#------------------------------------------------------------------------------ #$Date: 2024-05-29 00:40:48 +0300 (Wed, 29 May 2024) $ #$Revision: 292066 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571723.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_1571723 loop_ _publ_author_name 'Gayen, Firdaus Rahaman' 'Chawla, Sakshi' 'Bora, Debashree' 'Borkotoky, Lodsna' 'Gazi, Sarifuddin' 'Mallick, Dibyendu' 'Maurya, Ram Awatar' 'De, Arijit Kumar' 'Saha, Biswajit' _publ_section_title ; Boosting photocatalytic efficiency of iridium polypyridyl complex in coupling reaction through induction of ferrocene: Insights into bimetallic catalysis ; _journal_name_full 'Catalysis Science & Technology' _journal_paper_doi 10.1039/D3CY01418E _journal_year 2024 _chemical_formula_moiety 'C42 H32 Fe Ir N4, F6 P' _chemical_formula_sum 'C42 H32 F6 Fe Ir N4 P' _chemical_formula_weight 985.73 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2022-08-22 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2022-10-18 deposited with the CCDC. 2024-05-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.0980(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.71160(10) _cell_length_b 14.07180(10) _cell_length_c 15.44540(10) _cell_measurement_reflns_used 29528 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 68.1100 _cell_measurement_theta_min 2.6460 _cell_volume 3611.62(4) _computing_cell_refinement 'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 100.00(10) _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix3000 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.991 _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 14.00 109.00 0.50 0.20 -- 40.33 77.00-150.00 190 2 \w 14.00 109.00 0.50 0.20 -- 40.33 77.00 60.00 190 3 \w 14.00 109.00 0.50 0.20 -- 40.33 77.00 90.00 190 4 \w 14.00 109.00 0.50 0.20 -- 40.33 77.00 120.00 190 5 \w 14.00 109.00 0.50 0.20 -- 40.33 77.00 150.00 190 6 \w 25.00 111.00 0.50 0.20 -- 40.33 25.00 60.00 172 7 \w 82.00 167.00 0.50 0.55 -- 96.67 25.00-150.00 170 8 \w 99.00 164.00 0.50 0.55 -- 96.67 117.00 -67.00 130 9 \w 99.00 164.00 0.50 0.55 -- 96.67 117.00 -30.00 130 10 \w 105.00 170.00 0.50 0.55 -- 96.67 96.00 0.00 130 11 \w 81.00 164.00 0.50 0.55 -- 96.67 145.00 120.00 166 12 \w 80.00 163.00 0.50 0.55 -- 96.67 42.00 90.00 166 13 \w -35.00 24.00 0.50 0.20 -- 40.33 -12.00 90.00 118 14 \w 29.00 68.00 0.50 0.55 -- 96.67 -59.00 30.00 78 15 \w 29.00 68.00 0.50 0.55 -- 96.67 -59.00-120.00 78 16 \w 30.00 57.00 0.50 0.55 -- 96.67 -50.00-150.00 54 17 \w 29.00 68.00 0.50 0.55 -- 96.67 -59.00-150.00 78 18 \w 28.00 105.00 0.50 0.55 -- 96.67 -77.00-180.00 154 19 \w 29.00 68.00 0.50 0.55 -- 96.67 -59.00 -90.00 78 20 \w 30.00 57.00 0.50 0.55 -- 96.67 -50.00 0.00 54 21 \w 30.00 57.00 0.50 0.55 -- 96.67 -50.00 30.00 54 22 \w 30.00 57.00 0.50 0.55 -- 96.67 -50.00 60.00 54 23 \w 30.00 57.00 0.50 0.55 -- 96.67 -50.00 90.00 54 24 \w 52.00 137.00 0.50 0.55 -- 96.67-162.00 55.00 170 25 \w 30.00 109.00 0.50 0.55 -- 96.67-117.00 30.00 158 26 \w 44.00 127.00 0.50 0.55 -- 96.67-145.00 -30.00 166 27 \w 30.00 109.00 0.50 0.55 -- 96.67-117.00-154.00 158 28 \w 30.00 109.00 0.50 0.55 -- 96.67-117.00-180.00 158 29 \w 52.00 113.00 0.50 0.20 -- 40.33-162.00 55.00 122 30 \w -47.00 -15.00 0.50 0.55 -- -82.50 42.00-180.00 64 31 \w 28.00 86.00 0.50 0.20 -- 40.33-117.00-154.00 116 32 \w 18.00 79.00 0.50 0.20 -- 40.33-104.00 60.00 122 33 \w -47.00 -15.00 0.50 0.55 -- -82.50 42.00 -60.00 64 34 \w -47.00 -15.00 0.50 0.55 -- -82.50 42.00 -30.00 64 35 \w -24.00 35.00 0.50 0.20 -- -40.33 12.00 -60.00 118 36 \w -56.00 26.00 0.50 0.20 -- -40.33 50.00-120.00 164 37 \w -43.00 26.00 0.50 0.20 -- -40.33 38.00 -30.00 138 38 \w -31.00 30.00 0.50 0.20 -- -40.33 25.00 60.00 122 39 \w -63.00 27.00 0.50 0.20 -- -40.33 64.00 90.00 180 40 \w -112.00 -31.00 0.50 0.20 -- -40.33 162.00 83.00 162 41 \w -84.00 -6.00 0.50 0.20 -- -40.33 117.00 -67.00 156 42 \w -109.00 -13.00 0.50 0.20 -- -40.33 -77.00 -60.00 192 43 \w -107.00 -21.00 0.50 0.20 -- -40.33 -50.00 -60.00 172 44 \w -108.00 -17.00 0.50 0.20 -- -40.33 -64.00-150.00 182 45 \w -109.00 -13.00 0.50 0.20 -- -40.33 -77.00 -90.00 192 46 \w -109.00 -13.00 0.50 0.20 -- -40.33 -77.00 0.00 192 47 \w -108.00 -17.00 0.50 0.20 -- -40.33 -64.00 150.00 182 48 \w -150.00 -69.00 0.50 0.55 -- -82.50 -33.00 30.00 162 49 \w -149.00 -78.00 0.50 0.55 -- -82.50-117.00-154.00 142 50 \w -110.00 -48.00 0.50 0.20 -- -40.33-162.00 55.00 124 51 \w -141.00 -48.00 0.50 0.55 -- -82.50-162.00 55.00 186 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix3000' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0947 _diffrn_reflns_av_unetI/netI 0.0404 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 42163 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.354 _diffrn_reflns_theta_min 2.659 _exptl_absorpt_coefficient_mu 11.270 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.25041 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic dark brown' _exptl_crystal_density_diffrn 1.813 _exptl_crystal_description block _exptl_crystal_F_000 1936 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.961 _refine_diff_density_min -1.567 _refine_diff_density_rms 0.127 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 496 _refine_ls_number_reflns 6569 _refine_ls_number_restraints 538 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0338 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+4.8854P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0906 _refine_ls_wR_factor_ref 0.0925 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6003 _reflns_number_total 6569 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3cy01418e2.cif _cod_data_source_block frg4_128 _cod_database_code 1571723 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.430 _shelx_estimated_absorpt_t_min 0.103 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 4.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42) ; _shelx_res_file ; frg4_128.res created by SHELXL-2014/7 TITL FRG4_128_AUTO_CHHOTAN01 OLEX2: imported from CIF CELL 1.54184 16.7116 14.0718 15.4454 90 96.098 90 ZERR 4 0.0001 0.0001 0.0001 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H F Fe Ir N P DISP C 0.0192 0.0096 DISP F 0.0754 0.0551 DISP Fe -1.1537 3.2131 DISP Ir -4.3963 6.8162 DISP N 0.0326 0.0184 DISP P 0.3036 0.437 UNIT 168 128 24 4 4 16 4 DELU SIMU L.S. 10 0 0 PLAN 5 SIZE 0.37 0.21 0.09 TEMP -173.15(10) CONF MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.051800 4.885400 FVAR 0.20862 IR1 5 0.357582 0.494241 0.726203 11.00000 0.02181 0.01794 = 0.01767 0.00053 0.00336 0.00131 FE1 4 0.057444 0.210836 0.735734 11.00000 0.02966 0.03274 = 0.02285 0.00137 0.00136 -0.00256 N1 6 0.449803 0.454605 0.816332 11.00000 0.02282 0.01698 = 0.02268 0.00064 0.00151 -0.00135 N2 6 0.269844 0.523317 0.626669 11.00000 0.02265 0.02346 = 0.02015 0.00085 0.00451 0.00115 N3 6 0.340891 0.622109 0.797456 11.00000 0.02505 0.02034 = 0.01877 0.00037 0.00211 0.00072 N4 6 0.263464 0.458358 0.802819 11.00000 0.02452 0.01871 = 0.01782 0.00004 0.00210 0.00207 C1 1 0.440379 0.409937 0.891913 11.00000 0.02668 0.02991 = 0.02243 0.00327 0.00425 -0.00188 AFIX 43 H1 2 0.387385 0.398837 0.906562 11.00000 -1.20000 AFIX 0 C2 1 0.504112 0.379993 0.948299 11.00000 0.03538 0.03275 = 0.02510 0.00517 0.00418 0.00212 AFIX 43 H2 2 0.495439 0.348909 1.001099 11.00000 -1.20000 AFIX 0 C3 1 0.581819 0.395862 0.926957 11.00000 0.02898 0.03935 = 0.02988 0.00513 -0.00405 0.00468 AFIX 43 H3 2 0.627142 0.375054 0.964511 11.00000 -1.20000 AFIX 0 C4 1 0.591803 0.442412 0.850181 11.00000 0.02190 0.03254 = 0.03233 0.00264 0.00331 0.00293 AFIX 43 H4 2 0.644475 0.454799 0.835150 11.00000 -1.20000 AFIX 0 C5 1 0.525748 0.471089 0.795092 11.00000 0.02435 0.01550 = 0.02700 -0.00286 0.00627 -0.00128 C6 1 0.528477 0.518958 0.710706 11.00000 0.02576 0.01955 = 0.02341 -0.00379 0.00515 0.00282 C7 1 0.599733 0.546192 0.678779 11.00000 0.02684 0.02956 = 0.03224 -0.00215 0.00747 -0.00135 AFIX 43 H7 2 0.650071 0.532807 0.711050 11.00000 -1.20000 AFIX 0 C8 1 0.596851 0.592805 0.599884 11.00000 0.03309 0.03203 = 0.03156 -0.00196 0.01534 -0.00332 AFIX 43 H8 