#------------------------------------------------------------------------------ #$Date: 2019-12-12 12:37:28 +0200 (Thu, 12 Dec 2019) $ #$Revision: 245018 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556530.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_1556530 loop_ _publ_author_name 'Iwai, S.' 'Yoshinami, K.' 'Nakashima, S.' _publ_section_title ; Structure and Spin State of Iron(II) Assembled Complexes Using 9,10-Bis(4-pyridyl)anthracene as Bridging Ligand ; _journal_name_full Inorganics _journal_page_first 61 _journal_paper_doi 10.3390/inorganics5030061 _journal_volume 5 _journal_year 2017 _chemical_formula_sum 'C50 H32 Fe N6 S2' _chemical_formula_weight 836.78 _space_group_crystal_system orthorhombic _space_group_IT_number 72 _space_group_name_Hall '-I 2 2c' _space_group_name_H-M_alt 'I b a m' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.6020(7) _cell_length_b 18.9796(14) _cell_length_c 23.8123(18) _cell_measurement_reflns_used 5061 _cell_measurement_temperature 173.0(2) _cell_measurement_theta_max 27.2709 _cell_measurement_theta_min 2.3771 _cell_volume 4339.6(6) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'APEX2(Bruker AXS)' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'XSHELL V6.3.1(Bruker AXS)' _computing_publication_material 'Generate Report (Bruker AXS)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXT (Sheldrick 2013)' _diffrn_ambient_temperature 173.0(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 goniometer' _diffrn_measurement_method 'omega scans' _diffrn_radiation_monochromator 'multilayered conforcal mirror' _diffrn_radiation_type MoKa _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_unetI/netI 0.0207 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 12163 _diffrn_reflns_theta_full 27.40 _diffrn_reflns_theta_max 27.40 _diffrn_reflns_theta_min 1.71 _diffrn_source 'rotating-anode X-ray tube' _diffrn_source_type 'Bruker Turbo X-ray Source' _exptl_absorpt_coefficient_mu 0.485 _exptl_absorpt_correction_T_max 0.93 _exptl_absorpt_correction_T_min 0.83 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2014/4 (Bruker AXS Inc.)' _exptl_crystal_colour 'clear red' _exptl_crystal_density_diffrn 1.281 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1728 _exptl_crystal_size_max 0.380 _exptl_crystal_size_mid 0.280 _exptl_crystal_size_min 0.160 _refine_diff_density_max 1.622 _refine_diff_density_min -1.345 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.907 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 140 _refine_ls_number_reflns 2537 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.907 _refine_ls_R_factor_all 0.0711 _refine_ls_R_factor_gt 0.0597 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+25.8840P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1666 _refine_ls_wR_factor_ref 0.1786 _reflns_number_gt 2125 _reflns_number_total 2537 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file inorganics-2017-5-61.cif _cod_data_source_block I _cod_database_code 1556530 _shelx_res_file ; TITL 201702023iwai_2_0m_re2_a.res in Ibam CELL 0.71073 9.6020 18.9796 23.8123 90.000 90.000 90.000 ZERR 4.000 0.0007 0.0014 0.0018 0.000 0.000 0.000 LATT 2 SYMM -X, -Y, Z SYMM 1/2-X, 1/2+Y, -Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H N S Fe UNIT 200 128 24 8 4 L.S. 30 ACTA 50 BOND $H FMAP 2 PLAN 20 SIZE 0.16 0.28 0.38 TEMP -100.000 WGHT 0.097400 25.883999 FVAR 0.24767 FE1 5 0.500000 0.500000 0.500000 10.25000 0.02818 0.01998 = 0.01178 0.00000 0.00000 0.00984 S1 4 0.053493 0.372375 0.500000 10.50000 0.05603 0.14863 = 0.05211 0.00000 0.00000 -0.04412 N1 3 0.424637 0.572450 0.568199 11.00000 0.03163 0.03325 = 0.02381 -0.01222 -0.00137 0.00998 N2 3 0.304064 0.449719 0.500000 10.50000 0.03230 0.02910 = 0.02312 0.00000 0.00000 0.00445 C1 1 0.338018 0.660999 0.656834 11.00000 0.03021 0.04528 = 0.03210 -0.02269 0.00069 0.00858 C2 1 0.245284 0.632977 0.618968 11.00000 0.02887 0.07356 = 0.05023 -0.04036 -0.00586 0.01564 AFIX 43 H2 2 0.149037 0.643881 0.622109 11.00000 -1.20000 AFIX 0 C3 1 0.290617 0.588964 0.576226 11.00000 0.03225 0.06006 = 0.03854 -0.03150 -0.00690 0.01181 AFIX 43 H3 2 0.223231 0.569588 0.551430 11.00000 -1.20000 AFIX 0 C4 1 0.514065 0.600513 0.604313 11.00000 0.02986 0.08501 = 0.05298 -0.04747 -0.00603 0.01635 AFIX 43 H4 2 0.610156 0.590283 0.599436 11.00000 -1.20000 AFIX 0 C5 1 0.476401 0.643844 0.648757 11.00000 0.03095 0.09428 = 0.05742 -0.05714 -0.00565 0.01017 AFIX 43 H5 2 0.545532 0.661635 0.673526 11.00000 -1.20000 AFIX 0 C6 1 0.292510 0.706760 0.704658 11.00000 0.02612 0.04662 = 0.03341 -0.02433 -0.00384 0.00959 C7 1 0.219672 0.601423 0.758785 11.00000 0.04743 0.04539 = 0.05537 -0.02595 0.00883 0.00571 AFIX 43 H7 2 0.248665 0.571514 0.729008 11.00000 -1.20000 