1153.690 1.509 o 8 11 9 5395.380 8149.200 1445.260 0.928 o 8 11 10 5832.520 9353.800 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916.712 167.568 41.152 o 10 -2 6 94.908 466.107 86.108 167.068 o 10 -2 7 2083.630 1875.760 136.502 32.088 o 10 -2 8 666.230 631.192 123.436 68.686 o 10 -1 0 1236.340 1076.350 103.956 54.833 o 10 -1 1 1230.220 1068.160 84.165 61.106 o 10 -1 2 31.427 11.823 40.309 944.909 o 10 -1 3 856.211 772.835 65.281 89.487 o 10 -1 4 390.231 177.881 43.330 226.133 o 10 -1 5 4323.410 4036.880 387.007 8.415 o 10 -1 6 567.989 507.916 138.780 65.239 o 10 -1 7 6753.310 6260.280 260.247 9.505 o 10 -1 8 1425.110 1368.960 275.533 19.184 o 10 -1 9 1043.950 905.543 140.551 48.737 o 10 0 0 2247.590 1990.320 108.689 33.903 o 10 0 1 2866.830 2710.860 111.801 27.017 o 10 0 2 2986.650 2931.070 133.129 24.258 o 10 0 3 2622.730 2513.450 135.184 26.819 o 10 0 4 57.891 -10.325 58.180 485.729 o 10 0 5 2231.530 2046.950 113.285 33.246 o 10 0 6 138.942 205.551 58.438 292.218 o 10 0 7 448.531 385.848 86.582 120.115 o 10 0 8 1093.110 1198.690 118.225 52.178 o 10 0 9 5647.490 5144.280 198.772 12.597 o 10 1 0 6217.420 5676.740 172.398 12.377 o 10 1 1 140.871 81.058 53.642 367.640 o 10 1 2 1825.170 1678.900 125.444 36.836 o 10 1 3 783.218 484.457 79.751 94.390 o 10 1 4 136.399 97.348 63.350 303.466 o 10 1 5 2025.710 1986.950 119.139 34.477 o 10 1 6 12.503 166.752 58.365 425.912 o 10 1 7 10069.000 8898.800 207.149 7.859 o 10 1 8 82.987 117.404 66.865 312.710 o 10 1 9 7692.470 7853.160 330.862 7.241 o 10 1 10 37.306 109.310 92.277 208.978 o 10 2 0 106.706 158.036 60.544 319.264 o 10 2 1 1369.040 1136.250 113.643 48.904 o 10 2 2 5415.480 5486.670 206.898 12.418 o 10 2 3 1807.360 1876.120 128.026 35.642 o 10 2 4 2987.950 3133.020 151.649 22.462 o 10 2 5 3656.450 3594.450 155.281 19.359 o 10 2 6 2065.680 1865.840 115.354 35.180 o 10 2 7 3784.880 3560.420 141.359 19.810 o 10 2 8 1100.400 1257.030 97.580 57.863 o 10 2 9 596.141 583.830 100.422 87.842 o 10 2 10 1081.800 975.633 99.153 61.490 o 10 3 0 16723.300 17460.600 461.724 3.452 o 10 3 1 59.181 42.331 77.320 287.732 o 10 3 2 13299.800 13771.600 320.361 5.059 o 10 3 3 15.742 52.644 72.055 355.251 o 10 3 4 619.536 543.908 87.746 97.486 o 10 3 5 476.290 631.972 82.951 109.472 o 10 3 6 268.147 358.686 70.580 175.805 o 10 3 7 8233.710 8341.080 248.754 8.272 o 10 3 8 1428.390 1514.140 96.676 48.668 o 10 3 9 19799.500 19518.000 502.224 2.953 o 10 3 10 442.400 326.687 134.942 75.559 o 10 4 0 3909.950 3856.700 302.921 11.477 o 10 4 1 731.801 537.663 127.963 65.589 o 10 4 2 3443.220 3503.950 177.151 18.773 o 10 4 3 2025.140 2104.440 141.761 30.978 o 10 4 4 10451.800 10987.400 278.789 6.472 o 10 4 5 4010.640 4214.640 174.694 16.772 o 10 4 6 6225.440 6023.150 197.622 11.544 o 10 4 7 6666.820 6816.990 202.230 10.676 o 10 4 8 1451.480 1463.070 102.073 47.513 o 10 4 9 274.062 479.817 65.823 170.569 o 10 4 10 443.763 658.477 232.678 31.441 o 10 5 0 14662.600 15327.100 582.700 3.051 o 10 5 1 659.590 809.910 186.513 40.644 o 10 5 2 16154.700 16593.200 427.660 3.736 o 10 5 3 25.805 219.662 77.644 256.057 o 10 5 4 3787.110 3777.740 189.081 16.977 o 10 5 5 5.703 255.616 76.595 262.352 o 10 5 6 288.008 237.778 70.108 186.628 o 10 5 7 2395.760 2564.980 135.439 27.899 o 10 5 8 3389.260 3368.210 144.494 21.140 o 10 5 9 9850.330 9620.950 218.926 7.651 o 10 5 10 3435.260 3526.920 271.599 13.559 o 10 6 0 4667.000 4999.670 358.004 8.737 o 10 6 1 1572.310 1709.900 241.496 21.757 o 10 6 2 364.862 316.962 164.757 59.020 o 10 6 3 138.752 174.331 106.457 140.283 o 10 6 4 6048.800 5834.220 255.402 10.280 o 10 6 5 894.048 959.568 84.908 73.743 o 10 6 6 5847.960 5942.930 180.026 12.445 o 10 6 7 4425.620 4643.180 179.153 15.384 o 10 6 8 2627.120 2613.020 135.537 26.504 o 10 6 9 2985.700 3205.920 134.470 23.586 o 10 7 0 3534.670 4041.140 295.588 12.057 o 10 7 1 523.135 476.224 162.341 54.622 o 10 7 2 9035.660 10210.900 481.463 4.637 o 10 7 3 108.248 158.725 141.209 90.892 o 10 7 4 3733.090 3887.580 176.100 17.660 o 10 7 5 418.530 611.164 77.845 121.383 o 10 7 6 21.518 29.451 56.952 545.943 o 10 7 7 419.476 500.043 71.205 135.873 o 10 7 8 3790.470 3496.890 132.807 20.344 o 10 7 9 547.844 636.546 130.581 68.558 o 10 8 0 4102.250 5046.540 297.938 10.933 o 10 8 1 2203.750 2542.240 231.618 19.458 o 10 8 2 809.630 833.385 161.317 46.382 o 10 8 3 4.192 134.246 124.174 125.525 o 10 8 4 3245.220 3003.880 151.643 21.771 o 10 8 5 97.679 98.984 87.764 208.416 o 10 8 6 3228.580 3297.760 151.261 21.353 o 10 8 7 157.389 284.060 60.402 252.646 o 10 8 8 2273.390 2290.660 121.567 31.038 o 10 9 0 162.376 135.840 86.441 188.795 o 10 9 1 526.844 409.010 115.053 85.062 o 10 9 2 2606.440 3071.430 225.923 18.171 o 10 9 3 233.287 390.905 112.615 107.900 o 10 9 4 3004.210 3620.280 140.094 22.322 o 10 9 5 98.174 128.625 48.759 427.370 o 10 9 6 43.440 53.658 113.689 148.039 o 10 9 7 1042.010 1020.600 139.863 48.001 o 10 9 8 189.457 82.329 73.127 233.996 o 10 10 2 1548.300 1605.130 152.194 35.173 o 10 10 3 15.017 180.862 81.156 252.964 o 10 10 4 858.697 996.913 132.051 54.420 o 10 10 5 1156.100 986.283 129.486 49.518 o 10 10 6 4020.910 3926.920 217.825 14.967 o ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.914 _oxdiff_exptl_absorpt_empirical_full_min 0.564 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 _atom_site_disorder_group Ir1B Ir 0.25619(2) 0.309210(11) 0.670722(10) 0.01384(5) Uani 1.000000 . . Ir1A Ir 1.38178(2) 0.242989(11) 0.209861(10) 0.01416(5) Uani 1.000000 . . Se1A Se 1.14109(6) 0.32899(3) 0.23461(3) 0.01742(10) Uani 1.000000 . . Se1B Se 0.48485(17) 0.32139(7) 0.73653(5) 0.0168(2) Uani 0.650000 . 2 P1B P 0.31837(13) 0.18211(6) 0.68248(6) 0.0145(2) Uani 1.000000 . . P1A P 1.37409(13) 0.29059(6) 0.09660(6) 0.0145(2) Uani 1.000000 . . Se1C Se 0.4542(3) 0.32340(13) 0.57263(11) 0.0230(5) Uani 0.350000 . 1 O1A O 1.0501(4) 0.0935(2) 0.2051(2) 0.0291(8) Uani 1.000000 . . O2A O 1.2318(4) 0.16596(19) 0.18947(17) 0.0199(7) Uani 1.000000 . . C45A C 1.6137(6) 0.2150(3) -0.0812(3) 0.0227(11) Uani 1.000000 . . H45A H 1.6398(6) 0.2339(3) -0.1255(3) 0.0273(13) Uiso 1.000000 R . C10A C 1.6392(5) 0.2318(3) 0.2169(2) 0.0162(9) Uani 1.000000 . . C45B C 0.2424(7) 0.1449(3) 0.8902(3) 0.0287(12) Uani 1.000000 . . H45B H 0.2797(7) 0.1616(3) 0.9294(3) 0.0344(14) Uiso 1.000000 R . C1B C 0.5790(6) 0.3946(3) 0.6754(3) 0.0223(11) Uani 1.000000 . . C11B C -0.0019(5) 0.3149(3) 0.6657(3) 0.0193(10) Uani 1.000000 . . C26A C 1.5916(6) 0.3920(3) 0.0642(3) 0.0214(10) Uani 1.000000 . . H26A H 1.6563(6) 0.3530(3) 0.0446(3) 0.0256(12) Uiso 1.000000 R . C46B C 0.2928(6) 0.1700(3) 0.8253(3) 0.0229(11) Uani 1.000000 . . H46B H 0.3627(6) 0.2047(3) 0.8211(3) 0.0275(13) Uiso 1.000000 R . C8A C 1.4701(5) 0.2520(3) 0.3149(2) 0.0172(9) Uani 1.000000 . . C2B C 0.5727(6) 0.3923(3) 0.6044(3) 0.0243(11) Uani 1.000000 . . C31A C 1.1909(6) 0.3062(3) 0.0519(2) 0.0184(10) Uani 1.000000 . . C24B C 0.1675(7) 0.0611(3) 0.5020(3) 0.0280(12) Uani 1.000000 . . H24B H 0.1382(7) 0.0372(3) 0.4651(3) 0.0336(14) Uiso 1.000000 R . C21B C 0.2493(5) 0.1331(3) 0.6140(2) 0.0152(9) Uani 