2 0.645227 0.611626 0.577509 11.00000 -1.20000 AFIX 0 C9 1 0.522652 0.612120 0.553222 11.00000 0.04442 0.03027 = 0.02277 0.00237 0.01135 -0.00266 AFIX 43 H9 2 0.520724 0.644115 0.498879 11.00000 -1.20000 AFIX 0 C10 1 0.451850 0.585278 0.585077 11.00000 0.03740 0.02568 = 0.02057 0.00248 0.00664 0.00117 AFIX 43 H10 2 0.402067 0.599572 0.552061 11.00000 -1.20000 AFIX 0 C11 1 0.451300 0.537389 0.664984 11.00000 0.02604 0.01796 = 0.02482 -0.00357 0.00455 0.00281 C12 1 0.230549 0.606299 0.614440 11.00000 0.03018 0.02344 = 0.02493 0.00059 0.00492 0.00496 AFIX 43 H12 2 0.246381 0.657882 0.652098 11.00000 -1.20000 AFIX 0 C13 1 0.167932 0.619986 0.549313 11.00000 0.03651 0.03274 = 0.02978 0.00422 0.00199 0.00746 AFIX 43 H13 2 0.141504 0.679662 0.541951 11.00000 -1.20000 AFIX 0 C14 1 0.145040 0.543918 0.495232 11.00000 0.03699 0.03950 = 0.02969 0.00216 -0.00462 0.00624 AFIX 43 H14 2 0.101915 0.550524 0.450347 11.00000 -1.20000 AFIX 0 C15 1 0.185299 0.458622 0.507049 11.00000 0.03719 0.03480 = 0.02729 -0.00334 -0.00094 0.00084 AFIX 43 H15 2 0.170189 0.406488 0.469776 11.00000 -1.20000 AFIX 0 C16 1 0.247478 0.448592 0.572795 11.00000 0.02912 0.02397 = 0.02126 -0.00060 0.00588 -0.00258 C17 1 0.294918 0.361921 0.592363 11.00000 0.02928 0.02128 = 0.01886 0.00030 0.00660 -0.00083 C18 1 0.280338 0.276507 0.546609 11.00000 0.03497 0.02907 = 0.01985 -0.00230 0.00722 -0.00332 AFIX 43 H18 2 0.238558 0.273125 0.499937 11.00000 -1.20000 AFIX 0 C19 1 0.326382 0.197809 0.569211 11.00000 0.04814 0.02221 = 0.02513 -0.00383 0.01240 -0.00167 AFIX 43 H19 2 0.316395 0.139586 0.538842 11.00000 -1.20000 AFIX 0 C20 1 0.387939 0.204327 0.637218 11.00000 0.03800 0.02099 = 0.02940 0.00109 0.01178 0.00707 AFIX 43 H20 2 0.420195 0.150066 0.652541 11.00000 -1.20000 AFIX 0 C21 1 0.403154 0.288181 0.682992 11.00000 0.02852 0.02565 = 0.02450 0.00208 0.00745 0.00600 AFIX 43 H21 2 0.445753 0.290634 0.728848 11.00000 -1.20000 AFIX 0 C22 1 0.356289 0.369769 0.662404 11.00000 0.02226 0.02222 = 0.01943 0.00163 0.00790 0.00065 C23 1 0.383335 0.701944 0.792876 11.00000 0.02642 0.02616 = 0.02397 -0.00215 0.00310 -0.00761 AFIX 43 H23 2 0.424814 0.703169 0.755329 11.00000 -1.20000 AFIX 0 C24 1 0.370145 0.782545 0.839693 11.00000 0.02917 0.02503 = 0.03028 0.00005 0.00229 -0.00457 AFIX 43 H24 2 0.402409 0.837588 0.835436 11.00000 -1.20000 AFIX 0 C25 1 0.308763 0.781519 0.893127 11.00000 0.03306 0.02415 = 0.02253 -0.00384 0.00008 0.00229 AFIX 43 H25 2 0.296948 0.836661 0.924901 11.00000 -1.20000 AFIX 0 C26 1 0.264842 0.698961 0.899586 11.00000 0.02946 0.02612 = 0.01725 0.00019 0.00096 0.00401 AFIX 43 H26 2 0.223604 0.696375 0.937380 11.00000 -1.20000 AFIX 0 C27 1 0.281196 0.620017 0.850735 11.00000 0.02096 0.02145 = 0.01765 -0.00008 -0.00200 0.00206 C28 1 0.237160 0.528767 0.853152 11.00000 0.02520 0.02285 = 0.01981 0.00051 0.00349 0.00197 C29 1 0.174059 0.512748 0.902659 11.00000 0.03267 0.02424 = 0.02500 -0.00325 0.00762 0.00217 AFIX 43 H29 2 0.156106 0.562272 0.937667 11.00000 -1.20000 AFIX 0 C30 1 0.137362 0.425121 0.901153 11.00000 0.03061 0.02742 = 0.02761 0.00037 0.01085 -0.00005 AFIX 43 H30 2 0.094207 0.414314 0.935315 11.00000 -1.20000 AFIX 0 C31 1 0.163321 0.351696 0.849467 11.00000 0.02625 0.02347 = 0.02034 0.00360 0.00037 0.00124 C32 1 0.227445 0.373137 0.801927 11.00000 0.02268 0.02135 = 0.02066 -0.00277 0.00111 0.00391 AFIX 43 H32 2 0.246737 0.324520 0.766857 11.00000 -1.20000 AFIX 0 C33 1 0.127488 0.257011 0.843328 11.00000 0.02778 0.02828 = 0.02057 0.00234 -0.00030 -0.00064 C34 1 0.161018 0.173415 0.807981 11.00000 0.02742 0.02751 = 0.02652 0.00253 0.00127 -0.00367 AFIX 43 H34 2 0.212497 0.168398 0.787539 11.00000 -1.20000 AFIX 0 C35 1 0.102972 0.099281 0.809149 11.00000 0.04516 0.02661 = 0.02641 0.00125 0.00184 -0.00346 AFIX 43 H35 2 0.109298 0.035956 0.789671 11.00000 -1.20000 AFIX 0 C36 1 0.034301 0.135830 0.844202 11.00000 0.03414 0.02951 = 0.02844 0.00407 0.00244 -0.00667 AFIX 43 H36 2 -0.013279 0.101332 0.851956 11.00000 -1.20000 AFIX 0 C37 1 0.048814 0.233252 0.865855 11.00000 0.03372 0.03148 = 0.02299 0.00175 0.00434 -0.00138 AFIX 43 H37 2 0.012843 0.274955 0.890736 11.00000 -1.20000 AFIX 0 C38 1 -0.015358 0.305128 0.665322 11.00000 0.05576 0.05040 = 0.02720 0.00859 -0.00294 0.01337 AFIX 43 H38 2 -0.041933 0.357638 0.688286 11.00000 -1.20000 AFIX 0 C39 1 -0.046498 0.212358 0.654012 11.00000 0.03136 0.05470 = 0.02769 -0.00172 -0.00435 0.00019 AFIX 43 H39 2 -0.097576 0.191219 0.667953 11.00000 -1.20000 AFIX 0 C40 1 0.012777 0.155795 0.617721 11.00000 0.03942 0.05489 = 0.02596 -0.00893 -0.00402 0.00133 AFIX 43 H40 2 0.007833 0.090400 0.602829 11.00000 -1.20000 AFIX 0 C41 1 0.079525 0.213880 0.607982 11.00000 0.03490 0.07954 = 0.02307 0.00207 0.00536 -0.00175 AFIX 43 H41 2 0.127890 0.194343 0.585997 11.00000 -1.20000 AFIX 0 C42 1 0.062391 0.306665 0.636571 11.00000 0.05209 0.07067 = 0.03042 0.02088 -0.00799 -0.01784 AFIX 43 H42 2 0.096877 0.360327 0.636477 11.00000 -1.20000 AFIX 0 P1 7 0.831585 0.384106 0.853284 11.00000 0.03785 0.03404 = 0.03175 0.00135 0.00301 0.00850 F1 3 0.809622 0.481103 0.898253 11.00000 0.10602 0.04378 = 0.04709 -0.00461 0.00148 0.03671 F2 3 0.851229 0.285428 0.808946 11.00000 0.04343 0.03376 = 0.03651 -0.00401 0.00939 -0.00426 F3 3 0.751378 0.337223 0.882492 11.00000 0.04166 0.06613 = 0.07108 0.02851 0.02530 0.02024 F4 3 0.783423 0.419756 0.764461 11.00000 0.04724 0.05024 = 0.03961 0.01221 -0.00359 0.00042 F5 3 0.912920 0.427264 0.826673 11.00000 0.04374 0.03605 = 0.05991 0.00787 -0.00385 -0.00873 F6 3 0.879125 0.347608 0.943750 11.00000 0.06630 0.03714 = 0.03251 -0.00240 -0.00512 0.01605 HKLF 4 REM FRG4_128_AUTO_CHHOTAN01 OLEX2: imported from CIF REM R1 = 0.0338 for 6003 Fo > 4sig(Fo) and 0.0364 for all 6569 data REM 496 parameters refined using 538 restraints END WGHT 0.0518 4.8856 REM Highest difference peak 0.961, deepest hole -1.567, 1-sigma level 0.127 Q1 1 0.2856 0.4973 0.7132 11.00000 0.05 0.96 Q2 1 0.0184 0.1717 0.9226 11.00000 0.05 0.95 Q3 1 0.4275 0.4948 0.7471 11.00000 0.05 0.78 Q4 1 0.4377 0.5169 0.7139 11.00000 0.05 0.74 Q5 1 0.4406 0.4669 0.7089 11.00000 0.05 0.66 ; _shelx_res_checksum 75564 _shelx_hkl_file ; 0 0 1 0.37 0.33 0 0 1 0.39 0.22 0 0 1 0.62 0.32 0 0 1 0.48 0.33 0 0 1 0.13 0.55 0 0 1 0.15 0.20 0 0 2 9850.19 503.74 0 0 2 9999.00 503.79 0 0 2 8457.16 503.84 0 0 2 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4664.19 289.48 0 -3 2 5372.12 288.48 0 3 2 5004.37 288.53 0 3 -2 5355.56 288.66 0 -3 -2 4311.36 289.39 0 -3 -2 3510.67 288.85 0 -3 -2 6629.27 291.49 0 -3 2 5358.98 291.04 0 3 2 4760.33 289.49 0 -3 2 5013.09 288.57 0 3 -2 4827.28 289.00 0 -3 2 4846.65 290.09 0 3 2 5889.55 289.08 0 -3 2 5251.75 288.76 0 3 2 4983.40 288.37 0 3 2 5304.18 289.81 0 -3 2 5552.53 290.30 0 3 2 4505.53 288.44 0 -3 2 4308.61 288.24 0 -3 -3 565.47 31.02 0 3 -3 468.83 29.13 0 3 -3 466.36 30.06 0 3 3 435.18 30.29 0 3 3 459.90 29.70 0 3 -3 563.33 30.70 0 -3 -3 463.35 29.30 0 -3 3 509.87 28.85 0 -3 -3 585.56 30.59 0 3 3 557.07 29.15 0 -3 -3 542.80 31.03 0 -3 3 467.42 28.93 0 3 3 514.50 29.91 0 3 3 267.19 27.88 0 -3 3 460.14 29.08 0 3 3 483.88 29.48 0 -3 3 402.58 28.45 0 3 3 419.57 28.99 0 -3 3 454.69 29.96 0 3 3 547.87 29.27 0 -3 3 479.61 30.28 0 3 -4 10.07 2.58 0 3 4 6.74 1.94 0 -3 -4 18.78 3.86 0 3 -4 8.90 2.32 0 -3 -4 6.93 2.25 0 -3 -4 15.25 3.18 0 3 4 11.51 2.30 0 -3 4 11.64 2.41 0 -3 4 11.46 2.24 0 3 4 15.53 2.78 0 -3 4 14.86 2.82 0 3 4 13.10 2.31 0 -3 4 12.88 2.92 0 3 4 8.34 2.32 0 3 4 11.92 2.25 0 -3 4 9.84 2.17 0 -3 4 14.79 2.36 0 3 4 13.81 2.42 0 3 4 10.56 2.40 0 3 -5 1483.39 83.09 0 3 -5 1249.66 82.06 0 -3 -5 1475.85 84.75 0 -3 -5 992.34 81.42 0 -3 -5 1806.45 84.22 0 3 5 1357.70 81.75 0 -3 5 1487.22 81.89 0 3 5 1170.72 81.81 0 3 5 1414.08 81.44 0 3 5 1363.94 82.02 0 -3 5 1354.06 83.01 0 -3 5 1277.18 82.01 0 3 5 1439.06 82.84 0 3 5 1283.17 81.34 0 -3 5 1320.66 81.55 0 -3 5 1336.00 81.99 0 -3 5 1373.10 82.44 0 -3 -6 29.02 5.97 0 3 -6 31.89 4.89 0 -3 -6 15.71 3.98 0 -3 -6 22.14 4.36 0 3 6 25.40 4.16 0 -3 6 19.66 3.77 0 -3 6 25.45 4.19 0 3 6 19.88 3.82 0 3 6 30.34 4.27 0 3 6 24.53 4.99 0 -3 6 16.31 3.56 0 -3 6 22.87 3.91 0 -3 6 26.84 4.90 0 3 -7 1710.43 