#------------------------------------------------------------------------------ #$Date: 2019-12-12 11:52:10 +0200 (Thu, 12 Dec 2019) $ #$Revision: 245007 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556519.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_1556519 loop_ _publ_author_name 'Takahashi, K.' 'Sakurai, T.' 'Zhang, W.-M.' 'Okubo, S.' 'Ohta, H.' 'Yamamoto, T.' 'Einaga, Y.' 'Mori, H.' _publ_section_title ; Spin-Singlet Transition in the Magnetic Hybrid Compound from a Spin-Crossover Fe(III) Cation and pi-Radical Anion ; _journal_name_full Inorganics _journal_page_first 54 _journal_paper_doi 10.3390/inorganics5030054 _journal_volume 5 _journal_year 2017 _chemical_formula_moiety 'C32 H22 Fe N4 O2, C8 N4 Ni S4' _chemical_formula_sum 'C40 H22 Fe N8 Ni O2 S4' _chemical_formula_weight 889.45 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 66.134(8) _cell_angle_beta 84.758(12) _cell_angle_gamma 65.272(9) _cell_formula_units_Z 2 _cell_length_a 11.5777(7) _cell_length_b 13.6154(4) _cell_length_c 13.9687(11) _cell_measurement_reflns_used 6428 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 3.93 _cell_volume 1821.0(3) _computing_cell_refinement CrystalClear _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_data_reduction CrystalClear _computing_molecular_graphics 'CrystalStructure 4.2.4' _computing_publication_material 'CrystalStructure 4.2.4 (Rigaku, 2016)' _computing_structure_refinement 'SHELXL Version 2016/6 (Sheldrick, 2008)' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean 7.314 _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.953 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_reflns_av_R_equivalents 0.0265 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.953 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 17468 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.953 _diffrn_reflns_theta_full 25.241 _diffrn_reflns_theta_max 27.497 _diffrn_reflns_theta_min 3.931 _diffrn_standards_interval_count . _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.195 _exptl_absorpt_correction_T_max 0.942 _exptl_absorpt_correction_T_min 0.740 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.622 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 904.00 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.050 _refine_diff_density_max 1.14 _refine_diff_density_min -0.93 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 505 _refine_ls_number_reflns 7972 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0567 _refine_ls_R_factor_gt 0.0481 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.1967P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1185 _refine_ls_wR_factor_ref 0.1309 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 6636 _reflns_number_total 7972 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file 100K.cif _cod_data_source_block Feqsal_Nimnt_100K _cod_database_code 1556519 _shelx_res_file ; TITL _Ni(mnt)2_20120312 shelxl.res created by SHELXL-2016/6 at 18:27:51 on 12-Jun-2017 CELL 0.71070 11.57770 13.61540 13.96870 66.13380 84.75770 65.27190 ZERR 2 0.00070 0.00040 0.00110 0.00810 0.01150 0.00880 LATT 1 SFAC C H N O S NI FE UNIT 80 44 16 4 8 2 2 L.S. 20 FMAP 2 PLAN 25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -173.0 ACTA SIZE 0.200 0.200 0.050 WGHT 0.073400 0.196700 FVAR 1.26683 NI1 6 0.183613 0.934679 -0.027531 11.00000 0.01948 0.02315 = 0.01990 -0.01027 0.00208 -0.00877 FE1 7 0.408713 0.427855 0.328924 11.00000 0.02459 0.02190 = 0.01879 -0.00891 0.00174 -0.01184 S1 5 0.088174 0.932688 -0.151372 11.00000 0.02391 0.02937 = 0.02160 -0.01080 0.00125 -0.01248 S2 5 0.128766 0.807368 0.092492 11.00000 0.02237 0.02448 = 0.02102 -0.01001 0.00233 -0.01023 S3 5 0.230877 1.067818 -0.146607 11.00000 0.02455 0.03105 = 0.01961 -0.00963 0.00244 -0.01497 S4 5 0.276705 0.938733 0.096000 11.00000 0.02664 0.02678 = 0.02026 -0.00955 0.00061 -0.01219 O1 4 0.366747 0.327419 0.457848 11.00000 0.03705 0.02782 = 0.01840 -0.00947 0.00247 -0.01710 O2 4 0.582611 0.316812 0.343519 11.00000 0.02871 0.02679 = 0.02928 -0.01017 -0.00067 -0.00597 N1 3 0.322073 0.370483 0.249373 11.00000 0.02371 0.02370 = 0.02048 -0.01088 0.00271 -0.01172 N2 3 0.409875 0.534418 0.161850 11.00000 0.02320 0.02076 = 0.02227 -0.01001 0.00372 -0.00927 N3 3 0.478280 0.533239 0.363720 11.00000 0.02312 0.02494 = 0.01814 -0.00899 0.00031 -0.01253 N4 3 0.238803 0.567122 0.339245 11.00000 0.02563 0.02458 = 0.02032 -0.00885 0.00238 -0.01295 N5 3 -0.122033 0.805963 -0.191747 11.00000 0.03421 0.04519 = 0.02941 -0.01824 0.00501 -0.02188 N6 3 -0.049806 0.626020 0.129905 11.00000 0.03270 0.03577 = 0.03430 -0.01646 0.00349 -0.01680 N7 3 0.380930 1.269138 -0.188849 11.00000 0.04261 0.04813 = 0.03240 -0.01289 0.00355 -0.03225 N8 3 0.436759 1.103999 0.142162 11.00000 0.02924 0.04043 = 0.03034 -0.01779 0.00332 -0.01705 C1 1 0.356554 0.227863 0.481231 11.00000 0.02612 0.02243 = 0.02498 -0.00983 0.00325 -0.01386 C2 1 0.366980 0.149797 0.586895 11.00000 0.03847 0.02692 = 0.02157 -0.01092 0.00684 -0.01838 AFIX 43 H1 2 0.378171 0.171114 0.641138 11.00000 -1.20000 AFIX 0 C3 1 0.361276 0.043268 0.613102 11.00000 0.04185 0.03441 = 0.02272 -0.00920 0.00707 -0.02187 AFIX 43 H2 2 0.370981 -0.008758 0.685053 11.00000 -1.20000 AFIX 0 C4 1 0.341357 0.010125 0.535327 11.00000 0.04418 0.02669 = 0.03147 -0.01103 0.00527 -0.02119 AFIX 43 H3 2 0.338797 -0.064194 0.554102 11.00000 -1.20000 AFIX 0 C5 1 0.325634 0.086573 0.431798 11.00000 0.04118 0.02719 = 0.02879 -0.01337 0.00302 -0.01915 AFIX 43 H4 2 0.309534 0.065569 0.378933 11.00000 -1.20000 AFIX 0 C6 1 0.332868 0.195599 0.402240 11.00000 0.02900 0.02320 = 0.02237 -0.00987 0.00237 -0.01263 C7 1 0.314608 0.268703 0.292736 11.00000 0.02618 0.02564 = 0.02360 -0.01283 0.00284 -0.01274 AFIX 43 H5 2 0.295129 0.240796 0.246795 11.00000 -1.20000 AFIX 0 C8 1 0.292955 0.436087 0.138805 11.00000 0.02236 0.02178 = 0.02007 -0.01006 0.00632 -0.00736 C9 1 0.220588 0.423870 0.074891 11.00000 0.02741 0.02532 = 0.02418 -0.01132 0.00054 -0.01149 AFIX 43 H6 2 0.183758 0.368658 0.104572 11.00000 -1.20000 AFIX 0 C10 1 0.201098 0.492618 -0.033790 11.00000 0.02783 0.02890 = 0.02370 -0.01160 -0.00276 -0.00864 AFIX 43 H7 2 0.150342 0.483900 -0.076880 11.00000 -1.20000 AFIX 0 C11 1 0.254080 0.572181 -0.078857 11.00000 0.02815 0.02780 = 0.01878 -0.01023 0.00060 -0.00711 AFIX 43 H8 2 0.241820 0.616321 -0.152854 11.00000 -1.20000 AFIX 0 C12 1 0.326994 0.588820 -0.015550 11.00000 0.01967 0.02180 = 0.02229 -0.01088 0.00611 -0.00367 C13 1 0.343687 0.521738 0.094296 11.00000 0.02153 0.02023 = 0.02104 -0.01181 0.00405 -0.00711 C14 1 0.385412 0.668695 -0.056181 11.00000 0.02627 0.02158 = 0.02228 -0.00859 0.00656 -0.00742 AFIX 43 H9 2 0.377275 0.714835 -0.129618 11.00000 -1.20000 AFIX 0 C15 1 0.453873 0.678471 0.011995 11.00000 0.02281 0.02073 = 0.02750 -0.00995 0.00800 -0.00852 AFIX 43 H10 2 0.495081 0.730421 -0.013880 11.00000 -1.20000 AFIX 0 C16 1 0.462490 0.610931 0.120463 11.00000 0.02133 0.02204 = 0.02631 -0.01173 0.00385 -0.00980 AFIX 43 H11 2 0.508319 0.620413 0.166688 11.00000 -1.20000 AFIX 0 C17 1 0.693691 0.316449 0.355781 11.00000 0.03258 0.03623 = 0.02007 -0.00496 0.00223 -0.01237 C18 1 0.806361 0.220506 0.355005 11.00000 0.03463 0.03780 = 0.02158 -0.00502 0.00621 -0.00246 AFIX 43 H12 2 0.800872 0.156744 0.346524 11.00000 -1.20000 AFIX 0 C19 1 0.923602 0.218697 0.366399 11.00000 0.03727 0.05146 = 0.02832 -0.00700 0.01005 -0.00840 AFIX 43 H13 2 0.998480 0.152885 0.366662 11.00000 -1.20000 AFIX 0 C20 1 0.935346 0.311402 0.377617 11.00000 0.02499 0.07400 = 0.03514 -0.00861 0.00720 -0.01765 AFIX 43 H14 2 1.017403 0.309318 0.384065 11.00000 -1.20000 AFIX 0 C21 1 0.828204 