1.000000 . . C8B C 0.1254(6) 0.4205(3) 0.6490(3) 0.0196(10) Uani 1.000000 . . C1A C 1.0328(6) 0.2630(3) 0.2944(2) 0.0189(10) Uani 1.000000 . . C12A C 1.4819(6) 0.1757(3) 0.3009(2) 0.0177(10) Uani 1.000000 . . C10B C 0.0364(6) 0.3359(3) 0.7328(3) 0.0202(10) Uani 1.000000 . . C33A C 1.0123(7) 0.3775(4) -0.0260(3) 0.0329(13) Uani 1.000000 . . H33A H 0.9806(7) 0.4216(4) -0.0512(3) 0.0395(16) Uiso 1.000000 R . C25B C 0.1452(6) 0.1379(3) 0.5010(2) 0.0203(10) Uani 1.000000 . . H25B H 0.1026(6) 0.1655(3) 0.4630(2) 0.0243(12) Uiso 1.000000 R . C23A C 1.3963(7) 0.5100(3) 0.1175(3) 0.0277(12) Uani 1.000000 . . H23A H 1.3295(7) 0.5503(3) 0.1335(3) 0.0332(14) Uiso 1.000000 R . C11A C 1.5860(5) 0.1628(3) 0.2406(2) 0.0173(10) Uani 1.000000 . . C44A C 1.6584(6) 0.1406(3) -0.0624(3) 0.0253(11) Uani 1.000000 . . H44A H 1.7144(6) 0.1097(3) -0.0941(3) 0.0304(14) Uiso 1.000000 R . C25A C 1.6472(7) 0.4601(3) 0.0678(3) 0.0262(11) Uani 1.000000 . . H25A H 1.7490(7) 0.4659(3) 0.0524(3) 0.0315(14) Uiso 1.000000 R . C41A C 1.4926(5) 0.2340(3) 0.0333(2) 0.0164(9) Uani 1.000000 . . C15A C 1.7622(6) 0.2421(3) 0.1613(3) 0.0227(11) Uani 1.000000 . . H15d H 1.7245(17) 0.234(2) 0.1174(4) 0.0341(16) Uiso 1.000000 GR . H15e H 1.788(3) 0.2917(7) 0.1604(13) 0.0341(16) Uiso 1.000000 GR . H15f H 1.8536(17) 0.2074(15) 0.1701(11) 0.0341(16) Uiso 1.000000 GR . C35B C 0.7536(6) 0.1068(3) 0.6023(3) 0.0310(13) Uani 1.000000 . . H35B H 0.8079(6) 0.1113(3) 0.5596(3) 0.0373(15) Uiso 1.000000 R . C4A C 0.8429(6) 0.1813(3) 0.3825(3) 0.0295(13) Uani 1.000000 . . H4A H 0.7790(6) 0.1539(3) 0.4113(3) 0.0354(15) Uiso 1.000000 R . C35A C 0.9766(6) 0.2524(3) 0.0107(3) 0.0292(12) Uani 1.000000 . . H35A H 0.9213(6) 0.2123(3) 0.0096(3) 0.0351(15) Uiso 1.000000 R . C21A C 1.4418(6) 0.3814(3) 0.0891(2) 0.0178(10) Uani 1.000000 . . C26B C 0.1863(5) 0.1736(3) 0.5565(2) 0.0175(10) Uani 1.000000 . . H26B H 0.1717(5) 0.2252(3) 0.5554(2) 0.0210(11) Uiso 1.000000 R . C32A C 1.1437(6) 0.3714(3) 0.0129(3) 0.0243(11) Uani 1.000000 . . H32A H 1.2003(6) 0.4113(3) 0.0128(3) 0.0292(13) Uiso 1.000000 R . C43B C 0.0799(6) 0.0695(3) 0.8379(3) 0.0262(11) Uani 1.000000 . . H43B H 0.0070(6) 0.0361(3) 0.8423(3) 0.0314(14) Uiso 1.000000 R . C3B C 0.6373(7) 0.4463(3) 0.5613(3) 0.0317(13) Uani 1.000000 . . H3B H 0.6327(7) 0.4455(3) 0.5135(3) 0.0380(15) Uiso 1.000000 R . C6A C 0.9441(6) 0.2949(3) 0.3503(3) 0.0243(11) Uani 1.000000 . . H6A H 0.9500(6) 0.3441(3) 0.3586(3) 0.0291(13) Uiso 1.000000 R . C22A C 1.3430(7) 0.4420(3) 0.1167(2) 0.0241(11) Uani 1.000000 . . H22A H 1.2426(7) 0.4360(3) 0.1342(2) 0.0289(13) Uiso 1.000000 R . C13A C 1.3847(6) 0.2882(3) 0.3759(3) 0.0246(11) Uani 1.000000 . . H13d H 1.349(4) 0.3393(6) 0.3631(6) 0.0370(17) Uiso 1.000000 GR . H13e H 1.297(3) 0.2631(14) 0.3906(13) 0.0370(17) Uiso 1.000000 GR . H13f H 1.4535(14) 0.2855(19) 0.4132(7) 0.0370(17) Uiso 1.000000 GR . C42A C 1.5353(6) 0.1588(3) 0.0513(3) 0.0236(11) Uani 1.000000 . . H42A H 1.5075(6) 0.1394(3) 0.0953(3) 0.0283(13) Uiso 1.000000 R . C17B C 0.0382(6) 0.3685(3) 0.5376(3) 0.0251(11) Uani 1.000000 . . H17a H 0.1395(7) 0.358(2) 0.5145(3) 0.0377(17) Uiso 1.000000 GR . H17b H -0.025(4) 0.3319(15) 0.5273(3) 0.0377(17) Uiso 1.000000 GR . H17c H -0.010(4) 0.4169(7) 0.5219(4) 0.0377(17) Uiso 1.000000 GR . C46A C 1.5298(6) 0.2616(3) -0.0339(2) 0.0187(10) Uani 1.000000 . . H46A H 1.4985(6) 0.3111(3) -0.0471(2) 0.0225(12) Uiso 1.000000 R . C6B C 0.6533(8) 0.4486(3) 0.7014(3) 0.0366(15) Uani 1.000000 . . H6B H 0.6587(8) 0.4497(3) 0.7491(3) 0.0440(18) Uiso 1.000000 R . C44B C 0.1346(6) 0.0940(3) 0.8967(3) 0.0265(12) Uani 1.000000 . . H44B H 0.0996(6) 0.0766(3) 0.9404(3) 0.0317(14) Uiso 1.000000 R . C9A C 1.5598(6) 0.2892(3) 0.2604(2) 0.0195(10) Uani 1.000000 . . C14A C 1.5933(6) 0.3670(3) 0.2583(3) 0.0232(11) Uani 1.000000 . . H14d H 1.626(4) 0.3824(7) 0.2119(5) 0.0348(16) Uiso 1.000000 GR . H14e H 1.5008(13) 0.3986(4) 0.2729(19) 0.0348(16) Uiso 1.000000 GR . H14f H 1.675(3) 0.3704(5) 0.2887(15) 0.0348(16) Uiso 1.000000 GR . C34A C 0.9294(6) 0.3184(4) -0.0272(3) 0.0324(14) Uani 1.000000 . . H34A H 0.8419(6) 0.3225(4) -0.0534(3) 0.0389(16) Uiso 1.000000 R . C9B C 0.1102(6) 0.4021(3) 0.7214(3) 0.0210(10) Uani 1.000000 . . C7A C 1.1093(6) 0.1472(3) 0.2228(3) 0.0194(10) Uani 1.000000 . . C2A C 1.0288(6) 0.1878(3) 0.2834(3) 0.0214(10) Uani 1.000000 . . C5A C 0.8478(6) 0.2547(3) 0.3935(3) 0.0285(12) Uani 1.000000 . . H5A H 0.7872(6) 0.2771(3) 0.4296(3) 0.0343(15) Uiso 1.000000 R . C36A C 1.1062(6) 0.2466(3) 0.0502(3) 0.0250(11) Uani 1.000000 . . H36A H 1.1369(6) 0.2025(3) 0.0758(3) 0.0300(13) Uiso 1.000000 R . C12B C 0.0546(6) 0.3663(3) 0.6142(2) 0.0187(10) Uani 1.000000 . . C22B C 0.2734(6) 0.0557(3) 0.6140(3) 0.0247(11) Uani 1.000000 . . H22B H 0.3166(6) 0.0278(3) 0.6517(3) 0.0297(13) Uiso 1.000000 R . C36B C 0.6040(6) 0.1440(3) 0.6119(3) 0.0255(11) Uani 1.000000 . . H36B H 0.5572(6) 0.1722(3) 0.5751(3) 0.0306(13) Uiso 1.000000 R . C16A C 1.6441(6) 0.0878(3) 0.2150(3) 0.0228(11) Uani 1.000000 . . H16d H 1.5569(6) 0.0629(9) 0.2068(18) 0.0342(16) Uiso 1.000000 GR . H16e H 1.706(4) 0.0934(3) 0.1727(11) 0.0342(16) Uiso 1.000000 GR . H16f H 1.706(4) 0.0592(8) 0.2491(9) 0.0342(16) Uiso 1.000000 GR . C24A C 1.5483(7) 0.5188(3) 0.0947(3) 0.0304(13) Uani 1.000000 . . H24A H 1.5840(7) 0.5643(3) 0.0976(3) 0.0365(15) Uiso 1.000000 R . C13B C 0.1869(6) 0.4867(3) 0.6143(3) 0.0260(11) Uani 1.000000 . . H13a H 0.258(4) 0.5041(13) 0.6435(9) 0.0391(17) Uiso 1.000000 GR . H13b H 0.241(4) 0.4736(6) 0.5711(10) 0.0391(17) Uiso 1.000000 GR . H13c H 0.1018(8) 0.5252(8) 0.6057(19) 0.0391(17) Uiso 1.000000 GR . C41B C 0.2420(5) 0.1448(3) 0.7654(2) 0.0174(10) Uani 1.000000 . . C16B C -0.0973(6) 0.2549(3) 0.6559(3) 0.0250(11) Uani 1.000000 . . H16a H -0.093(4) 0.2453(15) 0.6077(4) 0.0375(17) Uiso 1.000000 GR . H16b H -0.057(3) 0.2106(7) 0.6821(16) 0.0375(17) Uiso 1.000000 GR . H16c H -0.2037(11) 0.2700(9) 0.6715(18) 0.0375(17) Uiso 1.000000 GR . C32B C 0.5951(6) 0.0965(3) 0.7308(3) 0.0265(11) Uani 1.000000 . . H32B H 0.5435(6) 0.0934(3) 0.7742(3) 0.0318(14) Uiso 1.000000 R . C3A C 0.9327(6) 0.1482(3) 0.3286(3) 0.0258(11) Uani 1.000000 . . H3A H 0.9292(6) 0.0983(3) 0.3223(3) 0.0310(14) Uiso 1.000000 R . C33B C 0.7449(7) 0.0580(3) 0.7200(3) 0.0357(14) Uani 1.000000 . . H33B H 0.7924(7) 0.0291(3) 0.7561(3) 0.0428(17) Uiso 1.000000 R . C42B C 0.1334(6) 0.0944(3) 0.7724(3) 0.0195(10) Uani 1.000000 . . H42B H 0.0968(6) 0.0774(3) 0.7332(3) 0.0234(12) Uiso 1.000000 R . C31B C 0.5230(6) 0.1395(3) 0.6766(3) 0.0194(10) Uani 1.000000 . . C23B C 0.2330(8) 0.0202(3) 0.5579(3) 0.0348(14) Uani 1.000000 . . H23B H 0.2502(8) -0.0313(3) 0.5580(3) 0.0417(16) Uiso 1.000000 R . C14B C 0.1584(8) 0.4463(3) 0.7770(3) 0.0333(13) Uani 1.000000 . . H14a H 0.181(5) 0.4142(6) 0.8175(8) 0.050(2) Uiso 1.000000 GR . H14b H 0.250(3) 0.468(2) 0.7607(9) 0.050(2) Uiso 1.000000 GR . H14c H 0.075(2) 0.4846(15) 0.7884(16) 0.050(2) Uiso 1.000000 GR . C4B C 0.7075(7) 0.5005(3) 0.5879(3) 0.0349(14) Uani 1.000000 . . H4B H 0.7469(7) 0.5368(3) 0.5584(3) 0.0419(17) Uiso 1.000000 R . C5B C 0.7197(7) 