#------------------------------------------------------------------------------ #$Date: 2019-10-09 11:59:24 +0300 (Wed, 09 Oct 2019) $ #$Revision: 219202 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/45/7234507.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_7234507 loop_ _publ_author_name 'Kuppusamy Senthil Kumar' 'Ivan Salitros' 'Benoit Heinrich' 'Olaf Fuhr' 'Mario Ruben' _publ_section_title ; A charge neutral iron(ii) complex with an above room temperature spin crossover (SCO) and hysteresis loop ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 11635 _journal_page_last 11644 _journal_paper_doi 10.1039/C5TC02079D _journal_volume 3 _journal_year 2015 _chemical_formula_moiety 'C22 H16 Fe N14 O4' _chemical_formula_sum 'C22 H16 Fe N14 O4' _chemical_formula_weight 596.34 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 101.796(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.2431(8) _cell_length_b 10.5762(3) _cell_length_c 14.6113(8) _cell_measurement_reflns_used 8549 _cell_measurement_temperature 180.15 _cell_measurement_theta_max 26.07 _cell_measurement_theta_min 2.31 _cell_volume 2457.1(2) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 180.15 _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_detector_type STOE _diffrn_measured_fraction_theta_full 0.957 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS2T' _diffrn_measurement_method 'rotation method' _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0286 _diffrn_reflns_av_unetI/netI 0.0276 _diffrn_reflns_Laue_measured_fraction_full 0.957 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 6288 _diffrn_reflns_point_group_measured_fraction_full 0.957 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 25.582 _diffrn_reflns_theta_min 2.313 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_current 40 _diffrn_source_power 2.000 _diffrn_source_target Mo _diffrn_source_type 'sealed X-ray tube' _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 0.677 _exptl_absorpt_correction_T_max 0.9348 _exptl_absorpt_correction_T_min 0.8780 _exptl_absorpt_correction_type integration _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.612 _exptl_crystal_density_meas . _exptl_crystal_description block _exptl_crystal_F_000 1216 _exptl_crystal_preparation 'Magnetic properties, Luminescent' _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.163 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.261 _refine_diff_density_min -0.287 _refine_diff_density_rms 0.051 _refine_ls_extinction_coef 0.0025(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 188 _refine_ls_number_reflns 2298 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0415 _refine_ls_R_factor_gt 0.0305 _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^)+(0.0361P)^2^+2.2288P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0672 _refine_ls_wR_factor_ref 0.0709 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1926 _reflns_number_total 2298 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-11635.cif _cod_data_source_block skr80-4 _cod_database_code 7234507 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C5(H5), C7(H7) 2.b Idealised Me refined as rotating group: C11(H11A,H11B,H11C) ; _shelx_res_file ; TITL SKR80-4 in C2/c CELL 0.71073 16.2431 10.5762 14.6113 90 101.796 90 ZERR 4 0.0008 0.0003 0.0008 0 0.004 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Fe N O UNIT 88 64 4 56 16 L.S. 4 0 0 PLAN 20 TEMP -93 BOND MORE -1 BOND $H CONF fmap 