104.48 0 -3 -7 1751.73 107.60 0 3 7 1632.18 103.51 0 -3 -7 2173.20 106.22 0 -3 7 1694.51 103.57 0 -3 7 1736.75 104.41 0 3 7 1579.64 100.20 0 -3 7 1669.59 103.52 0 3 7 2118.18 104.78 0 3 7 1787.62 107.18 0 -3 7 1698.12 105.23 0 3 7 1365.25 103.12 0 -3 -8 16.10 5.78 0 3 -8 15.34 4.25 0 -3 -8 14.01 4.13 0 3 8 19.14 2.67 0 -3 8 22.63 4.40 0 3 8 21.28 4.45 0 -3 8 18.52 5.16 0 -3 8 22.75 4.83 0 3 8 26.13 4.69 0 3 9 2108.72 120.49 0 -3 9 2056.31 120.95 0 3 9 2098.87 120.40 0 3 9 1925.62 119.91 0 -3 9 1937.47 119.77 0 3 9 2266.58 120.18 0 3 9 1852.01 121.37 0 3 9 1937.52 124.01 0 -3 9 2080.25 126.91 0 3 9 2052.99 125.39 0 -3 9 2069.76 124.46 0 -3 9 1986.78 122.62 0 -3 9 2301.10 126.35 0 -3 9 2047.48 120.08 0 3 10 2.55 2.00 0 -3 10 4.42 3.47 0 -3 10 2.92 2.57 0 3 10 4.00 3.21 0 3 10 2.24 2.13 0 3 10 2.70 2.45 0 3 10 3.68 2.34 0 3 -10 0.89 2.67 0 -3 10 4.22 2.00 0 3 10 4.83 2.31 0 -3 10 0.33 1.79 0 3 10 3.22 1.81 0 3 10 0.97 3.55 0 3 10 3.69 1.98 0 -3 10 3.38 1.96 0 -3 10 0.86 3.00 0 3 10 2.55 2.70 0 -3 10 0.33 1.77 0 -3 10 -0.98 2.92 0 -3 10 1.17 3.90 0 3 11 2282.39 122.21 0 -3 11 1965.27 121.62 0 3 11 2007.94 121.50 0 -3 11 2060.31 122.16 0 -3 11 1851.99 120.82 0 3 11 2154.95 121.43 0 3 11 2021.06 121.69 0 -3 11 2089.88 121.21 0 3 11 2002.80 121.03 0 3 11 1984.66 121.05 0 -3 11 1848.94 120.92 0 3 11 2271.69 129.15 0 -3 11 1967.67 126.55 0 -3 11 2158.12 128.69 0 -3 11 1962.76 121.10 0 3 11 1969.87 122.82 0 3 11 2105.84 121.39 0 3 11 1975.62 126.49 0 -3 11 1867.41 123.86 0 -3 11 2063.28 121.27 0 -3 12 1.92 2.79 0 3 12 1.85 3.70 0 -3 12 -0.52 2.91 0 3 12 4.25 2.78 0 -3 12 -3.05 4.03 0 3 12 -0.45 2.42 0 3 12 1.72 2.84 0 -3 12 2.45 2.29 0 3 12 3.54 3.25 0 3 12 6.11 2.83 0 3 12 3.33 2.29 0 -3 12 3.34 2.38 0 3 12 6.34 2.49 0 -3 12 -0.84 2.40 0 -3 12 5.46 2.31 0 3 12 1.08 3.24 0 3 13 1098.63 68.01 0 3 13 1113.36 68.36 0 -3 13 1148.09 68.97 0 -3 13 1074.20 68.23 0 3 13 1083.29 68.84 0 3 13 1073.60 67.78 0 3 13 1021.66 67.47 0 -3 13 1059.25 67.56 0 -3 13 1123.06 67.82 0 -3 13 1054.48 67.61 0 3 13 1104.84 69.69 0 -3 13 1091.32 70.98 0 3 13 1137.88 67.96 0 -3 14 1.60 4.41 0 3 14 1.32 3.82 0 3 14 3.39 3.20 0 -3 14 6.84 3.86 0 3 14 0.97 2.91 0 3 14 0.46 2.35 0 -3 14 1.39 2.35 0 -3 14 2.33 2.75 0 -3 14 8.70 3.18 0 3 14 1.84 2.80 0 3 15 237.98 18.76 0 3 15 255.77 18.93 0 3 15 241.01 18.57 0 -3 15 249.33 21.36 0 -3 15 272.21 19.06 0 3 15 239.44 19.99 0 -3 15 271.68 19.02 0 3 16 55.98 6.87 0 3 16 63.13 8.21 0 3 16 65.67 7.11 0 -3 16 77.21 7.49 0 -3 16 68.38 7.32 0 3 17 248.93 17.49 0 -3 17 240.82 17.52 0 -3 17 244.08 17.44 0 -3 18 1.72 1.79 0 4 0 2112.17 110.12 0 4 0 2257.82 109.29 0 -4 0 1371.26 108.62 0 4 0 2314.12 110.32 0 -4 0 1846.56 109.34 0 -4 0 1854.05 108.14 0 -4 0 1837.65 109.98 0 -4 0 1656.50 109.02 0 4 0 1621.11 108.47 0 4 0 1731.60 108.16 0 -4 1 963.35 55.97 0 4 1 1216.13 56.94 0 4 -1 744.88 55.13 0 4 -1 853.25 55.00 0 4 1 808.48 54.28 0 4 -1 807.58 55.13 0 4 1 821.90 55.15 0 -4 -1 1110.34 56.35 0 -4 -1 1401.35 58.05 0 -4 -1 806.86 54.91 0 -4 1 1344.38 57.12 0 -4 1 722.49 55.31 0 -4 -1 869.76 54.51 0 -4 -1 885.38 55.02 0 4 1 851.77 54.57 0 4 1 752.42 54.54 0 4 -1 932.85 54.08 0 4 -1 937.13 54.89 0 -4 1 839.02 55.34 0 -4 -2 4257.50 253.14 0 4 2 4515.52 253.32 0 4 -2 4045.61 252.52 0 4 2 5426.90 253.78 0 4 -2 4214.28 252.85 0 4 -2 4004.40 253.04 0 -4 -2 4046.25 253.28 0 -4 -2 4302.03 252.53 0 -4 2 5117.46 254.77 0 -4 -2 4930.03 252.99 0 4 2 4093.85 252.33 0 4 2 4027.45 252.22 0 -4 2 4549.19 252.97 0 -4 2 4192.72 253.18 0 4 -2 4029.09 251.84 0 -4 -2 3747.63 251.78 0 4 3 579.18 32.30 0 4 3 287.80 30.38 0 4 -3 531.85 31.30 0 -4 -3 410.92 31.40 0 4 -3 485.45 31.87 0 4 -3 450.96 31.68 0 -4 -3 532.70 31.33 0 -4 -3 417.61 30.97 0 -4 -3 615.58 33.32 0 4 3 517.18 31.37 0 4 3 492.59 31.12 0 -4 3 536.94 32.14 0 -4 3 507.46 31.86 0 4 4 2191.80 152.46 0 4 -4 2456.27 151.74 0 4 -4 2906.35 152.60 0 -4 -4 2994.13 153.58 0 4 4 2976.89 152.20 0 -4 -4 2703.68 151.85 0 -4 -4 1835.87 150.74 0 4 4 2602.21 150.93 0 -4 4 2839.06 152.18 0 4 4 2488.46 151.12 0 -4 4 2477.98 151.70 0 4 4 2322.60 150.77 0 -4 -5 562.88 36.13 0 4 -5 490.22 34.55 0 4 -5 517.73 34.96 0 -4 -5 456.66 34.16 0 -4 5 480.46 34.28 0 4 5 507.57 33.58 0 4 5 460.33 33.98 0 -4 5 496.61 34.85 0 4 -6 692.39 46.45 0 4 -6 667.15 45.89 0 -4 -6 706.25 46.37 0 -4 -6 594.52 45.65 0 4 6 675.10 46.37 0 -4 6 681.46 45.83 0 4 6 693.65 42.43 0 -4 6 764.53 47.26 0 4 -7 268.61 21.95 0 -4 -7 321.33 24.76 0 -4 -7 237.95 21.49 0 -4 7 267.50 22.39 0 4 7 311.96 23.68 0 4 7 283.38 18.23 0 4 -8 664.47 43.84 0 4 -8 735.71 44.44 0 -4 -8 575.76 44.99 0 -4 -8 692.48 44.57 0 4 8 594.31 38.44 0 -4 8 568.69 43.63 0 4 9 11.59 2.85 0 -4 9 12.28 3.11 0 -4 9 22.77 5.36 0 4 9 16.86 4.02 0 4 -9 18.53 5.08 0 4 9 12.13 2.92 0 4 9 13.73 2.95 0 -4 -9 12.27 4.64 0 -4 9 9.34 4.59 0 -4 10 31.54 5.06 0 -4 10 27.39 6.29 0 4 10 31.29 4.63 0 4 10 33.46 5.80 0 4 10 30.65 4.50 0 4 10 36.57 5.03 0 4 -10 35.28 7.14 0 -4 -10 48.41 8.42 0 -4 10 36.15 7.88 0 -4 10 33.73 4.61 0 4 11 1.96 2.63 0 4 11 3.07 2.86 0 4 11 6.25 3.99 0 -4 11 0.77 4.23 0 4 11 2.15 2.45 0 -4 11 3.44 2.85 0 -4 11 4.61 2.82 0 -4 11 6.91 4.62 0 4 12 12.99 3.65 0 4 12 26.55 5.00 0 -4 12 15.57 5.85 0 -4 12 16.62 4.34 0 4 12 21.04 4.52 0 4 12 17.91 4.92 0 -4 12 23.16 4.24 0 4 13 4.17 3.17 0 4 13 0.56 3.23 0 4 13 -3.44 2.94 0 4 13 2.57 3.95 0 -4 13 5.07 4.73 0 -4 13 1.70 3.27 0 -4 13 -4.46 2.83 0 4 14 89.09 9.86 0 4 14 91.60 9.16 0 4 14 92.30 9.23 0 -4 14 87.41 9.51 0 -4 14 81.21 8.58 0 4 14 78.56 9.94 0 -4 14 95.62 11.87 0 4 15 17.54 4.26 0 4 15 25.38 4.42 0 -4 15 16.44 3.83 0 4 16 194.49 14.82 0 -4 16 184.04 14.43 0 4 17 1.05 1.82 0 -4 17 0.66 1.92 0 5 0 -0.46 1.55 0 -5 0 0.46 1.77 0 5 0 6.21 2.14 0 5 0 -0.36 1.13 0 -5 0 -0.43 1.78 0 -5 0 -0.53 1.69 0 5 0 2.17 1.23 0 5 0 0.38 1.21 0 -5 0 -0.43 1.36 0 -5 1 5.80 2.46 0 5 1 5.09 2.36 0 5 1 3.69 1.57 0 5 -1 6.99 2.43 0 5 -1 2.92 2.01 0 -5 -1 4.29 2.27 0 5 -1 6.80 2.17 0 5 1 4.88 2.26 0 -5 -1 2.97 1.50 0 -5 -1 4.83 2.49 0 -5 1 8.26 3.03 0 -5 1 6.33 2.35 0 5 1 6.30 2.08 0 -5 1 4.13 1.96 0 5 1 1.57 1.58 0 -5 -1 2.81 1.72 0 5 -1 2.97 1.54 0 5 -2 52.77 7.06 0 5 2 55.28 6.92 0 -5 -2 80.39 8.02 0 5 -2 62.22 7.07 0 5 2 78.41 8.08 0 5 -2 89.69 7.97 0 -5 -2 47.34 6.22 0 -5 -2 78.90 8.22 0 -5 -2 85.00 7.28 0 -5 2 65.46 7.85 0 5 2 57.81 6.50 0 5 -2 65.48 6.63 0 -5 2 64.26 7.25 0 5 2 65.74 6.81 0 -5 2 64.85 7.07 0 -5 -3 562.43 39.44 0 5 -3 631.39 39.06 0 5 -3 641.45 39.75 0 5 -3 521.24 39.17 0 5 3 713.55 40.30 0 5 3 672.26 40.26 0 -5 -3 667.64 39.10 0 -5 -3 468.21 38.92 0 -5 -3 673.54 39.42 0 5 3 659.79 39.25 0 -5 3 567.42 39.00 0 5 3 536.74 38.26 0 -5 3 487.86 38.65 0 5 -4 528.17 35.56 0 5 4 564.65 35.30 0 -5 -4 563.55 35.95 0 5 4 627.40 37.31 0 5 -4 520.65 35.28 0 -5 -4 469.86 35.06 0 -5 -4 431.11 34.00 0 5 4 507.46 34.50 0 -5 4 481.25 34.76 0 5 4 469.03 33.79 0 -5 4 484.55 34.66 0 5 4 597.84 35.10 0 -5 -5 1677.40 93.66 0 5 -5 1536.30 92.56 0 5 -5 1679.47 93.12 0 -5 -5 1473.15 91.89 0 -5 5 1398.49 91.87 0 -5 5 1485.84 92.01 0 5 5 1623.51 92.06 0 5 5 1697.76 91.56 0 5 5 1482.00 87.94 0 5 -6 96.81 10.16 0 -5 -6 100.22 11.13 0 5 -6 81.26 9.67 0 -5 -6 71.96 9.31 0 -5 -6 83.12 9.85 0 -5 6 85.51 9.52 0 -5 6 83.90 10.03 0 5 6 77.39 6.55 0 5 6 83.28 9.54 0 5 -7 355.10 25.36 0 5 -7 300.66 24.74 0 -5 -7 295.79 24.57 0 -5 7 320.24 24.47 0 5 7 320.07 25.42 0 -5 7 304.19 25.02 0 5 7 345.67 20.56 0 -5 8 2.58 3.41 0 -5 8 1.15 1.78 0 5 8 0.64 1.73 0 5 8 3.86 2.76 0 5 -8 0.90 2.12 0 5 -8 2.60 3.04 0 5 8 0.93 1.88 0 -5 -8 2.19 4.02 0 -5 -8 2.74 2.90 0 5 8 3.39 1.66 0 -5 8 -0.95 2.66 0 -5 9 499.24 33.48 0 5 9 495.32 33.14 0 5 9 593.87 33.24 0 5 9 509.72 33.18 0 5 -9 418.49 36.91 0 -5 -9 569.32 39.63 0 -5 9 482.44 36.03 0 5 9 474.01 34.04 0 5 9 527.19 32.62 0 -5 9 498.07 38.95 0 -5 10 120.31 10.80 0 5 10 125.14 10.51 0 5 10 104.10 10.03 0 5 -10 116.30 14.13 0 5 10 125.30 10.13 0 -5 -10 143.80 15.86 0 -5 10 105.56 14.83 0 5 10 107.04 11.36 0 -5 10 127.11 13.28 0 -5 11 1022.98 62.09 0 5 11 1028.63 61.59 0 5 11 981.62 60.97 0 5 11 990.96 60.84 0 5 -11 1200.53 69.68 0 5 11 1106.95 61.88 0 5 11 858.42 61.92 0 -5 11 1004.93 65.10 0 -5 11 978.74 69.73 0 5 12 213.26 17.25 0 5 12 214.50 16.65 