0.5011(3) 0.6583(4) 0.0371(14) Uani 1.000000 . . H5B H 0.7715(7) 0.5361(3) 0.6766(4) 0.0446(17) Uiso 1.000000 R . C34B C 0.8221(6) 0.0631(3) 0.6558(4) 0.0363(15) Uani 1.000000 . . H34B H 0.9211(6) 0.0369(3) 0.6485(4) 0.0436(18) Uiso 1.000000 R . C43A C 1.6194(7) 0.1126(3) 0.0038(3) 0.0300(12) Uani 1.000000 . . H43A H 1.6493(7) 0.0628(3) 0.0165(3) 0.0360(15) Uiso 1.000000 R . C17A C 1.4063(6) 0.1169(3) 0.3437(3) 0.0238(11) Uani 1.000000 . . H17d H 1.311(2) 0.1390(5) 0.3660(16) 0.0357(16) Uiso 1.000000 GR . H17e H 1.384(4) 0.0798(11) 0.3144(4) 0.0357(16) Uiso 1.000000 GR . H17f H 1.4757(19) 0.0944(15) 0.3782(13) 0.0357(16) Uiso 1.000000 GR . O3 O 1.2081(7) 0.0413(3) 0.0817(3) 0.0568(14) Uani 1.000000 . . H3c H 1.174(9) 0.055(5) 0.121(2) 0.085(2) Uiso 1.000000 G . H3d H 1.290(6) 0.062(5) 0.073(4) 0.085(2) Uiso 1.000000 G . C15B C -0.0195(7) 0.3025(3) 0.8006(3) 0.0311(13) Uani 1.000000 . . H15a H -0.032(5) 0.2515(8) 0.7959(6) 0.047(2) Uiso 1.000000 GR . H15b H 0.055(2) 0.305(2) 0.8346(6) 0.047(2) Uiso 1.000000 GR . H15c H -0.118(2) 0.3293(15) 0.8152(11) 0.047(2) Uiso 1.000000 GR . O2BA O 0.4021(8) 0.2998(4) 0.5820(4) 0.0187(15) Uani 0.650000 . 2 O1B O 0.6037(7) 0.3117(3) 0.5103(3) 0.0309(14) Uani 0.650000 . 2 O1C O 0.6218(14) 0.3459(7) 0.7928(6) 0.036(3) Uani 0.350000 . 1 C7B C 0.549(3) 0.3451(11) 0.7383(10) 0.027(4) Uani 0.350000 . 1 O2C O 0.447(2) 0.3077(10) 0.7363(10) 0.024(5) Uiso 0.350000 . 1 C75B C 0.5250(12) 0.3304(6) 0.5625(5) 0.016(2) Uani 0.650000 . 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir1B 0.01422(10) 0.01284(10) 0.01483(9) -0.00233(7) -0.00143(7) -0.00177(7) Ir1A 0.01432(10) 0.01417(10) 0.01408(9) -0.00090(7) -0.00347(7) -0.00085(7) Se1A 0.0165(2) 0.0147(2) 0.0206(2) 0.00001(19) -0.00164(19) -0.00084(18) Se1B 0.0168(7) 0.0192(6) 0.0154(5) -0.0065(5) -0.0030(5) 0.0004(4) P1B 0.0125(5) 0.0143(6) 0.0167(5) -0.0007(4) -0.0035(4) -0.0012(4) P1A 0.0133(5) 0.0162(6) 0.0141(5) -0.0015(4) -0.0037(4) -0.0005(4) Se1C 0.0282(18) 0.0205(12) 0.0209(11) -0.0085(12) 0.0084(12) -0.0037(8) O1A 0.026(2) 0.0205(19) 0.043(2) -0.0037(16) -0.0094(17) -0.0055(16) O2A 0.0170(17) 0.0218(18) 0.0220(17) -0.0044(14) -0.0051(14) -0.0028(14) C45A 0.019(2) 0.033(3) 0.019(2) -0.008(2) -0.0029(19) -0.006(2) C10A 0.010(2) 0.023(2) 0.018(2) -0.0041(18) -0.0090(17) 0.0004(18) C45B 0.035(3) 0.029(3) 0.024(3) -0.007(2) -0.008(2) -0.006(2) C1B 0.021(3) 0.021(3) 0.022(2) 0.006(2) 0.003(2) 0.001(2) C11B 0.009(2) 0.021(2) 0.028(3) -0.0003(18) -0.0032(19) -0.004(2) C26A 0.023(3) 0.018(2) 0.024(2) -0.004(2) -0.008(2) 0.0006(19) C46B 0.021(3) 0.025(3) 0.025(3) -0.006(2) -0.008(2) -0.003(2) C8A 0.014(2) 0.022(2) 0.016(2) -0.0028(19) -0.0067(18) -0.0044(18) C2B 0.023(3) 0.022(3) 0.028(3) -0.003(2) -0.005(2) 0.003(2) C31A 0.017(2) 0.023(3) 0.016(2) -0.0024(19) -0.0011(18) -0.0035(19) C24B 0.032(3) 0.032(3) 0.023(3) -0.011(2) -0.001(2) -0.011(2) C21B 0.011(2) 0.019(2) 0.017(2) -0.0031(18) -0.0008(17) -0.0056(18) C8B 0.019(2) 0.013(2) 0.026(2) 0.0021(19) -0.002(2) -0.0005(19) C1A 0.013(2) 0.023(3) 0.020(2) -0.0008(19) -0.0055(18) -0.0005(19) C12A 0.017(2) 0.022(2) 0.012(2) 0.0020(19) -0.0059(18) 0.0076(18) C10B 0.012(2) 0.022(3) 0.024(2) 0.0044(19) 0.0054(19) -0.003(2) C33A 0.022(3) 0.047(4) 0.027(3) 0.004(3) -0.006(2) 0.006(3) C25B 0.017(2) 0.027(3) 0.017(2) -0.001(2) -0.0018(18) -0.0033(19) C23A 0.043(3) 0.017(3) 0.021(3) 0.003(2) -0.007(2) -0.002(2) C11A 0.014(2) 0.019(2) 0.017(2) 0.0039(18) -0.0044(18) 0.0015(18) C44A 0.018(3) 0.033(3) 0.026(3) -0.001(2) -0.007(2) -0.015(2) C25A 0.027(3) 0.028(3) 0.026(3) -0.011(2) -0.013(2) 0.004(2) C41A 0.013(2) 0.019(2) 0.017(2) -0.0021(18) -0.0017(17) -0.0028(18) C15A 0.019(2) 0.025(3) 0.022(2) -0.002(2) -0.003(2) 0.005(2) C35B 0.019(3) 0.031(3) 0.046(3) -0.004(2) -0.002(2) -0.021(3) C4A 0.021(3) 0.043(3) 0.025(3) -0.013(2) -0.006(2) 0.014(2) C35A 0.017(3) 0.050(4) 0.023(3) -0.010(2) 0.002(2) -0.011(2) C21A 0.021(2) 0.017(2) 0.015(2) 0.0004(19) -0.0071(18) 0.0003(18) C26B 0.011(2) 0.019(2) 0.023(2) -0.0007(18) 0.0008(18) -0.0038(19) C32A 0.019(3) 0.034(3) 0.019(2) -0.002(2) -0.005(2) 0.003(2) C43B 0.025(3) 0.029(3) 0.025(3) -0.009(2) 0.003(2) -0.002(2) C3B 0.043(3) 0.030(3) 0.022(3) -0.009(3) 0.006(2) 0.000(2) C6A 0.021(3) 0.026(3) 0.025(3) -0.000(2) -0.005(2) 0.000(2) C22A 0.036(3) 0.018(3) 0.016(2) 0.004(2) -0.000(2) 0.0004(19) C13A 0.026(3) 0.029(3) 0.020(2) -0.000(2) -0.004(2) -0.008(2) C42A 0.031(3) 0.020(3) 0.020(2) 0.000(2) -0.005(2) -0.0047(19) C17B 0.028(3) 0.025(3) 0.022(3) 0.001(2) -0.006(2) -0.000(2) C46A 0.017(2) 0.021(2) 0.018(2) -0.0034(19) -0.0038(18) 0.0005(19) C6B 0.052(4) 0.028(3) 0.028(3) 0.010(3) -0.014(3) -0.011(2) C44B 0.027(3) 0.031(3) 0.020(2) -0.003(2) 0.005(2) 0.002(2) C9A 0.021(2) 0.020(2) 0.018(2) -0.002(2) -0.0086(19) 0.0008(19) C14A 0.025(3) 0.016(2) 0.030(3) -0.005(2) -0.008(2) -0.001(2) C34A 0.014(2) 0.067(4) 0.015(2) -0.003(3) -0.0009(19) -0.001(3) C9B 0.019(2) 0.016(2) 0.027(3) 0.0043(19) 0.001(2) -0.008(2) C7A 0.024(3) 0.009(2) 0.028(3) -0.0025(19) -0.015(2) -0.0005(18) C2A 0.019(2) 0.023(3) 0.021(2) -0.001(2) -0.006(2) 0.003(2) C5A 0.015(2) 0.045(3) 0.024(3) 0.002(2) -0.004(2) 0.001(2) C36A 0.023(3) 0.036(3) 0.016(2) -0.002(2) -0.003(2) -0.005(2) C12B 0.017(2) 0.017(2) 0.021(2) 0.0082(19) -0.0057(19) -0.0023(18) C22B 0.032(3) 0.019(3) 0.022(3) -0.001(2) -0.004(2) -0.000(2) C36B 0.019(3) 0.025(3) 0.032(3) -0.003(2) -0.000(2) -0.005(2) C16A 0.027(3) 0.018(2) 0.023(2) 0.000(2) -0.002(2) 0.000(2) C24A 0.048(4) 0.021(3) 0.025(3) -0.012(3) -0.016(3) 0.003(2) C13B 0.027(3) 0.013(2) 0.038(3) -0.005(2) -0.005(2) 0.004(2) C41B 0.015(2) 0.017(2) 0.019(2) -0.0012(18) -0.0013(18) 0.0008(18) C16B 0.016(2) 0.024(3) 0.035(3) -0.001(2) 0.002(2) -0.006(2) C32B 0.023(3) 0.025(3) 0.032(3) -0.000(2) -0.010(2) 0.000(2) C3A 0.023(3) 0.027(3) 0.030(3) -0.010(2) -0.012(2) 0.007(2) C33B 0.032(3) 0.023(3) 0.054(4) 0.001(2) -0.024(3) -0.004(3) C42B 0.018(2) 0.017(2) 0.024(2) -0.0020(19) -0.0023(19) -0.0047(19) C31B 0.017(2) 0.013(2) 0.029(3) -0.0035(19) -0.003(2) -0.0052(19) C23B 0.051(4) 0.020(3) 0.035(3) -0.004(3) -0.003(3) -0.009(2) C14B 0.047(4) 0.026(3) 0.029(3) -0.002(3) -0.006(3) -0.012(2) C4B 0.032(3) 0.021(3) 0.052(4) -0.013(2) 0.014(3) -0.004(3) C5B 0.024(3) 0.031(3) 0.059(4) -0.005(2) -0.009(3) -0.018(3) C34B 0.014(3) 0.032(3) 0.066(4) 0.001(2) -0.007(3) -0.026(3) C43A 0.037(3) 0.024(3) 0.029(3) 0.003(2) -0.008(2) -0.007(2) C17A 0.025(3) 0.022(3) 0.023(3) -0.003(2) 0.001(2) 0.006(2) O3 0.068(4) 0.046(3) 0.060(3) -0.021(3) 0.017(3) -0.021(3) C15B 0.029(3) 0.033(3) 0.026(3) 0.005(2) 0.013(2) -0.000(2) O2BA 0.015(4) 0.021(4) 0.023(3) -0.013(3) 0.006(3) -0.003(3) O1B 0.031(3) 0.043(4) 0.022(3) -0.012(3) 0.006(2) -0.013(3) O1C 0.042(7) 0.041(7) 0.027(6) -0.014(6) -0.014(5) 0.007(5) C7B 0.028(11) 0.022(10) 0.024(9) 0.015(8) 0.004(9) 0.004(8) C75B 0.017(5) 0.022(5) 0.006(4) -0.003(5) 0.004(4) 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 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' 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' 