0.405174 0.379277 11.00000 0.03341 0.05700 = 0.03147 -0.00868 0.00442 -0.02485 AFIX 43 H15 2 0.836097 0.468396 0.386907 11.00000 -1.20000 AFIX 0 C22 1 0.704294 0.409251 0.369659 11.00000 0.02454 0.03828 = 0.01931 -0.00626 0.00339 -0.01290 C23 1 0.598924 0.509299 0.375887 11.00000 0.03663 0.03500 = 0.01877 -0.00653 0.00191 -0.02357 AFIX 43 H16 2 0.618413 0.563492 0.390217 11.00000 -1.20000 AFIX 0 C24 1 0.383381 0.639480 0.366482 11.00000 0.03376 0.02478 = 0.01530 -0.00534 0.00138 -0.01583 C25 1 0.402715 0.726289 0.379594 11.00000 0.03907 0.02892 = 0.02522 -0.00995 0.00074 -0.01944 AFIX 43 H17 2 0.487179 0.718957 0.386292 11.00000 -1.20000 AFIX 0 C26 1 0.298304 0.826000 0.383176 11.00000 0.05772 0.02407 = 0.02344 -0.00752 -0.00308 -0.01821 AFIX 43 H18 2 0.313694 0.885364 0.391780 11.00000 -1.20000 AFIX 0 C27 1 0.175966 0.839683 0.374653 11.00000 0.05261 0.02185 = 0.02191 -0.01016 0.00068 -0.00908 AFIX 43 H19 2 0.107275 0.907696 0.377817 11.00000 -1.20000 AFIX 0 C28 1 0.150697 0.752516 0.361036 11.00000 0.03855 0.02883 = 0.01625 -0.00808 -0.00062 -0.00910 C29 1 0.254554 0.653947 0.354826 11.00000 0.03320 0.02062 = 0.01803 -0.00809 0.00299 -0.01193 C30 1 0.027723 0.757224 0.354589 11.00000 0.03040 0.03551 = 0.02457 -0.01255 0.00028 -0.00375 AFIX 43 H20 2 -0.044977 0.822004 0.358886 11.00000 -1.20000 AFIX 0 C31 1 0.013158 0.668400 0.342136 11.00000 0.02631 0.04531 = 0.02963 -0.01652 0.00309 -0.01206 AFIX 43 H21 2 -0.069423 0.670318 0.339015 11.00000 -1.20000 AFIX 0 C32 1 0.120817 0.574647 0.334023 11.00000 0.02662 0.03173 = 0.02761 -0.01133 0.00203 -0.01433 AFIX 43 H22 2 0.109415 0.513956 0.324416 11.00000 -1.20000 AFIX 0 C33 1 -0.058015 0.818378 -0.143712 11.00000 0.02445 0.03063 = 0.02455 -0.01219 0.00468 -0.01100 C34 1 -0.010931 0.694771 0.081140 11.00000 0.02164 0.03146 = 0.02810 -0.01744 0.00222 -0.00958 C35 1 0.020526 0.836139 -0.084068 11.00000 0.01960 0.03096 = 0.02934 -0.01745 0.00412 -0.01078 C36 1 0.040116 0.779499 0.022518 11.00000 0.01910 0.02330 = 0.03520 -0.01639 0.00425 -0.00812 C37 1 0.309086 1.104698 -0.076610 11.00000 0.01806 0.02841 = 0.02699 -0.01364 0.00313 -0.01054 C38 1 0.329033 1.048223 0.030103 11.00000 0.02075 0.02645 = 0.02677 -0.01302 0.00176 -0.00886 C39 1 0.350120 1.196469 -0.137032 11.00000 0.02526 0.03331 = 0.02359 -0.01116 0.00097 -0.01416 C40 1 0.389959 1.078768 0.092512 11.00000 0.02364 0.02825 = 0.02394 -0.01194 0.00618 -0.00949 HKLF 4 REM _Ni(mnt)2_20120312 REM R1 = 0.0481 for 6636 Fo > 4sig(Fo) and 0.0567 for all 7972 data REM 505 parameters refined using 0 restraints END WGHT 0.0729 0.2053 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+1, -z HTAB C7 N5_$1 HTAB C9 N5_$1 EQIV $2 -x+1, -y+2, -z HTAB C15 N8_$2 HTAB C16 N3 HTAB C16 N7_$2 EQIV $3 -x+1, -y+1, -z+1 HTAB C25 O1_$3 REM Highest difference peak 1.144, deepest hole -0.934, 1-sigma level 0.099 Q1 1 0.7773 0.2971 0.2730 11.00000 0.05 1.03 Q2 1 0.4617 0.5561 0.2081 11.00000 0.05 0.84 Q3 1 0.0445 0.5601 0.3848 11.00000 0.05 0.83 Q4 1 0.5041 0.4290 0.4559 11.00000 0.05 0.83 Q5 1 0.3119 0.4228 0.2041 11.00000 0.05 0.80 Q6 1 0.3186 1.0708 -0.0258 11.00000 0.05 0.76 Q7 1 0.2249 0.8102 0.2154 11.00000 0.05 0.74 Q8 1 0.3625 0.2993 0.4516 11.00000 0.05 0.72 Q9 1 0.0352 0.8049 -0.0345 11.00000 0.05 0.68 Q10 1 -0.1411 0.9389 0.2680 11.00000 0.05 0.67 Q11 1 0.4599 1.1906 0.0852 11.00000 0.05 0.67 Q12 1 0.3563 0.3950 0.2773 11.00000 0.05 0.59 Q13 1 0.1187 0.9152 -0.0789 11.00000 0.05 0.55 Q14 1 0.2430 0.9581 0.0285 11.00000 0.05 0.53 Q15 1 0.0613 0.7880 0.0402 11.00000 0.05 0.48 Q16 1 0.2863 1.1033 -0.0978 11.00000 0.05 0.45 Q17 1 0.0014 0.8256 -0.1108 11.00000 0.05 0.45 Q18 1 0.4217 0.4873 0.2332 11.00000 0.05 0.44 Q19 1 0.3751 0.5295 0.1095 11.00000 0.05 0.44 Q20 1 0.3688 0.0723 0.3177 11.00000 0.05 0.42 Q21 1 0.5547 0.6913 0.4343 11.00000 0.05 0.40 Q22 1 0.2369 0.5827 -0.1017 11.00000 0.05 0.40 Q23 1 0.0943 0.9400 0.0425 11.00000 0.05 0.40 Q24 1 0.6504 0.2358 0.3300 11.00000 0.05 0.40 Q25 1 0.2453 0.5803 0.3532 11.00000 0.05 0.40 ; _shelx_res_checksum 42999 _shelx_hkl_file ; 1 -1 1 5602.93 69.06 2 2 1 231.78 17.39 1 -1 1 5354.51 71.38 -2 -2 -1 222.13 19.36 -2 -1 1 559.29 39.99 2 1 -1 548.97 22.59 2 1 -1 573.49 29.55 -2 -2 0 84.37 36.42 2 2 0 79.51 22.52 2 0 -116315.62 172.90 2 0 -117129.14 180.76 -1 -2 118510.12 199.69 -1 -1 2 1563.54 38.46 -1 -1 2 1541.73 36.86 1 1 -2 1407.49 30.73 1 1 -2 1556.31 39.00 0 1 -2 4949.74 78.22 0 -1 2 5099.74 80.20 0 -1 2 4707.24 64.07 2 0 1 781.81 26.26 2 0 1 786.08 20.02 -2 0 -1 762.25 26.86 0 -1 -3 9449.72 107.54 0 1 3 9677.07 111.06 2 2 2 1521.12 41.15 2 2 2 1444.08 24.58 -2 -2 -2 1503.19 52.53 -2 -2 -2 1410.39 23.80 1 -2 -115558.75 171.24 1 -2 -116393.06 167.13 -1 2 115557.94 171.86 0 2 -1 6000.41 80.58 0 -2 1 6408.12 90.37 0 -2 1 6250.44 77.43 1 3 1 9215.07 115.84 1 3 1 9370.89 113.42 -1 -3 -1 8898.38 110.36 -1 -3 -1 8955.33 108.35 2 1 2 1239.91 41.94 -2 -1 -2 1139.85 31.32 2 1 2 1129.41 22.90 1 3 2 120.62 28.38 -1 -3 -2 99.93 37.13 1 2 3 26.39 12.23 -1 -2 -3 29.74 22.32 -1 -2 -3 16.28 11.80 1 2 3 27.24 11.06 -1 2 2 412.57 21.15 1 -2 -2 519.42 32.07 -1 2 2 496.85 45.85 2 2 -1 21.27 17.39 -2 -2 1 30.15 21.23 2 2 -1 16.26 9.54 -2 -2 1 15.06 13.31 -2 0 2 5933.76 77.29 2 0 -2 6189.69 88.72 2 0 -2 5880.06 76.48 -2 0 2 5959.55 83.94 0 0 -330484.01 312.61 0 0 332133.32 344.54 0 0 330516.13 312.99 -2 1 1 2275.01 58.96 2 -1 -1 2183.37 53.92 2 -1 -1 2349.42 46.50 -2 1 1 2259.77 44.04 2 3 1 499.20 77.08 -2 -3 -1 490.40 63.36 -2 -3 -1 459.92 24.98 2 3 1 354.91 15.26 1 3 0 207.00 33.91 -1 -3 0 192.22 22.96 1 3 0 168.47 17.52 -1 -3 0 198.01 20.40 -2 1 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102.66 -8 -4 8 1267.23 142.86 8 4 -8 1188.46 176.31 -4 0 12 918.75 108.47 -11 -3 2 1478.37 69.34 -11 -3 2 1439.89 97.05 11 3 -2 1717.22 53.08 11 3 -2 1610.62 62.91 3 3 13 4359.09 133.85 9 9 -3 441.48 102.51 -9 -9 3 439.04 67.11 3 3 13 4530.72 120.19 -2 11 5 382.28 79.41 -3 -3 -13 4280.01 125.01 -2 11 5 403.86 90.36 -2 -11 2 1148.95 68.60 7 13 4 727.65 147.80 2 11 -2 1192.56 131.57 -9 2 -2 3068.93 106.97 9 -2 2 2882.14 97.45 7 10 11 34.36 10.04 -10 -2 -5 1564.24 87.04 -7 -10 -11 47.78 10.00 7 10 11 48.30 30.35 10 2 5 1413.70 17.47 10 2 5 1384.28 26.74 10 2 5 1627.22 57.32 -1 9 12 880.39 142.37 -1 9 12 816.15 56.04 -2 6 13 1914.35 77.44 -6 1 11 1229.65 72.99 -2 6 13 1912.50 121.26 3 13 8 7140.43 167.67 3 13 8 6609.77 160.24 8 -1 6 8.72 9.64 6 12 10 1805.10 158.99 6 12 10 1917.74 66.51 8 -1 6 3.92 6.33 -6 -12 -10 1962.92 62.72 8 -1 6 6.19 3.89 -2 11 6 120.59 26.09 -11 -7 1 56.62 15.59 -2 11 6 132.10 32.93 11 7 -1 23.70 15.11 -6 6 -2 1515.42 183.00 2 13 6 3652.81 130.60 6 3 -10 138.51 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991.96 94.80 -8 3 8 462.97 127.84 5 6 13 1051.21 60.65 5 13 9 49.59 22.40 -11 -9 -4 9.18 4.73 11 9 4 12.80 17.68 5 13 9 80.69 22.39 2 -7 6 2.14 8.71 2 -7 6 27.11 25.57 8 -2 5 4.25 4.32 8 -2 5 -1.28 6.70 8 -2 5 -1.63 6.68 4 11 12 1566.16 83.45 -10 -11 -5 1104.78 57.92 -10 -11 -5 1276.61 33.88 -4 -11 -12 1646.44 57.03 -10 -8 3 1178.03 88.86 10 11 5 1153.28 159.94 4 11 12 1664.07 85.61 -6 3 11 1377.39 197.86 10 8 -3 1158.02 123.10 11 2 -2 2314.15 87.09 5 -2 9 148.57 51.21 5 -2 9 192.65 39.46 5 -2 9 103.10 40.40 11 2 -2 2417.38 87.32 -11 -2 2 2301.27 74.93 -11 -2 2 2285.93 91.12 5 -2 9 139.91 31.48 5 8 13 289.02 62.07 0 10 12 548.38 94.00 -10 0 5 101.02 36.88 5 8 13 344.80 64.81 9 10 -2 2106.51 88.74 10 0 -5 116.02 40.36 -10 0 5 160.65 43.62 0 10 12 604.13 66.09 -5 -8 -13 205.03 64.69 -9 -10 2 2021.20 115.78 -5 -12 1 361.59 91.13 -8 1 9 1646.59 73.98 5 12 -1 357.81 88.71 4 7 -8 34.67 15.92 -4 -7 8 31.95 20.71 6 -2 8 603.55 84.92 10 4 7 390.81 106.30 6 -2 8 675.00 87.74 -10 -4 -7 