AFIX 0 C8 1 0.165519 0.572476 0.805645 11.00000 0.05448 0.04707 = 0.06619 -0.01800 0.00773 0.00726 AFIX 43 H8 2 0.154253 0.522823 0.807829 11.00000 -1.20000 AFIX 0 C9 1 0.124943 0.615406 0.851963 11.00000 0.04521 0.06064 = 0.04687 -0.00903 0.00355 0.01196 AFIX 43 H9 2 0.089307 0.594359 0.885185 11.00000 -1.20000 AFIX 0 C10 1 0.137424 0.686259 0.848384 11.00000 0.03697 0.05694 = 0.03643 -0.01946 -0.00191 0.01274 AFIX 43 H10 2 0.109617 0.714476 0.879369 11.00000 -1.20000 AFIX 0 C11 1 0.191219 0.719744 0.799330 11.00000 0.02824 0.04808 = 0.02990 -0.02058 -0.00423 0.01044 C12 1 0.234597 0.676080 0.752752 11.00000 0.03000 0.04536 = 0.03624 -0.02322 -0.00357 0.00924 C13 1 0.199012 0.419289 0.500000 10.50000 0.03965 0.06447 = 0.02830 0.00000 0.00000 0.00561 HKLF 4 REM 201702023iwai_2_0m_re2_a.res in Ibam REM R1 = 0.0597 for 2125 Fo > 4sig(Fo) and 0.0711 for all 2537 data REM 140 parameters refined using 0 restraints END WGHT 0.0970 12.0195 REM Highest difference peak 1.622, deepest hole -1.345, 1-sigma level 0.093 Q1 1 0.0303 0.4446 0.5000 10.50000 0.05 1.62 Q2 1 0.2716 0.2998 0.5000 10.50000 0.05 0.74 Q3 1 0.1404 0.3303 0.5000 10.50000 0.05 0.48 Q4 1 0.1003 0.2430 0.5000 10.50000 0.05 0.48 Q5 1 0.2054 0.4670 0.5000 10.50000 0.05 0.42 Q6 1 -0.1031 0.2400 0.5000 10.50000 0.05 0.39 Q7 1 0.0090 0.2380 0.5000 10.50000 0.05 0.39 Q8 1 -0.0658 0.3686 0.5000 10.50000 0.05 0.34 Q9 1 0.3164 0.7491 0.9824 11.00000 0.05 0.34 Q10 1 0.2837 0.7381 0.7000 11.00000 0.05 0.29 Q11 1 0.2909 0.3891 0.5000 10.50000 0.05 0.29 Q12 1 0.4570 0.5373 0.5000 10.50000 0.05 0.28 Q13 1 0.3716 0.4783 0.5000 10.50000 0.05 0.27 Q14 1 -0.0058 0.3164 0.5000 10.50000 0.05 0.27 Q15 1 0.3142 0.6873 0.6819 11.00000 0.05 0.25 Q16 1 -0.0670 0.2948 0.5000 10.50000 0.05 0.25 Q17 1 0.4532 0.5372 0.5487 11.00000 0.05 0.24 Q18 1 0.2407 0.6480 0.7579 11.00000 0.05 0.24 Q19 1 0.4014 0.6455 0.6589 11.00000 0.05 0.23 Q20 1 0.2554 0.7132 0.5000 10.50000 0.05 0.23 ; _shelx_res_checksum 15211 _shelx_hkl_file ; 2 0 0 2653.53 42.40 2 0 0 2640.44 43.60 -2 0 0 2688.23 43.40 4 0 0 2553.84 42.30 -4 0 0 2496.75 40.00 4 0 0 2552.24 39.80 6 0 0 305.87 9.20 -6 0 0 330.57 7.00 6 0 0 338.97 6.30 -8 0 0 14.50 1.90 8 0 0 11.20 2.60 10 0 0 31.40 4.40 12 0 0 -0.60 3.50 1 -1 0 1298.67 21.50 1 1 0 1267.97 20.90 -1 1 0 1282.27 21.40 3 -1 0 3161.58 51.59 -3 1 0 3200.38 53.59 3 1 0 3205.18 51.59 3 1 0 3201.28 51.69 -3 -1 0 3194.58 51.69 3 -1 0 3249.07 50.39 5 1 0 630.74 13.60 -5 -1 0 636.14 11.20 -5 1 0 624.64 11.30 5 1 0 588.44 10.60 5 -1 0 609.84 13.60 5 -1 0 645.14 10.40 7 -1 0 78.59 5.30 7 1 0 78.89 5.10 -7 -1 0 78.09 3.20 -7 1 0 79.79 3.30 7 1 0 78.99 3.00 9 -1 0 93.69 6.90 9 1 0 105.29 7.00 11 -1 0 204.18 11.20 11 1 0 213.68 11.20 0 2 0 123.09 2.40 0 2 0 128.69 2.50 -2 -2 0 2347.07 37.10 -2 2 0 2385.96 38.50 2 -2 0 2390.56 38.20 2 2 0 2312.57 38.20 -4 2 0 342.67 6.70 -4 -2 0 350.56 6.40 4 -2 0 364.36 8.60 4 2 0 304.07 6.20 4 2 0 344.07 8.30 4 -2 0 356.46 5.70 6 2 0 72.39 4.40 6 -2 0 75.49 4.50 6 2 0 76.29 2.50 -6 2 0 77.79 3.00 -6 -2 0 75.39 2.70 8 -2 0 32.40 4.00 -8 2 0 40.60 2.80 8 2 0 30.40 3.70 10 -2 0 66.79 7.10 10 2 0 68.99 6.70 12 -2 0 18.30 4.80 12 2 0 18.60 4.70 -1 3 0 978.00 15.30 1 3 0 948.71 15.10 -1 3 0 930.41 21.30 1 3 0 928.11 14.80 -3 3 0 5.80 0.90 3 -3 0 8.20 1.50 3 3 0 6.60 0.70 -3 -3 0 10.10 0.80 -5 3 0 9.60 1.30 5 3 0 9.00 1.00 5 3 0 5.70 1.40 -5 -3 0 10.50 1.10 5 -3 0 9.80 2.00 7 3 0 0.80 1.40 7 -3 0 -0.60 1.80 7 3 0 -0.90 0.80 -7 3 0 0.60 1.20 -9 3 0 95.49 4.40 9 3 0 92.99 6.50 9 -3 0 91.19 7.20 11 -3 0 -4.80 3.20 11 3 0 -1.70 2.40 0 4 0 9487.25 187.08 0 4 0 9579.24 186.08 -2 4 0 88.19 2.50 -2 4 0 94.59 1.70 2 4 0 88.49 2.20 2 4 0 92.49 1.90 2 -4 0 89.69 4.00 4 4 0 28.60 1.50 4 -4 0 32.60 3.20 -4 4 0 28.80 1.70 -4 -4 0 28.50 1.30 6 4 0 384.36 7.60 -6 4 0 372.66 8.20 -6 -4 0 375.86 7.50 6 4 0 389.46 10.50 6 -4 0 374.36 11.00 8 -4 0 1.20 2.40 8 4 0 0.30 1.90 -8 4 0 -2.40 1.20 -10 4 0 239.78 7.60 10 -4 0 231.38 11.50 10 4 0 254.07 10.80 12 4 0 7.40 3.90 12 -4 0 6.80 4.40 -1 5 0 92.59 2.40 1 5 0 93.09 2.10 1 5 0 91.19 2.30 -1 5 0 94.69 2.00 3 5 0 1.80 0.60 3 5 0 1.90 0.50 -3 5 0 2.10 0.80 3 -5 0 1.20 1.50 -3 5 0 2.50 0.30 5 5 0 221.98 5.00 5 -5 0 226.38 7.90 -5 5 0 223.38 5.50 -5 -5 0 218.68 4.60 7 -5 0 27.40 3.80 7 5 0 17.10 2.50 -7 5 0 22.30 2.20 7 5 0 26.70 2.10 -9 5 0 19.20 2.50 9 5 0 17.10 3.20 9 -5 0 21.40 3.90 11 -5 0 -4.30 3.40 11 5 0 -0.40 2.70 0 6 0 486.45 8.40 0 6 0 477.25 8.30 -2 6 0 544.85 8.70 -2 6 0 518.95 9.50 2 6 0 534.25 8.60 2 6 0 502.15 9.20 4 6 0 84.89 2.70 -4 6 0 90.09 3.10 4 -6 0 95.29 5.20 4 6 0 83.99 2.00 6 -6 0 177.78 8.00 6 6 0 178.88 4.60 -6 6 0 171.28 5.00 8 -6 0 452.65 14.60 -8 6 0 456.25 10.50 8 6 0 438.26 13.20 8 6 0 474.25 9.80 10 6 0 29.70 4.10 -10 6 0 43.80 3.70 10 -6 0 38.90 5.80 12 -6 0 