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' O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 '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' P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600 68.16450 1.11489999294 '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' Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720 43.81630 2.84089994431 '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 -2 568805 2044.41 13 0 0 2 577360 2323.42 14 0 0 3 174453 1585 14 0 0 3 178220 1692.95 3 0 0 -3 178426 1418.58 13 0 0 4 40736.3 908.665 3 0 0 4 39401.2 880.402 14 0 0 -4 38750 779.464 13 0 0 -5 19369 639.875 13 0 0 5 19411 694.197 3 0 0 5 18516.2 699.438 14 0 0 6 3221.49 391.216 14 0 0 -6 2732.15 315.464 13 0 0 6 3292.63 365.021 3 0 0 7 280871 3094.68 14 0 0 -7 279868 2852.04 13 0 0 7 276434 2778.53 3 0 0 8 51809.5 1279.84 3 0 0 -8 51331.9 1083.45 2 0 0 8 52767.9 1477.69 14 0 0 -8 53945.9 1379.22 13 0 0 -9 267408 3288.15 13 0 0 -9 266689 2622.32 2 0 0 9 267848 3506.81 14 0 0 -10 22985.8 832.293 2 0 0 10 20983 908.365 3 0 0 10 22047 1113.17 14 0 0 -10 22429.3 1054.77 13 0 0 11 86158.2 2268.27 14 0 0 11 86470.8 1876.28 3 0 0 -11 88538.1 2200 13 0 0 -11 88817.1 1703.03 2 0 0 12 10952.8 726.512 3 0 0 -12 11632.5 891.071 13 0 0 12 11426.8 928.156 14 0 0 13 3774.07 640.807 14 0 0 13 4849.32 521.344 3 0 0 -13 5295.42 675.503 13 0 0 -14 1078.14 527.478 19 0 0 -14 1137.42 419.596 8 0 0 14 2986.87 1017.8 21 0 0 14 1769.86 517.646 14 0 0 -14 1870.95 493.841 13 0 0 -14 1818.1 508.7 1 0 0 -15 47076 2175.79 8 0 0 -15 45480.1 2026.36 13 0 0 -15 44976.9 2020.02 1 0 0 15 42642.7 2010.56 14 0 0 15 46898.5 2810.5 21 0 0 -15 50935 2308.1 19 0 0 -15 42735.1 1843.3 10 0 0 -16 13912 1259.15 8 0 0 -16 11896.4 1122.09 1 0 0 16 14207.8 1673.54 21 0 0 -16 12048 1037.12 10 0 0 -16 12882 1172.5 13 0 0 16 12471 1189.17 14 0 0 -16 13635.9 1288.98 19 0 0 -17 118476 3072.77 10 0 0 17 131275 4586.93 21 0 0 -17 131090 3870.5 8 0 0 -17 132072 3875.75 19 0 0 18 74657.7 3439.24 21 0 0 -18 71781.6 2900.77 19 0 0 -18 73076 2967.97 8 0 0 -19 23049.2 1723.04 8 0 0 -19 25101.4 1754.45 19 0 0 19 22503.4 1951.09 21 0 0 -20 9301.39 1098.12 19 0 0 -20 9491.88 1176.32 8 0 0 20 9962.89 1355.43 21 0 0 21 950.4 609.246 21 0 0 -21 739.505 463.451 19 0 0 -21 238.273 539.445 8 0 0 -22 3636.85 759.767 8 0 0 22 4420.34 840.228 21 0 0 -22 3303.19 682.59 19 0 0 23 940.646 467.785 21 0 0 -23 885.904 370.543 19 0 0 -23 1123.7 462.682 8 0 0 -24 18390.2 1127.71 8 0 -1 23 -591.731 474.669 21 0 1 -23 -64.0231 418.76 8 0 1 -23 5.76628 359.153 19 0 1 -22 10816.6 1006.65 19 0 1 -22 11714.2 1144.29 8 0 -1 22 12960.1 1239.34 21 0 -1 21 12284.4 1368.41 21 0 1 -21 13462.4 1194.51 19 0 1 -21 13040.8 1298.53 8 0 -1 20 40279.8 2522.32 21 0 1 -20 39480.2 2177.87 8 0 1 -20 42578.6 2182.47 19 0 1 -19 37606.7 2162.95 8 0 1 -19 32393 1607.52 10 0 1 -19 37492.4 2117.47 19 0 -1 19 35994.1 2513.96 21 0 -1 18 693.4 905.075 21 0 1 -18 779.595 509.91 8 0 1 -18 -308.634 386.932 10 0 1 -18 1465.92 638.308 19 0 1 -17 258.218 564.707 19 0 1 -17 827.86 378.321 10 0 -1 17 1009.96 911.591 21 0 1 -17 1263.1 598.747 8 0 1 -16 17109.1 1293.82 10 0 -1 16 17248.3 1395.63 14 0 -1 16 20192.4 2058.9 21 0 1 -16 17526.2 1355.55 1 0 1 -16 19283 1505.98 19 0 1 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769.923 18 3 17 6 5599.18 761.574 12 3 17 7 1683 563.124 18 3 17 7 1339.35 540.358 12 3 17 8 8087.75 783.049 5 3 17 8 6959.78 828.089 18 3 17 8 7098.35 824.543 12 3 17 9 78723.1 2203.89 5 3 17 9 71004 2293.49 18 3 17 9 72008.5 2295.82 12 3 17 10 9624.95 796.572 5 3 17 10 9167.83 847.019 18 3 17 10 9951.22 853.348 12 3 17 11 48564.3 1687.35 5 3 17 11 48368.1 1721.45 18 3 17 11 47248.1 1669.11 12 3 17 12 25274.2 1201.44 5 3 17 12 25181.3 1168.27 18 3 17 13 19403.2 1022.24 5 3 17 14 14880.3 853.771 5 3 17 15 2595.45 408.438 5 3 17 16 4456.19 425.436 5 3 18 -12 2504.35 343.934 4 3 18 -11 19793.6 920.559 4 3 18 -10 25792.6 1127.77 4 3 18 -9 9620.93 762.365 4 3 18 -8 6810.48 692.315 4 3 18 -7 196.204 356.12 4 3 18 -6 -242.965 351.892 4 3 18 -5 757.714 388.561 4 3 18 -4 29122.5 1419.36 4 3 18 -3 9977.32 886.584 4 3 18 -2 107774 2693.59 4 3 18 -1 33447.8 1519.36 4 3 18 0 69443.9 2583.46 18 3 18 0 57886.9 1964.34 4 3 18 1 22760.5 1587.77 18 3 18 1 19034.2 1147.81 4 3 18 1 20182 1382.75 12 3 18 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14915.3 690.779 4 7 18 -2 796.392 245.652 4 7 18 -1 5602.75 486.432 4 7 18 0 16278 796.183 4 7 18 1 30551.2 1085.41 4 7 18 2 27772.3 1027.96 4 7 18 3 28281.4 1035.15 4 7 18 4 40597.5 1206.37 4 7 18 5 20371.7 841.962 4 7 18 6 42643.2 1135.4 4 7 18 7 4628.71 398.344 4 7 19 0 14587.8 637.08 4 7 19 1 43280.5 1077.63 4 7 19 2 7793.37 484.322 4 7 19 3 5069.66 394.015 4 8 -12 -4 9306.12 708.75 20 8 -12 -3 27087.5 1191.42 20 -8 12 3 29455.5 991.794 6 -8 12 2 1936.5 353.186 6 8 -12 -2 2113.14 424.242 20 8 -12 -1 3362.8 503.839 20 -8 12 1 3240.35 404.628 6 8 -12 0 2755.22 391.834 11 8 -12 0 3109.08 483.866 20 -8 12 0 3327.81 416.349 6 8 -12 1 1811.01 334.562 11 8 -12 1 1688.64 370.019 20 -8 12 -1 2682.33 384.158 6 8 -12 2 60545.8 1506.64 11 -8 12 -2 57956.3 1343.31 6 8 -12 3 1833.39 370.252 11 8 -12 4 111927 2010.25 11 8 -11 -7 74444.5 1891.1 20 -8 11 6 2388.97 399.11 6 8 -11 -6 3098.62 513.713 20 8 -11 -5 4874.85 644.321 20 -8 11 5 4137.5 475.612 6 -8 11 4 3186.29 454.047 6 8 -11 -4 2659.3 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542.11 6 8 -10 -4 2616.73 450.499 11 8 -10 -4 3262.98 684.893 20 8 -10 -3 58406.7 1822.82 11 8 -10 -3 56827.6 2279.29 20 -8 10 3 56227.6 1751.07 6 8 -10 -2 23740.4 1238.86 11 8 -10 -2 22223.7 1495.07 20 -8 10 2 21875.4 1133.61 6 -8 10 1 2723.24 497.136 6 8 -10 -1 3049.41 573.562 11 8 -10 -1 3434.97 717.313 20 -8 10 0 2114.15 486.681 6 8 -10 0 2993.55 561.646 11 8 -10 0 2556.36 635.422 20 8 -10 1 10406.2 916.618 11 -8 10 -1 9335.8 761.486 6 8 -10 2 14376 1056.6 11 -8 10 -2 11781.8 1113.38 16 -8 10 -2 12487 837.496 6 -8 10 -3 7326.27 900.312 16 -8 10 -3 5806.88 622.05 6 -8 10 -4 60982.1 2134.21 16 -8 10 -4 66977.8 1776.53 6 8 -10 5 6699.05 760.919 11 -8 10 -5 5624.03 571.171 6 -8 10 -6 53819.2 1448.17 6 -8 10 -7 691.507 240.469 6 8 -10 9 5772.32 549.132 11 8 -9 -10 9220.46 724.485 20 8 -9 -9 12108.5 910.699 20 -8 9 9 12350.6 738.976 6 8 -9 -8 7959.91 854.351 20 -8 9 8 7839.18 658.405 6 8 -9 -7 58866.8 2237.76 20 -8 9 7 53778.3 1676.31 6 8 -9 -7 58266.9 1595.9 11 8 -9 -6 3689.34 544.507 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8672.61 1011.27 17 -10 1 -8 5764.9 827.119 16 10 -1 9 4778.12 741.623 17 10 0 -7 806.286 339.093 11 10 0 -6 17317.2 1002.6 11 10 0 -5 926.672 413.859 11 -10 0 4 11636.3 937.042 21 10 0 -4 12633.3 902.989 11 10 0 -3 6117.3 677.944 11 10 0 -2 2062.46 496.691 11 -10 0 2 2271.71 719.552 16 10 0 -1 197.575 369.454 11 -10 0 1 329.628 567.042 7 -10 0 0 11482.5 1361.42 16 -10 0 0 10550.6 1021.9 7 10 0 0 10079.9 804.968 11 10 0 1 16695.3 1572.12 17 -10 0 -1 14368.4 1480.35 16 -10 0 -1 13906.7 1131.27 7 10 0 1 13570.1 901.232 11 -10 0 -2 17349.6 1562.73 16 -10 0 -2 14455.5 1110.31 7 10 0 2 15379.7 929.279 11 10 0 3 13881.9 1381.52 