278.27 105.49 6 -2 8 731.66 77.85 6 -2 8 704.54 77.64 1 -1 12 53.62 14.65 1 -1 12 55.33 25.78 4 12 11 894.76 169.08 2 -2 11 1968.65 94.68 -3 2 13 109.14 24.09 -4 -8 7 19.85 6.63 4 8 -7 25.32 16.70 4 12 11 874.56 65.74 2 -2 11 1753.64 72.33 1 1 13 519.61 36.43 -8 5 3 1543.75 142.85 1 1 13 500.69 137.14 2 -11 -3 877.90 32.31 -2 11 3 825.38 175.23 10 7 -4 468.91 120.34 -11 -3 3 106.69 19.90 -5 2 12 1165.57 88.64 -11 -3 3 106.43 42.44 11 3 -3 139.18 31.45 -10 -7 4 603.36 85.25 -9 3 0 24.07 13.44 4 12 -1 690.75 55.92 11 5 5 272.01 112.05 6 10 12 772.43 49.11 -3 -8 7 130.26 25.02 3 8 -7 199.54 36.38 6 10 12 901.12 125.75 -8 4 7 1533.58 72.46 -6 -10 -12 820.27 47.12 -8 4 7 1311.78 84.85 1 -10 2 74.13 20.73 -1 10 -2 74.51 19.50 8 2 9 2327.96 47.04 8 2 -9 -8.44 21.70 8 2 9 2291.30 135.00 -8 -2 9 29.78 30.65 8 2 9 2126.06 42.41 3 6 -9 1924.32 113.54 -3 -6 9 2090.19 136.99 -8 5 4 862.42 78.94 -4 -3 11 17.85 19.72 -11 -5 3 125.99 21.30 11 5 -3 66.12 23.01 5 -4 7 220.82 64.17 5 -4 7 196.75 48.99 3 12 11 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15 1330.87 122.20 -5 7 12 90.35 25.63 -2 8 14 605.89 106.81 -2 8 14 539.71 133.90 -5 7 12 60.23 18.02 -1 10 -4 19.73 17.38 12 6 -3 227.20 56.68 -8 -7 8 182.72 33.30 -12 -6 3 179.57 44.79 8 7 -8 188.90 47.75 6 7 14 276.84 42.88 6 7 14 299.30 70.10 12 10 2 359.38 121.81 -12 -10 -2 376.04 77.16 -8 6 7 1.90 4.54 10 13 3 142.29 44.32 -10 -13 -3 119.46 31.91 -8 6 7 21.56 9.72 9 5 11 31.47 19.19 3 14 2 32.52 13.54 11 11 0 434.99 97.07 9 3 10 62.70 22.43 -7 -3 11 2530.16 154.50 6 7 -9 481.26 51.19 -11 -11 0 445.70 93.15 7 3 -11 2631.91 125.81 -2 -2 13 1777.93 81.57 -6 -7 9 469.97 79.52 1 -8 7 1371.20 131.57 -1 4 15 269.79 87.99 -10 3 5 102.42 21.65 -1 4 15 300.28 65.51 7 13 -1 70.36 29.50 10 0 -8 20.27 19.54 -10 3 0 4064.80 184.22 -10 0 8 16.48 10.92 11 12 3 386.19 103.20 2 12 13 2.64 8.64 2 12 13 12.73 10.97 -9 5 2 807.82 94.80 -11 -12 -3 356.82 99.22 -1 6 15 3710.12 152.27 7 5 -10 -0.54 27.89 4 5 -11 38.93 29.52 -1 6 15 3538.35 168.78 6 10 -6 150.70 49.42 -7 -5 10 8.96 9.28 -6 -10 6 172.81 31.57 -4 -5 11 16.24 8.93 3 -3 11 7.04 15.63 3 -3 11 24.54 11.93 1 13 11 1845.76 132.45 -11 -1 6 398.35 81.12 11 1 -6 355.99 89.38 1 13 11 1917.31 188.18 -1 13 6 652.05 126.83 -1 13 6 539.02 89.12 -4 3 14 -1.06 17.44 -4 3 14 6.66 16.74 11 9 -3 818.25 195.48 1 8 -8 2401.04 124.40 -1 -8 8 2738.68 138.06 -11 -9 3 979.12 69.30 3 11 14 5549.36 154.87 3 11 14 5202.99 245.52 -2 -14 -3 47.29 23.32 -9 -4 9 1120.45 192.38 2 14 3 144.78 35.48 -11 -8 4 1328.35 97.56 -6 -2 12 1154.03 57.97 -1 -2 13 126.02 31.33 2 14 3 155.36 31.95 9 4 -9 1368.47 80.40 11 8 -4 1322.71 74.40 -2 12 9 835.14 149.44 -2 12 9 989.55 59.04 3 12 -3 120.82 33.04 -3 -12 3 89.82 25.83 2 4 15 1516.63 77.45 0 13 2 58.37 22.76 7 1 11 6305.95 149.91 0 12 -1 -1.86 8.98 6 9 14 872.07 36.65 0 13 2 48.16 20.22 5 14 1 135.41 55.11 6 9 14 850.96 85.36 2 4 15 1459.98 129.46 7 1 11 6725.99 205.26 -10 -11 2 1843.83 102.05 10 11 -2 1757.90 133.09 -1 0 14 122.25 32.07 1 14 6 1068.30 154.13 -5 -3 12 2901.97 166.21 1 14 6 1036.41 131.49 -4 4 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7.59 5 4 14 814.36 41.05 5 4 14 814.63 150.26 6 3 13 25.52 22.33 12 6 6 1117.67 61.14 -7 6 10 1125.80 138.97 1 12 -2 2005.64 127.49 -3 -2 13 121.65 27.69 4 -1 12 418.20 127.30 4 -1 12 389.75 51.23 -7 6 10 1003.31 228.03 0 13 10 9.76 9.30 0 13 10 18.40 12.08 -8 5 9 1590.08 91.82 -8 5 9 1679.00 88.48 0 3 15 12.23 14.12 7 12 -3 44.20 20.90 0 3 15 0.12 16.34 -8 0 11 3.60 10.90 -7 -12 3 21.00 13.74 10 12 9 602.08 160.00 -7 1 12 349.12 88.48 11 5 -6 340.29 82.05 -11 -5 6 320.33 68.13 -2 0 14 165.90 34.90 -4 2 14 826.90 115.57 8 1 10 3117.34 111.78 -4 10 10 154.08 40.21 -8 -11 4 8.91 7.11 -4 10 10 133.48 30.65 8 11 -4 14.89 19.86 -1 12 11 139.11 32.34 -5 10 4 46.35 30.00 -1 12 11 136.92 36.36 1 14 5 1175.98 118.99 1 -3 12 278.26 71.45 1 14 5 1222.78 167.40 10 6 -7 4666.06 167.54 -8 1 11 58.96 17.27 -10 2 7 5074.53 198.50 -10 -6 7 4398.47 213.78 12 2 2 85.72 33.06 -4 10 0 1127.44 166.98 2 11 14 328.58 67.60 2 11 14 221.33 77.59 -12 -2 -2 71.48 16.58 0 0 14 3.64 10.19 -1 -5 11 1313.07 143.44 10 1 7 997.60 73.56 0 0 14 -8.33 20.51 -6 9 6 233.93 57.27 6 13 12 2020.37 190.26 6 13 12 2110.83 86.29 6 6 14 162.62 44.74 6 6 14 138.03 46.78 2 -1 13 4.78 8.73 2 -1 13 13.60 11.86 -8 -4 10 350.99 74.81 12 10 1 2815.47 151.76 8 4 -10 328.14 89.82 -12 -10 -1 3111.54 96.00 11 10 -2 629.84 180.43 -8 -14 -2 1346.88 222.71 -7 2 12 144.92 29.28 -11 -10 2 734.48 113.96 12 2 -3 367.84 107.39 -9 4 -2 306.20 63.09 -12 -2 3 233.83 97.49 8 14 2 1283.63 248.93 -12 -2 3 398.71 83.76 -5 -11 5 19.81 16.02 9 14 4 134.78 42.87 -3 7 14 430.76 72.87 -9 -14 -4 154.17 28.44 5 11 -5 22.76 26.27 -3 7 14 329.13 85.07 5 15 6 339.52 48.55 4 7 15 406.85 119.43 4 7 15 383.95 63.72 7 14 10 4240.91 174.73 -4 -7 -15 226.28 96.54 7 14 10 4112.23 129.36 5 15 6 261.10 64.91 2 9 15 1539.64 84.78 0 8 15 454.19 95.61 2 9 15 1519.38 129.58 -8 4 10 494.38 112.33 0 8 15 359.87 101.09 7 11 13 277.47 34.51 -12 -8 2 1.28 7.94 7 11 13 320.14 73.26 12 8 -2 -0.50 18.83 4 14 1 753.74 92.87 -2 12 2 490.46 113.06 11 8 9 369.89 130.87 11 7 -5 671.48 195.33 -11 -7 5 837.12 119.37 -10 2 -3 137.46 37.19 -11 -12 -2 120.17 29.80 -11 1 -1 4.33 6.10 1 3 15 2360.81 194.59 -1 3 15 -10.63 14.19 11 12 2 125.60 34.48 8 14 9 251.51 111.35 1 3 15 2443.97 93.25 -1 3 15 18.93 15.06 -10 -4 8 686.29 111.81 4 11 -5 108.34 30.94 10 4 -8 706.23 148.34 -4 -11 5 141.82 25.22 6 1 12 94.57 27.60 6 15 6 150.67 38.38 6 1 12 98.14 26.78 -9 5 1 1369.56 162.30 5 15 7 37.49 17.36 5 15 7 27.31 12.82 11 11 8 4518.83 223.25 3 9 15 14.29 6.47 -3 11 10 5476.96 177.43 -3 11 10 5540.87 227.06 0 10 -5 2193.16 96.31 0 -10 5 2071.03 99.29 3 9 15 21.79 14.03 1 14 8 4521.95 146.46 -7 0 12 6.71 13.61 1 14 8 4278.78 174.34 1 11 -4 8.86 10.82 4 8 15 352.33 83.87 2 13 12 -1.31 17.90 2 13 12 11.37 10.98 10 0 6 42.68 13.50 4 8 15 349.49 70.03 10 0 6 62.37 19.68 -7 5 11 932.96 136.37 9 14 7 307.59 69.08 10 11 10 1391.98 70.53 -4 11 5 23.68 22.32 -7 5 11 923.35 201.43 10 2 8 1545.64 89.82 -1 12 0 873.72 53.21 4 -7 6 70.05 26.81 -4 11 6 567.98 146.64 12 4 -4 688.47 110.82 -1 7 15 73.01 21.89 -1 7 15 99.89 20.55 -12 -4 4 744.22 54.95 11 9 9 9.49 15.55 -2 -10 6 502.19 99.16 10 13 2 570.94 142.02 -5 9 10 242.68 68.53 6 12 13 1163.64 207.80 -5 9 10 253.62 45.71 -10 -13 -2 566.98 114.86 -8 -1 11 414.31 85.84 2 10 -6 406.39 104.81 6 12 13 1136.18 49.92 -4 5 14 114.01 21.76 -1 13 8 65.05 18.78 -1 13 8 70.31 26.80 -4 5 14 136.97 33.46 6 15 7 148.76 33.92 -6 9 3 142.28 31.12 6 15 7 138.32 24.33 0 -2 13 13.55 10.75 3 -7 7 1.40 9.90 3 -7 7 8.84 12.53 -12 -9 1 1862.14 168.73 -7 8 4 2853.78 124.26 12 9 -1 1955.30 126.20 -5 10 7 170.77 41.45 -7 8 5 2152.23 101.13 -7 -9 7 4.53 7.86 7 9 -7 21.49 21.97 -1 13 4 83.92 25.57 -1 13 4 120.88 28.15 5 14 11 659.77 116.88 7 14 1 64.30 21.86 5 14 11 548.14 109.70 -7 -14 -1 71.19 17.89 5 15 5 237.72 86.94 4 14 11 389.50 72.49 12 4 5 14.36 11.03 4 14 11 346.18 112.50 6 15 5 22.22 11.70 -12 -7 3 305.70 63.88 12 7 -3 277.92 82.91 4 6 15 509.17 91.19 -4 -6 -15 451.83 68.32 4 6 15 444.13 129.53 -5 -1 13 314.89 81.91 6 6 -10 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112.09 -10 3 6 629.65 140.35 -12 -1 1 3656.31 124.63 -2 -4 12 1913.01 154.41 4 15 7 109.55 23.73 1 14 4 362.88 80.26 3 -2 12 73.94 24.67 3 -2 12 61.49 20.19 1 14 4 300.85 77.31 4 15 7 126.29 30.31 -4 11 4 2284.90 95.83 -10 3 -1 6092.54 161.96 -3 -4 12 175.71 34.99 -7 7 -1 236.82 56.17 -6 9 7 291.99 80.56 -6 2 13 893.85 136.35 -9 4 8 173.29 49.26 9 13 0 111.95 27.50 -9 -13 0 118.80 25.49 12 10 6 1617.42 149.22 5 15 8 326.70 82.49 9 9 12 1583.85 80.63 5 15 8 320.56 72.69 -4 11 7 399.77 