57.99 8.10 12 6 0 82.69 8.40 -1 7 0 190.78 3.80 -1 7 0 192.78 4.20 1 7 0 180.38 4.00 1 7 0 194.38 3.80 3 7 0 14.40 1.30 -3 7 0 13.90 1.40 3 7 0 13.10 0.80 -3 7 0 14.00 0.80 5 7 0 771.82 13.70 5 -7 0 754.92 17.60 -5 7 0 759.72 14.30 7 7 0 951.10 17.50 -7 7 0 986.20 18.40 7 -7 0 983.40 22.90 -9 7 0 2.70 1.90 9 7 0 0.80 1.80 9 -7 0 2.00 3.40 -11 7 0 84.49 5.10 11 7 0 85.39 7.70 11 -7 0 64.49 7.60 0 8 0 35.60 1.50 0 8 0 34.70 1.50 -2 8 0 2048.40 33.50 -2 8 0 2123.69 32.60 2 8 0 2059.29 32.50 2 8 0 2052.19 33.30 -4 8 0 645.94 12.40 -4 8 0 660.53 10.70 4 8 0 651.53 12.00 4 8 0 672.33 10.40 6 8 0 79.29 3.20 6 -8 0 76.69 6.50 -6 8 0 68.09 3.30 -8 8 0 166.58 5.90 8 -8 0 154.38 8.90 8 8 0 153.78 5.00 -10 8 0 5.10 2.00 10 -8 0 -6.10 3.30 10 8 0 -0.50 2.00 -1 9 0 2.80 0.70 1 9 0 2.80 0.80 -1 9 0 3.00 1.00 1 9 0 3.80 0.90 -3 9 0 807.62 13.30 -3 9 0 801.02 14.60 3 9 0 788.82 14.20 3 9 0 820.12 13.00 5 9 0 214.68 5.40 -5 9 0 201.78 5.70 7 -9 0 211.18 9.90 7 9 0 207.28 5.90 -7 9 0 205.88 6.40 9 9 0 152.78 5.50 9 9 0 146.69 7.80 -9 9 0 148.29 5.90 9 -9 0 127.69 9.70 11 9 0 11.20 3.60 -11 9 0 10.00 2.80 11 -9 0 2.80 4.60 0 10 0 1197.78 20.00 0 10 0 1211.98 20.10 -2 10 0 11.30 1.50 2 10 0 8.30 1.10 -2 10 0 9.70 1.00 2 10 0 10.00 0.90 4 10 0 361.86 7.80 -4 10 0 365.46 8.30 -6 10 0 128.29 4.70 6 10 0 125.99 4.40 8 10 0 98.99 4.30 -8 10 0 98.39 4.80 8 -10 0 103.19 8.80 -10 10 0 113.89 5.80 10 10 0 126.39 8.00 10 -10 0 106.89 10.30 1 11 0 329.57 6.90 1 11 0 327.77 6.50 -1 11 0 319.07 6.90 -1 11 0 340.07 6.60 -3 11 0 516.95 10.50 3 11 0 531.65 10.30 3 11 0 518.25 8.90 -3 11 0 516.75 9.30 -5 11 0 80.09 3.60 5 11 0 76.99 3.40 7 11 0 17.60 2.30 -7 11 0 17.40 2.40 -9 11 0 6.80 2.30 9 11 0 4.00 1.90 11 11 0 31.00 4.80 -11 11 0 30.70 3.90 0 12 0 365.96 7.50 0 12 0 369.86 7.50 -2 12 0 153.28 3.80 2 12 0 153.78 4.30 2 12 0 154.98 3.60 -2 12 0 147.59 4.40 4 12 0 77.09 3.30 -4 12 0 81.49 3.50 6 12 0 101.89 4.20 -6 12 0 95.39 4.30 8 12 0 70.49 4.00 -8 12 0 75.49 4.40 -10 12 0 29.90 3.70 10 12 0 28.30 4.20 -1 13 0 771.62 14.20 1 13 0 778.42 13.70 -1 13 0 776.42 13.90 1 13 0 779.02 14.20 3 13 0 192.88 5.30 -3 13 0 201.58 4.60 -3 13 0 188.08 5.50 -5 13 0 0.40 1.40 5 13 0 -0.60 1.10 7 13 0 97.29 4.50 -7 13 0 98.79 4.90 -9 13 0 33.60 3.70 9 13 0 25.60 3.00 0 14 0 470.15 9.40 0 14 0 454.15 9.30 -2 14 0 170.38 4.50 -2 14 0 165.68 5.00 2 14 0 168.88 5.00 -4 14 0 82.69 4.10 4 14 0 92.09 3.90 6 14 0 65.99 3.80 -6 14 0 59.99 3.70 -8 14 0 38.80 3.90 8 14 0 33.70 3.30 10 14 0 61.29 4.70 -10 14 0 56.29 4.70 -1 15 0 80.99 3.40 -1 15 0 74.69 3.10 1 15 0 79.19 3.40 1 15 0 78.49 3.00 -3 15 0 126.99 4.60 3 15 0 118.09 4.40 -5 15 0 57.29 3.60 5 15 0 54.69 3.50 -7 15 0 18.40 2.80 7 15 0 14.80 2.50 9 15 0 164.98 6.90 -9 15 0 179.48 7.40 0 16 0 90.39 3.70 0 16 0 102.29 3.70 -2 16 0 215.78 5.70 -2 16 0 226.28 6.20 2 16 0 227.58 6.30 -4 16 0 14.20 2.30 4 16 0 9.60 1.80 6 16 0 0.30 1.80 -6 16 0 1.20 1.70 8 16 0 112.49 5.60 -8 16 0 118.69 5.90 -1 17 0 13.50 1.80 1 17 0 15.40 2.10 -1 17 0 16.00 2.10 3 17 0 117.99 4.70 -3 17 0 112.19 4.60 5 17 0 6.00 2.00 -5 17 0 4.00 1.80 -7 17 0 53.29 4.10 7 17 0 56.09 4.30 0 18 0 94.59 4.00 0 18 0 101.49 3.90 -2 18 0 26.90 2.50 -2 18 0 25.40 2.30 2 18 0 27.00 2.60 4 18 0 19.10 2.50 -4 18 0 21.90 2.70 6 18 0 100.29 5.20 -6 18 0 102.69 5.40 -8 18 0 30.30 3.90 8 18 0 23.80 3.40 -1 19 0 126.89 4.60 -1 19 0 113.79 4.60 1 19 0 131.29 5.00 -3 19 0 2.90 1.80 3 19 0 0.00 1.60 5 19 0 147.79 6.10 -5 19 0 146.69 6.20 7 19 0 52.39 4.50 -7 19 0 51.79 4.30 0 20 0 5.60 1.80 2 20 0 43.50 3.50 -2 20 0 44.50 3.10 -4 20 0 72.49 4.50 4 20 0 75.29 4.60 6 20 0 74.29 5.00 -6 20 0 82.19 4.90 -1 21 0 35.10 3.10 1 21 0 36.10 3.30 -3 21 0 25.10 3.00 3 21 0 23.20 3.10 5 21 0 102.69 5.70 -5 21 0 117.49 5.80 0 22 0 19.00 2.60 -2 22 0 8.40 2.20 2 22 0 10.10 2.40 4 22 0 96.59 5.40 -4 22 0 102.39 5.20 1 23 0 13.10 2.60 -3 23 0 21.00 3.00 3 23 0 19.10 3.10 0 24 0 33.60 3.50 2 24 0 6.80 2.60 -1 0 -1 -14.50 0.30 1 0 -1 -14.40 0.30 1 0 -1 -14.50 0.20 -1 0 1 -14.20 0.20 3 0 -1 0.00 0.50 3 0 1 0.60 0.30 3 0 -1 0.30 0.90 -3 0 1 -0.20 0.50 3 0 1 0.60 0.80 -3 0 -1 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7.50 6 -3 -3 305.77 9.90 -6 -3 3 299.17 6.00 8 -3 3 9.60 2.90 8 3 -3 9.40 2.40 -8 3 3 10.40 1.80 8 3 3 7.30 2.40 8 -3 -3 7.90 3.10 -8 3 -3 8.50 2.10 10 -3 3 1.20 3.10 10 3 -3 -0.60 2.60 10 3 3 -2.30 2.00 10 -3 -3 -0.50 3.30 -10 3 -3 0.20 2.00 12 -3 3 -7.10 3.50 12 3 -3 -3.50 3.30 12 -3 -3 -3.80 4.10 12 3 3 -3.40 3.00 -1 4 3 93.09 2.90 1 4 -3 82.59 2.10 1 4 -3 93.19 2.60 1 4 3 84.69 2.80 -1 4 -3 89.89 2.50 -1 4 -3 96.69 2.50 -3 4 3 31.00 1.70 3 -4 3 28.90 2.50 3 4 -3 28.90 1.60 -3 -4 -3 24.10 1.50 3 4 3 27.00 1.30 3 -4 -3 30.10 3.20 -3 4 -3 27.50 1.70 -3 4 -3 28.50 1.20 5 4 -3 2.70 1.00 -5 -4 -3 1.20 1.00 -5 4 3 4.30 1.20 