2 53 acta 52 REM REM REM WGHT 0.036100 2.228800 EXTI 0.002523 FVAR 0.15092 FE1 3 0.500000 0.423144 0.250000 10.50000 0.00908 0.01688 = 0.01564 0.00000 -0.00059 0.00000 O1 5 0.815843 0.585880 0.608405 11.00000 0.02855 0.03839 = 0.03852 -0.01409 -0.01413 0.00186 O2 5 0.874336 0.411172 0.564894 11.00000 0.02315 0.04780 = 0.04629 -0.01598 -0.01608 0.01164 N1 4 0.572136 0.293330 0.212388 11.00000 0.01316 0.02205 = 0.01670 -0.00074 -0.00247 0.00015 N2 4 0.649065 0.283933 0.273005 11.00000 0.01166 0.02374 = 0.01966 -0.00218 -0.00127 0.00380 N3 4 0.593320 0.433065 0.352326 11.00000 0.01214 0.01602 = 0.01735 0.00144 0.00125 0.00066 N4 4 0.459263 0.551647 0.324726 11.00000 0.01145 0.01983 = 0.01891 0.00233 0.00121 0.00135 N5 4 0.390936 0.622879 0.321500 11.00000 0.01515 0.02592 = 0.02568 0.00174 0.00300 0.00694 N6 4 0.404964 0.698390 0.395077 11.00000 0.02254 0.03100 = 0.02788 -0.00149 0.00299 0.00950 N7 4 0.482287 0.677240 0.447608 11.00000 0.02087 0.02719 = 0.02455 -0.00423 0.00258 0.00705 C1 1 0.572882 0.206239 0.147733 11.00000 0.02345 0.02910 = 0.01959 -0.00607 -0.00066 0.00253 AFIX 43 H1 2 0.527718 0.189675 0.096628 11.00000 -1.20000 AFIX 0 C2 1 0.649932 0.141799 0.165420 11.00000 0.03126 0.03848 = 0.02540 -0.01052 0.00207 0.01379 AFIX 43 H2 2 0.666282 0.075654 0.128905 11.00000 -1.20000 AFIX 0 C3 1 0.696784 0.192159 0.244894 11.00000 0.01968 0.03323 = 0.02803 -0.00416 0.00259 0.01174 AFIX 43 H3 2 0.752043 0.167869 0.274836 11.00000 -1.20000 AFIX 0 C4 1 0.661690 0.363348 0.351408 11.00000 0.01278 0.01599 = 0.01733 0.00067 0.00039 -0.00031 C5 1 0.734811 0.374334 0.418461 11.00000 0.01502 0.02072 = 0.02062 0.00274 0.00008 0.00201 AFIX 43 H5 2 0.782348 0.322402 0.417503 11.00000 -1.20000 AFIX 0 C6 1 0.735425 0.465112 0.487414 11.00000 0.01548 0.02157 = 0.01835 0.00283 -0.00185 -0.00161 C7 1 0.665048 0.540040 0.488875 11.00000 0.01833 0.02254 = 0.01885 -0.00185 -0.00037 0.00031 AFIX 43 H7 2 0.665825 0.602315 0.535899 11.00000 -1.20000 AFIX 0 C8 1 0.594332 0.520979 0.420006 11.00000 0.01426 0.01886 = 0.01703 0.00080 0.00206 0.00107 C9 1 0.513698 0.586650 0.402552 11.00000 0.01483 0.01980 = 0.01684 0.00121 0.00040 0.00096 C10 1 0.815958 0.482000 0.557463 11.00000 0.01985 0.02736 = 0.02148 0.00066 -0.00450 -0.00174 C11 1 0.893601 0.613817 0.673377 11.00000 0.03820 0.04996 = 0.04214 -0.01298 -0.01734 -0.00856 AFIX 137 H11A 2 0.939644 0.619003 0.639410 11.00000 -1.50000 H11B 2 0.905559 0.546629 0.720412 11.00000 -1.50000 H11C 2 0.888265 0.694742 0.704315 11.00000 -1.50000 AFIX 0 HKLF 4 REM SKR80-4 in C2/c REM R1 = 0.0305 for 1926 Fo > 4sig(Fo) and 0.0415 for all 2298 data REM 188 parameters refined using 0 restraints END WGHT 0.0361 2.2293 REM Highest difference peak 0.261, deepest hole -0.287, 1-sigma level 0.051 Q1 1 0.5537 0.5560 0.4140 11.00000 0.05 0.26 Q2 1 0.8770 0.4624 0.5252 11.00000 0.05 0.25 Q3 1 0.7750 0.4793 0.5169 11.00000 0.05 0.25 Q4 1 0.5023 0.6434 0.4218 11.00000 0.05 0.22 Q5 1 0.6525 0.3203 0.3165 11.00000 0.05 0.21 Q6 1 0.4808 0.5628 0.3684 11.00000 0.05 0.21 Q7 1 0.7400 0.4379 0.4442 11.00000 0.05 0.20 Q8 1 0.6028 0.2834 0.2423 11.00000 0.05 0.20 Q9 1 0.6398 0.4171 0.3400 11.00000 0.05 0.20 Q10 1 0.6918 0.3466 0.4006 11.00000 0.05 0.19 Q11 1 0.4246 0.5846 0.3162 11.00000 0.05 0.19 Q12 1 0.7008 0.5033 0.4841 11.00000 0.05 0.19 Q13 1 0.5142 0.7142 0.4627 11.00000 0.05 0.18 Q14 1 0.4479 0.7007 0.4190 11.00000 0.05 0.18 Q15 1 0.8528 0.4166 0.5803 11.00000 0.05 0.17 Q16 1 0.6194 0.5253 0.4592 11.00000 0.05 