83.15 11 0 -6 264.83 84.98 -11 0 6 348.41 82.11 2 -6 9 119.04 32.10 -7 7 9 94.51 23.94 11 3 7 308.65 118.11 -7 7 9 67.57 20.37 -7 8 3 66.37 21.66 11 12 7 5056.44 173.02 -3 0 14 61.02 24.42 -7 3 12 347.34 83.57 1 12 13 2202.06 100.32 -9 3 9 27.55 16.21 1 12 13 2370.03 141.25 7 10 -6 123.05 29.07 -7 -10 6 77.13 30.47 -2 10 13 -3.60 14.92 9 0 8 12.76 7.90 -5 6 13 457.25 124.43 9 12 -2 71.32 17.78 -5 6 13 481.74 102.19 -9 -12 2 104.45 17.41 9 0 8 24.95 14.30 -4 1 14 350.76 78.67 -2 10 13 18.47 11.93 -12 -1 0 109.69 28.27 12 1 0 90.68 35.17 8 13 11 1337.87 157.08 8 13 11 1392.63 65.95 8 8 13 402.54 113.50 -10 -13 -8 10.84 10.68 10 13 8 22.54 18.52 -7 8 6 927.21 133.82 -3 9 13 739.10 111.15 11 1 5 111.48 37.91 -3 9 13 921.80 165.57 8 4 12 214.08 55.37 9 14 3 926.78 212.16 -9 -14 -3 920.33 151.57 -8 -13 1 578.52 127.27 8 13 -1 645.75 129.55 0 -6 10 146.76 20.91 -11 1 5 29.84 10.53 3 11 -5 16.19 18.65 11 -1 -5 6.86 11.23 -4 -2 13 970.34 108.35 -3 -11 5 8.82 9.99 3 4 15 3297.88 225.77 3 4 15 3592.56 115.00 12 1 -2 153.36 46.02 7 15 6 20.06 15.33 1 13 0 83.13 30.05 6 15 8 84.17 23.01 -12 -1 2 213.41 51.18 0 -7 9 815.39 51.47 6 15 8 70.62 24.49 12 5 6 13.04 9.83 4 9 15 65.33 25.12 -3 10 12 4.09 11.58 -3 10 12 8.94 7.46 -8 6 8 76.19 21.55 4 9 15 76.87 33.02 8 9 13 1602.84 81.22 -8 6 8 132.59 34.26 6 14 11 2141.90 107.60 1 0 14 509.53 139.62 -6 1 13 1722.07 84.00 6 14 11 2365.49 109.62 1 0 14 567.72 142.83 12 8 7 3405.29 153.83 11 10 9 798.91 84.66 -6 3 13 15.91 16.04 4 15 5 405.12 87.97 4 15 5 347.87 103.03 9 -1 7 95.94 33.12 1 11 14 291.39 46.29 1 -9 6 1266.96 63.63 9 -1 7 131.78 32.42 1 11 14 222.98 77.40 2 12 -3 9.04 14.20 2 14 2 12.37 6.95 2 3 15 403.95 75.24 -5 9 -1 1926.06 251.82 2 3 15 429.37 93.17 7 15 7 808.85 136.92 -2 3 15 387.09 83.15 -2 6 15 397.00 83.53 -2 3 15 450.44 141.38 -2 6 15 315.99 105.79 2 -4 11 9.27 8.41 8 12 12 122.93 38.32 12 11 4 904.53 149.88 -7 -1 12 3120.30 186.76 2 -4 11 4.04 15.96 8 12 12 139.24 50.97 3 14 11 262.05 91.25 3 14 11 328.61 67.59 9 12 11 945.72 205.06 9 7 12 60.73 18.87 7 15 5 208.84 66.97 9 13 10 4942.52 206.34 -9 1 10 67.98 34.78 4 15 8 242.61 56.49 4 15 8 222.00 66.29 10 3 9 1801.33 84.61 6 15 4 1094.85 233.67 10 9 -5 33.30 22.70 9 14 8 2314.56 207.61 5 15 4 157.74 35.85 1 14 9 169.83 45.32 -2 12 10 2225.63 101.70 -10 -9 5 21.95 10.47 -2 12 10 2338.35 121.49 1 14 9 196.27 42.56 12 11 3 46.74 27.34 -12 -11 -3 19.03 8.38 5 13 -2 1240.90 193.27 12 10 0 2774.46 115.70 9 2 -10 21.48 12.10 -5 -13 2 1291.27 101.97 -9 -2 10 8.10 15.92 -12 -10 0 2704.43 93.72 11 11 -1 89.64 28.68 9 1 9 111.81 36.16 6 5 14 60.90 30.50 6 5 14 73.90 24.48 12 2 3 406.01 67.80 -6 6 12 1069.64 140.51 -6 6 12 1096.53 140.44 12 7 7 281.75 100.77 -4 9 12 4.61 12.25 -4 9 12 -23.14 17.67 9 4 11 627.12 106.83 -1 -4 12 6.68 16.22 3 14 1 622.81 73.13 10 12 -1 2797.66 133.28 12 9 7 1123.34 63.14 8 7 13 800.97 57.69 -10 -12 1 2764.32 132.99 8 2 11 328.81 118.12 -9 -9 6 96.21 19.56 8 2 -11 1565.32 261.72 9 9 -6 100.96 49.58 -8 -2 11 1733.94 104.52 -7 -7 9 28.48 11.83 -6 9 2 8.60 18.48 7 7 -9 56.23 25.73 9 10 12 842.10 98.67 -11 -12 -1 1193.73 118.06 11 12 1 894.08 203.35 -11 -6 6 118.56 29.11 -4 -4 12 62.93 20.65 2 13 -1 996.56 128.17 11 6 -6 135.88 41.33 12 2 -4 171.04 48.02 -6 8 10 318.43 69.23 -6 8 10 256.74 63.40 -12 -2 4 164.34 33.38 -2 11 12 79.63 20.20 -2 11 12 34.38 21.24 -1 13 9 14.93 14.61 -1 13 9 15.06 10.81 12 6 -4 352.73 123.22 2 -7 8 1514.90 133.05 7 2 12 208.00 36.10 -5 10 8 35.24 17.58 7 2 12 214.48 52.69 -9 5 0 211.44 44.83 6 13 -2 78.98 29.39 -12 -6 4 427.18 78.13 0 2 15 497.69 77.34 11 2 -7 1584.20 195.05 0 2 15 508.18 127.73 4 5 15 1917.64 176.60 4 5 15 1920.67 80.79 -11 -2 7 1532.38 132.23 4 2 14 500.80 142.47 -11 -3 7 194.21 36.74 4 2 14 527.28 98.07 11 3 -7 191.25 46.23 0 -5 11 68.31 24.09 7 4 13 133.10 34.79 10 8 11 610.36 136.97 12 1 1 0.02 5.05 -1 11 13 252.72 79.31 -1 11 13 230.04 49.56 -12 -1 -1 -0.10 5.96 11 6 9 20.41 15.86 7 13 12 280.58 55.64 -3 12 6 706.75 184.05 -1 13 3 305.02 71.06 0 13 1 272.56 74.77 10 9 11 437.10 139.57 7 13 12 227.07 31.39 10 10 -4 29.67 27.17 -10 -10 4 28.52 16.30 6 -3 9 1942.63 109.64 6 -3 9 2016.92 91.95 -1 2 15 19.88 17.36 12 11 5 12.71 20.49 -1 2 15 15.14 16.36 -8 -12 3 211.65 38.87 -10 -8 6 3127.49 135.41 10 8 -6 2865.22 151.43 8 12 -3 214.33 46.64 -9 -5 9 84.57 43.39 -8 6 -1 1014.02 62.35 9 5 -9 94.60 25.76 -11 1 -2 86.14 32.83 -4 11 3 1246.35 122.18 0 -8 8 -23.49 18.73 -4 6 14 2929.71 183.37 9 10 -5 141.23 39.88 -9 -10 5 154.26 31.72 11 4 8 3233.34 161.87 -4 6 14 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5680.04 192.34 -3 12 7 307.93 67.43 -8 -14 -1 6113.27 194.60 5 1 13 3714.90 122.57 13 7 2 27.01 11.29 5 1 13 4076.65 133.84 -7 -11 5 133.58 34.01 7 11 -5 95.23 34.37 7 15 4 90.94 51.35 -8 7 5 1062.70 100.56 0 13 11 100.65 25.89 1 -2 13 39.29 29.10 0 13 11 136.39 32.18 0 9 15 2834.78 296.44 4 0 13 286.32 36.99 1 -2 13 100.69 23.72 4 0 13 303.28 76.10 0 9 15 2620.62 97.02 3 15 7 414.68 92.51 3 15 7 415.89 102.90 3 15 6 481.61 129.91 3 15 6 449.64 103.20 4 15 4 978.22 111.39 -6 4 13 13.02 17.65 -1 10 14 2438.39 103.75 2 10 15 872.59 48.95 2 10 15 831.16 177.69 -1 10 14 2612.46 134.03 13 6 2 97.24 35.44 -6 4 13 5.62 17.21 4 13 13 4042.83 214.49 4 13 13 3788.33 118.74 5 14 0 1480.42 201.67 -11 2 3 12.94 7.94 1 14 3 18.59 25.65 5 8 15 679.99 203.23 1 14 3 9.07 6.49 -10 4 3 159.86 44.80 5 8 15 625.29 105.65 5 3 14 2.60 8.39 -6 9 8 428.29 86.19 13 7 1 172.91 53.12 5 3 14 20.78 15.69 8 14 10 801.81 182.21 6 -4 8 85.29 25.54 -8 7 3 609.09 115.84 6 -4 8 64.82 22.19 -6 -14 0 179.74 59.72 1 13 12 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187.74 46.94 -3 12 4 946.14 213.12 11 12 8 4714.52 171.35 7 9 14 62.31 25.91 -12 -8 3 58.44 12.19 12 9 -2 282.30 81.85 12 8 -3 19.61 9.78 9 6 12 221.48 63.23 9 2 10 28.16 17.33 -12 -9 2 315.23 65.84 -2 2 15 14.49 12.89 7 14 11 732.61 159.25 7 14 11 738.98 105.15 7 -3 8 19.64 8.88 -2 2 15 35.68 14.61 4 10 15 12.57 10.14 4 8 -9 102.81 40.67 -4 -8 9 115.03 19.98 -2 7 15 466.92 91.45 -2 7 15 390.97 124.40 3 13 13 4.80 13.78 4 10 15 -4.01 13.96 7 -3 8 34.09 17.74 3 13 13 23.54 14.41 -9 2 10 1075.14 195.58 2 -3 12 232.66 63.15 -5 8 12 122.45 25.04 2 -3 12 267.01 75.32 7 13 -2 62.16 34.68 -5 8 12 121.69 35.68 -7 -13 2 22.15 18.44 3 15 8 794.62 90.71 4 12 14 2977.77 93.28 11 11 9 3297.31 133.82 11 9 -4 216.17 63.31 -11 -9 4 285.22 44.84 3 15 8 620.67 133.48 3 15 5 29.15 25.22 -6 -5 11 715.17 145.29 6 5 -11 693.04 188.67 3 15 5 28.00 13.73 4 12 14 3009.73 207.15 -13 -5 0 165.83 46.04 -4 10 11 363.61 124.33 -10 -2 9 639.44 128.25 -2 -11 5 1551.80 207.98 7 -1 10 2032.07 82.39 10 2 -9 547.95 162.67 7 -1 10 1660.96 55.42 -4 10 11 382.10 82.21 13 5 0 182.69 61.61 2 11 -5 1823.96 111.59 13 8 2 445.34 143.25 8 15 6 43.90 27.31 8 6 13 500.68 139.33 -10 2 8 33.40 19.15 5 -5 8 1654.04 66.76 5 -5 8 1432.27 120.25 3 12 14 335.65 99.36 3 12 14 396.66 88.28 12 11 6 1195.98 73.74 -4 0 14 1816.37 90.10 9 3 -10 167.52 63.08 -1 11 -3 2.75 10.01 6 15 3 3977.62 132.55 -9 -3 10 145.46 37.65 5 -2 11 25.01 13.50 5 9 15 128.69 31.01 5 9 15 70.00 23.76 -4 -12 4 102.78 18.67 5 -2 11 9.74 9.47 -10 -11 3 35.62 23.29 11 13 5 168.54 44.37 -9 4 -3 176.97 38.74 -11 -13 -5 146.03 38.70 10 11 -3 60.66 38.21 -10 -7 7 44.58 21.01 5 15 3 16.63 13.90 10 7 -7 84.56 38.84 13 6 3 971.02 69.44 9 11 -4 183.99 51.41 -5 3 14 168.50 52.23 13 7 0 149.69 43.13 -13 -7 0 120.61 38.77 4 9 -8 60.84 28.80 -4 -9 8 115.87 16.27 6 12 -4 338.19 68.68 -10 3 7 11.98 7.16 -9 -11 4 204.68 35.55 -1 -1 14 158.28 36.13 -6 -12 4 380.62 58.29 -3 -8 9 44.38 18.38 -2 -1 14 129.17 28.92 6 -1 11 458.30 33.21 -8 7 6 255.54 55.64 3 8 -9 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74.19 -5 2 14 1624.33 99.48 0 -4 12 140.87 49.07 -11 -10 3 465.43 78.74 -8 5 10 692.28 150.19 -8 5 10 746.56 158.00 9 7 -8 5.27 15.48 -9 -7 8 3.89 9.53 10 0 -9 16.00 12.13 0 12 -2 103.07 30.07 -13 -8 -1 6.08 5.07 -10 0 9 -11.38 18.19 11 10 -3 423.69 91.91 13 8 1 19.50 13.21 1 14 10 121.14 32.84 -8 7 2 126.59 34.52 7 14 0 205.90 56.18 -7 -14 0 176.25 37.95 1 14 10 174.96 35.98 -7 -2 12 1731.71 112.97 -8 -9 7 522.45 86.17 5 6 15 487.96 129.81 3 7 -10 123.97 42.64 -3 -7 10 104.53 24.92 5 6 15 589.69 71.49 8 9 -7 581.29 121.69 12 11 1 236.96 78.69 2 0 14 377.67 86.67 2 0 14 324.71 99.07 1 10 15 93.61 30.93 -12 -11 -1 275.94 57.04 4 7 -10 205.61 59.72 1 10 15 98.99 25.32 -4 -7 10 181.41 52.00 -5 -9 8 70.94 17.09 4 -5 9 578.81 140.68 10 4 10 179.48 51.95 4 -5 9 642.05 99.35 12 4 6 30.58 16.15 5 9 -8 57.42 20.94 -5 -4 12 1782.17 82.25 2 -8 7 203.62 55.28 -5 -8 9 899.76 167.90 10 14 6 216.33 49.43 -5 -2 13 497.83 101.48 -10 -14 -6 211.47 47.62 5 8 -9 788.90 181.41 -3 5 15 -6.78 21.70 -3 5 15 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222.36 84.03 -5 -2 14 119.67 28.57 13 2 -4 6.24 6.19 9 5 13 62.57 25.85 -13 -2 4 12.31 10.57 -12 -7 6 966.55 115.53 12 7 -6 826.69 220.75 -12 -1 7 191.82 61.54 -3 3 16 31.07 14.06 3 -1 14 -12.11 17.73 -11 -6 8 16.69 17.51 -3 3 16 25.02 15.44 3 -1 14 4.43 4.00 12 1 -7 158.44 66.74 11 6 -8 40.97 21.59 -6 -9 9 37.46 29.56 6 9 -9 47.73 31.71 -10 5 0 281.26 86.19 -9 7 5 97.59 25.67 4 -3 12 145.81 57.21 -2 12 13 956.04 77.56 4 -3 12 150.93 51.26 -2 12 13 795.34 143.44 4 11 16 83.62 41.33 4 11 16 135.19 45.45 6 16 3 1468.67 206.08 0 -4 13 11.30 9.45 -10 -10 6 165.97 32.40 10 10 -6 150.06 44.08 -9 5 10 74.50 25.80 -5 5 15 379.88 70.64 6 -6 7 -7.48 12.03 0 10 16 98.34 40.54 1 11 -6 260.50 107.89 -1 -11 6 314.87 94.20 14 7 2 74.74 28.34 -5 5 15 335.35 109.88 -2 -1 15 338.63 98.35 7 6 15 344.19 115.00 2 11 16 9.62 19.75 0 10 16 56.42 22.23 2 11 16 -3.43 13.10 6 4 15 -8.95 19.27 12 9 10 508.59 171.64 7 15 0 8.23 15.52 -2 10 15 14.75 10.14 -2 10 15 25.73 14.92 -7 -15 0 32.66 12.12 8 16 4 548.93 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-10 9 14.64 9.15 2 14 15 577.28 153.56 10 11 14 61.71 33.80 13 12 9 295.87 113.42 14 8 7 11.54 25.26 11 10 13 -2.70 19.44 3 10 -9 19.63 24.86 -9 -15 1 3.20 11.15 -6 6 15 357.75 109.29 -6 6 15 288.71 104.26 8 17 9 6.81 16.22 -2 8 17 523.63 108.86 -2 8 17 404.28 156.33 14 10 -1 267.47 103.07 -4 12 12 9.14 14.24 -8 1 14 705.69 226.05 6 2 15 21.58 16.81 11 9 13 76.72 30.76 -3 4 17 -1.59 21.29 -3 4 17 3.22 13.90 -12 3 5 2.49 8.22 11 15 10 55.35 44.08 13 13 8 43.41 22.58 -8 2 14 888.39 288.01 8 16 12 975.44 247.51 -9 8 6 509.65 167.41 10 8 14 871.19 100.86 7 17 10 13.39 19.14 7 17 10 6.79 9.25 -11 5 5 69.27 24.22 12 2 -9 198.33 87.98 -13 1 3 227.24 64.97 -12 -2 9 235.51 50.25 -5 11 12 257.06 66.69 -1 -13 4 370.73 146.24 -6 11 2 343.30 85.40 -11 5 2 18.96 21.79 -7 6 14 131.07 51.35 -9 7 -1 532.55 146.54 -1 2 17 585.54 180.48 -1 2 17 631.21 192.61 -7 6 14 197.42 59.11 14 10 7 409.81 181.62 -10 -8 9 415.76 98.69 -4 13 9 215.43 68.14 10 3 12 256.47 102.45 -8 9 8 5.75 9.67 0 2 17 2840.21 94.47 10 8 -9 442.46 153.86 0 2 17 2489.99 196.72 5 -7 8 417.42 127.97 -14 -4 4 4.70 11.44 -4 -7 12 522.67 155.55 14 4 -4 9.15 10.73 0 12 16 209.69 84.42 0 12 16 235.25 83.24 3 13 -5 70.48 40.28 1 15 13 82.12 30.86 14 8 -3 1372.37 83.13 -3 -13 5 87.75 29.20 -8 9 2 3.59 7.51 4 11 -8 7.08 22.43 -4 -11 8 -0.69 17.77 6 15 -2 19.73 12.55 -6 -15 2 40.35 20.62 0 -10 8 1317.07 177.34 -8 -7 11 74.52 32.80 -2 14 2 9.32 11.71 8 7 -11 33.14 29.29 3 1 16 119.48 47.90 5 16 13 229.39 101.34 5 16 13 314.87 91.64 -12 -12 3 5.66 10.22 12 12 -3 12.26 15.78 3 1 16 166.14 44.77 12 15 4 92.30 41.48 1 16 10 179.81 67.23 9 10 -8 1.43 14.04 -13 -3 7 146.18 44.06 1 16 10 7.38 13.03 -7 10 9 36.64 13.98 4 17 5 1528.18 86.72 13 3 -7 137.08 54.66 5 6 17 185.42 84.65 -3 -7 12 29.22 14.99 -9 -10 8 -2.75 15.26 12 3 -9 88.17 35.11 -12 -3 9 59.73 26.77 12 15 7 9.74 18.76 2 13 16 104.45 35.80 13 7 -6 27.53 20.99 14 6 -4 -1.89 18.39 -1 15 4 23.33 12.80 -13 -7 6 28.06 10.29 2 13 16 109.52 21.36 7 15 14 -8.32 21.93 -14 -6 4 24.94 19.47 -10 6 8 19.31 16.12 -3 6 17 -0.99 10.20 5 17 4 36.69 18.88 -9 8 3 -3.84 15.38 -3 6 17 17.65 16.62 7 6 16 895.10 148.54 -9 2 13 42.72 21.13 -6 8 14 459.55 93.67 -13 -4 7 15.49 12.04 -6 -11 8 55.67 22.94 6 11 -8 37.57 29.00 8 13 15 77.56 34.08 -11 4 8 1557.95 89.59 13 4 -7 -2.41 13.55 -9 -11 7 638.69 164.74 13 6 9 13.72 15.19 9 11 -7 700.01 236.88 -3 14 7 289.20 70.47 -10 0 12 209.00 62.59 14 12 4 31.30 28.27 4 -7 9 24.01 19.96 8 5 15 367.35 131.48 11 15 1 37.49 20.06 -11 -15 -1 32.13 15.47 -1 15 10 117.57 58.57 7 -6 7 121.67 46.85 8 13 -5 67.56 24.22 -8 -13 5 53.57 17.48 6 16 13 15.30 21.48 6 16 13 30.43 22.32 12 8 -7 119.99 37.12 11 11 13 218.39 103.97 -9 -14 3 431.32 67.48 1 11 17 -13.79 21.01 -12 -8 7 103.75 31.93 1 11 17 9.31 10.87 9 14 -3 327.58 108.97 1 -2 15 692.19 270.08 11 16 6 -7.79 27.58 9 8 15 54.46 19.76 1 -2 15 807.72 121.50 -12 -1 9 345.07 102.30 -9 -1 13 1066.55 159.54 -3 14 6 24.06 15.55 0 15 12 165.14 33.64 0 15 12 196.03 76.51 1 -11 6 161.53 73.83 12 1 -9 233.25 112.20 9 11 15 790.12 253.68 -2 -8 11 12.20 23.06 2 -3 14 1079.35 114.96 -5 -15 2 58.80 23.28 2 -3 14 1152.01 61.98 5 15 -2 76.60 36.33 -8 0 14 174.06 50.06 14 12 3 146.93 51.65 9 17 7 26.05 21.68 5 11 17 60.27 34.73 7 15 -2 10.09 17.63 -10 -1 12 1458.47 124.25 -7 -15 2 6.81 9.74 -4 0 16 82.85 30.90 4 -3 13 1696.78 100.75 4 -3 13 1588.12 69.99 13 14 5 139.89 48.26 1 -7 11 98.89 29.52 -9 6 11 76.48 26.19 6 8 -11 212.30 96.53 -2 -9 10 54.57 25.12 0 14 14 224.10 79.07 -3 13 12 42.93 14.73 0 14 14 272.72 93.40 10 16 10 -27.63 25.55 -5 -4 14 12.34 7.36 14 12 5 371.65 159.81 6 4 16 469.09 176.07 8 -5 7 1546.10 61.67 -11 2 10 120.41 39.54 9 17 6 43.34 24.41 -8 3 14 241.95 74.56 13 9 10 -3.54 21.36 4 16 13 264.52 91.15 4 16 13 250.70 78.58 11 16 7 6.65 24.22 11 8 13 158.82 61.87 -1 14 13 12.45 16.45 4 17 10 4.30 10.64 -9 -9 9 0.40 6.84 4 17 10 17.30 13.46 -1 14 13 24.00 18.99 13 10 10 49.64 28.33 9 9 -9 0.77 30.49 11 16 5 281.68 75.80 -5 -2 15 21.40 16.59 11 13 -3 130.92 49.10 14 7 7 852.82 57.42 -13 -2 7 73.21 28.57 8 17 4 191.74 72.23 -5 -7 12 461.28 100.84 -6 -1 15 31.40 35.39 -11 -13 3 189.96 40.99 7 14 15 167.68 51.80 -3 14 8 11.95 11.23 -2 2 17 365.90 117.12 -3 3 17 18.49 21.42 3 17 7 8.46 19.83 13 14 4 410.82 129.91 3 17 7 12.23 13.06 -3 3 17 17.82 18.54 -4 8 16 36.41 16.45 6 13 16 62.52 41.90 -10 1 12 30.63 28.85 -13 1 4 810.30 109.45 -4 8 16 70.71 26.28 14 11 0 138.90 49.68 -8 7 12 8.99 8.17 3 17 8 79.37 26.15 3 17 8 60.73 40.12 1 2 17 14.17 12.41 1 2 17 21.91 16.48 13 14 6 62.65 46.28 1 -6 12 10.55 15.00 6 -7 7 89.41 34.50 -9 8 7 111.25 48.21 6 14 -4 241.12 66.70 12 6 11 12.65 10.98 -6 -14 4 292.21 54.16 9 17 8 365.65 140.04 11 5 12 593.76 141.83 6 9 17 0.81 14.83 -14 -3 4 18.15 12.65 -11 5 6 532.76 167.97 14 3 -4 106.81 44.97 13 5 -7 -10.33 20.60 -13 -5 7 12.48 8.09 1 -8 10 129.70 25.26 -2 -7 12 63.79 33.66 3 -1 15 60.96 34.42 3 -1 15 40.84 15.77 -10 -13 4 222.13 69.25 10 13 -4 293.43 87.31 12 4 -9 74.25 43.61 -12 -4 9 52.89 33.89 9 16 1 127.21 35.00 -9 -16 -1 129.49 34.03 -5 6 16 1.24 12.62 -5 6 16 -12.76 18.94 -11 5 1 168.83 66.10 -5 1 16 74.25 20.89 6 16 0 100.80 45.73 -6 -16 0 133.81 45.71 10 12 14 152.21 55.07 5 14 -4 40.65 27.59 2 15 14 1961.89 123.62 2 15 14 1995.77 128.62 14 11 7 358.09 65.10 0 -4 14 107.27 40.72 8 1 13 841.43 57.79 -9 5 12 20.15 17.53 7 10 -9 7.26 26.40 3 11 -8 -15.61 23.63 -3 -11 8 9.86 10.02 12 15 3 31.07 11.76 9 12 -6 2440.70 105.25 -9 -12 6 1953.15 217.26 7 3 15 11.30 20.61 -5 12 2 15.55 10.69 9 15 13 22.76 17.87 14 12 2 198.40 79.73 2 16 12 0.73 7.77 -4 13 3 81.56 