5 4 -3 1.00 1.10 5 -4 3 1.10 1.50 5 4 3 2.60 0.70 5 -4 -3 4.50 1.90 -5 4 -3 2.60 1.10 -5 -4 3 2.80 0.60 7 4 -3 0.00 1.20 7 -4 3 -0.50 2.00 7 4 -3 1.40 1.60 -7 4 3 0.20 1.20 7 4 3 0.00 0.70 7 -4 -3 -1.10 2.30 -7 4 -3 2.10 1.50 7 4 3 -0.20 1.20 9 -4 3 -2.70 2.40 9 4 -3 -1.10 2.00 -9 4 3 -0.40 1.30 9 -4 -3 -1.40 2.90 -9 4 -3 0.40 1.60 9 4 3 -0.90 2.00 11 -4 3 13.90 4.50 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5.70 8 7 -3 56.89 5.00 -8 7 3 52.99 3.20 8 7 -3 50.49 3.50 8 -7 -3 52.79 5.80 8 7 3 52.99 2.80 -8 7 -3 52.29 3.60 10 -7 3 3.50 3.80 -10 7 3 1.70 1.70 10 7 -3 1.70 2.60 10 7 3 1.20 2.40 -10 7 -3 5.70 2.10 10 -7 -3 0.30 3.90 1 8 -3 714.33 11.90 -1 8 3 700.33 11.90 1 8 -3 715.43 12.60 -1 8 3 697.93 12.60 -1 8 -3 712.43 12.50 1 8 3 684.63 12.40 -1 8 -3 702.33 12.30 1 8 3 691.63 12.20 3 8 -3 85.59 3.10 -3 8 3 83.69 3.00 -3 8 3 84.49 2.10 -3 8 -3 88.69 3.20 -3 8 -3 81.49 2.50 3 8 3 85.89 2.70 3 8 3 81.39 2.80 5 8 -3 21.60 2.10 5 -8 3 14.60 2.90 -5 8 3 19.30 1.90 -5 8 -3 19.30 2.10 5 8 3 22.30 1.70 7 -8 3 68.99 6.60 7 8 -3 69.29 3.70 -7 8 3 66.09 3.40 7 -8 -3 53.59 5.70 -7 8 -3 59.69 3.70 7 8 3 63.99 2.90 -9 8 3 2.40 1.70 9 -8 3 1.10 3.20 9 8 -3 2.70 2.10 9 8 -3 0.00 1.90 9 8 3 2.00 1.90 -9 8 -3 3.80 2.00 9 -8 -3 4.60 4.10 11 -8 3 -4.10 3.70 -11 8 3 6.10 2.10 11 8 -3 -1.60 2.80 11 8 3 2.30 2.70 11 -8 -3 -1.80 3.90 -11 8 -3 4.50 2.30 0 9 3 0.80 0.60 0 9 -3 0.50 0.70 0 9 -3 -0.70 0.80 0 9 3 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7 10 -3 3.20 1.80 7 10 3 5.90 1.40 -7 10 -3 2.90 1.70 9 10 -3 26.30 3.90 9 -10 3 15.90 4.90 -9 10 3 26.10 3.00 9 10 -3 31.20 3.30 -9 10 -3 29.20 3.70 9 -10 -3 22.60 5.10 9 10 3 25.80 2.60 11 -10 3 -3.30 4.50 11 10 -3 4.20 3.30 -11 10 3 3.30 2.00 11 10 3 1.80 2.70 -11 10 -3 8.90 2.90 11 -10 -3 3.70 5.40 0 11 3 0.20 0.60 0 11 -3 0.40 0.80 0 11 3 -0.20 1.10 0 11 -3 -0.90 0.80 2 11 -3 10.80 1.00 -2 11 3 11.60 1.10 2 11 -3 8.70 1.40 -2 11 3 11.70 1.70 -2 11 -3 11.00 1.60 -2 11 -3 11.10 1.40 2 11 3 10.80 1.20 2 11 3 9.90 1.40 -4 11 3 0.10 1.20 4 11 -3 3.10 1.30 -4 11 -3 3.50 1.50 4 11 3 1.90 1.00 -6 11 3 4.00 1.80 6 11 -3 3.00 1.70 6 11 3 7.20 1.50 -6 11 -3 5.60 1.80 8 11 -3 70.79 4.30 -8 11 3 71.09 4.20 8 11 3 61.79 3.60 -8 11 -3 61.99 4.20 -10 11 3 5.70 2.10 10 11 -3 2.60 2.40 -10 11 -3 4.80 2.60 10 11 3 8.30 2.90 -1 12 3 74.59 2.50 1 12 -3 76.59 2.60 -1 12 3 77.69 3.10 1 12 -3 77.09 3.20 -1 12 -3 74.29 2.90 1 12 3 77.39 2.80 1 12 3 80.09 2.90 -1 12 -3 75.49 3.00 -3 12 3 23.10 2.20 3 12 -3 17.80 2.00 -3 12 3 20.20 1.40 -3 12 -3 22.10 2.20 -3 12 -3 26.50 2.00 3 12 3 19.50 1.80 3 12 3 19.50 1.80 5 12 -3 1.90 1.50 -5 12 3 3.50 1.60 5 12 3 3.30 1.30 -5 12 -3 -1.10 1.30 -7 12 3 4.20 1.80 7 12 -3 5.20 2.00 -7 12 -3 5.60 2.10 7 12 3 6.90 1.70 9 12 -3 8.10 2.40 -9 12 3 10.90 2.40 9 12 3 9.70 2.10 -9 12 -3 11.30 2.90 0 13 3 1.40 1.20 0 13 -3 0.10 0.90 0 13 3 0.20 0.80 0 13 -3 0.00 1.10 2 13 -3 1.60 1.20 -2 13 3 1.20 1.20 -2 13 3 0.90 0.70 2 13 -3 1.90 1.30 -2 13 -3 1.50 1.30 2 13 3 0.60 0.90 2 13 3 0.70 1.10 -2 13 -3 0.90 1.10 -4 13 3 130.29 4.70 4 13 -3 133.19 4.90 -4 13 -3 131.19 4.90 4 13 3 135.19 4.40 -6 13 3 39.70 3.30 6 13 -3 45.00 3.50 6 13 3 39.30 2.90 -6 13 -3 43.90 3.40 -8 13 3 7.50 2.30 8 13 -3 5.30 2.30 -8 13 -3 5.00 2.20 8 13 3 2.90 1.70 -10 13 3 2.40 2.10 10 13 -3 -2.70 2.20 10 13 -3 4.30 2.60 -10 13 -3 1.30 2.40 -1 14 3 7.80 1.60 1 14 -3 6.80 1.50 -1 14 3 9.40 1.30 1 14 -3 7.50 1.30 -1 14 -3 8.10 1.50 -1 14 -3 8.80 1.60 1 14 3 7.20 1.30 1 14 3 10.30 1.60 -3 14 3 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269.87 5.20 5 -2 -5 262.87 8.40 5 -2 -5 259.87 5.90 5 2 5 266.97 5.40 -5 2 -5 268.77 6.80 7 2 -5 37.80 2.90 -7 -2 -5 31.70 2.70 7 -2 5 25.80 3.20 -7 2 5 30.70 2.20 7 2 -5 31.10 3.60 7 -2 -5 30.40 3.70 7 2 5 35.70 1.60 -7 2 -5 38.30 3.10 7 2 5 28.50 3.20 9 2 -5 7.70 2.90 9 -2 5 9.00 3.00 -9 2 -5 8.10 2.30 9 -2 -5 5.30 2.80 9 2 5 10.30 2.90 11 -2 5 11.40 3.90 11 2 -5 7.90 3.50 11 2 5 23.90 4.50 11 -2 -5 10.40 4.40 0 3 5 1.30 1.30 0 3 -5 -0.90 1.00 0 3 -5 -0.20 0.80 2 -3 5 2.90 0.90 2 3 -5 3.40 1.10 -2 -3 -5 3.10 0.90 -2 3 5 4.20 1.30 -2 3 -5 4.70 1.00 -2 3 -5 3.30 0.90 -2 -3 5 3.50 0.70 2 -3 -5 3.70 1.60 4 3 -5 312.47 6.90 4 3 -5 298.27 7.90 4 -3 5 300.37 7.60 -4 -3 -5 309.67 7.00 -4 3 5 306.97 6.50 -4 3 -5 304.57 7.10 -4 -3 5 309.67 5.40 4 -3 -5 312.27 6.30 4 -3 -5 301.77 8.60 6 3 -5 23.30 2.80 6 -3 5 27.40 3.00 -6 3 5 32.30 2.10 -6 -3 -5 28.20 2.50 6 3 -5 27.70 2.40 -6 3 -5 27.70 2.60 -6 -3 5 28.50 1.40 6 -3 -5 34.30 3.90 6 3 5 29.60 1.60 8 -3 5 229.58 9.20 8 3 -5 232.88 9.20 -8 3 5 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5.60 2.90 -10 7 5 5.60 2.00 10 -7 5 1.60 3.40 -10 7 -5 10.40 2.70 10 7 5 6.50 2.70 10 -7 -5 8.20 4.60 -1 8 5 37.90 2.50 1 8 -5 35.60 1.70 1 8 -5 41.40 2.40 -1 8 -5 36.40 2.00 1 