0.17 Q17 1 0.5899 0.4645 0.3969 11.00000 0.05 0.17 Q18 1 0.8788 0.6188 0.7306 11.00000 0.05 0.16 Q19 1 0.5177 0.5435 0.5015 11.00000 0.05 0.16 Q20 1 0.5826 0.2747 0.1690 11.00000 0.05 0.16 ; _shelx_res_checksum 13008 _shelx_hkl_file ; -13 3 -8 0.49 1.39 -12 -8 -3 10.24 1.79 -12 6 -7 0.39 1.24 -9 -9 0 2.18 1.62 -9 -7 -3 6.68 1.65 -9 9 -4 14.50 1.23 -8 -8 -1 21.03 1.62 -7 -9 2 18.54 1.30 -7 11 0 17.25 1.41 -6 -10 8 -2.24 1.51 -6 -10 9 -0.90 1.46 -6 -10 10 -0.13 1.50 -4 -8 4 19.53 1.34 -2 -6 3 12.41 1.30 -2 10 8 8.42 1.56 -2 10 9 39.84 1.82 -2 10 10 21.90 1.71 -1 -5 14 4.28 1.37 -1 -3 17 6.72 1.42 -1 9 8 2.70 1.56 -1 9 9 17.04 1.66 0 -4 4 197.34 2.00 0 -4 13 33.14 1.37 0 0 17 -1.39 1.47 1 -3 6 58.89 1.61 1 -3 11 70.27 1.47 1 -1 14 5.84 1.48 1 5 4 10.08 1.62 1 5 13 2.15 3.80 2 0 6 23.57 1.43 2 0 10 48.91 1.33 2 2 11 60.56 2.00 -14 0 -8 71.47 1.76 -14 2 -8 35.97 1.73 -13 -9 -2 1.27 1.85 -13 1 -8 46.81 1.49 -12 -10 0 1.74 1.74 -11 5 -7 4.62 1.27 -11 7 -6 48.33 1.44 -10 4 -7 187.36 1.66 -10 8 -5 2.94 1.30 -10 10 -3 8.34 1.29 -9 -11 5 3.46 1.56 -9 3 -7 53.92 1.40 -9 11 -1 71.37 1.42 -8 -10 3 43.51 1.47 -8 8 -4 66.99 1.27 -8 10 -2 16.21 1.29 -6 -10 7 29.12 1.48 -6 8 -3 16.13 1.18 -6 12 4 10.95 1.41 -5 -9 5 3.55 1.27 -5 -7 0 29.47 1.35 -5 3 -5 1.12 1.19 -5 7 -3 13.14 1.26 -5 9 -1 10.86 1.26 -5 11 3 141.65 1.70 -4 4 -4 1.83 1.25 -4 6 -3 24.17 1.21 -4 10 2 2.72 1.28 -3 -7 3 0.58 1.24 -2 -6 15 -1.85 1.34 -2 6 -1 42.41 1.00 -1 -5 3 42.56 1.19 0 -2 16 33.78 1.49 1 1 15 11.61 1.56 2 0 11 -0.09 1.39 -15 1 -8 17.60 1.64 -13 -3 -7 45.50 2.11 -10 -10 1 12.80 1.49 -10 6 -6 3.62 1.24 -9 1 -7 0.94 1.24 -9 7 -5 76.40 1.52 -7 -7 -2 96.51 1.89 -7 -5 -4 17.44 2.09 -7 3 -6 0.34 1.16 -6 -10 6 5.91 1.41 -6 10 0 3.21 1.23 -5 -9 4 49.33 1.59 -4 -8 3 19.51 1.32 -4 8 -1 14.25 1.21 -3 7 -1 9.50 1.23 -3 9 2 55.78 1.41 -2 4 -2 15.43 1.48 -1 -5 15 22.16 1.48 -1 7 2 56.07 1.34 0 -4 14 31.00 1.41 0 -2 1 48.11 2.23 1 -3 5 105.96 1.81 1 -3 12 196.98 1.75 1 3 15 56.48 2.17 2 2 5 19.80 3.20 -13 5 -7 36.76 1.49 -13 7 -6 28.59 1.44 -12 8 -5 40.59 1.47 -11 -7 -4 3.97 1.86 -11 9 -4 -0.02 1.22 -9 -11 4 2.24 1.51 -9 -3 -6 0.49 2.15 -9 5 -6 99.17 1.45 -8 -2 -6 16.13 1.81 -8 4 -6 35.24 1.28 -7 -9 1 5.59 1.44 -7 7 -4 246.81 1.66 -7 9 -2 5.43 1.22 -7 11 1 17.22 1.32 -6 6 -4 47.52 1.24 -5 1 -5 41.85 1.78 -5 5 -4 105.14 1.43 -5 11 4 27.54 1.48 -4 10 3 125.93 1.65 -2 -6 2 389.23 2.12 -2 8 2 3.44 1.21 -1 -3 0 0.30 1.61 -1 5 0 1.30 1.56 0 -4 3 9.90 1.60 0 2 0 272.95 3.06 0 6 3 279.86 2.06 1 -3 13 4.14 1.28 1 -1 15 8.10 1.45 2 0 5 0.61 1.63 2 0 12 6.27 1.45 2 2 12 46.04 1.89 -12 4 -7 41.78 1.45 -10 0 -7 -0.62 1.47 -10 2 -7 -0.06 1.50 -10 10 -2 11.44 1.20 -9 9 -3 10.96 1.21 -9 11 0 31.97 1.43 -8 -10 2 9.67 1.38 -8 6 -5 1.71 1.20 -8 10 -1 7.13 1.27 -7 -11 7 1.70 1.35 -7 1 -6 53.19 1.67 -7 5 -5 116.20 1.48 -6 -10 5 81.98 1.40 -6 -8 0 19.81 1.30 -6 4 -5 158.12 1.57 -5 9 0 15.21 1.25 -3 -7 2 73.79 1.41 -2 -8 9 52.04 1.29 -2 -8 10 31.47 1.27 -1 -7 8 21.77 1.29 -1 -7 9 -0.23 1.30 -1 -7 10 28.64 1.35 -1 -5 2 49.00 1.61 -1 -5 16 0.83 1.50 0 -4 15 35.43 1.48 0 -2 17 13.69 1.45 0 4 1 167.90 2.15 1 -3 4 7.31 1.58 2 -2 8 13.23 1.26 2 -2 9 224.07 1.78 2 -2 10 38.39 1.56 -15 -3 -7 27.00 2.11 -12 6 -6 53.34 1.47 -11 3 -7 9.97 1.38 -10 8 -4 2.27 1.26 -7 -11 6 9.92 1.56 -7 11 2 2.71 1.38 -6 -10 4 2.64 1.44 -6 -2 -5 88.53 2.40 -6 8 -2 47.29 1.30 -6 10 1 10.48 1.29 -5 -9 3 177.83 1.72 -5 11 5 24.48 1.51 -4 -8 2 34.80 1.53 -4 -6 -1 151.79 1.95 -3 -9 9 27.39 1.38 -3 -9 10 10.18 1.37 -3 -9 11 