0 -5 12 239.89 18.02 0 5 12 239.13 17.42 0 -5 12 216.57 20.10 0 5 12 204.14 18.03 0 5 13 575.98 37.72 0 5 13 533.79 36.59 0 -5 13 566.99 37.84 0 5 13 578.70 37.42 0 5 13 541.44 38.14 0 5 14 17.41 4.36 0 5 14 7.96 3.95 0 -5 14 14.61 4.33 0 5 14 11.40 3.73 0 -5 14 9.41 3.39 0 5 15 147.45 11.92 0 5 15 122.83 11.63 0 -5 15 139.49 11.52 0 5 16 13.15 3.42 0 5 17 50.87 5.70 0 -6 0 1956.54 93.36 0 6 0 1286.26 89.63 0 6 0 1121.48 90.33 0 6 0 1591.99 91.84 0 -6 0 1812.92 92.05 0 -6 0 1657.94 92.84 0 -6 0 1517.38 90.90 0 6 0 1278.90 89.71 0 -6 -1 1.80 2.20 0 6 -1 4.42 2.21 0 6 -1 4.81 2.55 0 6 1 4.93 2.62 0 -6 1 4.88 2.59 0 6 -1 5.31 2.58 0 6 1 1.76 2.16 0 -6 1 6.25 3.04 0 -6 -1 0.68 2.51 0 -6 -1 4.27 2.27 0 -6 1 3.38 2.53 0 -6 -1 4.99 2.19 0 -6 1 5.08 2.40 0 6 1 4.47 2.30 0 6 1 3.93 2.03 0 6 -1 3.78 1.95 0 6 -2 1440.39 102.59 0 6 -2 2143.53 103.98 0 6 -2 1687.05 103.14 0 6 2 1447.19 102.64 0 -6 -2 1184.02 101.57 0 6 2 1849.26 104.12 0 -6 -2 1568.02 101.52 0 -6 -2 1449.70 103.17 0 -6 2 1805.01 104.90 0 -6 -2 1866.44 103.09 0 6 2 1772.63 102.60 0 -6 2 2205.73 104.87 0 6 -2 1656.71 101.74 0 6 2 1804.42 102.37 0 -6 -3 25.08 5.35 0 6 -3 33.49 5.88 0 6 -3 55.76 6.74 0 6 3 29.09 5.52 0 6 3 42.73 6.45 0 -6 -3 50.72 7.27 0 -6 3 28.18 6.25 0 -6 -3 43.09 5.85 0 6 3 33.08 5.44 0 6 3 39.23 5.67 0 -6 3 41.47 5.99 0 -6 3 47.00 6.46 0 -6 -4 1093.29 65.48 0 6 -4 1065.67 65.34 0 6 -4 1035.61 64.68 0 6 4 1041.81 64.76 0 -6 -4 1013.83 63.93 0 -6 -4 1028.76 65.38 0 -6 4 989.16 64.03 0 -6 4 874.71 63.75 0 6 4 944.84 63.20 0 6 4 985.17 59.96 0 6 -5 5.25 2.86 0 6 -5 2.34 2.19 0 6 -5 2.02 2.14 0 -6 -5 2.42 2.84 0 -6 -5 5.53 3.35 0 -6 -5 15.35 4.36 0 6 5 1.75 2.06 0 6 5 2.56 2.25 0 6 5 3.18 1.47 0 -6 5 3.54 2.71 0 -6 5 5.07 2.87 0 6 -6 558.87 39.19 0 -6 -6 396.01 37.75 0 6 -6 581.87 39.43 0 6 -6 553.15 38.50 0 -6 -6 501.72 38.78 0 -6 -6 724.72 40.61 0 6 6 557.05 33.92 0 -6 6 517.36 38.40 0 -6 6 533.04 38.42 0 6 6 515.71 36.98 0 6 6 580.12 38.79 0 -6 7 184.64 13.86 0 -6 7 193.00 14.19 0 -6 7 182.22 13.69 0 -6 -7 177.08 18.75 0 6 -7 247.59 19.30 0 6 7 188.03 14.11 0 6 -7 244.80 19.70 0 -6 -7 160.68 17.24 0 -6 7 180.43 17.95 0 -6 7 197.68 18.14 0 6 7 222.79 14.01 0 6 7 182.11 18.10 0 6 8 165.30 13.45 0 -6 8 197.31 13.72 0 6 -8 196.08 18.48 0 6 -8 201.75 18.39 0 6 8 178.03 13.63 0 -6 8 202.06 18.99 0 6 8 201.69 13.51 0 -6 9 142.53 11.86 0 6 9 146.56 12.22 0 6 -9 146.73 16.36 0 6 -9 175.55 17.26 0 6 9 149.28 12.24 0 -6 -9 202.67 18.63 0 -6 9 165.41 17.68 0 6 9 154.05 11.75 0 6 10 1.29 2.27 0 6 10 2.12 2.53 0 6 -10 2.28 3.99 0 -6 -10 -1.26 3.53 0 -6 10 2.63 4.16 0 6 10 1.75 2.09 0 6 11 117.39 10.85 0 6 11 115.83 10.63 0 -6 11 140.25 11.73 0 6 11 111.69 10.93 0 6 11 120.66 10.57 0 6 -11 112.00 14.84 0 6 -11 129.28 15.62 0 -6 -11 146.11 17.57 0 -6 11 120.53 16.54 0 6 12 135.42 12.10 0 6 12 120.22 11.21 0 -6 12 146.78 12.52 0 6 12 137.48 11.71 0 6 12 129.41 11.86 0 6 13 2.15 3.45 0 6 13 -0.89 2.96 0 6 13 1.01 2.49 0 -6 13 -0.55 2.92 0 6 14 204.00 16.46 0 6 14 186.93 15.30 0 6 14 214.88 16.16 0 6 15 0.80 2.56 0 6 15 5.70 3.84 0 6 15 4.95 2.66 0 6 16 210.53 15.78 0 6 17 6.97 2.36 0 7 0 2.89 2.54 0 7 0 -0.74 2.34 0 -7 0 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84.93 0 -7 -5 1504.03 87.35 0 -7 -5 979.87 82.81 0 7 5 1391.60 84.74 0 7 5 1320.35 83.98 0 -7 5 1239.29 84.84 0 7 5 1401.23 79.84 0 -7 6 3.72 1.79 0 -7 6 2.48 1.94 0 -7 6 2.37 1.54 0 -7 -6 1.04 3.29 0 7 -6 2.91 2.72 0 7 -6 2.54 3.10 0 7 6 1.54 1.85 0 7 -6 0.93 2.96 0 -7 -6 -1.01 2.61 0 -7 -6 1.75 3.22 0 7 6 2.69 1.80 0 -7 6 6.36 2.88 0 7 6 4.24 3.11 0 7 6 5.83 2.89 0 -7 7 1390.46 92.93 0 -7 7 1542.28 93.58 0 -7 7 1392.14 92.76 0 7 -7 1647.19 99.99 0 7 7 1474.42 93.19 0 7 -7 1907.65 100.88 0 -7 -7 1956.65 103.44 0 -7 -7 1808.50 101.48 0 -7 -7 1932.67 101.31 0 -7 7 1593.22 99.41 0 7 7 1552.26 92.85 0 7 7 1534.09 99.34 0 -7 8 15.78 3.24 0 -7 8 20.69 3.77 0 7 -8 25.82 6.29 0 7 8 21.96 4.07 0 7 -8 13.01 4.87 0 -7 -8 23.11 6.27 0 -7 8 13.56 4.95 0 7 8 32.70 7.56 0 -7 8 20.06 6.23 0 7 8 28.72 3.83 0 7 9 1400.41 86.70 0 -7 9 1388.67 86.52 0 7 -9 1494.86 93.63 0 7 9 1508.65 87.03 0 7 -9 1373.14 93.29 0 -7 -9 1416.88 93.94 0 -7 9 1465.33 94.53 0 7 9 1386.06 86.12 0 7 10 96.39 9.06 0 -7 10 85.34 8.66 0 7 10 94.31 8.99 0 7 10 93.71 9.12 0 7 -10 94.65 13.13 0 -7 -10 81.67 13.35 0 7 10 90.20 8.41 0 -7 10 91.86 13.93 0 7 11 999.75 59.73 0 7 11 887.20 59.20 0 -7 11 985.90 59.58 0 7 11 908.18 59.23 0 7 12 217.75 16.85 0 7 12 221.72 16.76 0 7 12 195.76 16.18 0 7 13 866.77 53.61 0 7 13 820.88 53.09 0 7 13 814.32 52.88 0 7 14 86.54 9.19 0 7 14 78.97 8.44 0 7 15 584.34 38.16 0 7 15 571.01 37.55 0 7 16 9.44 2.97 0 8 0 1720.55 93.39 0 -8 0 1761.57 93.74 0 8 0 1727.15 93.62 0 -8 0 1201.80 91.61 0 8 0 1501.38 90.44 0 -8 0 1063.90 88.72 0 8 1 376.79 27.08 0 8 1 197.34 23.40 0 8 -1 337.99 26.09 0 8 -1 318.52 25.83 0 -8 -1 310.66 25.70 0 -8 1 285.22 26.28 0 -8 -1 280.03 24.36 0 -8 -1 425.36 29.25 0 8 1 323.08 24.64 0 -8 1 373.04 26.10 0 8 -1 349.19 24.80 0 8 2 835.06 58.12 0 8 -2 734.10 57.34 0 8 -2 825.69 56.69 0 -8 -2 729.75 56.93 0 8 2 998.82 59.40 0 8 -2 882.84 58.04 0 -8 -2 868.91 57.12 0 -8 -2 710.60 57.94 0 -8 2 868.48 60.17 0 8 2 1005.41 57.70 0 -8 2 1008.59 58.79 0 8 -3 119.05 13.30 0 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171.47 18.69 0 8 7 224.83 20.83 0 8 7 210.53 14.49 0 -8 8 121.67 10.62 0 -8 8 132.81 11.03 0 8 8 116.78 10.76 0 8 -8 109.43 14.67 0 8 -8 154.94 16.19 0 -8 -8 149.17 16.53 0 8 8 141.73 17.32 0 -8 8 122.13 15.16 0 8 8 135.00 10.70 0 -8 9 3.00 2.61 0 -8 9 4.13 2.44 0 8 -9 1.17 3.52 0 8 -9 4.98 3.73 0 8 9 2.62 3.00 0 -8 -9 6.45 4.52 0 8 9 5.31 2.38 0 8 10 80.42 8.22 0 -8 10 65.95 7.53 0 8 10 66.80 7.66 0 8 10 63.09 7.07 0 8 11 0.98 2.93 0 8 11 0.48 2.66 0 -8 11 1.45 2.85 0 8 11 -0.48 2.48 0 8 12 136.10 11.58 0 8 12 107.20 10.62 0 8 12 122.03 11.05 0 8 12 116.14 10.73 0 8 13 5.99 3.48 0 8 13 6.40 2.93 0 8 13 9.93 3.56 0 8 14 223.00 16.74 0 8 14 207.85 16.13 0 8 14 203.84 15.93 0 8 15 23.49 4.59 0 8 15 26.51 4.31 0 8 16 265.89 18.48 0 9 0 4.26 3.56 0 -9 0 1.09 3.06 0 -9 0 -0.31 1.95 0 -9 0 3.83 3.57 0 9 0 1.67 2.16 0 -9 -1 30.12 4.09 0 9 -1 18.20 5.88 0 -9 1 31.93 4.27 0 9 1 23.72 6.55 0 -9 -1 28.35 6.82 0 -9 -1 16.53 6.08 0 -9 1 46.50 9.45 0 9 -1 25.24 5.48 0 -9 1 37.00 6.82 0 9 1 27.36 6.08 0 9 -2 37.08 8.26 0 9 2 38.23 8.31 0 -9 2 44.31 5.27 0 9 -2 51.56 8.42 0 -9 -2 39.23 8.17 0 -9 -2 55.48 5.73 0 -9 -2 50.92 10.03 0 -9 2 55.38 10.69 0 9 2 74.03 9.34 0 -9 2 70.84 9.56 0 -9 3 150.45 11.85 0 -9 -3 158.62 11.73 0 -9 -3 113.75 15.19 0 9 -3 197.01 18.27 0 9 -3 126.65 14.90 0 -9 3 139.40 11.20 0 -9 -3 184.71 19.17 0 -9 3 138.18 15.60 0 9 3 153.15 15.39 0 -9 4 6.18 2.56 0 -9 4 8.10 2.51 0 -9 -4 10.58 5.13 0 9 -4 -1.15 3.67 0 -9 4 7.91 2.48 0 9 -4 9.31 4.09 0 -9 -4 12.99 5.66 0 9 4 8.28 4.35 0 9 4 6.42 4.00 0 9 4 5.31 2.15 0 -9 4 7.51 3.77 0 -9 5 233.44 17.80 0 -9 5 292.18 18.93 0 -9 -5 287.10 25.19 0 9 5 231.49 17.67 0 9 -5 236.12 23.38 0 9 -5 196.40 21.69 0 -9 -5 191.82 23.02 0 9 5 282.76 23.31 0 9 5 286.59 17.93 0 9 5 263.26 22.64 0 -9 5 244.12 23.20 0 -9 6 17.01 3.60 0 -9 6 24.93 4.07 0 9 -6 18.96 5.49 0 -9 -6 14.65 5.91 0 9 6 20.34 3.88 0 9 -6 16.40 5.37 0 9 -6 14.74 5.47 0 -9 -6 30.98 7.14 0 -9 -6 16.18 5.81 0 -9 6 12.99 4.96 0 9 6 20.09 3.45 0 9 6 27.24 6.27 0 9 6 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147.32 12.11 0 11 12 133.92 11.89 0 11 12 169.56 12.55 0 11 13 222.87 16.36 0 11 13 229.97 16.55 0 11 13 229.72 16.52 0 11 14 214.53 15.44 0 11 14 219.48 15.51 0 12 0 7.34 3.22 0 12 0 8.18 2.79 0 -12 0 6.16 2.91 0 12 1 20.74 4.03 0 12 -1 17.53 3.90 0 12 1 17.92 3.49 0 -12 1 18.86 3.94 0 -12 -1 13.58 3.57 0 -12 -2 198.30 15.60 0 -12 2 221.30 15.92 0 12 -2 202.98 15.86 0 -12 3 300.00 20.74 0 -12 -3 274.16 20.53 0 12 -3 318.18 21.25 0 -12 3 279.01 20.67 0 -12 4 272.96 21.68 0 12 -4 319.35 22.11 0 -12 4 348.81 22.40 0 -12 5 55.62 6.64 0 12 -5 67.49 6.88 0 -12 5 45.91 6.33 0 -12 6 482.82 32.33 0 -12 6 515.73 32.64 0 12 -6 427.25 31.44 0 12 6 520.75 32.05 0 -12 7 76.53 8.49 0 -12 7 83.06 8.49 0 12 7 84.04 8.09 0 -12 8 114.45 10.13 0 12 8 93.23 9.51 0 -12 8 110.26 10.10 0 12 8 104.43 9.75 0 -12 9 52.68 6.46 0 -12 9 48.48 6.29 0 12 9 40.51 5.67 0 12 9 41.84 5.82 0 12 9 45.81 5.98 0 -12 10 8.01 3.38 0 12 10 14.12 3.43 0 12 10 10.26 3.16 0 12 10 10.15 3.38 0 12 11 -0.38 2.03 0 12 11 0.38 2.07 0 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-4 2 2510.87 140.22 4 -4 -2 2908.75 141.19 4 -4 -2 2242.96 137.36 4 4 -2 2003.64 135.64 4 -4 -2 1954.52 138.20 -4 -4 2 1983.55 136.68 -4 -4 2 2633.10 137.06 -4 4 2 2317.04 136.32 -4 4 1 6.95 2.61 4 4 -1 18.27 4.32 -4 4 1 17.64 3.76 4 4 -1 14.51 3.64 -4 4 1 13.01 3.77 -4 -4 1 11.22 3.37 -4 -4 1 18.26 4.13 4 -4 -1 11.88 3.25 -4 4 1 9.90 2.78 4 -4 -1 10.02 3.25 4 4 -1 14.31 3.06 4 -4 -1 8.74 3.33 -4 4 1 9.84 2.56 -4 -4 1 17.63 3.24 -4 -4 1 12.38 3.52 -4 4 0 1375.56 93.94 -4 4 0 1234.56 93.16 -4 -4 0 1536.22 95.42 4 4 0 1672.71 95.07 -4 4 0 1334.02 94.35 4 4 0 1869.34 96.66 -4 -4 0 1402.57 94.41 -4 4 0 1312.04 93.99 4 -4 0 1675.74 95.56 4 -4 0 1597.15 96.03 4 4 0 1839.74 94.12 4 -4 0 1807.97 95.92 4 4 0 1578.93 93.29 -4 4 0 1606.87 93.67 -4 -4 0 1676.42 93.44 -4 -4 0 1483.87 94.68 -4 -4 -1 8.10 3.61 -4 -4 -1 18.72 4.12 -4 4 -1 10.00 2.35 -4 4 -1 4.96 2.21 4 4 1 9.46 3.35 -4 4 -1 6.88 2.34 -4 4 -1 11.06 3.01 -4 -4 -1 12.41 3.28 4 -4 1 7.15 3.01 -4 4 -1 9.94 3.08 -4 -4 -1 11.20 3.01 4 -4 1 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1228.43 76.64 -10 4 -4 953.16 77.14 -10 -4 -4 1006.16 77.66 10 4 4 1117.28 68.12 -10 4 -4 1300.13 79.11 -10 -4 -4 1058.21 76.96 10 -4 5 151.36 17.23 10 -4 5 160.03 12.60 -10 4 -5 128.22 18.61 -10 -4 -5 154.24 13.72 -10 -4 -5 143.36 18.99 -10 4 -5 113.41 17.54 10 4 5 159.00 11.92 -10 4 -5 134.83 17.80 -10 -4 -5 116.41 17.09 10 -4 5 155.05 14.39 10 -4 6 810.31 52.49 -10 4 -6 726.07 61.97 -10 -4 -6 849.98 54.26 -10 4 -6 666.17 61.01 10 4 6 959.85 53.67 10 4 6 779.85 51.65 -10 4 -6 989.56 63.45 10 -4 6 880.86 55.78 10 -4 7 15.10 3.94 10 4 7 9.27 3.81 -10 -4 -7 15.30 4.36 10 4 7 16.84 3.38 -10 4 -7 10.39 5.27 10 -4 7 19.44 5.01 10 4 7 21.43 7.80 -10 -4 -8 407.28 30.83 10 4 8 480.56 30.54 10 -4 8 448.35 29.63 10 -4 8 489.17 32.87 10 -4 8 380.93 30.17 10 4 9 6.83 3.84 10 -4 9 4.18 3.02 10 -4 9 8.05 4.17 10 -4 9 5.09 3.29 10 4 10 386.30 25.50 10 -4 10 316.81 24.27 10 4 10 337.38 26.08 10 -4 10 377.01 27.18 10 -4 10 409.30 26.51 10 4 11 4.16 3.03 10 -4 11 5.80 2.94 10 4 11 6.76 3.44 10 -4 11 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4.17 -18 1 0 17.54 3.80 18 -1 0 21.63 4.07 18 1 0 10.62 3.42 18 -1 1 217.60 15.40 18 1 1 190.16 14.94 -18 -1 -1 213.61 15.51 -18 1 -1 207.95 15.37 18 -1 2 9.69 3.23 18 1 2 4.97 2.92 -18 -1 -2 11.39 3.31 -18 1 -2 6.68 2.69 18 -1 2 7.47 2.88 18 1 2 9.68 3.07 18 -1 3 247.17 17.38 18 1 3 201.31 16.79 -18 -1 -3 244.35 16.99 18 1 3 266.03 17.29 -18 -1 -3 220.49 17.14 -18 1 -3 231.34 17.23 18 -1 4 -0.59 2.07 18 1 4 -1.17 2.17 -18 -1 -4 0.57 2.15 -18 1 -4 -1.68 2.24 -18 -1 -4 -0.62 2.03 -18 1 -4 -0.61 2.00 18 -1 5 347.18 21.35 18 1 5 347.82 21.37 -18 -1 -5 325.17 21.31 -18 1 -5 386.85 21.67 18 -1 5 284.62 21.16 18 1 5 265.98 20.95 18 -1 6 5.18 1.84 18 1 6 3.01 1.80 -18 -1 -6 3.81 2.13 -18 1 -6 4.24 2.06 18 -1 6 1.86 1.57 18 1 6 3.25 1.71 -18 -2 9 1.98 1.80 -18 2 9 5.16 2.23 -18 -2 9 2.70 1.80 -18 -2 8 161.77 12.80 -18 -2 8 166.46 12.72 -18 2 8 174.71 12.79 -18 -2 7 3.95 2.15 -18 2 7 4.35 1.92 -18 -2 7 -0.38 2.44 -18 -2 6 497.12 32.14 -18 -2 6 460.50 31.57 -18 2 6 457.30 31.60 -18 -2 6 453.23 30.94 -18 2 6 550.25 31.45 -18 -2 5 5.77 2.93 -18 2 5 2.07 2.56 -18 -2 5 5.32 3.08 -18 -2 5 7.67 2.81 -18 2 5 5.98 2.49 18 2 -5 2.01 1.92 -18 -2 4 653.68 22.18 -18 -2 4 605.25 20.98 -18 2 4 573.99 20.51 -18 -2 4 609.37 19.33 -18 2 4 634.20 19.55 -18 2 3 9.31 3.13 -18 -2 3 3.99 2.91 -18 -2 3 5.27 3.06 -18 -2 3 5.72 2.33 -18 2 3 5.66 2.05 18 -2 -3 8.81 2.20 18 2 -3 7.83 2.20 -18 2 2 306.13 21.25 -18 -2 2 371.20 22.21 18 -2 -2 262.82 19.98 -18 -2 2 384.63 21.16 -18 2 2 448.92 21.76 -18 2 1 27.99 4.78 -18 -2 1 33.62 5.12 18 -2 -1 47.69 5.19 18 2 -1 31.29 4.46 -18 -2 1 48.66 5.40 -18 2 1 37.44 4.73 18 2 0 492.54 36.74 -18 -2 0 567.94 37.28 -18 2 0 593.05 37.35 18 -2 1 12.74 3.55 18 2 1 6.44 3.17 -18 -2 -1 17.80 3.77 -18 2 -1 15.68 3.50 18 -2 1 15.88 3.44 18 2 1 14.75 3.25 18 -2 2 482.23 27.09 18 2 2 378.41 26.26 18 -2 2 404.42 26.26 18 2 2 320.30 25.62 -18 -2 -2 476.38 26.99 -18 2 -2 386.60 26.33 18 -2 3 0.94 2.25 18 2 3 2.49 2.33 -18 -2 -3 2.03 2.36 -18 -2 -3 2.59 2.32 -18 2 -3 2.84 2.19 18 -2 3 4.48 2.15 18 2 3 2.04 2.07 18 -2 4 254.36 17.29 18 2 4 224.67 17.02 -18 -2 -4 281.94 17.50 18 -2 5 6.96 2.15 18 2 5 8.37 2.30 -18 -2 -5 4.37 2.25 -18 2 -5 6.01 2.24 18 -2 5 5.71 2.17 18 2 5 6.21 2.17 18 2 6 27.62 3.27 -18 -2 -6 25.44 3.42 18 2 6 17.39 2.95 -18 -3 9 179.63 13.11 -18 3 8 0.29 1.53 -18 -3 8 3.34 2.23 -18 -3 7 94.27 8.67 -18 3 7 91.38 8.15 -18 -3 6 1.06 1.98 -18 3 6 2.15 2.21 -18 -3 6 1.21 2.41 -18 -3 5 16.24 3.73 -18 3 5 8.76 3.00 -18 -3 5 15.83 3.78 -18 -3 5 13.20 3.05 -18 -3 4 0.40 2.22 -18 3 4 1.99 2.38 -18 -3 4 -0.45 2.46 -18 -3 4 -2.89 2.47 -18 3 3 9.04 3.19 -18 -3 3 8.19 3.27 -18 -3 3 5.53 3.26 -18 -3 3 13.90 3.16 18 3 -3 4.66 2.53 -18 3 2 25.47 4.33 -18 -3 2 25.49 4.66 -18 -3 2 25.33 4.09 -18 3 1 30.58 4.80 -18 -3 1 29.04 4.87 -18 -3 1 30.59 4.42 -18 3 0 6.22 3.20 -18 -3 0 9.20 3.25 -18 -3 0 9.46 2.92 18 3 0 9.02 2.68 18 -3 1 43.99 5.45 18 3 1 31.69 4.83 -18 -3 -2 5.40 2.49 18 -3 2 0.31 2.35 18 3 2 -0.31 2.46 18 -3 3 51.60 5.46 18 3 3 44.65 5.18 18 3 4 21.73 3.50 -18 -3 -4 32.13 3.94 -18 -3 -5 221.89 15.23 -18 -4 8 146.42 10.47 -18 -4 8 134.09 10.87 -18 -4 7 0.55 1.68 -18 -4 7 -0.69 2.06 -18 -4 6 240.84 16.15 -18 -4 6 209.91 16.37 -18 -4 5 3.62 2.26 -18 -4 5 2.39 2.42 -18 -4 4 302.00 20.99 -18 -4 4 309.89 21.73 -18 -4 3 1.45 2.31 -18 -4 3 0.43 2.43 -18 -4 2 255.94 17.91 -18 -4 2 233.42 18.19 -18 -4 1 1.14 2.40 -18 -4 0 348.42 23.81 -18 -4 -1 8.08 3.02 -18 -4 -2 208.63 15.41 -18 -4 -3 14.70 3.26 -18 -4 -4 47.37 4.89 -18 -4 -5 5.31 1.92 -18 -5 7 306.47 18.69 -18 -5 7 246.02 18.57 -18 -5 6 -0.29 1.69 -18 -5 6 1.66 1.95 -18 -5 5 72.85 7.04 -18 -5 5 79.90 7.62 -18 -5 4 4.66 2.37 -18 -5 4 4.43 2.57 -18 -5 3 -1.04 2.21 -18 -5 3 1.51 2.33 -18 -5 2 2.87 2.41 -18 -5 2 5.33 2.77 -18 -5 1 10.18 3.11 -18 -5 1 7.54 2.92 -18 -5 0 17.27 3.65 -18 -5 -1 42.94 5.40 -18 -5 -2 8.75 2.89 -18 -5 -3 57.16 6.27 18 -5 3 72.11 6.14 -18 -5 -4 1.73 1.66 -18 -5 -4 1.38 1.81 18 -5 4 2.92 1.62 -18 -6 6 277.81 17.72 -18 -6 6 243.87 17.57 -18 -6 5 21.64 3.42 -18 -6 4 334.30 22.25 -18 -6 3 18.95 3.43 -18 -6 2 356.25 23.79 -18 -6 1 131.86 10.65 -18 -6 0 279.83 19.32 -18 -6 -1 71.97 7.11 -18 -6 -2 173.63 12.89 -18 -6 -3 15.36 3.05 18 -6 3 22.02 2.99 -18 -7 4 -0.77 1.53 -18 -7 3 2.19 1.85 -18 -7 2 7.57 2.41 -18 -7 1 9.38 2.57 -18 -7 0 6.49 2.32 -18 -7 -1 85.09 7.42 -19 0 7 -0.29 1.51 -19 0 6 416.68 27.25 -19 0 5 -1.69 2.29 -19 0 5 0.33 1.92 -19 0 4 421.87 27.68 -19 0 4 414.69 27.76 -19 0 3 4.08 1.96 -19 0 3 -2.21 2.34 -19 0 3 -2.38 2.61 19 0 -3 -1.21 2.21 -19 0 2 192.50 14.39 -19 0 2 185.96 14.27 -19 0 1 3.05 2.02 -19 0 1 -2.14 2.21 19 0 -1 1.22 1.93 -19 0 0 55.45 5.49 19 0 0 44.04 5.27 19 0 1 -1.50 2.24 -19 0 -1 0.37 2.04 19 0 2 18.88 3.43 19 0 3 1.73 1.80 19 0 4 9.23 2.22 19 0 4 4.17 1.90 -19 -1 7 13.92 2.79 -19 1 7 16.76 2.87 -19 -1 7 14.08 2.81 -19 -1 6 2.77 1.98 -19 1 6 3.08 1.96 -19 -1 6 2.17 2.02 -19 -1 5 135.00 10.16 -19 -1 5 107.49 9.53 -19 1 5 110.87 9.63 -19 -1 4 -1.40 2.65 -19 1 4 1.75 2.19 -19 -1 4 0.72 2.23 -19 -1 3 189.59 14.71 -19 1 3 182.44 14.54 -19 -1 3 193.83 14.64 -19 -1 3 197.82 14.08 -19 1 3 209.42 14.19 -19 1 2 1.86 2.05 -19 -1 2 1.12 1.90 -19 1 2 0.36 2.15 -19 -1 2 1.17 2.44 -19 -1 2 4.50 1.94 -19 1 2 3.27 2.09 19 -1 -2 6.39 1.94 19 1 -2 4.18 1.87 -19 1 1 183.69 15.77 -19 -1 1 198.26 16.05 19 -1 -1 184.63 15.24 19 -1 0 -0.93 2.30 19 1 0 -2.15 2.43 -19 1 0 3.69 2.07 -19 -1 0 1.12 2.12 19 -1 1 290.13 16.73 19 1 1 259.16 16.34 -19 1 -1 172.30 15.96 -19 -1 -1 207.80 16.38 19 -1 2 3.01 1.77 19 1 2 2.98 1.82 19 -1 3 351.54 22.12 19 1 3 326.83 21.95 19 -1 4 0.21 1.81 19 1 4 1.25 1.66 19 1 4 1.35 1.63 -19 -2 7 1.29 1.60 -19 2 7 2.60 1.70 -19 -2 7 3.60 1.90 -19 -2 6 212.19 14.89 -19 -2 6 211.41 14.61 -19 2 6 190.55 14.41 -19 -2 5 13.09 2.97 -19 2 5 6.87 2.45 -19 -2 5 6.72 2.63 -19 -2 