8 5 38.60 2.40 -1 8 -5 35.70 2.20 3 8 -5 41.60 2.60 -3 8 5 42.50 2.50 3 8 5 40.50 2.60 3 8 5 42.20 2.00 -3 8 -5 40.10 2.20 -3 8 -5 42.60 2.50 -5 8 5 75.49 3.30 5 -8 5 81.59 5.60 5 8 -5 72.69 3.60 -5 8 -5 76.39 3.70 5 8 5 73.99 2.80 5 8 5 69.29 3.30 -7 8 5 24.10 2.50 7 8 -5 26.20 2.90 7 -8 5 18.50 3.60 7 8 -5 20.10 2.90 7 -8 -5 21.00 4.40 7 8 5 23.10 2.00 -7 8 -5 25.40 3.00 9 8 -5 32.60 4.40 9 8 -5 28.90 3.40 -9 8 5 34.20 2.90 9 -8 5 30.80 5.00 -9 8 -5 33.40 3.80 9 -8 -5 34.70 5.90 11 8 -5 0.70 3.20 11 -8 5 -3.20 4.10 -11 8 -5 4.80 2.40 11 -8 -5 -3.50 4.50 11 8 5 2.90 2.70 0 9 5 -1.10 1.30 0 9 -5 0.10 0.80 0 9 -5 0.90 1.00 0 9 5 -0.80 0.60 -2 9 5 1.00 1.20 2 9 -5 -0.10 1.00 2 9 -5 0.00 0.60 -2 9 -5 0.00 0.90 -2 9 -5 0.10 1.00 2 9 5 1.20 1.40 2 9 5 -0.50 0.70 4 9 -5 302.37 7.50 -4 9 5 282.57 7.00 4 9 5 309.17 6.70 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4.20 9 4 7 33.50 4.00 11 -4 7 2.20 3.50 11 4 -7 -0.40 3.30 11 4 7 3.60 2.90 11 -4 -7 1.90 4.10 0 5 -7 0.00 1.10 0 5 -7 0.00 0.80 0 5 7 -0.80 1.30 -2 5 7 2543.85 41.50 2 5 -7 2543.75 40.50 2 5 -7 2546.55 41.60 2 5 7 2529.75 41.80 -2 5 -7 2581.24 41.20 -2 5 -7 2527.45 41.70 4 5 -7 1.10 1.30 4 -5 7 2.20 1.30 4 5 -7 0.70 1.00 -4 5 7 0.60 1.30 -4 -5 7 1.00 0.70 4 -5 -7 3.20 2.40 -4 5 -7 1.10 1.20 -6 5 7 117.99 4.00 6 5 -7 127.79 4.90 6 -5 7 126.19 6.10 6 5 -7 119.39 5.80 -6 -5 -7 124.09 4.70 6 -5 -7 125.49 7.10 6 5 7 124.39 3.60 -6 5 -7 124.29 5.00 8 5 -7 23.40 2.90 -8 5 7 19.50 2.10 8 -5 7 20.40 3.40 8 5 -7 18.00 3.20 8 5 7 21.10 1.80 -8 5 -7 23.60 3.10 8 5 7 18.20 2.70 8 -5 -7 22.70 4.40 10 5 -7 4.70 3.00 10 -5 7 0.70 3.20 -10 5 -7 8.30 2.70 10 -5 -7 2.00 4.00 10 5 7 2.00 2.40 1 6 -7 273.27 6.50 -1 6 7 278.37 6.70 1 6 -7 274.37 6.00 1 6 7 265.37 6.60 -1 6 -7 271.77 6.40 -1 6 -7 261.87 6.30 3 6 -7 204.48 5.70 -3 6 7 200.88 5.50 -3 -6 7 200.28 4.30 3 6 7 200.38 5.70 -3 6 -7 193.98 5.60 -3 6 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3.00 1.90 10 7 -7 8.10 3.10 10 -7 7 -1.40 3.30 10 7 7 2.90 2.40 -10 7 -7 6.20 2.50 10 -7 -7 -0.40 4.10 1 8 -7 196.18 4.90 1 8 -7 200.18 5.60 -1 8 7 204.48 5.80 -1 8 -7 200.98 5.40 1 8 7 191.58 5.80 -1 8 -7 213.18 5.40 -3 8 7 2.80 1.50 3 8 -7 4.90 1.60 -3 8 -7 2.80 1.30 3 8 7 3.70 1.70 -3 8 -7 2.40 1.30 -5 8 7 13.40 1.90 5 -8 7 12.20 2.80 5 8 -7 12.10 2.10 5 8 7 11.20 1.40 -5 8 -7 10.40 2.00 5 8 7 12.20 2.10 -7 8 7 3.00 1.50 7 8 -7 4.40 2.00 7 8 -7 2.60 2.00 7 -8 7 -3.80 2.40 7 8 7 2.40 1.10 -7 8 -7 0.40 1.70 7 -8 -7 -2.10 3.00 9 8 -7 0.00 2.00 9 8 -7 0.10 2.20 -9 8 7 4.00 1.80 9 -8 7 -2.20 2.90 9 -8 -7 -4.80 3.60 -9 8 -7 0.20 2.00 11 -8 7 -1.30 3.80 11 8 -7 -2.10 2.90 -11 8 -7 2.40 2.30 11 8 7 3.20 2.80 11 -8 -7 -1.50 4.30 0 9 7 0.20 1.60 0 9 -7 0.70 1.20 0 9 -7 1.30 1.00 2 9 -7 259.37 5.70 -2 9 7 253.47 6.60 2 9 -7 267.37 6.90 -2 9 -7 256.97 6.70 2 9 7 270.27 6.90 -2 9 -7 252.57 6.40 -4 9 7 39.00 2.80 4 9 -7 40.60 3.20 -4 9 -7 39.90 2.90 4 9 7 33.60 3.00 -4 9 -7 35.00 2.50 4 9 7 35.10 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13 -7 50.09 3.30 -2 13 -7 51.09 3.40 2 13 7 48.90 2.60 2 13 7 54.99 3.50 4 13 -7 101.99 4.90 -4 13 7 97.39 4.30 4 13 7 107.39 4.00 -4 13 -7 100.39 5.00 -6 13 7 25.60 2.80 6 13 -7 23.40 3.20 -6 13 -7 24.60 3.50 6 13 7 23.00 2.30 -8 13 7 11.10 2.30 8 13 -7 5.40 2.60 -8 13 -7 3.20 2.20 8 13 7 6.10 1.70 -10 13 7 10.40 2.70 10 13 -7 10.80 3.40 10 13 -7 9.40 3.20 -10 13 -7 16.10 3.60 1 14 -7 116.19 4.00 -1 14 7 114.59 3.70 1 14 -7 129.09 5.20 -1 14 7 121.39 4.60 -1 14 -7 126.09 5.00 -1 14 -7 131.39 4.80 1 14 7 126.79 4.80 1 14 7 119.39 4.00 -3 14 7 3.30 1.80 -3 14 7 1.70 0.90 3 14 -7 2.70 2.00 -3 14 -7 0.80 1.60 -3 14 -7 1.90 1.90 3 14 7 2.40 1.20 -5 14 7 26.50 2.80 5 14 -7 34.80 3.70 -5 14 -7 34.50 3.50 5 14 7 29.30 2.50 -7 14 7 12.60 2.30 7 14 -7 8.70 2.70 7 14 7 11.50 2.10 -7 14 -7 14.00 3.10 -9 14 7 5.30 2.20 9 14 -7 2.60 2.80 9 14 -7 3.20 2.30 9 14 7 -0.40 1.60 -9 14 -7 3.60 2.50 0 15 -7 1.60 1.70 0 15 7 -2.20 1.80 0 15 7 -0.30 1.00 0 15 -7 -0.20 1.20 -2 15 7 104.49 4.40 2 15 -7 112.09 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-2.10 2.60 0 -5 25 -1.20 2.20 2 5 -25 4.50 3.20 -2 5 25 3.20 3.80 -2 -5 25 3.20 3.20 2 5 25 1.90 3.40 4 5 -25 16.90 4.10 -4 5 25 16.20 4.50 -4 5 -25 14.60 3.80 4 5 25 6.60 3.90 -6 5 25 -4.10 3.70 6 5 -25 5.60 3.60 6 5 25 -2.40 3.20 -6 5 -25 0.70 3.00 -1 6 25 13.50 4.40 1 -6 25 19.40 3.50 1 6 -25 21.90 4.40 -1 -6 25 12.00 3.50 -1 6 -25 13.90 3.70 1 6 25 10.10 4.20 3 6 -25 1.00 3.00 -3 6 25 -4.00 3.60 -3 6 -25 6.30 3.20 3 6 25 0.30 3.50 5 6 -25 11.40 4.00 -5 6 25 10.40 4.60 -5 6 -25 8.20 3.50 5 6 25 10.50 4.30 0 7 25 -0.60 3.80 0 7 -25 -3.50 2.40 0 -7 25 3.60 2.50 2 7 -25 -0.80 2.90 -2 7 25 3.50 4.40 -2 7 -25 0.90 2.60 2 7 25 -2.10 3.50 -4 7 25 -3.80 4.00 4 7 -25 -0.60 3.10 4 7 25 -3.30 3.40 -4 7 -25 -2.70 