6.47 1.28 -3 -5 -1 37.78 1.87 -3 9 3 2.53 1.26 -2 -8 7 1.79 1.30 -2 -8 8 7.76 1.22 -2 -8 11 9.81 1.25 -2 -8 12 4.70 1.32 -1 -7 7 5.06 1.30 -1 -7 11 5.34 1.27 -1 -7 12 42.87 1.36 -1 3 -1 41.27 1.29 -1 7 3 6.15 1.46 0 -6 8 70.98 1.40 0 -6 9 -0.18 1.26 0 -6 10 8.32 1.28 0 -6 11 12.47 1.21 1 -3 14 -0.16 1.38 1 1 16 64.16 1.78 1 5 5 16.73 1.81 2 -2 7 308.54 2.10 2 -2 11 60.31 1.61 2 0 13 -1.12 1.40 -14 4 -7 3.16 1.43 -14 6 -6 52.19 1.64 -11 -9 -2 2.08 1.65 -11 -1 -7 -0.12 1.52 -11 7 -5 2.40 1.37 -10 -10 0 33.93 1.67 -9 -11 3 -0.54 1.45 -9 -9 -1 36.69 1.65 -8 8 -3 161.39 1.51 -5 7 -2 0.93 1.24 -4 2 -4 9.40 1.63 -4 6 -2 92.74 1.36 -4 8 0 77.38 1.31 -4 10 4 -2.30 1.32 -3 -9 7 21.76 1.32 -3 -9 8 1.61 1.19 -3 -9 12 0.84 1.42 -3 3 -3 92.38 1.79 -3 5 -2 79.22 1.25 -3 7 0 148.62 1.54 -2 -8 6 21.88 1.31 -2 -8 13 6.24 1.51 -2 -2 -2 0.24 2.59 -2 6 0 138.78 1.60 -2 8 3 61.01 1.38 -1 -7 6 89.95 1.47 -1 -7 13 7.69 1.48 0 -6 7 -2.37 1.20 0 -6 12 21.48 1.42 0 -4 16 0.09 1.39 1 -1 16 62.08 1.69 2 -2 6 93.04 1.75 2 2 13 1.85 1.71 -15 -5 -6 26.07 3.07 -13 3 -7 48.68 1.68 -11 1 -7 0.42 1.60 -11 5 -6 18.83 1.31 -11 9 -3 35.73 1.26 -9 7 -4 4.98 1.19 -9 9 -2 49.75 1.29 -9 11 1 29.86 1.53 -8 2 -6 14.26 1.49 -8 10 0 -1.36 1.19 -7 -11 5 23.23 1.51 -7 9 -1 18.78 1.27 -5 -7 -1 42.69 1.64 -5 11 6 6.89 1.38 -4 -10 8 0.35 1.42 -4 -10 9 27.30 1.44 -4 -10 10 1.57 1.33 -4 -10 11 15.52 1.46 -3 -9 6 1.00 1.20 -1 -7 14 15.69 1.40 0 -6 6 56.20 1.35 0 -6 13 2.99 1.43 0 6 4 -0.20 1.59 1 -5 8 96.13 1.50 1 -5 9 100.40 1.52 1 -5 10 90.61 1.46 1 -5 11 5.38 1.25 1 -3 15 56.41 1.47 1 -1 2 247.78 2.98 2 -2 12 44.70 1.40 -15 3 -7 28.73 1.76 -13 7 -5 1.97 1.38 -12 2 -7 9.16 1.38 -12 8 -4 2.28 1.24 -10 -8 -3 7.71 1.78 -10 4 -6 14.28 1.29 -10 6 -5 76.15 1.40 -10 10 -1 131.56 1.54 -9 3 -6 0.07 1.53 -8 -10 1 18.91 1.38 -8 -8 -2 0.25 1.48 -7 -9 0 2.98 1.36 -7 7 -3 24.11 1.21 -7 11 3 16.86 1.38 -6 -10 3 47.82 1.42 -6 2 -5 92.45 1.75 -6 10 2 -2.66 1.31 -5 -9 2 9.26 1.34 -5 9 1 7.68 1.18 -5 11 7 19.88 1.56 -4 -10 7 45.93 1.48 -4 0 -4 397.50 3.11 -4 10 5 30.29 1.45 -3 -7 1 52.96 1.36 -3 9 4 20.70 1.33 -2 -8 5 12.68 1.28 -2 -6 1 1.51 1.33 -2 -4 -1 215.48 2.56 -1 -7 5 38.97 1.33 0 -6 5 1.08 1.25 0 -6 14 32.97 1.59 0 -4 2 54.11 1.70 1 -5 7 23.08 1.25 1 -5 12 24.26 1.38 1 3 16 3.56 2.04 2 -2 13 1.70 1.52 2 0 14 23.13 1.55 -14 2 -7 7.76 1.67 -13 5 -6 18.53 1.36 -12 0 -7 1.13 1.51 -9 -11 2 4.36 1.44 -9 5 -5 18.14 1.20 -8 -6 -4 169.75 2.88 -8 0 -6 127.88 1.92 -8 6 -4 174.77 1.55 -7 -11 4 1.74 1.41 -6 6 -3 30.57 1.29 -6 8 -1 28.34 1.24 -5 -11 8 2.98 1.33 -5 -5 -3 33.94 1.85 -5 5 -3 33.71 1.31 -5 11 8 0.91 1.67 -4 -10 6 -0.28 1.34 -4 -8 1 -0.02 1.49 -4 4 -3 41.49 1.58 -4 8 1 -1.85 1.40 -3 -9 5 18.02 1.31 -2 8 4 7.98 1.30 -1 5 1 29.07 1.62 -1 7 4 133.20 1.79 1 -5 6 1.51 1.29 1 -5 13 1.97 1.30 1 -3 3 11.73 1.17 1 -3 16 3.77 1.53 1 -1 17 5.16 1.60 1 1 17 6.49 1.62 2 -2 5 20.81 1.73 -15 5 -6 21.63 1.48 -13 -1 -7 0.88 1.54 -13 1 -7 3.03 1.57 -12 6 -5 20.41 1.30 -11 9 -2 2.23 1.15 -10 8 -3 3.74 1.18 -9 11 2 4.98 1.43 -8 4 -5 174.71 1.62 -8 8 -2 0.35 1.25 -7 3 -5 17.90 1.25 -7 5 -4 19.55 1.25 -7 9 0 3.04 1.18 -7 11 4 0.29 1.42 -6 -8 -1 26.91 1.55 -6 -6 -3 31.89 1.85 -5 -11 7 21.03 1.43 -5 3 -4 35.67 1.43 -4 10 6 1.90 1.36 -3 9 5 19.90 1.54 -2 -8 4 8.09 1.33 -2 2 -2 -0.25 1.63 -2 4 -1 217.07 2.07 -1 -7 4 137.94 1.59 -1 -5 1 29.82 1.67 0 -6 15 2.05 1.44 2 -4 8 13.39 1.23 2 -4 9 92.16 1.49 2 -4 10 5.26 1.32 2 -2 14 30.11 1.57 2 0 4 349.18 2.92 2 2 14 30.68 1.82 -16 0 -7 1.25 1.63 -15 -1 -7 