4 109.21 9.44 -19 2 4 97.62 9.15 -19 -2 3 5.87 2.60 -19 2 3 7.92 2.88 -19 -2 3 11.59 3.10 -19 -2 2 71.37 7.49 -19 2 2 69.67 7.21 -19 -2 2 75.74 7.38 -19 2 1 4.60 2.73 -19 -2 1 2.50 2.75 19 -2 0 -0.30 2.21 19 2 0 2.03 2.15 -19 2 0 -0.70 2.56 -19 -2 0 -4.58 2.69 19 -2 1 1.68 2.19 19 2 1 3.02 1.97 -19 2 -1 1.35 2.08 -19 -2 -1 3.07 2.53 19 -2 2 9.19 2.47 19 2 2 6.29 2.24 19 -2 3 12.43 2.49 19 2 3 10.72 2.39 -19 -3 7 11.11 2.49 -19 3 6 18.47 3.06 -19 -3 6 23.62 3.63 -19 -3 5 129.47 9.39 -19 3 5 84.81 8.16 -19 3 4 -0.59 2.29 -19 -3 4 4.43 2.36 -19 -3 3 150.05 11.20 -19 3 3 119.76 10.33 -19 3 2 7.94 2.56 -19 -3 2 9.43 3.27 19 3 -1 103.17 9.59 -19 3 1 129.91 10.34 19 3 0 27.73 3.99 -19 3 0 39.61 4.80 19 3 1 161.47 11.71 -19 3 -1 161.04 12.24 -19 -4 6 300.87 20.06 -19 -4 5 8.15 2.47 -19 -4 4 189.52 13.88 -19 -4 3 10.26 2.78 -19 -4 2 138.31 11.10 -19 -4 1 19.49 3.71 -19 -4 0 53.43 5.82 -19 -4 -1 7.48 2.51 -19 -5 3 153.60 12.38 -19 -5 3 213.69 13.29 -19 -5 2 4.29 2.00 -19 -5 2 -0.55 1.83 -19 -5 1 164.08 11.95 -20 0 4 3.05 1.83 -20 0 3 -1.33 2.01 -20 0 2 13.11 2.81 -20 0 2 14.68 2.85 20 0 -1 -1.14 1.73 -20 0 1 -0.82 1.94 -20 0 1 -0.54 1.67 -20 0 0 84.41 7.32 -20 -1 3 263.33 18.08 -20 -1 3 259.65 17.96 -20 1 3 278.46 18.12 20 -1 -2 19.58 3.10 20 1 -2 15.58 2.82 -20 1 2 18.34 3.16 -20 -1 2 19.84 3.26 -20 -1 2 27.24 3.53 20 -1 -1 90.83 8.23 20 1 -1 84.41 8.06 -20 -1 1 140.54 9.41 -20 1 1 135.47 9.16 -20 -1 1 113.22 8.80 -20 1 0 1.30 1.80 -20 -1 0 2.87 1.92 -20 -2 2 1.62 1.85 0 0 0 0.00 0.00 TITL FRG4_128_auto_chhotan01 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 16.711607 14.071815 15.445363 90.0000 96.0976 90.0000 ZERR 41.00 0.000146 0.000109 0.000113 0.0000 0.0007 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N F P Ir UNIT 41.00 41.00 41.00 41.00 41.00 41.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.1; aver:100.0 TEMP -173 SIZE 0.09 0.21 0.37 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 15028 _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 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.35758(2) 0.49424(2) 0.72620(2) 0.01905(8) Uani 1 1 d . U . . . Fe1 Fe 0.05744(4) 0.21084(5) 0.73573(4) 0.02852(16) Uani 1 1 d . U . . . N1 N 0.44980(19) 0.4546(2) 0.81633(19) 0.0209(6) Uani 1 1 d . U . . . N2 N 0.2698(2) 0.5233(2) 0.6267(2) 0.0219(7) Uani 1 1 d . U . . . N3 N 0.34089(18) 0.6221(2) 0.79746(19) 0.0214(6) Uani 1 1 d . U . . . N4 N 0.26346(19) 0.4584(2) 0.80282(19) 0.0204(6) Uani 1 1 d . U . . . C1 C 0.4404(2) 0.4099(3) 0.8919(2) 0.0262(8) Uani 1 1 d . U . . . H1 H 0.3874 0.3988 0.9066 0.031 Uiso 1 1 calc R U . . . C2 C 0.5041(3) 0.3800(3) 0.9483(3) 0.0310(9) Uani 1 1 d . U . . . H2 H 0.4954 0.3489 1.0011 0.037 Uiso 1 1 calc R U . . . C3 C 0.5818(3) 0.3959(3) 0.9270(3) 0.0333(9) Uani 1 1 d . U . . . H3 H 0.6271 0.3751 0.9645 0.040 Uiso 1 1 calc R U . . . C4 C 0.5918(2) 0.4424(3) 0.8502(3) 0.0289(9) Uani 1 1 d . U . . . H4 H 0.6445 0.4548 0.8352 0.035 Uiso 1 1 calc R U . . . C5 C 0.5257(2) 0.4711(3) 0.7951(2) 0.0220(8) Uani 1 1 d . U . . . C6 C 0.5285(3) 0.5190(3) 0.7107(3) 0.0227(8) Uani 1 1 d . U . . . C7 C 0.5997(3) 0.5462(3) 0.6788(3) 0.0292(9) Uani 1 1 d . U . . . H7 H 0.6501 0.5328 0.7111 0.035 Uiso 1 1 calc R U . . . C8 C 0.5969(3) 0.5928(3) 0.5999(3) 0.0314(9) Uani 1 1 d . U . . . H8 H 0.6452 0.6116 0.5775 0.038 Uiso 1 1 calc R U . . . C9 C 0.5227(3) 0.6121(3) 0.5532(3) 0.0319(9) Uani 1 1 d . U . . . H9 H 0.5207 0.6441 0.4989 0.038 Uiso 1 1 calc R U . . . C10 C 0.4518(3) 0.5853(3) 0.5851(2) 0.0276(8) Uani 1 1 d . U . . . H10 H 0.4021 0.5996 0.5521 0.033 Uiso 1 1 calc R U . . . C11 C 0.4513(2) 0.5374(3) 0.6650(2) 0.0228(8) Uani 1 1 d . U . . . C12 C 0.2305(2) 0.6063(3) 0.6144(2) 0.0260(8) Uani 1 1 d . U . . . H12 H 0.2464 0.6579 0.6521 0.031 Uiso 1 1 calc R U . . . C13 C 0.1679(3) 0.6200(3) 0.5493(3) 0.0331(9) Uani 1 1 d . U . . . H13 H 0.1415 0.6797 0.5420 0.040 Uiso 1 1 calc R U . . . C14 C 0.1450(3) 0.5439(3) 0.4952(3) 0.0360(10) Uani 1 1 d . U . . . H14 H 0.1019 0.5505 0.4503 0.043 Uiso 1 1 calc R U . . . C15 C 0.1853(3) 0.4586(3) 0.5070(3) 0.0334(10) Uani 1 1 d . U . . . H15 H 0.1702 0.4065 0.4698 0.040 Uiso 1 1 calc R U . . . C16 C 0.2475(2) 0.4486(3) 0.5728(2) 0.0246(8) Uani 1 1 d . U . . . C17 C 0.2949(2) 0.3619(3) 0.5924(2) 0.0228(8) Uani 1 1 d . U . . . C18 C 0.2803(3) 0.2765(3) 0.5466(2) 0.0277(8) Uani 1 1 d . U . . . H18 H 0.2386 0.2731 0.4999 0.033 Uiso 1 1 calc R U . . . C19 C 0.3264(3) 0.1978(3) 0.5692(3) 0.0312(9) Uani 1 1 d . U . . . H19 H 0.3164 0.1396 0.5388 0.037 Uiso 1 1 calc R U . . . C20 C 0.3879(3) 0.2043(3) 0.6372(3) 0.0289(9) Uani 1 1 d . U . . . H20 H 0.4202 0.1501 0.6525 0.035 Uiso 1 1 calc R U . . . C21 C 0.4032(2) 0.2882(3) 0.6830(2) 0.0259(8) Uani 1 1 d . U . . . H21 H 0.4458 0.2906 0.7288 0.031 Uiso 1 1 calc R U . . . C22 C 0.3563(2) 0.3698(3) 0.6624(2) 0.0209(7) Uani 1 1 d . U . . . C23 C 0.3833(2) 0.7019(3) 0.7929(2) 0.0255(8) Uani 1 1 d . U . . . H23 H 0.4248 0.7032 0.7553 0.031 Uiso 1 1 calc R U . . . C24 C 0.3701(2) 0.7825(3) 0.8397(3) 0.0282(9) Uani 1 1 d . U . . . H24 H 0.4024 0.8376 0.8354 0.034 Uiso 1 1 calc R U . . . C25 C 0.3088(2) 0.7815(3) 0.8931(2) 0.0268(8) Uani 1 1 d . U . . . H25 H 0.2969 0.8367 0.9249 0.032 Uiso 1 1 calc R U . . . C26 C 0.2648(2) 0.6990(3) 0.8996(2) 0.0244(8) Uani 1 1 d . U . . . H26 H 0.2236 0.6964 0.9374 0.029 Uiso 1 1 calc R U . . . C27 C 0.2812(2) 0.6200(3) 0.8507(2) 0.0203(7) Uani 1 1 d . U . . . C28 C 0.2372(2) 0.5288(3) 0.8532(2) 0.0225(8) Uani 1 1 d . U . . . C29 C 0.1741(3) 0.5127(3) 0.9027(3) 0.0270(9) Uani 1 1 d . U . . . H29 H 0.1561 0.5623 0.9377 0.032 Uiso 1 1 calc R U . . . C30 C 0.1374(2) 0.4251(3) 0.9012(3) 0.0280(8) Uani 1 1 d . U . . . H30 H 0.0942 0.4143 0.9353 0.034 Uiso 1 1 calc R U . . . C31 C 0.1633(2) 0.3517(3) 0.8495(2) 0.0235(8) Uani 1 1 d . U . . . C32 C 0.2274(2) 0.3731(3) 0.8019(2) 0.0216(7) Uani 1 1 d . U . . . H32 H 0.2467 0.3245 0.7669 0.026 Uiso 1 1 calc R U . . . C33 C 0.1275(2) 0.2570(3) 0.8433(2) 0.0257(8) Uani 1 1 d . U . . . C34 C 0.1610(2) 0.1734(3) 0.8080(2) 0.0273(8) Uani 1 1 d . U . . . H34 H 0.2125 0.1684 0.7875 0.033 Uiso 1 1 calc R U . . . C35 C 0.1030(3) 0.0993(3) 0.8091(3) 0.0329(9) Uani 1 1 d . U . . . H35 H 0.1093 0.0360 0.7897 0.039 Uiso 1 1 calc R U . . . C36 C 0.0343(3) 0.1358(3) 0.8442(3) 0.0308(9) Uani 1 1 d . U . . . H36 H -0.0133 0.1013 0.8520 0.037 Uiso 1 1 calc R U . . . C37 C 0.0488(3) 0.2333(3) 0.8659(2) 0.0293(9) Uani 1 1 d . U . . . H37 H 0.0128 0.2750 0.8907 0.035 Uiso 1 1 calc R U . . . C38 C -0.0154(3) 0.3051(4) 0.6653(3) 0.0450(12) Uani 1 1 d . U . . . H38 H -0.0419 0.3576 0.6883 0.054 Uiso 1 1 calc R U . . . C39 C -0.0465(3) 0.2124(4) 0.6540(3) 0.0385(10) Uani 1 1 d . U . . . H39 H -0.0976 0.1912 0.6680 0.046 Uiso 1 1 calc R U . . . C40 C 0.0128(3) 0.1558(4) 0.6177(3) 0.0406(11) Uani 1 1 d . U . . . H40 H 0.0078 0.0904 0.6028 0.049 Uiso 1 1 calc R U . . . C41 C 0.0795(3) 0.2139(4) 0.6080(3) 0.0457(12) Uani 1 1 d . U . . . H41 H 0.1279 0.1943 0.5860 0.055 Uiso 1 1 calc R U . . . C42 C 0.0624(3) 0.3067(4) 0.6366(3) 0.0519(13) Uani 1 1 d . U . . . H42 H 0.0969 0.3603 0.6365 0.062 Uiso 1 1 calc R U . . . P1 P 0.83159(7) 0.38411(8) 0.85328(7) 0.0346(3) Uani 1 1 d . U . . . F1 F 0.8096(3) 0.4811(2) 0.8983(2) 0.0661(11) Uani 1 1 d . U . . . F2 F 0.85123(15) 0.28543(18) 0.80895(16) 0.0375(6) Uani 1 1 d . U . . . F3 F 0.75138(17) 0.3372(2) 0.8825(2) 0.0582(8) Uani 1 1 d . U . . . F4 F 0.78342(16) 0.4198(2) 0.76446(16) 0.0463(7) Uani 1 1 d . U . . . F5 F 0.91292(16) 0.42726(19) 0.82667(18) 0.0472(7) Uani 1 1 d . U . . . F6 F 0.87912(18) 0.34761(19) 0.94375(16) 0.0461(7) Uani 1 1 d . U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.02181(12) 0.01794(11) 0.01767(12) 0.00053(5) 0.00336(8) 0.00131(6) Fe1 0.0297(4) 0.0327(4) 0.0228(3) 0.0014(3) 0.0014(3) -0.0026(3) N1 0.0228(16) 0.0170(15) 0.0227(15) 0.0006(12) 0.0015(12) -0.0014(13) N2 0.0227(17) 0.0235(15) 0.0202(15) 0.0009(13) 0.0045(13) 0.0011(14) N3 0.0251(16) 0.0203(15) 0.0188(14) 0.0004(12) 0.0021(12) 0.0007(13) N4 0.0245(16) 0.0187(16) 0.0178(14) 0.0000(12) 0.0021(12) 0.0021(13) C1 0.027(2) 0.030(2) 0.0224(18) 0.0033(16) 