2.30 6 7 -25 53.19 6.60 -6 7 25 53.09 5.90 6 7 25 41.10 5.90 -6 7 -25 48.50 6.20 -1 8 25 2.00 4.30 1 8 -25 7.40 3.40 -1 8 -25 3.20 3.00 -1 8 -25 5.30 2.90 -1 -8 25 6.00 2.90 1 8 25 5.10 3.90 3 8 -25 1.40 3.00 -3 8 25 -5.50 3.50 -3 8 -25 0.40 2.60 3 8 25 2.00 3.80 5 8 -25 39.80 5.90 -5 8 25 20.60 5.10 -5 8 -25 30.70 5.20 5 8 25 23.50 5.10 0 -9 25 10.20 2.50 0 9 25 -8.60 3.50 0 9 -25 0.10 2.80 2 9 -25 5.60 3.20 -2 9 25 -2.60 4.30 -2 9 -25 0.70 2.70 2 9 25 -5.10 3.50 -2 9 -25 -0.20 2.60 -4 9 25 53.59 6.40 4 9 -25 51.99 6.40 4 9 25 48.50 6.70 -4 9 -25 62.49 6.70 -1 10 25 -3.70 3.80 1 10 -25 2.50 3.10 -1 10 -25 5.70 2.70 -1 10 -25 3.90 2.90 1 10 25 -4.70 3.80 3 10 -25 5.40 3.50 -3 10 25 -3.00 4.40 3 10 25 -5.20 3.60 -3 10 -25 5.00 3.10 5 10 -25 6.60 4.30 -5 10 25 4.70 4.50 5 10 25 -2.10 4.10 -5 10 -25 4.90 3.00 0 11 25 -4.10 4.00 0 11 -25 -1.50 2.80 2 11 -25 1.20 3.30 -2 11 25 -3.10 4.30 -2 11 -25 -0.30 2.30 -2 11 -25 1.70 2.90 2 11 25 0.20 4.10 4 11 -25 11.90 4.30 -4 11 25 5.00 4.30 4 11 25 7.90 4.60 -4 11 -25 5.60 3.00 -1 12 25 -5.90 4.00 1 12 -25 -0.30 3.10 -1 12 -25 -0.30 2.80 1 12 25 -1.90 4.80 -1 12 -25 3.90 2.80 3 12 -25 6.00 3.70 -3 12 25 -6.20 3.80 -3 12 -25 8.60 3.30 3 12 25 -8.90 4.40 0 13 25 -5.00 4.20 0 13 -25 0.60 3.00 -2 13 25 -1.30 4.10 2 13 -25 9.60 4.10 2 13 25 -6.40 4.20 -2 13 -25 4.40 3.00 -2 13 -25 3.50 3.30 1 14 -25 4.00 3.60 -1 14 25 -5.20 4.70 1 14 25 -4.30 4.40 -1 14 -25 -0.80 3.30 0 0 26 792.72 20.50 -2 0 26 44.40 5.50 2 0 26 49.90 5.90 -4 0 26 7.90 4.30 4 0 26 17.70 4.00 6 0 26 104.39 7.20 1 -1 26 42.80 5.70 -1 1 26 25.40 4.90 -1 -1 26 30.60 5.10 1 1 26 35.20 5.40 3 -1 26 41.30 5.30 -3 1 26 40.20 5.70 -3 -1 26 43.70 5.40 3 1 26 33.80 5.10 -5 1 26 84.69 7.40 5 -1 26 89.39 6.50 5 1 26 80.49 6.70 0 2 26 162.58 8.70 0 -2 26 144.09 8.10 -2 2 26 15.40 4.30 2 -2 26 20.80 4.10 2 2 26 13.80 4.00 -2 -2 26 17.10 4.10 -4 2 26 139.99 8.70 4 -2 26 147.39 8.20 4 2 -26 153.08 8.70 4 2 26 140.09 8.80 6 2 -26 23.70 4.60 -6 2 -26 18.30 4.80 6 2 26 28.50 5.10 -1 3 26 152.58 9.00 1 -3 26 156.18 8.20 1 3 26 152.68 8.60 -1 -3 26 149.49 8.30 -3 3 26 56.19 6.50 3 -3 26 62.29 5.80 3 3 -26 61.99 6.40 -3 -3 26 49.60 5.50 3 3 26 63.99 6.90 5 3 -26 22.90 4.60 -5 3 26 16.50 5.00 -5 3 -26 19.60 4.50 5 3 26 22.10 4.80 0 -4 26 -2.90 2.50 0 4 26 -6.90 3.50 2 4 -26 62.29 6.40 2 -4 26 56.39 5.30 -2 4 26 53.79 6.50 -2 -4 26 51.39 5.90 2 4 26 49.30 6.10 4 4 -26 32.60 5.10 -4 4 26 22.50 4.90 -4 4 -26 39.30 5.70 4 4 26 29.30 5.20 -6 4 26 38.40 5.70 6 4 -26 50.69 6.20 -6 4 -26 45.90 6.20 6 4 26 44.60 6.10 -1 5 26 61.69 6.70 1 5 -26 86.19 6.90 1 -5 26 82.09 6.30 1 5 26 75.19 7.40 -1 -5 26 67.49 5.80 -3 5 26 84.39 7.80 3 5 -26 109.49 7.70 3 5 26 90.29 7.40 -3 5 -26 85.59 6.80 5 5 -26 27.40 5.10 -5 5 26 17.80 4.60 5 5 26 19.90 4.80 -5 5 -26 29.90 5.30 0 6 26 16.20 4.60 0 6 -26 18.40 4.20 0 -6 26 20.10 4.00 -2 6 26 135.99 8.50 2 6 -26 142.49 8.50 -2 -6 26 134.19 7.80 2 6 26 132.79 8.60 -4 6 26 -6.50 3.60 4 6 -26 -1.40 3.00 -4 6 -26 4.00 3.00 4 6 26 -2.80 3.80 1 -7 26 44.80 5.10 -1 7 26 32.60 5.60 1 7 -26 39.60 5.10 1 7 26 42.10 6.30 -1 -7 26 45.60 5.20 -1 7 -26 41.40 5.30 -3 7 26 5.70 4.80 3 7 -26 8.90 3.70 3 7 26 4.10 4.00 -3 7 -26 5.40 3.20 5 7 -26 61.39 6.60 -5 7 26 53.49 6.10 -5 7 -26 76.99 6.80 5 7 26 54.99 7.00 0 -8 26 29.00 4.30 0 8 -26 33.30 5.10 0 8 26 31.50 5.60 2 8 -26 86.69 7.20 -2 8 26 93.89 7.60 -2 8 -26 93.09 6.70 2 8 26 89.79 7.60 4 8 -26 126.59 8.70 -4 8 26 125.99 8.30 4 8 26 127.79 9.30 -4 8 -26 119.19 8.00 1 9 -26 10.00 3.70 -1 9 26 2.50 4.40 -1 9 -26 11.30 3.50 1 9 26 7.30 4.40 3 9 -26 61.99 6.90 -3 9 26 49.60 6.70 3 9 26 56.39 6.90 -3 9 -26 51.49 6.10 0 10 26 -5.80 4.60 0 10 -26 9.60 3.60 2 10 -26 48.80 6.30 -2 10 26 49.30 6.90 2 10 26 50.39 6.70 -2 10 -26 45.20 5.60 -2 10 -26 55.59 6.00 4 10 -26 8.50 4.40 -4 10 26 10.70 5.20 -4 10 -26 14.40 4.00 4 10 26 9.90 5.20 -1 11 26 16.50 5.80 1 11 -26 35.90 5.50 1 11 26 28.90 5.90 -1 11 -26 27.00 4.60 -1 11 -26 23.70 4.40 -3 11 26 40.90 6.10 3 11 -26 35.10 5.50 3 11 26 47.40 6.80 -3 11 -26 44.40 5.80 0 12 26 31.70 6.60 0 12 -26 38.20 5.40 -2 12 26 7.00 5.30 2 12 -26 8.10 4.10 -2 12 -26 9.30 3.20 -2 12 -26 9.50 3.50 2 12 26 -2.30 5.00 -1 13 26 91.49 8.20 1 13 26 90.79 9.10 -1 0 27 1.60 3.30 1 0 27 -1.00 3.00 3 0 27 0.00 3.00 -3 0 27 -6.20 3.60 5 0 27 4.50 3.10 0 -1 27 0.80 3.30 0 1 27 -4.70 2.90 -2 1 27 7.80 4.40 2 -1 27 12.10 3.70 2 1 27 9.00 3.80 -2 -1 27 7.80 3.80 -4 1 27 43.70 6.20 4 -1 27 47.40 5.70 4 1 27 45.30 5.90 -4 -1 27 40.90 5.90 -1 2 27 0.90 3.60 1 -2 27 0.10 3.20 -1 -2 27 0.20 3.10 1 2 27 -1.60 3.40 -3 2 27 15.30 4.90 3 -2 27 23.50 4.40 3 2 27 30.10 5.40 -3 -2 27 19.50 4.80 5 2 -27 7.30 3.80 -5 2 27 1.10 4.00 5 2 27 8.90 3.70 0 -3 27 -1.50 3.00 0 3 27 -3.70 3.30 2 -3 27 40.00 5.20 -2 3 27 35.20 5.90 2 3 27 37.90 