17 -10 0 -3 13825 1438.34 16 -10 0 -3 12576.2 1021.63 7 10 0 4 390.455 624.368 17 -10 0 -4 -63.5753 678.793 16 -10 0 -4 -342.947 412.552 7 10 0 5 11489.9 1238.96 17 -10 0 -5 11144 1197.56 16 -10 0 -5 10275.6 830.462 7 10 0 6 1247.11 593.972 17 -10 0 -6 1740.01 713.901 16 -10 0 -6 594.306 411.423 7 10 0 7 2194.09 621.537 17 -10 0 -7 1834.19 673.801 16 10 0 8 6343.37 887.181 17 -10 0 -8 6306.75 877.324 16 10 0 9 26213.6 1512.69 17 -10 0 -9 27951.7 1455.49 16 10 1 -7 14.0746 335.316 11 10 1 -6 5044.58 591.302 11 10 1 -5 757.594 363.017 11 -10 -1 5 1160.64 483.785 21 10 1 -4 1869.27 463.434 11 -10 -1 4 2177.39 584.841 21 10 1 -3 1464.37 442.208 11 -10 -1 2 23459.1 1526.96 7 10 1 -2 25499.8 1205.95 11 10 1 -1 710.229 345.872 11 -10 -1 1 254.059 663.705 16 -10 -1 1 1345.93 644.817 7 -10 -1 0 31262 2143.36 16 -10 -1 0 29468.5 1660.17 7 10 1 0 29754.4 1261.91 11 10 1 1 310.552 291.275 11 10 1 1 1482.25 694.518 17 -10 -1 -1 -69.0756 882.147 16 -10 -1 -1 135.183 528.934 7 10 1 2 9759.94 1270.42 17 -10 -1 -2 8575.74 1302.97 16 -10 -1 -2 8413.84 965.009 7 10 1 3 2864.75 770.581 17 -10 -1 -3 2757.08 900.107 16 -10 -1 -3 2193.39 605.365 7 10 1 4 470.811 601.256 17 -10 -1 -4 682.386 731.521 16 -10 -1 -4 436.927 481.419 7 10 1 5 9536.21 1151.24 17 -10 -1 -5 11923.6 1299.22 16 -10 -1 -5 10207.2 919.215 7 10 1 6 292.757 524.74 17 -10 -1 -6 1157.26 662.194 16 -10 -1 -6 1205.12 464.659 7 10 1 7 47975.5 2187.26 17 -10 -1 -7 48863.2 2198.47 16 -10 -1 -7 45410.5 1541.01 7 10 1 8 633.132 447.334 17 -10 -1 -8 601.975 573.894 16 10 1 9 39620.8 1846.91 17 -10 -1 -9 43112.4 1849.94 16 10 1 10 1090.48 461.107 17 -10 -1 -10 116.676 412.997 16 10 2 -7 4723.82 529.998 11 -10 -2 6 20850.3 1262.15 21 10 2 -6 21662.6 1063.67 11 -10 -2 5 12293.5 1127.02 21 10 2 -5 12002.8 838.139 11 -10 -2 4 24044.9 1615.4 21 10 2 -4 23260.9 1132.11 11 10 2 -3 849.744 375.038 11 -10 -2 2 32865.2 1874.44 7 10 2 -2 32151.8 1308.43 11 10 2 -1 195.261 319.88 11 -10 -2 1 108.226 633.178 7 10 2 0 1191.69 393.899 11 -10 -2 0 -87.3521 886.121 16 -10 -2 0 910.202 617.641 7 10 2 1 5387.98 1034.43 17 -10 -2 -1 7062.21 1233.34 16 -10 -2 -1 5716.82 917.029 7 10 2 2 28257.5 1983.69 17 -10 -2 -2 31015.5 2160.74 16 -10 -2 -2 28111.9 1642.35 7 10 2 3 10916.4 1263.37 17 -10 -2 -3 9497.43 1341.86 16 -10 -2 -3 9389.24 995.313 7 10 2 4 17232.8 1475.41 17 -10 -2 -4 17259.6 1577.41 16 -10 -2 -4 15558.7 1194.78 7 10 2 5 18882.8 1498.12 17 -10 -2 -5 20785.6 1660.5 16 -10 -2 -5 17899.2 1211.47 7 10 2 6 8574.05 1043.7 17 -10 -2 -6 11050 1235.33 16 -10 -2 -6 9951.56 909.354 7 10 2 7 18396.4 1378.15 17 -10 -2 -7 20614 1518.23 16 -10 -2 -7 17950.7 1092.98 7 10 2 8 5962.13 866.51 17 -10 -2 -8 7858.61 1004.15 16 -10 -2 -8 6344.79 657.35 7 10 2 9 3554.13 686.819 17 -10 -2 -9 2494.37 640.194 16 10 2 10 4937.13 719.456 17 -10 -2 -10 5365.66 762.179 16 10 3 -7 4967.19 544.034 11 -10 -3 6 13649.8 1149.89 21 10 3 -6 13722.8 833.849 11 10 3 -5 2485.05 426.742 11 -10 -3 5 3215.31 730.254 21 10 3 -4 1847.05 429.883 11 -10 -3 3 5061.07 927.457 7 10 3 -3 5956.4 612.118 11 -10 -3 2 13971.2 1337.6 7 10 3 -2 13012.7 829.28 11 -10 -3 1 4194.67 921.617 7 10 3 -1 4272.44 530.394 11 -10 -3 0 94986.3 3687 16 -10 -3 0 90113.7 3019.1 7 10 3 1 -2.19924 683.465 17 -10 -3 -1 525.061 943.143 16 -10 -3 -1 229.476 603.8 7 10 3 2 73224.5 3055.51 17 -10 -3 -2 73861 3230.18 16 -10 -3 -2 71444.6 2608.07 7 10 3 3 550.988 591.734 17 -10 -3 -3 239.891 851.125 16 -10 -3 -3 23.0132 610.664 7 10 3 4 2705.27 766.913 17 -10 -3 -4 2957.1 956.322 16 -10 -3 -4 2955.93 731.021 7 10 3 5 3485.59 745.844 17 -10 -3 -5 3245.67 864.655 16 -10 -3 -5 3252.04 692.588 7 10 3 6 1159.73 616.019 17 -10 -3 -6 2670.03 794.126 16 -10 -3 -6 1940.48 578.389 7 10 3 7 43516.5 2070.35 17 -10 -3 -7 47337.1 2264.98 16 -10 -3 -7 42263.8 1697.07 7 10 3 8 7457.37 914.336 17 -10 -3 -8 8944.92 1029.92 16 -10 -3 -8 7738.27 766.047 7 10 3 9 100443 2844.72 17 -10 -3 -9 105743 3037.46 16 10 3 10 1030.84 423.629 17 -10 -3 -10 2454.89 604.777 16 -10 -4 7 2882.95 596.042 21 10 4 -6 14875 1007.23 10 10 4 -6 15977.3 846.187 11 -10 -4 5 35613.8 1936.4 21 10 4 -5 26104 1096.14 11 -10 -4 4 31658.6 1949.81 21 10 4 -4 25768 1088.53 11 -10 -4 3 20631.2 1592.85 7 10 4 -3 18025.3 915.574 11 10 4 -2 81.7668 137.187 11 -10 -4 2 42786.1 2241.63 7 -10 -4 1 7313.78 1092.75 7 -10 -4 0 20350 1598.37 7 -10 -4 -1 2037.96 1028.43 16 -10 -4 -1 3388.21 895.143 7 10 4 2 17805.3 1551.47 17 -10 -4 -2 19208.7 1889.36 16 -10 -4 -2 18629.8 1492.5 7 10 4 3 10191.5 1253.03 17 -10 -4 -3 10635.9 1450.26 16 -10 -4 -3 12118 1217.25 7 10 4 4 56302.8 2502.03 17 -10 -4 -4 61389.7 2890.5 16 -10 -4 -4 57010.7 2339.62 7 10 4 5 21705.1 1574.74 17 -10 -4 -5 22874.9 1799.1 16 -10 -4 -5 22255.5 1466.93 7 10 4 6 31454.7 1805.19 17 -10 -4 -6 33356.9 2065.68 16 -10 -4 -6 31000.1 1625.54 7 10 4 7 36122.2 1874.89 17 -10 -4 -7 36266.2 2074.7 16 -10 -4 -7 35655.1 1663.35 7 10 4 8 7413.76 916.013 17 -10 -4 -8 7861.24 1107.09 16 -10 -4 -8 7878.47 833.436 7 10 4 9 2545.53 571.22 17 -10 -4 -9 2429.7 753.866 16 -10 -4 -9 2568.72 537.178 7 10 4 10 2268.25 524.285 17 -10 -4 -10 4723.71 769.968 16 -10 -5 7 46304.2 1750.65 21 -10 -5 6 19087.4 1307.56 21 10 5 -6 14475.8 943.889 10 -10 -5 5 21925 1508.59 21 10 5 -4 -304.037 126.692 11 -10 -5 4 3151.44 788.541 21 -10 -5 3 291.092 649.823 7 -10 -5 2 4322.62 999.573 7 -10 -5 1 2019.09 899.818 7 -10 -5 0 80873.8 3074.63 7 -10 -5 -1 4273.51 984.141 7 10 5 2 87806.7 3286.82 17 -10 -5 -2 87328.3 3103.57 7 10 5 3 912.436 598.967 17 -10 -5 -3 1646.56 887.721 16 -10 -5 -3 1059.39 725.191 7 10 5 4 18409.8 1525.02 17 -10 -5 -4 22354.5 1929.79 16 -10 -5 -4 19645.2 1512.83 7 10 5 5 1210.24 626.79 17 -10 -5 -5 1463.19 846.767 16 -10 -5 -5 1406.9 676.964 7 10 5 6 1014.22 530.635 17 -10 -5 -6 2078.36 878.53 16 -10 -5 -6 945.733 637.536 7 10 5 7 13999.3 1195 17 -10 -5 -7 14234.7 1480.75 16 -10 -5 -7 12635 1116.87 7 10 5 8 17924 1282.35 17 -10 -5 -8 17189.5 1506.67 16 -10 -5 -8 18000.9 1220.17 7 10 5 9 50505 1977.88 17 -10 -5 -9 52834 2356.78 16 -10 -5 -9 49719 1785.34 7 -10 -5 -10 18609.9 1433.1 16 -10 -6 6 9065.52 898.983 21 10 6 -6 7186.17 660.957 10 -10 -6 5 34848.3 1726.06 21 -10 -6 4 24689.2 1597.47 21 -10 -6 3 45090.2 2074.96 7 -10 -6 2 37282.7 2023.09 7 -10 -6 1 12895.2 1354.36 7 -10 -6 0 26380.9 1889.02 7 -10 -6 -1 9022.35 1274.26 7 -10 -6 -2 1672.46 869.345 7 -10 -6 -3 745.28 735.952 16 -10 -6 -3 1126.11 869.423 7 10 6 4 30589.7 1876.13 17 -10 -6 -4 30989.3 1937.01 7 10 6 5 4458.92 841.884 17 -10 -6 -5 6427.7 1150.77 16 -10 -6 -5 5598.26 1001.86 7 10 6 5 4463.06 679.209 4 10 6 6 28562.1 1701.13 17 -10 -6 -6 34945.2 2217.74 16 -10 -6 -6 31515.1 1834.26 7 10 6 6 31399 1421.65 4 10 6 7 22982.9 1488.8 17 -10 -6 -7 24972.9 1933.24 16 -10 -6 -7 25720.5 1580.45 7 10 6 8 13692.7 1149.72 17 -10 -6 -8 13593.2 1475.53 16 -10 -6 -8 14000 1162.97 7 10 6 9 16298.5 1116.63 17 -10 -6 -9 16430.5 1424.12 16 -10 -6 -9 17887.2 1202.77 7 -10 -7 6 8130.05 787.324 21 10 7 -6 7511.63 610.81 10 -10 -7 5 39070 1686.94 21 10 7 -5 30011.9 1257.92 10 -10 -7 4 6570.58 867.315 21 -10 -7 3 3234.97 679.437 21 -10 -7 3 3182.46 