2.78 1.58 -15 1 -7 -0.39 1.67 -14 0 -7 0.72 1.56 -12 4 -6 12.77 1.31 -11 7 -4 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15 55.53 1.74 3 -1 15 1.37 1.34 3 1 14 85.73 2.01 -16 0 -6 152.30 1.82 -15 5 -4 13.96 1.44 -14 0 -6 87.77 1.86 -14 8 -1 9.65 1.26 -13 3 -5 3.80 1.46 -12 -2 -6 19.03 1.76 -12 6 -3 36.17 1.35 -11 9 1 39.81 1.36 -10 2 -5 68.95 1.76 -10 4 -4 148.97 1.54 -9 5 -3 3.38 1.19 -8 10 5 8.83 1.50 -6 -12 3 10.78 1.46 -6 8 2 5.93 1.30 -5 -11 2 35.52 1.50 -4 -8 -1 12.80 1.53 -3 -9 1 166.96 1.68 -3 -7 -1 10.08 1.31 -2 -10 4 2.22 1.27 -2 6 3 11.18 1.58 -2 8 13 10.08 1.92 -1 -7 1 -0.82 1.28 -1 7 8 20.30 1.83 -1 7 14 19.00 2.42 0 -10 10 3.64 1.33 0 2 1 50.37 2.75 0 4 3 11.46 1.95 1 -7 4 27.99 1.31 1 -5 2 183.06 1.97 1 5 8 92.75 2.62 2 0 3 0.24 1.96 3 -5 13 6.90 1.36 -16 -2 -6 45.20 1.94 -16 6 -3 4.30 1.45 -15 -1 -6 50.96 1.74 -15 3 -5 48.67 1.57 -15 7 -2 12.35 1.48 -14 6 -3 4.70 1.42 -13 -1 -6 125.26 1.94 -13 7 -2 51.44 1.33 -10 8 0 42.52 1.38 -9 7 -1 3.07 1.22 -9 9 2 -2.55 1.23 -8 0 -5 -1.09 1.57 -8 8 1 -0.19 1.29 -7 -9 -2 6.48 1.52 -7 7 0 84.90 1.42 -6 10 8 1.21 1.37 -5 5 -1 25.62 1.43 -5 9 6 9.32 1.62 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164.22 1.85 -1 -11 6 21.28 1.46 -1 7 10 31.44 1.90 -1 7 11 4.74 2.04 -1 7 12 43.57 2.18 0 -10 6 88.08 1.52 1 -9 6 5.11 1.34 1 -7 3 11.91 1.28 2 -8 7 -2.95 1.31 3 -7 9 1.79 1.36 3 -7 10 10.95 1.36 3 -7 11 8.92 1.38 3 -7 12 15.81 1.50 3 -7 13 0.86 1.58 4 -4 9 105.63 1.61 4 -4 12 0.14 1.29 4 -2 13 51.08 1.50 4 0 11 1.34 1.47 -17 1 -5 14.76 1.63 -16 6 -2 -1.70 1.32 -15 5 -3 -0.97 1.45 -15 7 -1 -1.87 1.29 -13 5 -3 50.68 1.41 -13 7 -1 25.91 1.37 -13 9 2 -0.92 1.37 -12 6 -2 11.75 1.34 -11 1 -5 2.66 1.53 -10 8 1 31.12 1.31 -9 7 0 14.84 1.33 -8 -10 -2 20.80 1.73 -8 2 -4 182.34 1.71 -8 8 2 1.65 1.30 -8 10 7 8.62 1.43 -7 7 1 1.51 1.18 -7 9 5 204.26 1.70 -6 4 -2 4.63 1.36 -5 9 8 3.51 1.59 -4 8 6 0.55 1.52 -3 -9 0 25.82 1.42 -2 -12 6 17.21 1.63 -2 -10 2 3.94 1.48 -1 -9 2 4.12 1.39 -1 -7 0 187.95 1.83 -1 -5 -1 75.67 1.88 0 6 9 1.98 1.90 0 6 13 2.25 2.64 1 5 9 94.69 2.81 2 -8 6 18.95 1.38 3 -7 8 113.77 1.56 3 -5 5 43.40 1.31 3 -3 4 0.51 1.73 4 -4 8 58.52 1.44 4 -4 13 1.87 1.43 4 -2 7 101.55 1.77 4 -2 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3.18 1.37 -1 -1 9 91.95 1.49 0 -2 13 1.52 1.12 1 -1 12 65.21 1.36 2 -8 -13 9.30 1.66 2 -6 -12 72.00 1.64 4 -2 -10 2.27 1.33 8 0 -10 202.55 1.52 9 -1 -12 5.21 1.16 10 0 -11 -1.59 1.16 10 2 -7 24.47 1.14 11 -3 -15 31.75 1.41 11 3 -4 10.69 1.13 12 2 -8 119.04 1.28 13 3 -5 25.20 1.19 15 1 -11 24.86 1.21 16 2 -9 0.19 1.12 17 1 -11 1.46 1.27 17 3 -6 0.70 1.38 18 2 -9 28.05 1.31 19 3 -5 5.67 1.28 -7 -9 0 3.46 1.43 -7 -9 10 -0.84 1.23 -7 -7 3 -1.69 1.18 -7 -7 6 147.34 1.55 -7 -7 7 74.90 1.25 -6 -6 0 65.07 1.39 -6 -6 9 62.89 1.26 -5 -5 10 12.02 1.10 -2 -2 10 29.47 1.14 -1 -3 -6 55.81 2.18 0 0 7 -0.53 1.16 1 -3 15 58.30 1.47 5 -3 -12 29.92 1.24 7 -1 -11 67.92 1.30 7 3 2 176.51 2.11 7 3 3 52.35 1.81 9 1 -9 16.87 1.09 11 -1 -13 4.34 1.22 11 1 -10 74.84 1.31 12 0 -12 37.27 1.26 13 3 8 1.50 2.46 14 2 -9 1.21 1.04 15 3 -6 31.11 1.24 16 0 -13 2.02 1.37 -7 -9 9 10.04 1.30 -7 -7 4 4.81 1.16 -7 -7 5 70.21 1.31 -6 -10 -3 8.78 1.56 -6 -8 11 7.74 1.12 -5 -5 -1 25.28 1.48 -4 -6 13 7.12 1.22 -4 -4 10 1.93 1.07 -3 -9 -8 0.40 2.56 -3 -3 10 6.77 1.15 -1 -3 13 16.12 1.20 3 -3 16 2.07 1.43 4 0 -7 -0.88 1.31 6 -6 -15 7.88 1.28 7 -5 -15 48.63 1.49 7 3 1 548.87 2.91 8 -2 -13 38.21 1.26 8 0 14 22.86 1.68 8 2 -6 22.66 1.24 9 3 -3 3.19 1.09 10 -2 -14 