30.33 2 16 12 14.84 22.05 6 17 11 122.13 40.34 6 17 11 148.55 53.92 -13 0 6 13.16 10.47 3 17 6 66.94 31.01 10 16 2 109.12 27.42 8 17 10 31.81 25.62 11 5 -10 11.91 25.96 -10 -16 -2 93.66 34.71 -13 -10 4 4.57 12.43 2 14 -3 19.08 21.00 -11 -5 10 -3.69 13.78 13 10 -4 -21.85 20.82 3 17 6 77.48 37.05 14 7 -4 5.62 10.93 -6 11 10 43.76 18.87 -14 -7 4 8.50 9.62 9 17 5 270.64 89.58 -9 -17 -5 288.31 82.98 10 7 14 287.97 119.09 7 16 0 23.97 17.08 5 12 -7 -2.78 23.32 10 5 -11 103.10 42.37 -7 -16 0 27.91 17.12 12 14 10 10.86 15.03 -10 -5 11 96.15 36.23 -10 5 10 500.81 165.20 4 4 17 33.30 17.58 4 4 17 13.88 14.62 3 -6 11 113.82 74.66 13 8 10 2463.15 133.91 3 -6 11 193.03 56.19 -2 -1 16 12.11 7.52 13 11 10 19.04 26.63 -12 -14 0 45.18 17.38 -9 8 2 33.11 24.05 9 1 12 27.46 24.89 7 16 13 132.10 40.02 11 7 -9 106.02 53.53 6 0 14 7.16 11.79 3 17 9 108.80 55.07 -12 3 6 37.16 22.57 3 17 9 152.04 49.36 -3 7 17 411.48 128.63 -3 7 17 535.16 96.63 -11 -7 9 132.23 38.33 -10 -2 12 34.20 20.94 5 17 11 656.85 94.54 5 17 11 505.81 169.05 -2 -10 9 602.23 143.04 8 9 16 971.02 68.20 -3 11 15 44.46 31.21 5 -1 14 -4.48 7.94 -1 -1 16 1528.46 173.38 3 3 17 13.45 14.91 5 -1 14 0.42 11.05 12 13 11 467.57 209.56 -3 11 15 55.26 20.24 3 3 17 12.63 14.12 -1 -1 16 1513.13 290.93 6 17 3 538.49 137.11 -9 3 13 111.17 44.72 7 11 -8 30.07 21.26 8 10 16 130.51 32.06 -11 -16 -4 14.38 18.33 7 9 -10 98.77 64.79 -7 -11 8 34.85 19.86 14 12 6 103.82 49.36 1 7 18 22.69 16.37 12 4 10 3.27 10.32 11 16 4 48.89 34.71 -7 -14 4 794.04 112.35 7 14 -4 648.45 207.63 3 -10 6 1959.46 179.01 6 12 -7 129.67 59.40 3 -5 12 116.30 61.18 3 -5 12 134.46 60.07 -12 0 9 35.00 17.67 13 11 -3 95.12 42.10 3 12 17 1068.21 82.76 -13 -11 3 135.42 45.16 3 12 17 818.73 250.35 7 17 3 778.92 233.73 4 15 -2 33.66 18.99 4 17 4 2376.38 129.09 11 12 13 30.09 15.85 -8 6 13 32.70 22.10 2 0 16 981.60 133.54 -13 -9 5 231.30 60.55 13 9 -5 227.65 86.37 -8 6 13 16.90 19.97 12 10 12 -8.15 20.30 -7 10 1 7.15 21.90 2 0 16 1274.20 79.62 5 16 0 61.65 32.00 2 7 18 18.01 13.98 -9 7 10 34.57 22.21 -8 8 11 73.59 31.71 -8 -15 2 1472.98 197.68 -3 -6 13 72.95 20.99 4 12 17 50.75 33.76 9 7 15 -6.65 18.11 -10 4 11 14.98 19.00 8 15 -2 1503.00 263.21 2 8 18 9.13 13.62 -1 10 17 1551.18 258.85 -1 10 17 1866.91 97.53 -2 -3 15 488.93 171.88 -2 12 15 37.22 23.53 12 9 12 7.32 18.29 -2 12 15 47.04 23.75 1 6 18 9.44 12.07 -4 -6 13 16.25 11.57 7 17 11 143.87 67.49 3 -7 10 72.97 13.38 7 17 11 220.63 67.51 -12 -13 2 103.74 33.97 -4 11 14 -3.11 13.01 1 -5 13 36.94 27.80 4 12 -7 215.31 90.09 1 -5 13 58.63 25.15 -3 12 14 22.38 16.73 -3 12 14 7.49 9.49 -3 -3 15 187.35 70.02 -8 9 9 175.68 54.51 9 17 9 20.35 14.48 1 12 -6 35.08 19.46 1 16 11 11.35 8.33 1 8 18 82.21 49.08 1 16 11 -4.40 14.72 -10 2 12 102.53 38.95 -8 9 1 15.47 12.74 -13 -1 7 97.81 42.49 -10 -7 10 12.72 11.29 1 14 15 295.84 137.87 1 14 15 342.87 110.48 10 7 -10 6.25 18.40 -9 -8 10 23.09 23.27 3 16 13 381.08 121.80 -10 6 -1 245.49 89.35 3 16 13 309.37 144.24 1 13 16 795.23 203.13 -4 10 15 60.77 29.32 -4 10 15 37.76 20.18 1 13 16 995.97 66.77 -11 -1 11 34.13 19.18 11 3 11 29.51 21.84 -3 -1 16 7.75 8.01 -8 4 14 250.64 93.75 8 8 16 800.93 96.84 13 13 9 181.39 70.33 -2 9 17 5665.16 158.08 -2 9 17 5328.59 141.52 4 -8 8 101.50 32.39 5 5 17 149.06 54.40 4 14 -4 29.01 12.75 -7 4 15 123.75 32.37 -10 7 4 11.37 16.00 12 11 12 129.08 44.55 1 -9 9 2268.96 96.63 7 1 14 146.13 90.72 11 7 13 42.43 29.67 0 6 18 5.30 11.14 5 17 3 177.69 53.67 0 7 18 308.33 138.78 -13 1 5 23.02 14.30 2 -10 7 194.78 67.16 14 9 8 157.24 68.87 -10 7 5 468.62 125.33 -6 11 1 57.66 20.08 14 10 -2 67.93 40.90 -2 14 12 3.61 12.05 2 12 17 270.61 81.79 2 12 17 215.46 102.64 2 6 18 2.47 8.88 14 9 -3 248.13 101.54 3 17 5 5.26 6.93 -14 -9 3 2.22 5.49 12 7 -8 196.31 90.24 -12 -7 8 252.74 43.90 0 11 17 -6.76 13.98 0 11 17 -3.31 19.86 -3 2 17 247.68 99.92 14 6 7 16.77 13.33 -8 -16 0 16.17 13.39 0 -1 16 927.99 89.21 0 -1 16 824.84 111.32 3 8 18 743.76 111.34 -2 -6 13 68.33 34.37 8 16 0 15.31 11.13 15 8 2 29.77 21.68 15 7 1 169.99 77.39 11 2 -11 15.52 22.64 -11 -2 11 33.89 23.22 15 7 2 4.91 6.85 2 13 -5 16.85 24.65 4 17 11 258.63 89.50 -1 -3 15 10.45 9.28 -1 -8 11 9.39 14.18 4 17 11 310.08 92.40 -6 7 15 149.00 40.59 -11 0 11 43.19 29.32 4 -2 14 1244.42 83.47 14 10 8 342.80 148.23 4 -2 14 1279.39 129.67 2 2 17 10.81 11.07 -9 8 8 33.73 21.58 -13 -6 7 72.22 22.22 13 6 -7 74.14 39.32 2 2 17 9.18 19.09 -9 -17 -4 15.68 15.96 9 4 14 85.51 48.03 9 17 4 13.12 15.09 0 -11 7 287.22 93.36 14 12 1 20.80 32.42 2 9 18 391.44 162.18 8 17 3 75.24 32.53 -2 11 16 94.79 35.91 3 17 10 10.07 15.15 3 17 10 14.65 17.89 7 5 16 283.48 86.83 -2 11 16 59.40 37.39 -8 -17 -3 85.07 27.06 -12 2 8 410.73 123.91 14 5 -5 118.56 42.91 3 -4 13 984.59 128.29 3 -4 13 1062.78 144.87 -14 -5 5 107.92 38.71 14 4 -5 106.24 44.70 -10 7 3 -15.62 15.81 -11 5 7 177.78 63.89 -14 -4 5 102.30 49.57 15 8 1 20.14 20.23 3 7 18 14.21 5.79 7 12 -7 18.00 31.29 12 8 12 38.02 25.61 -10 6 9 1845.11 250.07 13 7 10 21.00 20.05 ; _shelx_hkl_checksum 67155 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_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 Ni1 Ni 0.18361(3) 0.93468(3) -0.02753(2) 0.02036(11) Uani 1 1 d . . . . . Fe1 Fe 0.40871(3) 0.42786(3) 0.32892(3) 0.02071(12) Uani 1 1 d . . . . . S1 S 0.08817(6) 0.93269(6) -0.15137(5) 0.02423(15) Uani 1 1 d . . . . . S2 S 0.12877(6) 0.80737(6) 0.09249(5) 0.02220(15) Uani 1 1 d . . . . . S3 S 0.23088(6) 1.06782(6) -0.14661(5) 0.02409(15) Uani 1 1 d . . . . . S4 S 0.27671(6) 0.93873(6) 0.09600(5) 0.02406(15) Uani 1 1 d . . . . . O1 O 0.36675(17) 0.32742(16) 0.45785(14) 0.0264(4) Uani 1 1 d . . . . . O2 O 0.58261(17) 0.31681(17) 0.34352(15) 0.0305(4) Uani 1 1 d . . . . . N1 N 0.32207(19) 0.37048(18) 0.24937(16) 0.0213(4) Uani 1 1 d . . . . . N2 N 0.40988(19) 0.53442(18) 0.16185(16) 0.0217(4) Uani 1 1 d . . . . . N3 N 0.47828(19) 0.53324(18) 0.36372(16) 0.0209(4) Uani 1 1 d . . . . . N4 N 0.2388(2) 0.56712(19) 0.33924(16) 0.0227(4) Uani 1 1 d . . . . . N5 N -0.1220(2) 0.8060(2) -0.19175(19) 0.0334(5) Uani 1 1 d . . . . . N6 N -0.0498(2) 0.6260(2) 0.12990(19) 0.0326(5) Uani 1 1 d . . . . . N7 N 0.3809(2) 1.2691(2) -0.18885(19) 0.0373(6) Uani 1 1 d . . . . . N8 N 0.4368(2) 1.1040(2) 0.14216(19) 0.0312(5) Uani 1 1 d . . . . . C1 C 0.3566(2) 0.2279(2) 0.4812(2) 0.0231(5) Uani 1 1 d . . . . . C2 C 0.3670(3) 0.1498(2) 0.5869(2) 0.0272(6) Uani 1 1 d . . . . . H1 H 0.378171 0.171114 0.641138 0.033 Uiso 1 1 calc R U . . . C3 C 0.3613(3) 0.0433(3) 0.6131(2) 0.0319(6) Uani 1 1 d . . . . . H2 H 0.370981 -0.008758 0.685053 0.038 Uiso 1 1 calc R U . . . C4 C 0.3414(3) 0.0101(2) 0.5353(2) 0.0321(6) Uani 1 1 d . . . . . H3 H 0.338797 -0.064194 0.554102 0.039 Uiso 1 1 calc R U . . . C5 C 0.3256(3) 0.0866(2) 0.4318(2) 0.0298(6) Uani 1 1 d . . . . . H4 H 0.309534 0.065569 0.378933 0.036 Uiso 1 1 calc R U . . . C6 C 0.3329(2) 0.1956(2) 0.4022(2) 0.0240(5) Uani 1 1 d . . . . . C7 C 0.3146(2) 0.2687(2) 0.2927(2) 0.0235(5) Uani 1 1 d . . . . . H5 H 0.295129 0.240796 0.246795 0.028 Uiso 1 1 calc R U . . . C8 C 0.2930(2) 0.4361(2) 0.13881(19) 0.0219(5) Uani 1 1 d . . . . . C9 C 0.2206(2) 0.4239(2) 0.0749(2) 0.0249(5) Uani 1 1 d . . . . . H6 H 0.183758 0.368658 0.104572 0.030 Uiso 1 1 calc R U . . . C10 C 0.2011(3) 0.4926(2) -0.0338(2) 0.0273(6) Uani 1 1 d . . . . . H7 H 0.150342 0.483900 -0.076880 0.033 Uiso 1 1 calc R U . . . C11 C 0.2541(2) 0.5722(2) -0.0789(2) 0.0262(6) Uani 1 1 d . . . . . H8 H 0.241820 0.616321 -0.152854 0.031 Uiso 1 1 calc R U . . . C12 C 0.3270(2) 0.5888(2) -0.0155(2) 0.0227(5) Uani 1 1 d . . . . . C13 C 0.3437(2) 0.5217(2) 0.09430(19) 0.0205(5) Uani 1 1 d . . . . . C14 C 0.3854(2) 0.6687(2) -0.0562(2) 0.0248(5) Uani 1 1 d . . . . . H9 