646.748 7 -10 -7 2 970.549 577.617 7 -10 -7 1 567.011 628.21 7 -10 -7 0 21323.2 1559.68 7 -10 -7 -1 2512.81 856.594 7 -10 -7 -2 53878.3 2540.45 7 -10 -7 -3 837.517 745.091 7 -10 -7 -4 20915.5 1712.85 7 10 7 4 20340.3 1106.1 4 -10 -7 -5 3870.03 823.42 16 -10 -7 -5 2768.77 877.958 7 10 7 5 3009.48 563.002 4 -10 -7 -6 236.809 748.075 16 -10 -7 -6 210.039 578.167 7 10 7 6 74.3578 398.57 4 -10 -7 -7 1982.19 793.757 16 -10 -7 -7 2782.53 778.487 7 10 7 7 2806.96 509.852 4 -10 -7 -8 18503.7 1438.63 16 -10 -7 -8 19103.6 1372.17 7 10 7 8 18067.8 989.12 4 -10 -7 -9 3358.75 689.013 7 -10 -8 5 2863.44 502.13 21 10 8 -5 1032.32 308.24 10 -10 -8 4 6451.37 720.064 21 10 8 -4 3738.68 484.409 10 -10 -8 3 24725.9 1403.93 21 -10 -8 2 6921.81 778.153 7 -10 -8 1 25509.1 1476.88 7 -10 -8 0 26628.2 1572.08 7 -10 -8 -1 13414.2 1222.14 7 -10 -8 -2 4397.38 851.191 7 -10 -8 -3 708.351 655.209 7 -10 -8 -4 16938.6 1395.01 7 10 8 4 15338.3 910.194 4 -10 -8 -5 1130.83 603.511 7 10 8 5 204.649 315.02 4 -10 -8 -6 17045.2 1358.51 7 10 8 6 17582.4 986.295 4 -10 -8 -7 1277.17 535.779 7 10 8 7 1619.35 396.488 4 -10 -8 -8 12226 1100.31 7 10 8 8 12013.8 789.488 4 10 9 -4 -650.878 272.82 10 -10 -9 3 23183.6 1205.23 21 10 9 -3 18295.1 931.532 10 -10 -9 2 1475.09 487.717 21 -10 -9 0 716.762 456.109 7 -10 -9 -1 2158.15 607.078 7 -10 -9 -2 16206.5 1192.09 7 -10 -9 -3 2062.62 594.216 7 -10 -9 -4 18535.1 1278.48 7 10 9 4 19375.1 906.005 4 -10 -9 -5 463.357 505.34 7 10 9 5 806.074 298.921 4 -10 -9 -6 1043.11 490.832 7 10 9 6 -156.66 284.037 4 -10 -9 -7 5385.23 737.992 7 -10 -9 -8 434.411 385.857 7 -10 -10 -2 8469.5 803.053 7 -10 -10 -3 954.323 428.224 7 -10 -10 -4 5260.24 696.773 7 -10 -10 -5 5204.15 683.236 7 -10 -10 -6 20720.5 1149.36 7 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 11 3 0.0236 -2 -3 -12 0.0396 0 -12 1 0.0067 -5 -3 1 0.1346 0 -12 -2 0.0149 1 12 2 0.0112 1 -11 1 0.0295 6 2 -1 0.1125 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1B Ir1B Se1B 88.93(4) . . ? Se1C Ir1B Se1B 80.30(6) . . ? Se1C Ir1B P1B 93.59(6) . . ? C11B Ir1B Se1B 149.74(13) . . ? C11B Ir1B P1B 98.63(13) . . ? C11B Ir1B Se1C 127.91(14) . . ? C8B Ir1B Se1B 109.14(14) . . ? C8B Ir1B P1B 161.40(14) . . ? C8B Ir1B Se1C 93.81(14) . . ? C8B Ir1B C11B 63.54(18) . . ? C10B Ir1B Se1B 111.56(14) . . ? C10B Ir1B P1B 106.18(13) . . ? C10B Ir1B Se1C 156.75(14) . . ? C10B Ir1B C11B 38.20(18) . . ? C10B Ir1B C8B 63.73(18) . . ? C9B Ir1B Se1B 92.81(14) . . ? C9B Ir1B P1B 140.98(14) . . ? C9B Ir1B Se1C 125.13(14) . . ? C9B Ir1B C11B 63.15(18) . . ? C9B Ir1B C8B 37.46(18) . . ? C9B Ir1B C10B 37.99(19) . . ? C12B Ir1B Se1B 147.27(13) . . ? C12B Ir1B P1B 123.79(13) . . ? C12B Ir1B Se1C 95.42(14) . . ? C12B Ir1B C11B 37.50(18) . . ? C12B Ir1B C8B 38.38(18) . . ? C12B Ir1B C10B 63.55(18) . . ? C12B Ir1B C9B 63.05(18) . . ? O2BA Ir1B Se1B 88.9(2) . . ? O2BA Ir1B P1B 83.88(19) . . ? O2BA Ir1B Se1C 13.07(18) . . ? O2BA Ir1B C11B 121.0(2) . . ? O2BA Ir1B C8B 100.4(2) . . ? O2BA Ir1B C10B 157.0(2) . . ? O2BA Ir1B C9B 135.1(2) . . ? O2BA Ir1B C12B 93.6(2) . . ? O2C Ir1B Se1B 7.4(5) . . ? O2C Ir1B P1B 83.2(5) . . ? O2C Ir1B Se1C 85.4(5) . . ? O2C Ir1B C11B 146.1(5) . . ? O2C Ir1B C8B 114.4(5) . . ? O2C Ir1B C10B 108.6(5) . . ? O2C Ir1B C9B 94.3(5) . . ? O2C Ir1B C12B 152.8(5) . . ? O2C Ir1B O2BA 92.9(5) . . ? P1A Ir1A Se1A 87.32(3) . . ? O2A Ir1A Se1A 86.05(9) . . ? O2A Ir1A P1A 90.34(9) . . ? C10A Ir1A Se1A 141.57(13) . . ? C10A Ir1A P1A 97.14(12) . . ? C10A Ir1A O2A 131.84(16) . . ? C8A Ir1A Se1A 92.74(12) . . ? C8A Ir1A P1A 146.37(13) . . ? C8A Ir1A O2A 123.24(15) . . ? C8A Ir1A C10A 63.18(17) . . ? C12A Ir1A Se1A 115.88(12) . . ? C12A Ir1A P1A 156.55(12) . . ? C12A Ir1A O2A 94.38(16) . . ? C12A Ir1A C10A 62.97(17) . . ? C12A Ir1A C8A 37.09(18) . . ? C11A Ir1A Se1A 153.34(12) . . ? C11A Ir1A P1A 118.80(12) . . ? C11A Ir1A O2A 98.22(16) . . ? C11A Ir1A C10A 37.68(18) . . ? C11A Ir1A C8A 62.85(17) . . ? C11A Ir1A C12A 37.78(17) . . ? C9A Ir1A Se1A 103.83(13) . . ? C9A Ir1A P1A 109.14(13) . . ? C9A Ir1A O2A 158.30(15) . . ? C9A Ir1A C10A 38.76(18) . . ? C9A Ir1A C8A 38.44(17) . . ? C9A Ir1A C12A 63.95(18) . . ? C9A Ir1A C11A 64.42(18) . . ? C1A Se1A Ir1A 98.12(14) . . ? C1B Se1B Ir1B 99.56(16) . . ? C21B P1B Ir1B 114.04(16) . . ? C41B P1B Ir1B 111.22(16) . . ? C41B P1B C21B 108.2(2) . . ? C31B P1B Ir1B 120.42(16) . . ? C31B P1B C21B 97.4(2) . . ? C31B P1B C41B 104.1(2) . . ? C31A P1A Ir1A 121.28(16) . . ? C41A P1A Ir1A 115.35(16) . . ? C41A P1A C31A 98.4(2) . . ? C21A P1A Ir1A 109.82(15) . . ? C21A P1A C31A 103.6(2) . . ? C21A P1A C41A 106.8(2) . . ? C2B Se1C Ir1B 102.62(18) . . ? C7A O2A Ir1A 131.3(3) . . ? C44A C45A H45A 119.8(3) . . ? C46A C45A H45A 119.8(3) . . ? C46A C45A C44A 120.4(5) . . ? C11A C10A Ir1A 71.1(3) . . ? C15A C10A Ir1A 129.1(3) . . ? C15A C10A C11A 125.9(4) . . ? C9A C10A Ir1A 68.6(3) . . ? C9A C10A C11A 108.0(4) . . ? C9A C10A C15A 126.0(4) . . ? C46B C45B H45B 120.4(3) . . ? C44B C45B H45B 120.4(3) . . ? C44B C45B C46B 119.2(5) . . ? C2B C1B Se1B 119.3(4) . . ? C6B C1B Se1B 121.5(4) . . ? C6B C1B C2B 119.2(5) . . ? C7B C1B Se1B 20.2(10) . . ? C7B C1B C2B 137.0(10) . . ? C7B C1B C6B 102.9(10) . . ? C10B C11B Ir1B 69.7(3) . . ? C12B C11B Ir1B 70.8(3) . . ? C12B C11B C10B 107.7(4) . . ? C16B C11B Ir1B 129.5(3) . . ? C16B C11B C10B 124.1(5) . . ? C16B C11B C12B 127.9(5) . . ? C25A C26A H26A 119.3(3) . . ? C21A C26A H26A 119.3(3) . . ? C21A C26A C25A 121.4(5) . . ? H46B C46B C45B 119.1(3) . . ? C41B C46B C45B 121.9(5) . . ? C41B C46B H46B 119.1(3) . . ? C12A C8A Ir1A 70.9(3) . . ? C13A C8A Ir1A 128.0(3) . . ? C13A C8A C12A 126.6(4) . . ? C9A C8A Ir1A 68.0(3) . . ? C9A C8A C12A 108.1(4) . . ? C9A C8A C13A 125.3(4) . . ? C1B C2B Se1C 117.1(4) . . ? C3B C2B Se1C 123.8(4) . . ? C3B C2B C1B 118.7(5) . . ? C75B C2B Se1C 19.1(4) . . ? C75B C2B C1B 128.9(6) . . ? C75B C2B C3B 111.7(6) . . ? C32A C31A P1A 122.8(4) . . ? C36A C31A P1A 117.9(4) . . ? C36A C31A C32A 118.8(5) . . ? C25B C24B H24B 120.0(3) . . ? C23B C24B H24B 120.0(3) . . ? C23B C24B C25B 120.0(5) . . ? C26B C21B P1B 119.3(4) . . ? C22B C21B P1B 121.6(4) . . ? C22B C21B C26B 118.7(4) . . ? C9B C8B Ir1B 71.5(3) . . ? C12B C8B Ir1B 71.0(3) . . ? C12B C8B C9B 107.4(4) . . ? C13B C8B Ir1B 127.3(3) . . ? C13B C8B C9B 127.3(5) . . ? C13B C8B C12B 125.1(5) . . ? C6A C1A Se1A 115.7(4) . . ? C2A C1A Se1A 124.8(4) . . ? C2A C1A C6A 119.4(5) . . ? C8A C12A Ir1A 72.0(3) . . ? C11A C12A Ir1A 70.7(2) . . ? C11A C12A C8A 108.7(4) . . ? C17A C12A Ir1A 125.8(3) . . ? C17A C12A C8A 126.1(4) . . ? C17A C12A C11A 125.1(5) . . ? C11B C10B Ir1B 72.1(3) . . ? C9B C10B Ir1B 71.7(3) . . ? C9B C10B C11B 107.5(4) . . ? C15B C10B Ir1B 130.5(4) . . ? C15B C10B C11B 124.7(5) . . ? C15B C10B C9B 126.8(5) . . ? C32A C33A H33A 119.9(4) . . ? C34A C33A H33A 119.9(3) . . ? C34A C33A C32A 120.3(5) . . ? H25B C25B C24B 120.0(3) . . ? C26B C25B C24B 120.1(5) . . ? C26B C25B H25B 120.0(3) . . ? C22A C23A H23A 119.6(3) . . ? C24A C23A H23A 119.6(3) . . ? C24A C23A C22A 120.9(5) . . ? C10A C11A Ir1A 71.2(3) . . ? C12A C11A Ir1A 71.5(2) . . ? C12A C11A C10A 