5.60 -2 -3 27 42.80 5.90 4 -3 27 6.00 2.60 4 3 -27 2.90 3.30 -4 3 27 -0.90 3.80 4 3 27 6.50 3.90 -1 4 27 -10.50 3.50 1 -4 27 -0.70 2.80 -1 -4 27 -6.40 2.80 1 4 27 -0.80 3.40 -3 4 27 6.90 4.90 3 4 -27 8.50 3.60 3 -4 27 14.60 3.40 3 4 27 4.10 3.70 -5 4 27 -8.80 4.30 5 4 -27 2.20 3.40 -5 4 -27 -1.50 3.00 5 4 27 -0.40 3.90 0 -5 27 -1.10 2.50 0 5 27 -1.20 3.60 -2 5 27 12.80 4.70 2 5 -27 13.40 4.20 2 -5 27 17.10 3.70 -2 -5 27 7.80 3.80 2 5 27 12.50 4.50 4 5 -27 -3.40 2.90 4 5 27 -2.60 3.40 -4 5 -27 0.00 3.40 -1 6 27 0.10 4.50 1 6 -27 3.00 3.20 1 -6 27 9.60 3.30 -1 -6 27 -5.20 2.70 1 6 27 -2.70 3.50 3 6 -27 50.29 6.40 -3 6 27 41.10 6.00 3 6 27 41.40 6.10 -3 6 -27 36.50 5.40 -5 6 27 -5.60 3.80 5 6 -27 2.50 3.60 -5 6 -27 -1.80 2.80 5 6 27 -8.30 3.80 0 7 -27 -1.50 2.80 0 -7 27 0.00 2.60 0 7 27 -3.60 3.60 2 7 -27 1.80 3.00 -2 7 27 -2.20 4.00 2 7 27 -4.20 3.60 4 7 -27 0.80 3.30 -4 7 27 -10.20 4.30 -4 7 -27 -4.60 2.30 4 7 27 -6.80 3.40 1 -8 27 4.80 2.20 -1 8 27 -7.10 4.50 1 8 -27 3.00 3.30 1 8 27 3.80 4.40 -1 -8 27 4.00 3.00 -1 8 -27 3.50 3.20 3 8 -27 -1.20 3.10 -3 8 27 -2.10 4.10 3 8 27 -2.30 4.00 -3 8 -27 -1.40 2.90 0 -9 27 0.40 2.40 0 9 27 -9.90 3.80 0 9 -27 -1.80 3.00 -2 9 27 -1.20 4.40 2 9 -27 3.60 3.30 2 9 27 -3.70 4.00 -2 9 -27 2.80 3.00 1 10 -27 5.60 3.50 -1 10 27 -1.30 4.90 1 10 27 0.70 4.60 -1 10 -27 5.70 3.40 -3 10 27 1.20 4.50 3 10 -27 2.50 3.60 -3 10 -27 2.30 2.80 3 10 27 -3.50 4.20 0 11 -27 2.40 3.10 0 11 27 -6.20 5.00 2 11 -27 4.70 3.60 -2 11 27 -4.00 4.90 -2 11 -27 11.60 3.80 -2 11 -27 0.10 2.80 2 11 27 -1.90 4.40 0 0 28 314.77 12.40 -2 0 28 137.69 8.80 2 0 28 132.89 8.80 -4 0 28 90.79 7.50 4 0 28 104.49 8.10 -1 1 28 70.49 6.90 1 -1 28 71.59 6.50 -1 -1 28 60.19 6.60 1 1 28 68.89 7.20 -3 1 28 46.80 6.40 3 -1 28 44.90 5.80 3 1 28 37.30 5.80 -3 -1 28 44.60 6.20 5 -1 28 45.10 5.80 5 1 28 46.00 6.30 0 -2 28 170.98 9.40 0 2 28 151.98 9.50 2 -2 28 49.20 6.00 -2 2 28 42.20 5.90 2 2 28 31.30 5.40 -2 -2 28 38.30 5.50 -4 2 28 17.10 5.40 4 -2 28 25.40 4.50 4 2 28 19.70 4.80 -1 3 28 114.49 8.10 1 -3 28 117.79 8.10 -1 -3 28 120.49 8.10 1 3 28 120.49 8.30 -3 3 28 18.60 5.50 3 -3 28 26.00 4.70 -3 -3 28 5.40 4.30 3 3 28 12.00 4.40 0 4 28 -0.90 3.70 0 -4 28 -2.00 2.60 2 -4 28 26.40 4.60 -2 4 28 13.50 4.80 2 4 28 26.30 5.30 -2 -4 28 18.60 4.80 4 -4 28 26.70 4.30 4 4 -28 20.10 4.70 -4 4 28 11.60 5.30 4 4 28 24.40 5.60 1 -5 28 48.90 5.70 -1 5 28 40.10 6.50 1 5 28 56.19 7.20 -1 -5 28 58.59 6.50 -3 5 28 31.90 5.80 3 5 -28 35.30 5.60 3 -5 28 38.90 5.00 3 5 28 31.70 5.60 0 -6 28 20.00 4.10 0 6 28 10.90 4.70 2 6 -28 27.30 4.90 2 -6 28 22.80 4.00 -2 6 28 9.50 4.90 2 6 28 11.60 4.70 -4 6 28 64.99 7.60 4 6 -28 83.19 8.00 -4 6 -28 72.09 7.00 4 6 28 62.79 7.30 1 7 -28 1.00 3.20 -1 7 28 -6.40 3.80 1 -7 28 -1.40 2.30 -1 -7 28 -3.10 3.00 1 7 28 -2.60 4.00 -3 7 28 79.79 7.80 3 7 -28 93.99 8.00 3 7 28 93.89 8.30 0 -8 28 2.50 2.80 0 8 -28 4.40 3.50 0 8 28 -0.60 4.20 2 8 -28 96.09 7.90 -2 8 28 89.09 8.60 2 8 28 88.79 8.90 1 9 -28 13.70 4.20 -1 9 28 7.50 5.00 1 -9 28 23.90 3.90 1 9 28 6.30 5.40 -1 9 -28 10.20 3.80 0 10 -28 53.29 6.50 0 10 28 34.10 7.00 -1 0 29 -1.10 3.60 1 0 29 0.20 3.30 -3 0 29 -5.30 4.10 3 0 29 -0.80 3.60 0 -1 29 0.00 3.50 0 1 29 -8.90 3.40 -2 1 29 -1.10 3.90 2 -1 29 -0.50 3.10 2 1 29 2.80 4.10 -2 -1 29 -1.30 3.60 -4 1 29 -12.30 4.30 4 -1 29 -3.70 2.80 4 1 29 -4.90 3.50 -1 2 29 15.60 4.90 1 -2 29 19.70 4.60 1 2 29 17.60 4.80 -1 -2 29 13.30 4.60 -3 2 29 8.30 5.20 3 -2 29 8.80 3.90 -3 -2 29 2.40 3.90 3 2 29 6.40 4.10 0 3 29 -9.20 3.20 0 -3 29 -1.50 3.50 2 -3 29 6.10 3.40 -2 3 29 -0.50 4.60 2 3 29 1.40 3.70 -2 -3 29 -2.80 3.40 -1 4 29 -6.90 3.70 1 -4 29 0.50 3.00 1 4 29 0.10 4.00 -1 -4 29 -2.70 3.00 -3 4 29 1.10 5.10 3 -4 29 21.20 4.40 3 4 29 12.30 4.60 0 5 29 -2.90 4.40 0 -5 29 0.70 3.30 2 5 -29 7.60 3.90 -2 5 29 3.60 5.10 2 -5 29 7.10 3.40 2 5 29 4.80 4.40 -2 -5 29 2.50 4.60 1 -6 29 25.20 4.70 -1 6 29 13.60 5.20 1 6 -29 17.40 4.60 -1 -6 29 15.70 4.60 1 6 29 7.80 4.90 0 7 29 -1.50 4.30 0 -7 29 -0.80 2.90 2 -7 29 33.40 5.00 2 7 -29 30.00 5.40 -2 7 29 11.60 6.00 2 7 29 16.50 5.90 1 -8 29 22.60 4.20 -1 8 29 10.90 5.40 1 8 29 4.10 4.80 0 0 30 146.69 9.20 -2 0 30 70.59 7.80 2 0 30 56.09 6.80 1 -1 30 50.89 6.50 -1 1 30 64.49 7.20 -1 -1 30 51.69 6.80 1 1 30 55.49 7.20 0 2 30 77.69 7.60 0 -2 30 80.39 7.30 2 -2 30 58.49 7.20 -2 2 30 46.10 6.90 -2 -2 30 56.49 7.20 2 2 30 43.40 6.30 1 -3 30 56.29 6.90 -1 3 30 47.70 6.70 1 3 30 45.90 6.70 -1 -3 30 50.59 6.50 0 -4 30 67.09 7.20 0 4 30 64.99 7.50 1 -5 30 31.20 5.30 -1 5 30 29.00 6.10 -1 -5 30 31.00 5.60 1 5 30 34.50 6.70 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 9292 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1, y+1, -z+1/2' 'x+1, -y+1, -z+1/2' '-x, -y, -z' 'x, y, -z' 'x-1/2, -y-1/2, z' '-x-1/2, y-1/2, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x, -y, z+1/2' '-x, y, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe1 0.5 0.5 0.5 0.0200(2) Uani d T P S 1 . . S S1 0.0535(2) 0.37237(14) 0.5 0.0856(7) Uani d T P S 1 . . N N1 0.4246(3) 0.57245(13) 0.56820(10) 0.0296(5) Uani d . . . 