H 0.377275 0.714835 -0.129618 0.030 Uiso 1 1 calc R U . . . C15 C 0.4539(2) 0.6785(2) 0.0120(2) 0.0243(5) Uani 1 1 d . . . . . H10 H 0.495081 0.730421 -0.013880 0.029 Uiso 1 1 calc R U . . . C16 C 0.4625(2) 0.6109(2) 0.1205(2) 0.0224(5) Uani 1 1 d . . . . . H11 H 0.508319 0.620413 0.166688 0.027 Uiso 1 1 calc R U . . . C17 C 0.6937(3) 0.3164(3) 0.3558(2) 0.0327(6) Uani 1 1 d . . . . . C18 C 0.8064(3) 0.2205(3) 0.3550(2) 0.0388(7) Uani 1 1 d . . . . . H12 H 0.800872 0.156744 0.346524 0.047 Uiso 1 1 calc R U . . . C19 C 0.9236(3) 0.2187(3) 0.3664(2) 0.0466(8) Uani 1 1 d . . . . . H13 H 0.998480 0.152885 0.366662 0.056 Uiso 1 1 calc R U . . . C20 C 0.9353(3) 0.3114(4) 0.3776(3) 0.0510(9) Uani 1 1 d . . . . . H14 H 1.017403 0.309318 0.384065 0.061 Uiso 1 1 calc R U . . . C21 C 0.8282(3) 0.4052(3) 0.3793(2) 0.0418(8) Uani 1 1 d . . . . . H15 H 0.836097 0.468396 0.386907 0.050 Uiso 1 1 calc R U . . . C22 C 0.7043(2) 0.4093(3) 0.3697(2) 0.0295(6) Uani 1 1 d . . . . . C23 C 0.5989(3) 0.5093(2) 0.3759(2) 0.0285(6) Uani 1 1 d . . . . . H16 H 0.618413 0.563492 0.390217 0.034 Uiso 1 1 calc R U . . . C24 C 0.3834(2) 0.6395(2) 0.36648(19) 0.0242(5) Uani 1 1 d . . . . . C25 C 0.4027(3) 0.7263(2) 0.3796(2) 0.0293(6) Uani 1 1 d . . . . . H17 H 0.487179 0.718957 0.386292 0.035 Uiso 1 1 calc R U . . . C26 C 0.2983(3) 0.8260(2) 0.3832(2) 0.0349(7) Uani 1 1 d . . . . . H18 H 0.313694 0.885364 0.391780 0.042 Uiso 1 1 calc R U . . . C27 C 0.1760(3) 0.8397(2) 0.3747(2) 0.0339(7) Uani 1 1 d . . . . . H19 H 0.107275 0.907696 0.377817 0.041 Uiso 1 1 calc R U . . . C28 C 0.1507(3) 0.7525(2) 0.3610(2) 0.0299(6) Uani 1 1 d . . . . . C29 C 0.2546(2) 0.6539(2) 0.35483(19) 0.0237(5) Uani 1 1 d . . . . . C30 C 0.0277(3) 0.7572(3) 0.3546(2) 0.0336(6) Uani 1 1 d . . . . . H20 H -0.044977 0.822004 0.358886 0.040 Uiso 1 1 calc R U . . . C31 C 0.0132(3) 0.6684(3) 0.3421(2) 0.0344(6) Uani 1 1 d . . . . . H21 H -0.069423 0.670318 0.339015 0.041 Uiso 1 1 calc R U . . . C32 C 0.1208(2) 0.5746(2) 0.3340(2) 0.0281(6) Uani 1 1 d . . . . . H22 H 0.109415 0.513956 0.324416 0.034 Uiso 1 1 calc R U . . . C33 C -0.0580(2) 0.8184(2) -0.1437(2) 0.0266(6) Uani 1 1 d . . . . . C34 C -0.0109(2) 0.6948(2) 0.0811(2) 0.0257(5) Uani 1 1 d . . . . . C35 C 0.0205(2) 0.8361(2) -0.0841(2) 0.0248(5) Uani 1 1 d . . . . . C36 C 0.0401(2) 0.7795(2) 0.0225(2) 0.0247(5) Uani 1 1 d . . . . . C37 C 0.3091(2) 1.1047(2) -0.0766(2) 0.0234(5) Uani 1 1 d . . . . . C38 C 0.3290(2) 1.0482(2) 0.0301(2) 0.0242(5) Uani 1 1 d . . . . . C39 C 0.3501(2) 1.1965(2) -0.1370(2) 0.0267(6) Uani 1 1 d . . . . . C40 C 0.3900(2) 1.0788(2) 0.0925(2) 0.0256(5) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.01948(19) 0.0231(2) 0.01990(19) -0.01027(15) 0.00208(13) -0.00877(15) Fe1 0.0246(2) 0.0219(2) 0.0188(2) -0.00891(15) 0.00174(15) -0.01184(17) S1 0.0239(3) 0.0294(4) 0.0216(3) -0.0108(3) 0.0012(2) -0.0125(3) S2 0.0224(3) 0.0245(3) 0.0210(3) -0.0100(3) 0.0023(2) -0.0102(3) S3 0.0245(3) 0.0311(4) 0.0196(3) -0.0096(3) 0.0024(2) -0.0150(3) S4 0.0266(3) 0.0268(3) 0.0203(3) -0.0095(3) 0.0006(2) -0.0122(3) O1 0.0371(10) 0.0278(10) 0.0184(9) -0.0095(7) 0.0025(7) -0.0171(8) O2 0.0287(10) 0.0268(10) 0.0293(10) -0.0102(8) -0.0007(8) -0.0060(8) N1 0.0237(10) 0.0237(11) 0.0205(10) -0.0109(9) 0.0027(8) -0.0117(9) N2 0.0232(10) 0.0208(11) 0.0223(11) -0.0100(9) 0.0037(8) -0.0093(9) N3 0.0231(10) 0.0249(11) 0.0181(10) -0.0090(8) 0.0003(8) -0.0125(9) N4 0.0256(11) 0.0246(11) 0.0203(10) -0.0089(9) 0.0024(8) -0.0130(9) N5 0.0342(13) 0.0452(15) 0.0294(13) -0.0182(11) 0.0050(10) -0.0219(11) N6 0.0327(13) 0.0358(14) 0.0343(13) -0.0165(11) 0.0035(10) -0.0168(11) N7 0.0426(15) 0.0481(16) 0.0324(14) -0.0129(12) 0.0036(11) -0.0322(13) N8 0.0292(12) 0.0404(14) 0.0303(13) -0.0178(11) 0.0033(10) -0.0171(11) C1 0.0261(13) 0.0224(13) 0.0250(13) -0.0098(10) 0.0032(10) -0.0139(11) C2 0.0385(15) 0.0269(14) 0.0216(13) -0.0109(11) 0.0068(11) -0.0184(12) C3 0.0418(16) 0.0344(15) 0.0227(13) -0.0092(12) 0.0071(12) -0.0219(13) C4 0.0442(16) 0.0267(14) 0.0315(15) -0.0110(12) 0.0053(12) -0.0212(13) C5 0.0412(16) 0.0272(14) 0.0288(14) -0.0134(11) 0.0030(12) -0.0191(13) C6 0.0290(13) 0.0232(13) 0.0224(12) -0.0099(10) 0.0024(10) -0.0126(11) C7 0.0262(13) 0.0256(13) 0.0236(13) -0.0128(11) 0.0028(10) -0.0127(11) C8 0.0224(12) 0.0218(13) 0.0201(12) -0.0101(10) 0.0063(10) -0.0074(10) C9 0.0274(13) 0.0253(13) 0.0242(13) -0.0113(11) 0.0005(10) -0.0115(11) C10 0.0278(13) 0.0289(14) 0.0237(13) -0.0116(11) -0.0028(10) -0.0086(12) C11 0.0281(13) 0.0278(14) 0.0188(12) -0.0102(11) 0.0006(10) -0.0071(11) C12 0.0197(12) 0.0218(13) 0.0223(13) -0.0109(10) 0.0061(10) -0.0037(10) C13 0.0215(12) 0.0202(12) 0.0210(12) -0.0118(10) 0.0040(9) -0.0071(10) C14 0.0263(13) 0.0216(13) 0.0223(13) -0.0086(10) 0.0066(10) -0.0074(11) C15 0.0228(12) 0.0207(13) 0.0275(13) -0.0099(11) 0.0080(10) -0.0085(11) C16 0.0213(12) 0.0220(13) 0.0263(13) -0.0117(10) 0.0038(10) -0.0098(10) C17 0.0326(15) 0.0362(17) 0.0201(13) -0.0050(12) 0.0022(11) -0.0124(13) C18 0.0346(16) 0.0378(17) 0.0216(14) -0.0050(12) 0.0062(11) -0.0025(13) C19 0.0373(17) 0.051(2) 0.0283(16) -0.0070(14) 0.0101(13) -0.0084(16) C20 0.0250(15) 0.074(3) 0.0351(18) -0.0086(17) 0.0072(13) -0.0177(17) C21 0.0334(16) 0.057(2) 0.0315(16) -0.0087(14) 0.0044(12) -0.0248(16) C22 0.0245(13) 0.0383(16) 0.0193(13) -0.0063(11) 0.0034(10) -0.0129(12) C23 0.0366(15) 0.0350(15) 0.0188(12) -0.0065(11) 0.0019(11) -0.0236(13) C24 0.0338(14) 0.0248(13) 0.0153(11) -0.0053(10) 0.0014(10) -0.0158(11) C25 0.0391(15) 0.0289(14) 0.0252(13) -0.0100(11) 0.0007(11) -0.0194(13) C26 0.0577(19) 0.0241(14) 0.0234(14) -0.0075(11) -0.0031(13) -0.0182(14) C27 0.0526(18) 0.0218(14) 0.0219(13) -0.0102(11) 0.0007(12) -0.0091(13) C28 0.0385(15) 0.0288(14) 0.0162(12) -0.0081(11) -0.0006(11) -0.0091(12) C29 0.0332(14) 0.0206(13) 0.0180(12) -0.0081(10) 0.0030(10) -0.0119(11) C30 0.0304(14) 0.0355(16) 0.0246(14) -0.0125(12) 0.0003(11) -0.0037(12) C31 0.0263(14) 0.0453(18) 0.0296(15) -0.0165(13) 0.0031(11) -0.0121(13) C32 0.0266(13) 0.0317(15) 0.0276(14) -0.0113(11) 0.0020(11) -0.0143(12) C33 0.0244(13) 0.0306(15) 0.0246(13) -0.0122(11) 0.0047(11) -0.0110(12) C34 0.0216(12) 0.0315(15) 0.0281(14) -0.0174(12) 0.0022(10) -0.0096(11) C35 0.0196(12) 0.0310(14) 0.0293(14) -0.0175(11) 0.0041(10) -0.0108(11) C36 0.0191(12) 0.0233(13) 0.0352(15) -0.0164(11) 0.0042(10) -0.0081(11) C37 0.0181(12) 0.0284(14) 0.0270(13) -0.0136(11) 0.0031(10) -0.0105(11) C38 0.0208(12) 0.0265(14) 0.0268(14) -0.0130(11) 0.0018(10) -0.0089(11) C39 0.0253(13) 0.0333(15) 0.0236(13) -0.0112(11) 0.0010(10) -0.0142(12) C40 0.0236(12) 0.0282(14) 0.0239(13) -0.0119(11) 0.0062(10) -0.0095(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ni Ni 0.3393 1.1124 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.3463 0.8444 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 S3 Ni1 S2 177.47(3) . . S3 Ni1 S4 92.49(3) . . S2 Ni1 S4 87.40(3) . . S3 Ni1 S1 87.38(3) . . S2 Ni1 S1 92.70(3) . . S4 Ni1 S1 179.24(3) . . O2 Fe1 O1 94.34(8) . . O2 Fe1 N1 99.98(8) . . O1 Fe1 N1 86.95(8) . . O2 Fe1 N4 163.14(8) . . O1 Fe1 N4 85.35(8) . . N1 Fe1 N4 96.84(8) . . O2 Fe1 N3 87.53(8) . . O1 Fe1 N3 108.97(8) . . N1 Fe1 N3 161.97(8) . . N4 Fe1 N3 76.70(8) . . O2 Fe1 N2 94.24(8) . . O1 Fe1 N2 161.83(8) . . N1 Fe1 N2 75.81(8) . . N4 Fe1 N2 91.00(8) . . N3 Fe1 N2 87.37(8) . . C35 S1 Ni1 102.98(9) . . C36 S2 Ni1 103.22(10) . . C37 S3 Ni1 103.68(9) . . C38 S4 Ni1 103.39(9) . . C1 O1 Fe1 130.11(16) . . C17 O2 Fe1 134.73(18) . . C7 N1 C8 119.1(2) . . C7 N1 Fe1 122.91(17) . . C8 N1 Fe1 116.95(16) . . C16 N2 C13 117.7(2) . . C16 N2 Fe1 127.81(17) . . C13 N2 Fe1 114.44(16) . . C23 N3 C24 119.9(2) . . C23 N3 Fe1 