107.9(4) . . ? C16A C11A Ir1A 129.6(3) . . ? C16A C11A C10A 126.8(4) . . ? C16A C11A C12A 124.6(4) . . ? H44A C44A C45A 120.1(3) . . ? C43A C44A C45A 119.7(5) . . ? C43A C44A H44A 120.1(3) . . ? H25A C25A C26A 120.5(3) . . ? C24A C25A C26A 119.0(5) . . ? C24A C25A H25A 120.5(3) . . ? C42A C41A P1A 118.2(4) . . ? C46A C41A P1A 122.5(4) . . ? C46A C41A C42A 119.1(4) . . ? H15d C15A C10A 109.5 . . ? H15e C15A C10A 109.5 . . ? H15e C15A H15d 109.5 . . ? H15f C15A C10A 109.5 . . ? H15f C15A H15d 109.5 . . ? H15f C15A H15e 109.5 . . ? C36B C35B H35B 119.9(4) . . ? C34B C35B H35B 119.9(3) . . ? C34B C35B C36B 120.2(6) . . ? C5A C4A H4A 119.9(3) . . ? C3A C4A H4A 119.9(3) . . ? C3A C4A C5A 120.3(5) . . ? C34A C35A H35A 120.0(3) . . ? C36A C35A H35A 120.0(4) . . ? C36A C35A C34A 120.0(5) . . ? C26A C21A P1A 122.8(4) . . ? C22A C21A P1A 118.2(4) . . ? C22A C21A C26A 118.7(5) . . ? C25B C26B C21B 120.7(5) . . ? H26B C26B C21B 119.7(3) . . ? H26B C26B C25B 119.7(3) . . ? C33A C32A C31A 120.5(5) . . ? H32A C32A C31A 119.8(3) . . ? H32A C32A C33A 119.8(4) . . ? C44B C43B H43B 119.8(3) . . ? C42B C43B H43B 119.8(3) . . ? C42B C43B C44B 120.4(5) . . ? H3B C3B C2B 119.3(3) . . ? C4B C3B C2B 121.4(5) . . ? C4B C3B H3B 119.3(3) . . ? H6A C6A C1A 119.3(3) . . ? C5A C6A C1A 121.3(5) . . ? C5A C6A H6A 119.3(3) . . ? C21A C22A C23A 119.6(5) . . ? H22A C22A C23A 120.2(3) . . ? H22A C22A C21A 120.2(3) . . ? H13d C13A C8A 109.5 . . ? H13e C13A C8A 109.5 . . ? H13e C13A H13d 109.5 . . ? H13f C13A C8A 109.5 . . ? H13f C13A H13d 109.5 . . ? H13f C13A H13e 109.5 . . ? H42A C42A C41A 119.8(3) . . ? C43A C42A C41A 120.4(5) . . ? C43A C42A H42A 119.8(3) . . ? H17b C17B H17a 109.5 . . ? H17c C17B H17a 109.5 . . ? H17c C17B H17b 109.5 . . ? C12B C17B H17a 109.5 . . ? C12B C17B H17b 109.5 . . ? C12B C17B H17c 109.5 . . ? C41A C46A C45A 120.2(5) . . ? H46A C46A C45A 119.9(3) . . ? H46A C46A C41A 119.9(3) . . ? H6B C6B C1B 119.1(3) . . ? C5B C6B C1B 121.8(5) . . ? C5B C6B H6B 119.1(4) . . ? C43B C44B C45B 119.8(5) . . ? H44B C44B C45B 120.1(3) . . ? H44B C44B C43B 120.1(3) . . ? C10A C9A Ir1A 72.6(3) . . ? C8A C9A Ir1A 73.6(3) . . ? C8A C9A C10A 106.9(4) . . ? C14A C9A Ir1A 129.3(3) . . ? C14A C9A C10A 125.5(4) . . ? C14A C9A C8A 126.3(4) . . ? H14d C14A C9A 109.5 . . ? H14e C14A C9A 109.5 . . ? H14e C14A H14d 109.5 . . ? H14f C14A C9A 109.5 . . ? H14f C14A H14d 109.5 . . ? H14f C14A H14e 109.5 . . ? C35A C34A C33A 119.9(5) . . ? H34A C34A C33A 120.1(3) . . ? H34A C34A C35A 120.1(3) . . ? C8B C9B Ir1B 71.0(3) . . ? C10B C9B Ir1B 70.3(3) . . ? C10B C9B C8B 109.0(4) . . ? C14B C9B Ir1B 126.3(4) . . ? C14B C9B C8B 125.3(5) . . ? C14B C9B C10B 125.6(5) . . ? O2A C7A O1A 119.7(5) . . ? C2A C7A O1A 116.9(5) . . ? C2A C7A O2A 123.4(4) . . ? C7A C2A C1A 125.3(4) . . ? C3A C2A C1A 118.0(5) . . ? C3A C2A C7A 116.4(5) . . ? C6A C5A C4A 119.3(5) . . ? H5A C5A C4A 120.4(3) . . ? H5A C5A C6A 120.4(3) . . ? C35A C36A C31A 120.6(5) . . ? H36A C36A C31A 119.7(3) . . ? H36A C36A C35A 119.7(4) . . ? C11B C12B Ir1B 71.7(3) . . ? C8B C12B Ir1B 70.6(3) . . ? C8B C12B C11B 108.3(4) . . ? C17B C12B Ir1B 126.0(3) . . ? C17B C12B C11B 127.3(5) . . ? C17B C12B C8B 124.3(5) . . ? H22B C22B C21B 119.9(3) . . ? C23B C22B C21B 120.3(5) . . ? C23B C22B H22B 119.9(3) . . ? H36B C36B C35B 119.8(4) . . ? C31B C36B C35B 120.4(5) . . ? C31B C36B H36B 119.8(3) . . ? H16d C16A C11A 109.5 . . ? H16e C16A C11A 109.5 . . ? H16e C16A H16d 109.5 . . ? H16f C16A C11A 109.5 . . ? H16f C16A H16d 109.5 . . ? H16f C16A H16e 109.5 . . ? C25A C24A C23A 120.3(5) . . ? H24A C24A C23A 119.9(3) . . ? H24A C24A C25A 119.9(3) . . ? H13a C13B C8B 109.5 . . ? H13b C13B C8B 109.5 . . ? H13b C13B H13a 109.5 . . ? H13c C13B C8B 109.5 . . ? H13c C13B H13a 109.5 . . ? H13c C13B H13b 109.5 . . ? C46B C41B P1B 117.5(4) . . ? C42B C41B P1B 124.0(4) . . ? C42B C41B C46B 118.5(4) . . ? H16a C16B C11B 109.5 . . ? H16b C16B C11B 109.5 . . ? H16b C16B H16a 109.5 . . ? H16c C16B C11B 109.5 . . ? H16c C16B H16a 109.5 . . ? H16c C16B H16b 109.5 . . ? C33B C32B H32B 119.9(4) . . ? C31B C32B H32B 119.9(3) . . ? C31B C32B C33B 120.2(5) . . ? C2A C3A C4A 121.6(5) . . ? H3A C3A C4A 119.2(3) . . ? H3A C3A C2A 119.2(3) . . ? H33B C33B C32B 120.0(4) . . ? C34B C33B C32B 119.9(5) . . ? C34B C33B H33B 120.0(3) . . ? C41B C42B C43B 120.1(5) . . ? H42B C42B C43B 119.9(3) . . ? H42B C42B C41B 119.9(3) . . ? C36B C31B P1B 117.5(4) . . ? C32B C31B P1B 123.3(4) . . ? C32B C31B C36B 118.8(5) . . ? C22B C23B C24B 120.2(5) . . ? H23B C23B C24B 119.9(3) . . ? H23B C23B C22B 119.9(3) . . ? H14a C14B C9B 109.5 . . ? H14b C14B C9B 109.5 . . ? H14b C14B H14a 109.5 . . ? H14c C14B C9B 109.5 . . ? H14c C14B H14a 109.5 . . ? H14c C14B H14b 109.5 . . ? H4B C4B C3B 120.0(3) . . ? C5B C4B C3B 120.0(5) . . ? C5B C4B H4B 120.0(3) . . ? C4B C5B C6B 118.9(5) . . ? H5B C5B C6B 120.6(4) . . ? H5B C5B C4B 120.6(3) . . ? C33B C34B C35B 120.4(5) . . ? H34B C34B C35B 119.8(3) . . ? H34B C34B C33B 119.8(3) . . ? C42A C43A C44A 120.2(5) . . ? H43A C43A C44A 119.9(3) . . ? H43A C43A C42A 119.9(3) . . ? H17d C17A C12A 109.5 . . ? H17e C17A C12A 109.5 . . ? H17e C17A H17d 109.5 . . ? H17f C17A C12A 109.5 . . ? H17f C17A H17d 109.5 . . ? H17f C17A H17e 109.5 . . ? H3d O3 H3c 104.5 . . ? H15a C15B C10B 109.5 . . ? H15b C15B C10B 109.5 . . ? H15b C15B H15a 109.5 . . ? H15c C15B C10B 109.5 . . ? H15c C15B H15a 109.5 . . ? H15c C15B H15b 109.5 . . ? C75B O2BA Ir1B 131.1(7) . . ? O1C C7B C1B 122(2) . . ? O2C C7B C1B 117(2) . . ? O2C C7B O1C 121(2) . . ? C7B O2C Ir1B 134.1(18) . . ? O2BA C75B C2B 120.2(8) . . ? O1B C75B C2B 119.4(9) . . ? O1B C75B O2BA 120.4(11) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1B Se1B 2.4658(15) . ? Ir1B P1B 2.3046(12) . ? Ir1B Se1C 2.501(3) . ? Ir1B C11B 2.231(5) . ? Ir1B C8B 2.212(5) . ? Ir1B C10B 2.200(4) . ? Ir1B C9B 2.218(5) . ? Ir1B C12B 2.218(5) . ? Ir1B O2BA 2.071(7) . ? Ir1B O2C 2.146(18) . ? Ir1A Se1A 2.4733(5) . ? Ir1A P1A 2.3058(11) . ? Ir1A O2A 2.110(3) . ? Ir1A C10A 2.223(4) . ? Ir1A C8A 2.244(5) . ? Ir1A C12A 2.230(4) . ? Ir1A C11A 2.220(4) . ? Ir1A C9A 2.169(5) . ? Se1A C1A 1.909(5) . ? Se1B C1B 1.949(5) . ? P1B C21B 1.825(5) . ? P1B C41B 1.822(5) . ? P1B C31B 1.835(5) . ? P1A C31A 1.835(5) . ? P1A C41A 1.830(5) . ? P1A C21A 1.824(5) . ? Se1C C2B 1.883(6) . ? O1A C7A 1.241(6) . ? O2A C7A 1.280(6) . ? C45A H45A 0.9300 . ? C45A C44A 1.388(8) . ? C45A C46A 1.394(7) . ? C10A C11A 1.435(7) . ? C10A C15A 1.487(7) . ? C10A C9A 1.458(7) . ? C45B H45B 0.9300 . ? C45B C46B 1.374(7) . ? C45B C44B 1.397(8) . ? C1B C2B 1.386(7) . ? C1B C6B 1.386(8) . ? C1B C7B 1.497(19) . ? C11B C10B 1.450(7) . ? C11B C12B 1.430(7) . ? C11B C16B 1.487(7) . ? C26A H26A 0.9300 . ? C26A C25A 1.398(7) . ? C26A C21A 1.388(7) . ? C46B H46B 0.9300 . ? C46B C41B 1.394(7) . ? C8A C12A 1.423(7) . ? C8A C13A 1.500(6) . ? C8A C9A 1.455(7) . ? C2B C3B 1.399(7) . ? C2B C75B 1.548(12) . ? C31A C32A 1.391(7) . ? C31A C36A 1.394(7) . ? C24B H24B 0.9300 . ? C24B C25B 1.385(7) . ? C24B C23B 1.380(8) . ? C21B C26B 1.393(7) . ? C21B C22B 1.398(7) . ? C8B C9B 1.423(7) . ? C8B