1 . . N N2 0.3041(4) 0.44972(18) 0.5 0.0282(7) Uani d T P S 1 . . C C1 0.3380(3) 0.66100(17) 0.65683(13) 0.0359(7) Uani d . . . 1 . . C C2 0.2453(4) 0.6330(2) 0.61897(16) 0.0509(10) Uani d . . . 1 . . H H2 0.149 0.6439 0.6221 0.061 Uiso calc U . R 1 . . C C3 0.2906(3) 0.5890(2) 0.57623(15) 0.0436(9) Uani d . . . 1 . . H H3 0.2232 0.5696 0.5514 0.052 Uiso calc U . R 1 . . C C4 0.5141(4) 0.6005(2) 0.60431(17) 0.0559(12) Uani d . . . 1 . . H H4 0.6102 0.5903 0.5994 0.067 Uiso calc U . R 1 . . C C5 0.4764(4) 0.6438(2) 0.64876(18) 0.0609(13) Uani d . . . 1 . . H H5 0.5455 0.6616 0.6735 0.073 Uiso calc U . R 1 . . C C6 0.2925(3) 0.70676(17) 0.70466(13) 0.0354(7) Uani d . . . 1 . . C C7 0.2197(4) 0.60142(19) 0.75878(17) 0.0494(9) Uani d . . . 1 . . H H7 0.2487 0.5715 0.729 0.059 Uiso calc U . R 1 . . C C8 0.1655(4) 0.5725(2) 0.80564(19) 0.0559(10) Uani d . . . 1 . . H H8 0.1543 0.5228 0.8078 0.067 Uiso calc U . R 1 . . C C9 0.1249(4) 0.6154(2) 0.85196(17) 0.0509(9) Uani d . . . 1 . . H H9 0.0893 0.5944 0.8852 0.061 Uiso calc U . R 1 . . C C10 0.1374(3) 0.68626(19) 0.84838(15) 0.0434(8) Uani d . . . 1 . . H H10 0.1096 0.7145 0.8794 0.052 Uiso calc U . R 1 . . C C11 0.1912(3) 0.71974(18) 0.79933(13) 0.0354(7) Uani d . . . 1 . . C C12 0.2346(3) 0.67608(17) 0.75275(14) 0.0372(7) Uani d . . . 1 . . C C13 0.1990(5) 0.4193(3) 0.5 0.0441(11) Uani d T P S 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0282(4) 0.0200(4) 0.0118(3) 0.0098(3) 0 0 S1 0.0560(10) 0.149(2) 0.0521(9) -0.0441(12) 0 0 N1 0.0316(12) 0.0333(12) 0.0238(11) 0.0100(10) -0.0014(10) -0.0122(10) N2 0.0323(18) 0.0291(16) 0.0231(16) 0.0045(14) 0 0 C1 0.0302(14) 0.0453(17) 0.0321(15) 0.0086(13) 0.0007(12) -0.0227(13) C2 0.0289(15) 0.074(2) 0.050(2) 0.0156(16) -0.0059(15) -0.0404(19) C3 0.0323(15) 0.060(2) 0.0385(18) 0.0118(15) -0.0069(13) -0.0315(16) C4 0.0299(16) 0.085(3) 0.053(2) 0.0164(17) -0.0060(15) -0.047(2) C5 0.0310(17) 0.094(3) 0.057(2) 0.0102(18) -0.0057(16) -0.057(2) C6 0.0261(13) 0.0466(17) 0.0334(15) 0.0096(12) -0.0038(12) -0.0243(14) C7 0.047(2) 0.0454(18) 0.055(2) 0.0057(16) 0.0088(17) -0.0260(17) C8 0.054(2) 0.047(2) 0.066(3) 0.0073(17) 0.008(2) -0.0180(19) C9 0.045(2) 0.061(2) 0.047(2) 0.0120(17) 0.0036(17) -0.0090(17) C10 0.0370(16) 0.057(2) 0.0364(18) 0.0127(15) -0.0019(14) -0.0195(15) C11 0.0282(14) 0.0481(17) 0.0299(15) 0.0104(13) -0.0042(12) -0.0206(13) C12 0.0300(14) 0.0454(16) 0.0362(16) 0.0092(13) -0.0036(13) -0.0232(14) C13 0.040(3) 0.064(3) 0.028(2) 0.006(2) 0 0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle N2 Fe1 N2 9_666 . 180.0 N2 Fe1 N1 9_666 9_666 89.41(9) N2 Fe1 N1 . 9_666 90.59(9) N2 Fe1 N1 9_666 10_556 90.59(9) N2 Fe1 N1 . 10_556 89.41(9) N1 Fe1 N1 9_666 10_556 87.47(13) N2 Fe1 N1 9_666 2_665 89.41(9) N2 Fe1 N1 . 2_665 90.59(9) N1 Fe1 N1 9_666 2_665 92.53(13) N1 Fe1 N1 10_556 2_665 180.00(8) N2 Fe1 N1 9_666 . 90.59(9) N2 Fe1 N1 . . 89.41(9) N1 Fe1 N1 9_666 . 180.0 N1 Fe1 N1 10_556 . 92.53(13) N1 Fe1 N1 2_665 . 87.47(13) C4 N1 C3 . . 115.8(3) C4 N1 Fe1 . . 120.4(2) C3 N1 Fe1 . . 123.79(19) C13 N2 Fe1 . . 177.1(4) C2 C1 C5 . . 116.1(3) C2 C1 C6 . . 122.3(3) C5 C1 C6 . . 121.6(3) C1 C2 C3 . . 120.7(3) C1 C2 H2 . . 119.6 C3 C2 H2 . . 119.6 N1 C3 C2 . . 123.2(3) N1 C3 H3 . . 118.4 C2 C3 H3 . . 118.4 N1 C4 C5 . . 124.3(3) N1 C4 H4 . . 117.9 C5 C4 H4 . . 117.9 C4 C5 C1 . . 119.8(3) C4 C5 H5 . . 120.1 C1 C5 H5 . . 120.1 C12 C6 C11 . 13_566 120.8(3) C12 C6 C1 . . 119.8(3) C11 C6 C1 13_566 . 119.4(3) C8 C7 C12 . . 121.7(3) C8 C7 H7 . . 119.2 C12 C7 H7 . . 119.2 C7 C8 C9 . . 120.9(4) C7 C8 H8 . . 119.6 C9 C8 H8 . . 119.6 C10 C9 C8 . . 119.7(4) C10 C9 H9 . . 120.2 C8 C9 H9 . . 120.2 C9 C10 C11 . . 121.8(3) C9 C10 H10 . . 119.1 C11 C10 H10 . . 119.1 C6 C11 C10 13_566 . 122.5(3) C6 C11 C12 13_566 . 119.0(3) C10 C11 C12 . . 118.5(3) C6 C12 C7 . . 122.3(3) C6 C12 C11 . . 120.2(3) C7 C12 C11 . . 117.5(3) N2 C13 S1 . . 177.3(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Fe1 N2 9_666 2.110(4) Fe1 N2 . 2.110(4) Fe1 N1 9_666 2.248(2) Fe1 N1 10_556 2.248(2) Fe1 N1 2_665 2.248(2) Fe1 N1 . 2.248(2) S1 C13 . 1.657(6) N1 C4 . 1.327(4) N1 C3 . 1.338(4) N2 C13 . 1.162(6) C1 C2 . 1.374(4) C1 C5 . 1.382(4) C1 C6 . 1.497(4) C2 C3 . 1.387(4) C2 H2 . 0.95 C3 H3 . 0.95 C4 C5 . 1.388(4) C4 H4 . 0.95 C5 H5 . 0.95 C6 C12 . 1.400(5) C6 C11 13_566 1.407(5) C7 C8 . 1.348(6) C7 C12 . 1.431(5) C7 H7 . 0.95 C8 C9 . 1.426(5) C8 H8 . 0.95 C9 C10 . 1.353(5) C9 H9 . 0.95 C10 C11 . 1.427(5) C10 H10 . 0.95 C11 C6 13_566 1.407(5) C11 C12 . 1.446(4)