0.0042(15) -0.0019(17) C2 0.035(2) 0.033(2) 0.0251(19) 0.0052(17) 0.0042(16) 0.0021(19) C3 0.029(2) 0.039(2) 0.030(2) 0.0051(18) -0.0041(17) 0.0047(19) C4 0.0219(19) 0.033(2) 0.032(2) 0.0026(17) 0.0033(16) 0.0029(17) C5 0.0244(19) 0.0155(17) 0.0270(19) -0.0029(15) 0.0063(15) -0.0013(16) C6 0.026(2) 0.0195(17) 0.0234(19) -0.0038(15) 0.0052(15) 0.0028(16) C7 0.027(2) 0.030(2) 0.032(2) -0.0022(17) 0.0075(16) -0.0014(18) C8 0.033(2) 0.032(2) 0.032(2) -0.0020(18) 0.0153(17) -0.0033(19) C9 0.044(2) 0.030(2) 0.0228(19) 0.0024(16) 0.0114(17) -0.0027(19) C10 0.037(2) 0.026(2) 0.0206(18) 0.0025(16) 0.0066(16) 0.0012(18) C11 0.0260(19) 0.0180(19) 0.0248(19) -0.0036(15) 0.0045(15) 0.0028(16) C12 0.030(2) 0.023(2) 0.0249(18) 0.0006(16) 0.0049(15) 0.0050(16) C13 0.037(2) 0.033(2) 0.030(2) 0.0042(17) 0.0020(17) 0.0075(19) C14 0.037(2) 0.040(3) 0.030(2) 0.0022(19) -0.0046(18) 0.006(2) C15 0.037(2) 0.035(2) 0.027(2) -0.0033(18) -0.0009(17) 0.001(2) C16 0.029(2) 0.0240(19) 0.0213(18) -0.0006(15) 0.0059(15) -0.0026(16) C17 0.029(2) 0.0213(18) 0.0189(17) 0.0003(14) 0.0066(14) -0.0008(16) C18 0.035(2) 0.029(2) 0.0198(18) -0.0023(16) 0.0072(16) -0.0033(18) C19 0.048(3) 0.022(2) 0.0251(19) -0.0038(16) 0.0124(17) -0.0017(19) C20 0.038(2) 0.021(2) 0.029(2) 0.0011(16) 0.0118(17) 0.0071(17) C21 0.029(2) 0.026(2) 0.0245(19) 0.0021(15) 0.0075(15) 0.0060(16) C22 0.0223(18) 0.0222(18) 0.0194(17) 0.0016(14) 0.0079(14) 0.0006(15) C23 0.026(2) 0.026(2) 0.0240(18) -0.0021(15) 0.0031(15) -0.0076(16) C24 0.029(2) 0.025(2) 0.030(2) 0.0000(16) 0.0023(16) -0.0046(17) C25 0.033(2) 0.024(2) 0.0225(18) -0.0038(15) 0.0001(16) 0.0023(17) C26 0.029(2) 0.026(2) 0.0173(17) 0.0002(15) 0.0010(15) 0.0040(16) C27 0.0210(18) 0.0215(18) 0.0176(16) -0.0001(14) -0.0020(13) 0.0021(15) C28 0.025(2) 0.0228(18) 0.0198(18) 0.0005(15) 0.0035(15) 0.0020(16) C29 0.033(2) 0.024(2) 0.025(2) -0.0032(15) 0.0076(17) 0.0022(17) C30 0.031(2) 0.027(2) 0.028(2) 0.0004(16) 0.0109(16) 0.0000(17) C31 0.0262(19) 0.0235(19) 0.0203(18) 0.0036(15) 0.0004(14) 0.0012(16) C32 0.0227(18) 0.0213(18) 0.0207(17) -0.0028(14) 0.0011(14) 0.0039(15) C33 0.028(2) 0.028(2) 0.0206(17) 0.0023(15) -0.0003(14) -0.0006(16) C34 0.027(2) 0.028(2) 0.0265(19) 0.0025(16) 0.0013(15) -0.0037(16) C35 0.045(2) 0.027(2) 0.026(2) 0.0012(16) 0.0018(17) -0.0035(18) C36 0.034(2) 0.030(2) 0.0284(19) 0.0041(17) 0.0024(16) -0.0067(18) C37 0.034(2) 0.031(2) 0.0230(18) 0.0018(17) 0.0043(16) -0.0014(18) C38 0.056(3) 0.050(3) 0.027(2) 0.009(2) -0.003(2) 0.013(2) C39 0.031(2) 0.055(3) 0.028(2) -0.002(2) -0.0043(17) 0.000(2) C40 0.039(2) 0.055(3) 0.0260(19) -0.009(2) -0.0040(17) 0.001(2) C41 0.035(2) 0.080(4) 0.0231(19) 0.002(2) 0.0054(18) -0.002(2) C42 0.052(3) 0.071(3) 0.030(2) 0.021(2) -0.008(2) -0.018(3) P1 0.0378(6) 0.0340(6) 0.0317(5) 0.0013(5) 0.0030(5) 0.0085(5) F1 0.106(3) 0.0438(16) 0.0471(18) -0.0046(14) 0.0015(19) 0.0367(18) F2 0.0434(15) 0.0338(14) 0.0365(13) -0.0040(11) 0.0094(11) -0.0043(11) F3 0.0417(16) 0.066(2) 0.071(2) 0.0285(16) 0.0253(14) 0.0202(15) F4 0.0472(16) 0.0502(17) 0.0396(14) 0.0122(12) -0.0036(12) 0.0004(14) F5 0.0437(15) 0.0361(15) 0.0599(17) 0.0079(13) -0.0038(13) -0.0087(12) F6 0.0663(18) 0.0371(15) 0.0325(13) -0.0024(11) -0.0051(12) 0.0160(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0192 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0754 0.0551 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1537 3.2131 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -4.3963 6.8162 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0326 0.0184 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.3036 0.4370 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -3 3 10 0.0502 2 1 -10 0.0931 -1 9 -1 0.1338 1 -9 3 0.1674 -10 -1 4 0.0535 -9 0 -4 0.0589 11 0 0 0.0248 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 N1 Ir1 N2 173.67(12) . . ? N1 Ir1 N3 90.53(12) . . ? N1 Ir1 N4 96.03(12) . . ? N2 Ir1 N3 95.50(12) . . ? N2 Ir1 N4 87.27(12) . . ? N4 Ir1 N3 76.66(12) . . ? C11 Ir1 N1 80.42(14) . . ? C11 Ir1 N2 96.78(14) . . ? C11 Ir1 N3 97.96(14) . . ? C11 Ir1 N4 173.61(13) . . ? C11 Ir1 C22 90.05(15) . . ? C22 Ir1 N1 93.69(14) . . ? C22 Ir1 N2 80.59(14) . . ? C22 Ir1 N3 171.47(13) . . ? C22 Ir1 N4 95.50(13) . . ? C33 Fe1 C35 69.08(16) . . ? C33 Fe1 C36 68.86(16) . . ? C33 Fe1 C37 41.08(16) . . ? C33 Fe1 C38 119.18(19) . . ? C33 Fe1 C39 151.86(18) . . ? C33 Fe1 C40 166.34(18) . . ? C33 Fe1 C41 129.34(18) . . ? C33 Fe1 C42 109.57(19) . . ? C34 Fe1 C33 41.39(16) . . ? C34 Fe1 C35 41.09(16) . . ? C34 Fe1 C36 68.95(16) . . ? C34 Fe1 C37 69.26(17) . . ? C34 Fe1 C38 152.9(2) . . ? C34 Fe1 C39 165.13(19) . . ? C34 Fe1 C40 126.96(18) . . ? C34 Fe1 C41 107.78(18) . . ? C34 Fe1 C42 118.86(19) . . ? C35 Fe1 C36 40.55(17) . . ? C35 Fe1 C37 68.56(17) . . ? C35 Fe1 C40 106.47(19) . . ? C35 Fe1 C41 117.3(2) . . ? C35 Fe1 C42 151.8(2) . . ? C36 Fe1 C37 40.64(17) . . ? C38 Fe1 C35 165.2(2) . . ? C38 Fe1 C36 128.17(19) . . ? C38 Fe1 C37 108.82(19) . . ? C38 Fe1 C39 40.5(2) . . ? C38 Fe1 C40 68.3(2) . . ? C38 Fe1 C41 68.3(2) . . ? C38 Fe1 C42 40.6(2) . . ? C39 Fe1 C35 126.66(19) . . ? C39 Fe1 C36 106.82(19) . . ? C39 Fe1 C37 117.45(18) . . ? C39 Fe1 C40 41.02(18) . . ? C39 Fe1 C41 68.36(19) . . ? C39 Fe1 C42 68.2(2) . . ? C40 Fe1 C36 116.74(19) . . ? C40 Fe1 C37 150.72(18) . . ? C40 Fe1 C42 67.9(2) . . ? C41 Fe1 C36 150.2(2) . . ? C41 Fe1 C37 168.2(2) . . ? C41 Fe1 C40 40.1(2) . . ? C41 Fe1 C42 40.5(2) . . ? C42 Fe1 C36 167.2(2) . . ? C42 Fe1 C37 130.0(2) . . ? C1 N1 Ir1 124.6(3) . . ? C1 N1 C5 119.0(3) . . ? C5 N1 Ir1 116.3(2) . . ? C12 N2 Ir1 125.4(3) . . ? C12 N2 C16 119.0(3) . . ? C16 N2 Ir1 115.5(3) . . ? C23 N3 Ir1 125.5(3) . . ? C23 N3 C27 118.6(3) . . ? C27 N3 Ir1 115.9(2) . . ? C28 N4 Ir1 116.6(3) . . ? C32 N4 Ir1 124.3(2) . . ? C32 N4 C28 119.0(3) . . ? N1 C1 H1 118.7 . . ? N1 C1 C2 122.6(4) . . ? C2 C1 H1 118.7 . . ? C1 C2 H2 120.6 . . ? C1 C2 C3 118.9(4) . . ? C3 C2 H2 120.6 . . ? C2 C3 H3 120.6 . . ? C4 C3 C2 118.7(4) . . ? C4 C3 H3 120.6 . . ? C3 C4 H4 119.8 . . ? C3 C4 C5 120.4(4) . . ? C5 C4 H4 119.8 . . ? N1 C5 C4 120.4(3) . . ? N1 C5 C6 114.1(3) . . ? C4 C5 C6 125.6(4) . . ? C7 C6 C5 123.3(4) . . ? C7 C6 C11 122.5(4) . . ? C11 C6 C5 114.2(4) . . ? C6 C7 H7 120.2 . . ? C8 C7 C6 119.6(4) . . ? C8 C7 H7 120.2 . . ? C7 C8 H8 120.2 . . ? C7 C8 C9 119.7(4) . . ? C9 C8 H8 120.2 . . ? C8 C9 H9 119.6 . . ? C10 C9 C8 120.8(4) . . ? C10 C9 H9 119.6 . . ? C9 C10 H10 119.0 . . ? C9 C10 C11 121.9(4) . . ? C11 C10 H10 119.0 . . ? C6 C11 Ir1 114.9(3) . . ? C10 C11 Ir1 129.5(3) . . ? C10 C11 C6 115.6(4) . . ? N2 C12 H12 118.6 . . ? N2 C12 C13 122.9(4) . . ? C13 C12 H12 118.6 . . ? C12 C13 H13 121.0 . . ? C12 C13 C14 118.0(4) . . ? C14 C13 H13 121.0 . . ? C13 C14 H14 120.2 . . ? C15 C14 C13 119.5(4) . . ? C15 C14 H14 120.2 . . ? C14 C15 H15 119.8 . . ? C14 C15 C16 120.3(4) . . ? C16 C15 H15 119.8 . . ? N2 C16 C15 120.3(4) . . ? N2 C16 C17 114.0(3) . . ? C15 C16 C17 125.7(4) . . ? C18 C17 C16 123.2(3) . . ? C18 C17 C22 121.7(4) . . ? C22 C17 C16 115.1(3) . . ? C17 C18 H18 120.0 . . ? C19 C18 C17 120.0(4) . . ? C19 C18 H18 120.0 . . ? C18 C19 H19 120.4 . . ? C18 C19 C20 119.2(4) . . ? C20 C19 H19 120.4 . . ? C19 C20 H20 119.3 . . ? C21 C20 C19 121.5(4) . . ? C21 C20 H20 119.3 . . ? C20 C21 H21 119.6 . . ? C20 C21 C22 120.8(4) . . ? C22 C21 H21 119.6 . . ? C17 C22 Ir1 114.4(3) . . ? C21 C22 Ir1 128.6(3) . . ? C21 C22 C17 116.8(3) . . ? N3 C23 H23 118.3 . . ? N3 C23 C24 123.4(4) . . ? C24 C23 H23 118.3 . . ? C23 C24 H24 120.8 . . ? C23 C24 C25 118.4(4) . . ? C25 C24 H24 120.8 . . ? C24 C25 H25 120.5 . . ? C26 C25 C24 119.0(4) . . ? C26 C25 H25 120.5 . . ? C25 C26 H26 120.1 . . ? C25 C26 C27 119.8(4) . . ? C27 C26 H26 120.1 . . ? N3 C27 C26 120.8(3) . . ? N3 C27 C28 115.6(3) . . ? C26 C27 C28 123.6(3) . . ? N4 C28 C27 115.1(3) . . ? N4 C28 C29 120.5(4) . . ? C29 C28 C27 124.3(4) . . ? C28 C29 H29 120.0 . . ? C30 C29 C28 120.0(4) . . ? C30 C29 H29 120.0 . . ? C29 C30 H30 119.8 . . ? C29 C30 C31 120.4(4) . . ? C31 C30 H30 119.8 . . ? C30 C31 C33 124.0(4) . . ? C32 C31 C30 116.2(4) . . ? C32 C31 C33 119.7(3) . . ? N4 C32 C31 123.9(3) . . ? N4 C32 H32 118.1 . . ? C31 C32 H32 118.1 . . ? C31 C33 Fe1 122.7(3) . . ? C34 C33 Fe1 69.0(2) . . ? C34 C33 C31 126.8(4) . . ? C37 C33 Fe1 70.2(2) . . ? C37 C33 C31 125.2(4) . . ? C37 C33 C34 107.8(4) . . ? Fe1 C34 H34 125.9 . . ? C33 C34 Fe1 69.6(2) . . ? C33 C34 H34 126.2 . . ? C35 C34 Fe1 69.8(2) . . ? C35 C34 C33 107.5(4) . . ? C35 C34 H34 126.2 . . ? Fe1 C35 H35 126.5 . . ? C34 C35 Fe1 69.1(2) . . ? C34 C35 H35 125.7 . . ? C36 C35 Fe1 70.3(2) . . ? C36 C35 C34 108.6(4) . . ? C36 C35 H35 125.7 . . ? Fe1 C36 H36 126.8 . . ? C35 C36 Fe1 69.1(2) . . ? C35 C36 H36 125.8 . . ? C35 C36 C37 108.3(4) . . ? C37 C36 Fe1 69.8(2) . . ? C37 C36 H36 125.8 . . ? Fe1 C37 H37 127.1 . . ? C33 C37 Fe1 68.7(2) . . ? C33 C37 H37 126.1 . . ? C36 C37 Fe1 69.6(2) . . ? C36 C37 C33 107.7(4) . . ? C36 C37 H37 126.1 . . ? Fe1 C38 H38 125.7 . . ? C39 C38 Fe1 69.8(3) . . ? C39 C38 H38 125.8 . . ? C39 C38 C42 108.3(5) . . ? C42 C38 Fe1 70.2(3) . . ? C42 C38 H38 125.8 . . ? Fe1 C39 H39 125.7 . . ? C38 C39 Fe1 69.7(3) . . ? C38 C39 H39 126.2 . . ? C38 C39 C40 107.6(4) . . ? C40 C39 Fe1 69.9(2) . . ? C40 C39 H39 126.2 . . ? Fe1 C40 H40 126.6 . . ? C39 C40 Fe1 69.1(2) . . ? C39 C40 H40 126.0 . . ? C41 C40 Fe1 69.9(3) . . ? C41 C40 C39 108.0(5) . . ? C41 C40 H40 126.0 . . ? Fe1 C41 H41 125.9 . . ? C40 C41 Fe1 70.0(3) . . ? C40 C41 H41 125.9 . . ? C40 C41 C42 108.3(4) . . ? C42 C41 Fe1 69.9(3) . . ? C42 C41 H41 125.9 . . ? Fe1 C42 H42 126.7 . . ? C38 C42 Fe1 69.2(3) . . ? C38 C42 C41 107.8(5) . . ? C38 C42 H42 126.1 . . ? C41 C42 Fe1 69.6(3) . . ? C41 C42 H42 126.1 . . ? F1 P1 F2 178.3(2) . . ? F1 P1 F3 89.5(2) . . ? F1 P1 F4 89.25(17) . . ? F1 P1 F6 90.58(16) . . ? F2 P1 F3 88.79(16) . . ? F2 P1 F6 89.42(14) . . ? F3 P1 F6 88.56(16) . . ? F4 P1 F2 90.72(15) . . ? F4 P1 F3 90.62(16) . . ? F4 P1 F6 179.16(17) . . ? F5 P1 F1 91.6(2) . . ? F5 P1 F2 90.05(15) . . ? F5 P1 F3 177.67(16) . . ? F5 P1 F4 91.42(15) . . ? F5 P1 F6 89.40(15) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 N1 2.042(3) . ? Ir1 N2 2.050(3) . ? Ir1 N3 2.143(3) . ? Ir1 N4 2.127(3) . ? Ir1 C11 2.008(4) . ? Ir1 C22 2.009(4) . ? Fe1 C33 2.035(4) . ? Fe1 C34 2.027(4) . ? Fe1 C35 2.036(4) . ? Fe1 C36 2.051(4) . ? Fe1 C37 2.055(4) . ? Fe1 C38 2.035(5) . ? Fe1 C39 2.036(4) . ? Fe1 C40 2.047(4) . ? Fe1 C41 2.046(4) . ? Fe1 C42 2.049(5) . ? N1 C1 1.350(5) . ? N1 C5 1.364(5) . ? N2 C12 1.343(5) . ? N2 C16 1.368(5) . ? N3 C23 1.334(5) . ? N3 C27 1.359(5) . ? N4 C28 1.361(5) . ? N4 C32 1.341(5) . ? C1 H1 0.9500 . ? C1 C2 1.369(5) . ? C2 H2 0.9500 . ? C2 C3 1.391(6) . ? C3 H3 0.9500 . ? C3 C4 1.380(6) . ? C4 H4 0.9500 . ? C4 C5 1.381(5) . ? C5 C6 1.472(6) . ? C6 C7 1.390(6) . ? C6 C11 1.427(6) . ? C7 H7 0.9500 . ? C7 C8 1.380(6) . ? C8 H8 0.9500 . ? C8 C9 1.393(6) . ? C9 H9 0.9500 . ? C9 C10 1.381(6) . ? C10 H10 0.9500 . ? C10 C11 1.407(5) . ? C12 H12 0.9500 . ? C12 C13 1.386(6) . ? C13 H13 0.9500 . ? C13 C14 1.386(6) . ? C14 H14 0.9500 . ? C14 C15 1.379(7) . ? C15 H15 0.9500 . ? C15 C16 1.381(6) . ? C16 C17 1.468(5) . ? C17 C18 1.402(5) . ? C17 C22 1.414(5) . ? C18 H18 0.9500 . ? C18 C19 1.372(6) . ? C19 H19 0.9500 . ? C19 C20 1.393(6) . ? C20 H20 0.9500 . ? C20 C21 1.385(6) . ? C21 H21 0.9500 . ? C21 C22 1.407(5) . ? C23 H23 0.9500 . ? C23 C24 1.375(6) . ? C24 H24 0.9500 . ? C24 C25 1.383(6) . ? C25 H25 0.9500 . ? C25 C26 1.383(6) . ? C26 H26 0.9500 . ? C26 C27 1.386(5) . ? C27 C28 1.482(5) . ? C28 C29 1.385(6) . ? C29 H29 0.9500 . ? C29 C30 1.376(6) . ? C30 H30 0.9500 . ? C30 C31 1.402(5) . ? C31 C32 1.395(5) . ? C31 C33 1.460(6) . ? C32 H32 0.9500 . ? C33 C34 1.436(6) . ? C33 C37 1.435(6) . ? C34 H34 0.9500 . ? C34 C35 1.426(6) . ? C35 H35 0.9500 . ? C35 C36 1.417(6) . ? C36 H36 0.9500 . ? C36 C37 1.426(6) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C38 C39 1.409(7) . ? C38 C42 1.417(7) . ? C39 H39 0.9500 . ? C39 C40 1.431(7) . ? C40 H40 0.9500 . ? C40 C41 1.404(7) . ? C41 H41 0.9500 . ? C41 C42 1.417(8) . ? C42 H42 0.9500 . ? P1 F1 1.592(3) . ? P1 F2 1.598(3) . ? P1 F3 1.601(3) . ? P1 F4 1.596(3) . ? P1 F5 1.582(3) . ? P1 F6 1.616(3) . ? 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 Ir1 N1 C1 C2 176.3(3) . . . . ? Ir1 N1 C5 C4 -176.8(3) . . . . ? Ir1 N1 C5 C6 2.3(4) . . . . ? Ir1 N2 C12 C13 -175.5(3) . . . . ? Ir1 N2 C16 C15 175.8(3) . . . . ? Ir1 N2 C16 C17 -4.2(4) . . . . ? Ir1 N3 C23 C24 179.7(3) . . . . ? Ir1 N3 C27 C26 -179.7(3) . . . . ? Ir1 N3 C27 C28 1.1(4) . . . . ? Ir1 N4 C28 C27 -3.0(4) . . . . ? Ir1 N4 C28 C29 177.6(3) . . . . ? Ir1 N4 C32 C31 -177.0(3) . . . . ? Fe1 C33 C34 C35 -59.8(3) . . . . ? Fe1 C33 C37 C36 58.8(3) . . . . ? Fe1 C34 C35 C36 -59.4(3) . . . . ? Fe1 C35 C36 C37 -59.0(3) . . . . ? Fe1 C36 C37 C33 -58.3(3) . . . . ? Fe1 C38 C39 C40 -59.9(3) . . . . ? Fe1 C38 C42 C41 59.1(3) . . . . ? Fe1 C39 C40 C41 -59.3(3) . . . . ? Fe1 C40 C41 C42 -59.6(3) . . . . ? Fe1 C41 C42 C38 -58.8(3) . . . . ? N1 C1 C2 C3 -0.2(7) . . . . ? N1 C5 C6 C7 176.9(4) . . . . ? N1 C5 C6 C11 -1.6(5) . . . . ? N2 C12 C13 C14 0.5(6) . . . . ? N2 C16 C17 C18 178.1(3) . . . . ? N2 C16 C17 C22 -0.8(5) . . . . ? N3 C23 C24 C25 -1.2(6) . . . . ? N3 C27 C28 N4 1.2(5) . . . . ? N3 C27 C28 C29 -179.4(4) . . . . ? N4 C28 C29 C30 -0.1(6) . . . . ? C1 N1 C5 C4 0.0(6) . . . . ? C1 N1 C5 C6 179.2(3) . . . . ? C1 C2 C3 C4 0.9(7) . . . . ? C2 C3 C4 C5 -1.1(7) . . . . ? C3 C4 C5 N1 0.7(6) . . . . ? C3 C4 C5 C6 -178.4(4) . . . . ? C4 C5 C6 C7 -4.0(6) . . . . ? C4 C5 C6 C11 177.5(4) . . . . ? C5 N1 C1 C2 -0.3(6) . . . . ? C5 C6 C7 C8 -178.5(4) . . . . ? C5 C6 C11 Ir1 0.1(4) . . . . ? C5 C6 C11 C10 178.4(3) . . . . ? C6 C7 C8 C9 0.1(6) . . . . ? C7 C6 C11 Ir1 -178.4(3) . . . . ? C7 C6 C11 C10 -0.1(6) . . . . ? C7 C8 C9 C10 0.1(6) . . . . ? C8 C9 C10 C11 -0.3(6) . . . . ? C9 C10 C11 Ir1 178.3(3) . . . . ? C9 C10 C11 C6 0.3(6) . . . . ? C11 C6 C7 C8 -0.1(6) . . . . ? C12 N2 C16 C15 -0.1(6) . . . . ? C12 N2 C16 C17 179.8(3) . . . . ? C12 C13 C14 C15 -0.8(7) . . . . ? C13 C14 C15 C16 0.6(7) . . . . ? C14 C15 C16 N2 -0.2(6) . . . . ? C14 C15 C16 C17 179.9(4) . . . . ? C15 C16 C17 C18 -1.9(6) . . . . ? C15 C16 C17 C22 179.2(4) . . . . ? C16 N2 C12 C13 0.0(6) . . . . ? C16 C17 C18 C19 -179.1(4) . . . . ? C16 C17 C22 Ir1 5.5(4) . . . . ? C16 C17 C22 C21 -179.9(3) . . . . ? C17 C18 C19 C20 -0.7(6) . . . . ? C18 C17 C22 Ir1 -173.5(3) . . . . ? C18 C17 C22 C21 1.2(5) . . . . ? C18 C19 C20 C21 0.6(6) . . . . ? C19 C20 C21 C22 0.4(6) . . . . ? C20 C21 C22 Ir1 172.5(3) . . . . ? C20 C21 C22 C17 -1.2(5) . . . . ? C22 C17 C18 C19 -0.3(6) . . . . ? C23 N3 C27 C26 -0.2(5) . . . . ? C23 N3 C27 C28 -179.4(3) . . . . ? C23 C24 C25 C26 2.0(6) . . . . ? C24 C25 C26 C27 -2.0(6) . . . . ? C25 C26 C27 N3 1.1(5) . . . . ? C25 C26 C27 C28 -179.8(3) . . . . ? C26 C27 C28 N4 -178.0(3) . . . . ? C26 C27 C28 C29 1.4(6) . . . . ? C27 N3 C23 C24 0.3(6) . . . . ? C27 C28 C29 C30 -179.4(4) . . . . ? C28 N4 C32 C31 0.5(5) . . . . ? C28 C29 C30 C31 -0.2(6) . . . . ? C29 C30 C31 C32 0.6(6) . . . . ? C29 C30 C31 C33 -179.4(4) . . . . ? C30 C31 C32 N4 -0.7(5) . . . . ? C30 C31 C33 Fe1 107.7(4) . . . . ? C30 C31 C33 C34 -165.3(4) . . . . ? C30 C31 C33 C37 19.9(6) . . . . ? C31 C33 C34 Fe1 -115.9(4) . . . . ? C31 C33 C34 C35 -175.6(4) . . . . ? C31 C33 C37 Fe1 116.7(4) . . . . ? C31 C33 C37 C36 175.5(3) . . . . ? C32 N4 C28 C27 179.3(3) . . . . ? C32 N4 C28 C29 -0.1(5) . . . . ? C32 C31 C33 Fe1 -72.3(4) . . . . ? C32 C31 C33 C34 14.7(6) . . . . ? C32 C31 C33 C37 -160.1(4) . . . . ? C33 C31 C32 N4 179.3(3) . . . . ? C33 C34 C35 Fe1 59.6(3) . . . . ? C33 C34 C35 C36 0.2(4) . . . . ? C34 C33 C37 Fe1 -58.9(3) . . . . ? C34 C33 C37 C36 -0.1(4) . . . . ? C34 C35 C36 Fe1 58.7(3) . . . . ? C34 C35 C36 C37 -0.3(5) . . . . ? C35 C36 C37 Fe1 58.6(3) . . . . ? C35 C36 C37 C33 0.3(4) . . . . ? C37 C33 C34 Fe1 59.7(3) . . . . ? C37 C33 C34 C35 -0.1(4) . . . . ? C38 C39 C40 Fe1 59.8(3) . . . . ? C38 C39 C40 C41 0.5(5) . . . . ? C39 C38 C42 Fe1 -59.6(3) . . . . ? C39 C38 C42 C41 -0.5(5) . . . . ? C39 C40 C41 Fe1 58.7(3) . . . . ? C39 C40 C41 C42 -0.8(5) . . . . ? C40 C41 C42 Fe1 59.7(3) . . . . ? C40 C41 C42 C38 0.8(5) . . . . ? C42 C38 C39 Fe1 59.9(3) . . . . ? C42 C38 C39 C40 0.0(5) . . . . ?