C12B 1.456(7) . ? C8B C13B 1.486(7) . ? C1A C6A 1.401(7) . ? C1A C2A 1.406(7) . ? C12A C11A 1.441(6) . ? C12A C17A 1.506(6) . ? C10B C9B 1.438(7) . ? C10B C15B 1.491(7) . ? C33A H33A 0.9300 . ? C33A C32A 1.393(7) . ? C33A C34A 1.376(9) . ? C25B H25B 0.9300 . ? C25B C26B 1.385(7) . ? C23A H23A 0.9300 . ? C23A C22A 1.382(8) . ? C23A C24A 1.388(8) . ? C11A C16A 1.497(7) . ? C44A H44A 0.9300 . ? C44A C43A 1.387(8) . ? C25A H25A 0.9300 . ? C25A C24A 1.386(8) . ? C41A C42A 1.397(7) . ? C41A C46A 1.397(6) . ? C15A H15d 0.9600 . ? C15A H15e 0.9600 . ? C15A H15f 0.9600 . ? C35B H35B 0.9300 . ? C35B C36B 1.385(7) . ? C35B C34B 1.378(9) . ? C4A H4A 0.9300 . ? C4A C5A 1.375(8) . ? C4A C3A 1.384(8) . ? C35A H35A 0.9300 . ? C35A C34A 1.391(8) . ? C35A C36A 1.386(7) . ? C21A C22A 1.415(7) . ? C26B H26B 0.9300 . ? C32A H32A 0.9300 . ? C43B H43B 0.9300 . ? C43B C44B 1.387(8) . ? C43B C42B 1.391(7) . ? C3B H3B 0.9300 . ? C3B C4B 1.374(8) . ? C6A H6A 0.9300 . ? C6A C5A 1.389(7) . ? C22A H22A 0.9300 . ? C13A H13d 0.9600 . ? C13A H13e 0.9600 . ? C13A H13f 0.9600 . ? C42A H42A 0.9300 . ? C42A C43A 1.394(7) . ? C17B H17a 0.9600 . ? C17B H17b 0.9600 . ? C17B H17c 0.9600 . ? C17B C12B 1.500(7) . ? C46A H46A 0.9300 . ? C6B H6B 0.9300 . ? C6B C5B 1.386(9) . ? C44B H44B 0.9300 . ? C9A C14A 1.484(7) . ? C14A H14d 0.9600 . ? C14A H14e 0.9600 . ? C14A H14f 0.9600 . ? C34A H34A 0.9300 . ? C9B C14B 1.501(7) . ? C7A C2A 1.513(7) . ? C2A C3A 1.402(7) . ? C5A H5A 0.9300 . ? C36A H36A 0.9300 . ? C22B H22B 0.9300 . ? C22B C23B 1.391(8) . ? C36B H36B 0.9300 . ? C36B C31B 1.401(7) . ? C16A H16d 0.9600 . ? C16A H16e 0.9600 . ? C16A H16f 0.9600 . ? C24A H24A 0.9300 . ? C13B H13a 0.9600 . ? C13B H13b 0.9600 . ? C13B H13c 0.9600 . ? C41B C42B 1.396(7) . ? C16B H16a 0.9600 . ? C16B H16b 0.9600 . ? C16B H16c 0.9600 . ? C32B H32B 0.9300 . ? C32B C33B 1.398(8) . ? C32B C31B 1.394(7) . ? C3A H3A 0.9300 . ? C33B H33B 0.9300 . ? C33B C34B 1.378(9) . ? C42B H42B 0.9300 . ? C23B H23B 0.9300 . ? C14B H14a 0.9600 . ? C14B H14b 0.9600 . ? C14B H14c 0.9600 . ? C4B H4B 0.9300 . ? C4B C5B 1.375(9) . ? C5B H5B 0.9300 . ? C34B H34B 0.9300 . ? C43A H43A 0.9300 . ? C17A H17d 0.9600 . ? C17A H17e 0.9600 . ? C17A H17f 0.9600 . ? O3 H3c 0.8503 . ? O3 H3d 0.8498 . ? C15B H15a 0.9600 . ? C15B H15b 0.9600 . ? C15B H15c 0.9600 . ? O2BA C75B 1.292(10) . ? O1B C75B 1.225(11) . ? O1C C7B 1.27(2) . ? C7B O2C 1.19(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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ir1B C11B C10B C9B 63.4(3) . . . . ? Ir1B C11B C10B C15B -127.3(3) . . . . ? Ir1B C11B C12B C8B -61.5(3) . . . . ? Ir1B C11B C12B C17B 121.8(3) . . . . ? Ir1B C8B C9B C10B -60.3(3) . . . . ? Ir1B C8B C9B C14B 121.6(3) . . . . ? Ir1B C8B C12B C11B 62.2(3) . . . . ? Ir1B C8B C12B C17B -121.0(3) . . . . ? Ir1B C10B C11B C12B -60.9(3) . . . . ? Ir1B C10B C11B C16B 124.7(3) . . . . ? Ir1B C10B C9B C8B 60.8(3) . . . . ? Ir1B C10B C9B C14B -121.2(3) . . . . ? Ir1B C9B C8B C12B 62.4(3) . . . . ? Ir1B C9B C8B C13B -123.3(3) . . . . ? Ir1B C9B C10B C11B -63.6(3) . . . . ? Ir1B C9B C10B C15B 127.3(3) . . . . ? Ir1B C12B C11B C10B 60.2(3) . . . . ? Ir1B C12B C11B C16B -125.6(3) . . . . ? Ir1B C12B C8B C9B -62.7(3) . . . . ? Ir1B C12B C8B C13B 122.8(3) . . . . ? Ir1B O2BA C75B C2B -8.0(8) . . . . ? Ir1B O2BA C75B O1B 173.0(9) . . . . ? Ir1B O2C C7B C1B -16(2) . . . . ? Ir1B O2C C7B O1C 160(2) . . . . ? Ir1A O2A C7A O1A -171.2(4) . . . . ? Ir1A O2A C7A C2A 9.5(4) . . . . ? Ir1A C10A C11A C12A -62.4(3) . . . . ? Ir1A C10A C11A C16A 125.9(3) . . . . ? Ir1A C10A C9A C8A 66.1(3) . . . . ? Ir1A C10A C9A C14A -126.3(3) . . . . ? Ir1A C8A C12A C11A 61.6(3) . . . . ? Ir1A C8A C12A C17A -121.7(3) . . . . ? Ir1A C8A C9A C10A -65.5(3) . . . . ? Ir1A C8A C9A C14A 127.1(3) . . . . ? Ir1A C12A C8A C13A 123.7(3) . . . . ? Ir1A C12A C8A C9A -57.9(3) . . . . ? Ir1A C12A C11A C10A 62.3(3) . . . . ? Ir1A C12A C11A C16A -125.9(3) . . . . ? Ir1A C11A C10A C15A -125.2(3) . . . . ? Ir1A C11A C10A C9A 58.9(3) . . . . ? Ir1A C11A C12A C8A -62.3(3) . . . . ? Ir1A C11A C12A C17A 120.8(3) . . . . ? Ir1A C9A C10A C11A -60.5(3) . . . . ? Ir1A C9A C10A C15A 123.6(3) . . . . ? Ir1A C9A C8A C12A 59.8(3) . . . . ? Ir1A C9A C8A C13A -121.9(3) . . . . ? Se1A C1A C6A C5A 173.5(4) . . . . ? Se1A C1A C2A C7A 0.1(5) . . . . ? Se1A C1A C2A C3A -174.4(4) . . . . ? Se1B C1B C2B Se1C 6.1(4) . . . . ? Se1B C1B C2B C3B 178.4(4) . . . . ? Se1B C1B C2B C75B -11.8(6) . . . . ? Se1B C1B C6B C5B -179.6(4) . . . . ? Se1B C1B C7B O1C -176.7(14) . . . . ? Se1B C1B C7B O2C -0(3) . . . . ? P1B C21B C26B C25B 174.5(4) . . . . ? P1B C21B C22B C23B -173.8(5) . . . . ? P1B C41B C46B C45B -179.7(4) . . . . ? P1B C41B C42B C43B -179.2(4) . . . . ? P1B C31B C36B C35B -173.6(4) . . . . ? P1B C31B C32B C33B 171.9(4) . . . . ? P1A C31A C32A C33A 173.0(4) . . . . ? P1A C31A C36A C35A -172.6(4) . . . . ? P1A C41A C42A C43A 177.0(4) . . . . ? P1A C41A C46A C45A -176.7(4) . . . . ? P1A C21A C26A C25A -171.2(4) . . . . ? P1A C21A C22A C23A 174.2(4) . . . . ? Se1C C2B C1B C6B -174.5(4) . . . . ? Se1C C2B C1B C7B 18.6(12) . . . . ? Se1C C2B C3B C4B 172.5(5) . . . . ? Se1C C2B C75B O2BA -11.7(15) . . . . ? Se1C C2B C75B O1B 167.3(9) . . . . ? O1A C7A C2A C1A -152.7(4) . . . . ? O1A C7A C2A C3A 21.8(5) . . . . ? O2A C7A C2A C1A 26.6(6) . . . . ? O2A C7A C2A C3A -158.9(5) . . . . ? C45A C44A C43A C42A 0.1(6) . . . . ? C45A C46A C41A C42A -2.5(6) . . . . ? C10A C11A C12A C8A -0.1(4) . . . . ? C10A C11A C12A C17A -176.9(4) . . . . ? C10A C9A C8A C12A -5.7(4) . . . . ? C10A C9A C8A C13A 172.7(4) . . . . ? C45B C46B C41B C42B 1.9(6) . . . . ? C45B C44B C43B C42B 1.0(6) . . . . ? C1B C2B C3B C4B 0.7(6) . . . . ? C1B C2B C75B O2BA 45.2(7) . . . . ? C1B C2B C75B O1B -135.8(8) . . . . ? C1B C6B C5B C4B 1.8(7) . . . . ? C11B C10B C9B C8B -2.8(4) . . . . ? C11B C10B C9B C14B 175.2(4) . . . . ? C11B C12B C8B C9B -0.5(4) . . . . ? C11B C12B C8B C13B -175.0(4) . . . . ? C26A C25A C24A C23A -0.2(6) . . . . ? C26A C21A C22A C23A 0.8(5) . . . . ? C46B C41B C42B C43B -0.9(6) . . . . ? C8A C12A C11A C16A 171.8(4) . . . . ? C2B C3B C4B C5B 2.0(7) . . . . ? C31A C32A C33A C34A -1.2(6) . . . . ? C31A C36A C35A C34A -0.5(6) . . . . ? C24B C25B C26B C21B -0.4(6) . . . . ? C24B C23B C22B C21B -0.6(7) . . . . ? C8B C9B C10B C15B -171.9(4) . . . . ? C1A C6A C5A C4A 2.0(6) . . . . ? C1A C2A C3A C4A 0.5(6) . . . . ? C33A C34A C35A C36A 0.6(6) . . . . ? C44A C43A C42A C41A -1.4(7) . . . . ? C35B C36B C31B C32B -0.5(6) . . . . ? C35B C34B C33B C32B 1.0(7) . . . . ? C4A C3A C2A C7A -174.5(5) . . . . ? C3B C4B C5B C6B -3.2(7) . . . . ? C36B C31B C32B C33B -0.8(6) . . . . ? loop_ _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 -0.4443 11.3326 3.1291 0.0332 -0.1842 0.9823 -1.6021 -2.7973 -12.1364 -0.9455 0.0245 -0.3247 -0.0884 -11.6395 0.8997 0.2511 -0.0052 -0.9679 -5.4964 -3.2554 0.9997 -0.1272 -0.9691 -0.2115 -0.4454 -11.7379 -2.2315 -0.0002 0.0092 -1.0000 0.5047 11.7361 2.3151 0.0093 -0.0009 1.0000 1.0000 -10.9998 0.9993 0.2989 0.1795 -0.9239 6.0000 2.0001 -1.0010 0.1707 1.0599 0.1013