124.53(18) . . C24 N3 Fe1 115.44(15) . . C32 N4 C29 118.3(2) . . C32 N4 Fe1 125.50(18) . . C29 N4 Fe1 116.16(17) . . O1 C1 C2 120.2(2) . . O1 C1 C6 122.1(2) . . C2 C1 C6 117.7(2) . . C3 C2 C1 121.2(2) . . C3 C2 H1 119.4 . . C1 C2 H1 119.4 . . C2 C3 C4 121.1(3) . . C2 C3 H2 119.5 . . C4 C3 H2 119.5 . . C5 C4 C3 119.0(2) . . C5 C4 H3 120.5 . . C3 C4 H3 120.5 . . C4 C5 C6 121.3(2) . . C4 C5 H4 119.3 . . C6 C5 H4 119.3 . . C5 C6 C7 116.9(2) . . C5 C6 C1 119.6(2) . . C7 C6 C1 123.5(2) . . N1 C7 C6 126.2(2) . . N1 C7 H5 116.9 . . C6 C7 H5 116.9 . . C9 C8 C13 119.4(2) . . C9 C8 N1 125.9(2) . . C13 C8 N1 114.7(2) . . C8 C9 C10 120.3(2) . . C8 C9 H6 119.9 . . C10 C9 H6 119.9 . . C11 C10 C9 121.1(2) . . C11 C10 H7 119.5 . . C9 C10 H7 119.5 . . C10 C11 C12 120.3(2) . . C10 C11 H8 119.9 . . C12 C11 H8 119.9 . . C13 C12 C11 118.6(2) . . C13 C12 C14 117.8(2) . . C11 C12 C14 123.6(2) . . N2 C13 C12 122.5(2) . . N2 C13 C8 117.2(2) . . C12 C13 C8 120.3(2) . . C15 C14 C12 119.1(2) . . C15 C14 H9 120.5 . . C12 C14 H9 120.5 . . C14 C15 C16 119.4(2) . . C14 C15 H10 120.3 . . C16 C15 H10 120.3 . . N2 C16 C15 123.5(2) . . N2 C16 H11 118.3 . . C15 C16 H11 118.3 . . O2 C17 C22 121.9(3) . . O2 C17 C18 119.3(3) . . C22 C17 C18 118.7(3) . . C19 C18 C17 120.4(3) . . C19 C18 H12 119.8 . . C17 C18 H12 119.8 . . C18 C19 C20 121.4(3) . . C18 C19 H13 119.3 . . C20 C19 H13 119.3 . . C21 C20 C19 119.6(3) . . C21 C20 H14 120.2 . . C19 C20 H14 120.2 . . C20 C21 C22 120.7(3) . . C20 C21 H15 119.7 . . C22 C21 H15 119.7 . . C17 C22 C23 124.7(2) . . C17 C22 C21 119.1(3) . . C23 C22 C21 116.2(3) . . N3 C23 C22 126.1(2) . . N3 C23 H16 117.0 . . C22 C23 H16 117.0 . . C25 C24 N3 127.0(2) . . C25 C24 C29 118.5(2) . . N3 C24 C29 114.5(2) . . C24 C25 C26 120.4(3) . . C24 C25 H17 119.8 . . C26 C25 H17 119.8 . . C27 C26 C25 121.7(3) . . C27 C26 H18 119.1 . . C25 C26 H18 119.1 . . C26 C27 C28 120.1(3) . . C26 C27 H19 120.0 . . C28 C27 H19 120.0 . . C29 C28 C30 117.4(3) . . C29 C28 C27 118.5(3) . . C30 C28 C27 124.2(3) . . N4 C29 C28 122.4(2) . . N4 C29 C24 116.9(2) . . C28 C29 C24 120.7(2) . . C31 C30 C28 119.9(3) . . C31 C30 H20 120.1 . . C28 C30 H20 120.1 . . C30 C31 C32 119.5(3) . . C30 C31 H21 120.3 . . C32 C31 H21 120.3 . . N4 C32 C31 122.6(3) . . N4 C32 H22 118.7 . . C31 C32 H22 118.7 . . N5 C33 C35 179.0(3) . . N6 C34 C36 178.5(3) . . C36 C35 C33 121.3(2) . . C36 C35 S1 120.7(2) . . C33 C35 S1 118.0(2) . . C35 C36 C34 122.2(2) . . C35 C36 S2 120.4(2) . . C34 C36 S2 117.4(2) . . C38 C37 C39 123.4(2) . . C38 C37 S3 120.2(2) . . C39 C37 S3 116.4(2) . . C37 C38 C40 122.3(2) . . C37 C38 S4 120.2(2) . . C40 C38 S4 117.5(2) . . N7 C39 C37 177.0(3) . . N8 C40 C38 179.1(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ni1 S3 2.1391(7) . Ni1 S2 2.1432(7) . Ni1 S4 2.1469(7) . Ni1 S1 2.1509(7) . Fe1 O2 1.9131(18) . Fe1 O1 1.9371(18) . Fe1 N1 2.101(2) . Fe1 N4 2.129(2) . Fe1 N3 2.132(2) . Fe1 N2 2.196(2) . S1 C35 1.718(3) . S2 C36 1.721(3) . S3 C37 1.723(2) . S4 C38 1.726(3) . O1 C1 1.314(3) . O2 C17 1.311(3) . N1 C7 1.306(3) . N1 C8 1.423(3) . N2 C16 1.330(3) . N2 C13 1.372(3) . N3 C23 1.305(3) . N3 C24 1.417(3) . N4 C32 1.333(3) . N4 C29 1.369(3) . N5 C33 1.147(3) . N6 C34 1.150(4) . N7 C39 1.140(4) . N8 C40 1.144(3) . C1 C2 1.407(4) . C1 C6 1.426(3) . C2 C3 1.374(4) . C2 H1 0.9500 . C3 C4 1.402(4) . C3 H2 0.9500 . C4 C5 1.371(4) . C4 H3 0.9500 . C5 C6 1.408(4) . C5 H4 0.9500 . C6 C7 1.423(4) . C7 H5 0.9500 . C8 C9 1.378(4) . C8 C13 1.418(3) . C9 C10 1.403(4) . C9 H6 0.9500 . C10 C11 1.371(4) . C10 H7 0.9500 . C11 C12 1.416(4) . C11 H8 0.9500 . C12 C13 1.414(4) . C12 C14 1.417(4) . C14 C15 1.372(4) . C14 H9 0.9500 . C15 C16 1.405(4) . C15 H10 0.9500 . C16 H11 0.9500 . C17 C22 1.408(4) . C17 C18 1.411(4) . C18 C19 1.370(5) . C18 H12 0.9500 . C19 C20 1.394(5) . C19 H13 0.9500 . C20 C21 1.365(5) . C20 H14 0.9500 . C21 C22 1.429(4) . C21 H15 0.9500 . C22 C23 1.427(4) . C23 H16 0.9500 . C24 C25 1.373(4) . C24 C29 1.436(4) . C25 C26 1.406(4) . C25 H17 0.9500 . C26 C27 1.359(4) . C26 H18 0.9500 . C27 C28 1.419(4) . C27 H19 0.9500 . C28 C29 1.407(4) . C28 C30 1.408(4) . C30 C31 1.367(4) . C30 H20 0.9500 . C31 C32 1.399(4) . C31 H21 0.9500 . C32 H22 0.9500 . C33 C35 1.437(4) . C34 C36 1.438(4) . C35 C36 1.360(4) . C37 C38 1.361(4) . C37 C39 1.439(4) . C38 C40 1.443(4) . 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 Fe1 O1 C1 C2 158.86(19) . . . . Fe1 O1 C1 C6 -22.1(4) . . . . O1 C1 C2 C3 -177.6(3) . . . . C6 C1 C2 C3 3.3(4) . . . . C1 C2 C3 C4 -1.8(4) . . . . C2 C3 C4 C5 -0.9(4) . . . . C3 C4 C5 C6 1.9(4) . . . . C4 C5 C6 C7 -179.7(3) . . . . C4 C5 C6 C1 -0.2(4) . . . . O1 C1 C6 C5 178.6(2) . . . . C2 C1 C6 C5 -2.4(4) . . . . O1 C1 C6 C7 -1.9(4) . . . . C2 C1 C6 C7 177.1(2) . . . . C8 N1 C7 C6 -176.0(2) . . . . Fe1 N1 C7 C6 16.3(4) . . . . C5 C6 C7 N1 -177.4(3) . . . . C1 C6 C7 N1 3.1(4) . . . . C7 N1 C8 C9 21.3(4) . . . . Fe1 N1 C8 C9 -170.2(2) . . . . C7 N1 C8 C13 -159.6(2) . . . . Fe1 N1 C8 C13 8.9(3) . . . . C13 C8 C9 C10 2.3(4) . . . . N1 C8 C9 C10 -178.7(2) . . . . C8 C9 C10 C11 0.6(4) . . . . C9 C10 C11 C12 -1.8(4) . . . . C10 C11 C12 C13 0.1(4) . . . . C10 C11 C12 C14 179.6(2) . . . . C16 N2 C13 C12 -1.9(3) . . . . Fe1 N2 C13 C12 175.87(18) . . . . C16 N2 C13 C8 177.2(2) . . . . Fe1 N2 C13 C8 -5.1(3) . . . . C11 C12 C13 N2 -178.2(2) . . . . C14 C12 C13 N2 2.3(4) . . . . C11 C12 C13 C8 2.8(3) . . . . C14 C12 C13 C8 -176.8(2) . . . . C9 C8 C13 N2 177.0(2) . . . . N1 C8 C13 N2 -2.2(3) . . . . C9 C8 C13 C12 -4.0(4) . . . . N1 C8 C13 C12 176.9(2) . . . . C13 C12 C14 C15 -0.7(4) . . . . C11 C12 C14 C15 179.8(2) . . . . C12 C14 C15 C16 -1.2(4) . . . . C13 N2 C16 C15 -0.2(4) . . . . Fe1 N2 C16 C15 -177.53(17) . . . . C14 C15 C16 N2 1.7(4) . . . . Fe1 O2 C17 C22 5.3(4) . . . . Fe1 O2 C17 C18 -174.60(19) . . . . O2 C17 C18 C19 179.2(3) . . . . C22 C17 C18 C19 -0.7(4) . . . . C17 C18 C19 C20 -0.9(5) . . . . C18 C19 C20 C21 1.2(5) . . . . C19 C20 C21 C22 0.0(5) . . . . O2 C17 C22 C23 2.5(4) . . . . C18 C17 C22 C23 -177.6(2) . . . . O2 C17 C22 C21 -178.0(2) . . . . C18 C17 C22 C21 1.9(4) . . . . C20 C21 C22 C17 -1.6(4) . . . . C20 C21 C22 C23 178.0(3) . . . . C24 N3 C23 C22 -176.6(2) . . . . Fe1 N3 C23 C22 -0.9(4) . . . . C17 C22 C23 N3 -4.2(4) . . . . C21 C22 C23 N3 176.3(3) . . . . C23 N3 C24 C25 1.0(4) . . . . Fe1 N3 C24 C25 -175.1(2) . . . . C23 N3 C24 C29 -178.5(2) . . . . Fe1 N3 C24 C29 5.4(3) . . . . N3 C24 C25 C26 -178.5(2) . . . . C29 C24 C25 C26 1.0(4) . . . . C24 C25 C26 C27 0.5(4) . . . . C25 C26 C27 C28 -0.4(4) . . . . C26 C27 C28 C29 -1.1(4) . . . . C26 C27 C28 C30 178.0(3) . . . . C32 N4 C29 C28 -2.7(4) . . . . Fe1 N4 C29 C28 178.68(19) . . . . C32 N4 C29 C24 176.3(2) . . . . Fe1 N4 C29 C24 -2.3(3) . . . . C30 C28 C29 N4 2.4(4) . . . . C27 C28 C29 N4 -178.4(2) . . . . C30 C28 C29 C24 -176.6(2) . . . . C27 C28 C29 C24 2.6(4) . . . . C25 C24 C29 N4 178.4(2) . . . . N3 C24 C29 N4 -2.1(3) . . . . C25 C24 C29 C28 -2.6(4) . . . . N3 C24 C29 C28 177.0(2) . . . . C29 C28 C30 C31 -0.4(4) . . . . C27 C28 C30 C31 -179.6(3) . . . . C28 C30 C31 C32 -1.1(4) . . . . C29 N4 C32 C31 1.1(4) . . . . Fe1 N4 C32 C31 179.5(2) . . . . C30 C31 C32 N4 0.9(4) . . . . Ni1 S1 C35 C36 -2.7(2) . . . . Ni1 S1 C35 C33 176.68(18) . . . . C33 C35 C36 C34 3.1(4) . . . . S1 C35 C36 C34 -177.59(19) . . . . C33 C35 C36 S2 -177.09(19) . . . . S1 C35 C36 S2 2.2(3) . . . . Ni1 S2 C36 C35 -0.5(2) . . . . Ni1 S2 C36 C34 179.34(17) . . . . Ni1 S3 C37 C38 1.5(2) . . . . Ni1 S3 C37 C39 -178.38(18) . . . . C39 C37 C38 C40 2.1(4) . . . . S3 C37 C38 C40 -177.75(18) . . . . C39 C37 C38 S4 -179.82(19) . . . . S3 C37 C38 S4 0.3(3) . . . . Ni1 S4 C38 C37 -1.9(2) . . . . Ni1 S4 C38 C40 176.21(17) . . . .