2.89 1.21 11 3 -5 53.80 1.28 13 -1 -14 14.39 1.35 13 1 -11 21.55 1.23 13 3 -6 11.09 1.16 14 0 -13 1.73 1.12 14 4 0 -1.55 1.39 14 4 1 40.71 1.52 16 4 0 4.99 1.36 16 4 1 61.41 1.59 -7 -11 0 17.11 1.59 -7 -9 1 7.95 1.42 -7 -9 8 6.12 1.20 -6 -8 -2 43.36 1.49 -6 -6 1 20.30 1.34 -6 -6 8 125.02 1.34 -5 -7 12 48.69 1.15 -5 -5 9 17.82 1.14 -3 -5 13 16.28 1.21 -2 -6 15 2.73 1.31 -2 -4 13 11.86 1.17 -2 -2 -2 0.28 2.54 -2 -2 9 61.78 1.38 -1 -5 15 23.22 1.43 0 -4 15 35.37 1.33 2 -2 14 31.49 1.18 3 -1 -8 0.78 1.38 3 1 -3 9.56 1.16 4 0 12 14.46 1.47 4 2 0 71.09 1.75 5 -5 -14 19.74 1.48 5 1 -6 14.61 1.42 6 -2 -12 7.09 1.31 6 0 -9 -1.11 1.08 6 2 -4 -1.56 1.39 7 1 -8 148.72 1.43 7 3 0 12.96 1.54 7 3 4 39.94 1.91 8 -4 -15 18.44 1.33 12 -2 -15 4.97 1.34 14 4 -1 2.19 1.20 14 4 2 11.80 1.41 15 3 -7 5.33 1.24 16 2 -10 1.75 1.20 16 4 -2 -0.63 1.36 16 4 -1 3.20 1.27 16 4 2 0.07 1.46 17 3 -7 48.18 1.31 18 4 -1 4.42 1.57 18 4 0 24.80 1.63 -7 -9 7 12.38 1.18 -6 -8 10 16.88 1.21 -6 -6 7 6.79 1.12 -4 -6 12 90.77 1.43 -4 -4 9 39.20 1.20 -1 -1 8 9.26 1.17 0 -2 -6 10.51 1.60 0 -2 12 84.15 1.34 0 0 6 161.16 1.82 1 -7 -12 42.03 1.75 2 -4 16 19.01 1.52 2 0 10 47.84 1.23 3 -1 13 40.80 1.31 4 -6 -14 20.79 1.49 4 -2 15 17.33 1.49 5 -1 -10 18.60 1.15 6 -4 -14 10.31 1.26 6 0 13 -0.47 1.45 6 2 8 6.82 1.96 9 3 -4 6.56 1.07 10 2 -8 1.40 1.15 12 2 -9 22.38 1.11 12 4 0 1.34 1.29 12 4 1 144.50 1.72 14 2 -10 0.74 1.08 14 4 -2 1.25 1.12 14 4 3 30.38 1.48 15 1 -12 4.05 1.22 16 4 -3 44.63 1.46 16 4 3 75.05 1.78 18 4 -2 46.80 1.49 18 4 1 16.07 1.44 -7 -11 1 17.43 1.36 -7 -11 7 1.97 1.38 -7 -9 2 14.20 1.22 -7 -9 3 0.33 1.30 -7 -9 6 14.63 1.24 -6 -6 2 28.50 1.17 -6 -6 6 112.30 1.39 -5 -9 12 3.08 1.12 -5 -7 11 8.62 1.17 -5 -5 8 133.82 1.36 -4 -8 -6 3.09 1.75 -3 -7 14 40.00 1.39 -3 -3 9 25.86 1.12 1 -1 11 30.34 1.12 2 -4 -11 69.23 1.54 3 1 8 0.71 1.34 5 -1 14 27.62 1.48 7 -3 -14 0.08 1.39 7 3 -1 4.93 1.27 8 0 -11 1.30 1.16 9 -3 -15 -0.15 1.32 9 -1 -13 38.19 1.29 10 0 -12 28.43 1.12 11 -1 -14 0.23 1.19 11 1 -11 16.33 1.22 11 3 -6 8.73 1.17 12 0 -13 -1.35 1.23 12 4 -1 37.93 1.41 12 4 2 40.35 1.50 13 3 -7 0.45 1.07 14 4 -3 13.76 1.23 15 3 -8 6.31 1.10 17 3 -8 10.06 1.34 18 4 -3 17.42 1.37 -7 -11 2 3.95 1.29 -7 -11 3 14.47 1.55 -7 -11 4 5.59 1.39 -7 -11 5 21.71 1.45 -7 -11 6 7.62 1.35 -7 -9 4 3.43 1.19 -7 -9 5 201.57 1.55 -6 -12 -2 4.95 1.57 -6 -10 10 1.23 1.34 -6 -8 -1 29.13 1.40 -6 -8 9 25.69 1.21 -6 -6 3 11.54 1.15 -6 -6 4 13.53 1.16 -6 -6 5 48.52 1.21 -5 -5 0 254.14 1.95 -5 -5 7 16.13 1.10 -4 -8 13 2.62 1.27 -4 -4 8 8.26 1.08 -3 -5 12 8.05 1.14 -2 -6 14 31.31 1.26 -2 -4 12 5.95 1.16 -2 -2 8 13.18 1.15 -1 -7 -10 0.72 2.26 -1 -3 12 1.99 1.18 1 -3 -9 20.64 1.41 1 -3 14 0.58 1.24 2 0 -5 -0.46 1.42 3 -3 -11 44.34 1.28 4 2 -1 80.61 2.00 5 1 10 38.22 1.69 7 -1 -12 3.77 1.35 8 2 -7 78.86 1.33 9 1 -10 61.04 1.23 12 4 -2 5.88 1.18 12 4 3 11.97 1.46 13 -1 -15 3.55 1.48 13 1 -12 24.44 1.26 14 0 -14 48.73 1.46 14 4 4 2.72 1.50 16 2 -11 24.87 1.32 16 4 -4 8.21 1.25 16 4 4 6.56 1.85 18 4 -4 3.03 1.30 -6 -10 -2 2.37 1.25 -6 -10 9 0.28 1.20 -6 -8 8 18.82 1.21 -5 -7 -3 12.74 1.31 -5 -7 10 19.69 1.17 -4 -6 11 13.34 1.16 -4 -4 -1 140.97 2.06 -3 -11 -8 17.96 2.13 -3 -3 8 61.59 1.24 -1 -5 14 3.40 1.23 -1 -1 7 131.29 1.66 0 -4 -9 280.00 2.60 0 -4 14 31.10 1.23 0 0 5 -0.08 1.20 1 -5 -11 43.63 1.69 3 -7 -14 39.65 1.78 3 -3 15 55.84 1.44 4 -4 -13 24.57 1.54 4 -2 -11 34.63 1.44 6 2 -5 22.49 1.44 7 3 -2 147.04 1.64 8 -2 -14 3.72 1.35 9 1 12 69.88 2.17 9 3 -5 45.00 1.23 10 -2 -15 5.50 1.30 10 2 -9 28.51 1.13 12 2 -10 3.10 1.16 13 3 -8 0.35 1.11 14 4 -4 8.09 1.19 15 1 -13 7.74 1.30 16 4 -5 34.05 1.24 17 3 -9 28.94 1.43 18 4 -5 30.85 1.43 -6 -12 -1 6.51 1.58 -5 -9 11 18.74 1.13 -5 -5 1 0.96 1.17 -5 -5 6 569.83 2.13 -4 -8 12 55.98 1.20 -4 -4 7 27.18 1.20 -3 -7 -7 2.53 2.30 -3 -7 13 7.11 1.29 0 -2 11 2.38 1.11 1 -1 -6 0.74 1.64 2 -2 -9 61.40 1.44 2 -2 13 0.07 1.09 3 -5 -13 15.72 1.44 3 1 -4 14.76 1.54 4 0 -8 90.68 1.41 5 -3 -13 33.61 1.31 5 1 -7 15.68 1.31 6 0 -10 165.04 1.51 7 1 -9 5.64 1.12 11 3 -7 24.34 1.15 12 4 -3 55.67 1.32 12 4 4 10.81 1.59 14 2 -11 36.55 1.19 14 4 -5 27.50 1.30 15 3 -9 6.70 1.20 18 4 -6 1.40 1.47 -6 -10 -1 0.75 1.45 -6 -10 8 0.94 1.27 -6 -8 0 19.62 1.23 -6 -8 7 3.31 1.06 -5 -11 -4 0.57 1.62 -5 -9 -4 12.43 1.31 -5 -7 9 6.33 1.10 -5 -5 2 169.29 1.66 -5 -5 4 28.82 1.15 -5 -5 5 376.13 1.90 -4 -6 10 6.09 1.07 -3 -5 11 27.83 1.11 -3 -3 7 109.76 1.47 -2 -4 11 68.29 1.21 -2 -2 7 40.97 1.37 -1 -3 11 130.11 1.39 0 -6 15 0.56 1.33 1 -1 10 0.47 1.16 2 -4 15 18.52 1.33 2 0 9 0.60 1.36 3 -1 12 -0.33 1.24 4 0 11 -0.74 1.27 6 -2 -13 19.12 1.34 6 -2 15 52.61 1.59 7 -5 -16 -0.56 1.38 7 1 11 0.51 1.56 8 -4 -16 -0.34 1.56 10 0 -13 -1.04 1.23 10 4 0 16.48 1.34 10 4 1 336.97 2.21 11 1 -12 24.84 1.26 12 0 -14 6.09 1.30 12 4 -4 8.72 1.21 13 1 -13 2.88 1.14 14 4 5 2.59 1.80 16 2 -12 -0.11 1.25 16 4 -6 40.58 1.32 16 4 5 20.08 1.89 17 3 -10 0.62 1.22 -6 -12 0 58.39 1.55 -6 -10 7 25.65 1.40 -6 -8 1 24.88 1.43 -6 -8 5 3.00 1.26 -6 -8 6 21.51 1.14 -5 -9 10 14.36 1.15 -5 -5 3 37.95 1.28 -4 -4 6 502.77 2.16 -2 -6 13 2.16 1.12 -1 -1 6 1.98 1.42 0 0 4 20.49 1.41 1 -5 15 5.01 1.33 1 -3 13 6.92 1.12 3 -1 -9 0.69 1.12 4 -2 14 8.04 1.18 4 2 -2 564.60 2.91 5 -1 -11 4.97 1.15 6 2 -6 82.08 1.45 7 3 -3 167.36 1.62 8 0 -12 64.23 1.29 8 2 -8 19.74 0.85 9 -3 -16 0.30 1.40 9 -1 -14 29.92 1.25 9 1 -11 63.27 1.25 9 3 -6 38.69 1.18 10 2 10 27.38 2.65 10 4 -1 239.09 1.75 10 4 2 37.24 1.48 11 -1 -15 0.17 1.32 12 2 -11 67.58 1.29 13 3 -9 3.81 1.16 14 4 -6 1.48 1.17 16 4 -7 32.18 1.41 18 4 -7 25.08 1.41 -6 -12 1 2.80 1.36 -6 -12 2 9.00 1.50 -6 -12 3 12.00 1.49 -6 -12 4 10.83 1.49 -6 -10 0 1.70 1.23 -6 -10 6 3.75 1.29 -6 -8 2 4.47 1.22 -6 -8 3 3.76 1.22 -6 -8 4 29.24 1.25 -5 -9 9 22.44 1.16 -5 -7 8 30.74 1.18 -4 -10 -6 0.14 1.48 -4 -8 11 14.98 1.20 -4 -4 0 0.38 1.32 -3 -7 12 51.26 1.27 -3 -5 10 28.16 1.06 -1 -5 13 0.99 1.10 0 -4 13 30.89 1.24 2 -6 -13 0.29 1.58 5 -5 -15 6.41 1.47 5 -1 13 104.51 1.70 6 -4 -15 72.96 1.49 7 -3 -15 41.84 1.56 7 -1 14 30.62 1.56 7 3 5 16.35 2.16 8 0 13 1.30 1.52 10 2 -10 25.86 1.16 10 4 -2 40.65 1.21 11 3 -8 -1.22 1.00 12 4 -5 8.60 1.17 14 2 -12 0.38 1.23 15 3 -10 8.62 1.10 -6 -10 1 10.12 1.30 -6 -10 4 5.90 1.33 -6 -10 5 84.04 1.41 -5 -7 -2 1.39 1.08 -4 -10 11 16.43 1.26 -4 -6 9 0.66 1.15 -3 -3 6 15.49 1.01 -2 -2 6 55.57 1.53 -1 -7 14 19.31 1.35 0 -2 10 3.27 1.02 3 -3 14 0.13 1.35 3 1 7 43.25 1.67 6 0 12 115.31 1.76 7 -1 -13 24.29 1.25 7 1 -10 66.45 1.29 7 3 -4 45.84 1.32 10 -2 -16 -2.36 1.36 10 4 -3 76.00 1.26 10 4 3 93.73 1.73 14 4 -7 -0.85 1.21 16 4 -8 3.95 1.45 -6 -10 2 -1.64 1.27 -6 -10 3 49.01 1.35 -5 -11 -3 18.52 1.50 -5 -11 8 2.63 1.38 -5 -9 -3 128.72 1.83 -5 -9 8 4.09 1.20 -5 -7 7 9.74 0.85 -4 -8 10 23.06 1.19 -4 -4 1 47.67 1.58 -4 -4 3 259.73 1.95 -4 -4 4 87.15 1.55 -3 -9 12 1.21 1.18 -3 -3 -1 67.09 1.84 -2 -8 13 8.19 1.30 -2 -6 12 73.64 1.28 -2 -4 10 22.10 1.15 -1 -3 10 12.59 1.10 -1 -1 5 0.09 1.37 0 -6 -11 12.35 1.87 0 -6 14 32.61 1.38 0 0 3 -0.19 1.89 2 -2 12 42.71 1.20 2 0 -6 66.39 1.66 3 -3 -12 0.31 1.31 3 1 -5 104.23 1.77 4 -6 -15 2.00 1.60 4 0 -9 0.54 1.26 4 2 -3 2.38 1.46 5 -3 15 4.39 1.27 5 1 -8 158.47 1.56 6 0 -11 0.21 1.15 8 -2 -15 4.84 1.33 8 2 -9 42.44 1.20 9 3 -7 92.48 1.32 10 0 -14 117.47 1.53 11 1 -13 1.49 1.19 11 1 12 19.85 2.04 11 3 -9 58.77 1.21 12 0 -15 -1.02 1.34 12 4 -6 1.00 1.12 12 4 5 2.27 1.74 13 1 -14 14.75 1.38 13 3 -10 0.30 1.18 15 3 -11 54.47 1.33 -5 -7 6 -1.09 1.10 -4 -10 10 0.25 1.23 -4 -6 8 25.73 1.16 -4 -4 2 0.19 1.44 -3 -7 11 11.96 1.09 -3 -5 9 32.75 1.15 -3 -3 5 366.52 1.90 -2 -2 5 132.97 1.75 -1 -5 12 59.08 1.29 1 -5 14 42.92 1.31 1 -1 9 116.31 1.52 2 -4 14 15.46 1.30 4 -2 -12 65.58 1.32 6 2 -7 260.20 1.75 9 1 -12 6.27 1.17 10 2 -11 11.88 1.12 10 4 -4 1.86 1.02 11 -1 -16 -0.52 1.48 12 2 -12 58.76 1.23 14 2 -13 41.13 1.34 14 4 -8 2.00 1.17 15 5 -2 49.31 1.55 15 5 -1 7.66 1.42 16 4 -9 36.76 1.47 17 5 -3 -0.07 1.33 17 5 -2 20.26 1.41 17 5 -1 13.39 1.37 17 5 0 30.86 1.58 -5 -11 -2 1.02 1.48 -5 -11 7 19.10 1.26 -5 -9 7 40.38 1.24 -5 -7 -1 43.87 1.28 -5 -7 5 55.59 1.25 -4 -8 9 2.05 1.10 -3 -9 11 4.23 1.12 -3 -3 4 161.86 1.80 -1 -7 13 8.94 1.34 0 -4 12 35.30 1.26 1 -3 12 190.43 1.59 2 -4 -12 4.98 1.32 2 0 8 3.42 1.30 3 -5 15 -1.10 1.29 3 -1 11 9.31 1.29 4 -4 -14 -0.07 1.43 4 -4 15 16.32 1.30 5 -3 -14 25.80 1.31 5 -1 -12 44.82 1.51 5 1 9 38.25 1.64 6 -2 -14 16.19 1.38 7 3 -5 133.52 1.47 8 0 -13 0.73 1.23 9 -1 -15 0.46 1.23 10 4 -5 100.07 1.37 12 4 -7 11.21 1.09 15 5 -3 24.48 1.33 15 5 0 21.52 1.27 17 5 -4 5.22 1.32 17 5 1 7.04 1.51 -5 -11 6 5.52 1.32 -5 -9 -2 14.27 1.52 -5 -9 6 10.10 1.20 -5 -7 0 29.10 1.43 -5 -7 4 57.46 1.29 -4 -10 9 27.91 1.29 -4 -6 7 17.84 1.12 -3 -7 10 10.53 1.14 -3 -3 0 2.69 1.75 -2 -8 12 2.92 1.19 -2 -6 11 34.29 1.19 -2 -4 9 108.90 1.37 -1 -1 4 87.64 1.88 0 -2 -7 238.18 2.37 0 -2 9 125.88 1.50 0 0 2 226.67 3.36 1 -3 -10 12.52 1.34 2 -2 -10 28.58 1.24 4 -2 13 51.83 1.27 4 2 -4 157.58 1.85 6 -2 14 13.39 1.42 9 3 -8 5.48 1.08 11 3 -10 7.97 1.05 13 3 -11 92.70 1.30 14 4 -9 14.91 1.14 15 3 -12 0.06 1.28 15 5 -4 14.99 1.26 15 5 1 48.50 1.56 17 5 -5 8.86 1.31 -5 -11 5 20.98 1.35 -5 -7 1 11.25 1.15 -5 -7 2 34.34 1.16 -5 -7 3 59.24 1.25 -4 -8 8 2.77 1.05 -3 -5 8 167.96 1.44 -3 -3 2 448.24 2.64 -2 -2 4 87.43 1.43 -1 -3 9 21.68 1.14 0 -6 13 1.35 1.28 1 -1 -7 130.28 1.82 3 -1 -10 141.44 1.53 4 0 10 49.59 1.31 5 1 -9 0.26 1.12 7 -1 -14 50.38 1.30 7 1 -11 69.72 1.26 7 3 -6 1.98 1.14 8 2 -10 4.83 1.11 10 4 -6 -1.26 1.10 11 1 -14 1.19 1.31 12 0 -16 5.31 1.27 12 2 -13 -0.94 1.23 12 4 -8 10.78 1.14 13 1 -15 1.77 1.42 13 5 -3 61.81 1.31 13 5 -2 16.16 1.22 13 5 -1 0.70 1.21 14 2 -14 44.03 1.42 15 5 -5 19.63 1.19 16 4 -10 1.34 1.35 17 5 -6 93.47 1.57 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 78262 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.5000 0.42314(4) 0.2500 0.01431(13) Uani 1 2 d S T P . . O1 O 0.81584(9) 0.58588(16) 0.60841(11) 0.0381(4) Uani 1 1 d . . . . . O2 O 0.87434(9) 0.41117(17) 0.56489(12) 0.0424(4) Uani 1 1 d . . . . . N1 N 0.57214(9) 0.29333(15) 0.21239(11) 0.0181(3) Uani 1 1 d . . . . . N2 N 0.64907(9) 0.28393(16) 0.27300(11) 0.0190(3) Uani 1 1 d . . . . . N3 N 0.59332(9) 0.43307(15) 0.35233(10) 0.0154(3) Uani 1 1 d . . . . . N4 N 0.45926(9) 0.55165(15) 0.32473(11) 0.0170(3) Uani 1 1 d . . . . . N5 N 0.39094(10) 0.62288(16) 0.32150(12) 0.0224(4) Uani 1 1 d . . . . . N6 N 0.40496(10) 0.69839(17) 0.39508(12) 0.0274(4) Uani 1 1 d . . . . . N7 N 0.48229(10) 0.67724(17) 0.44761(12) 0.0245(4) Uani 1 1 d . . . . . C1 C 0.57288(12) 0.2062(2) 0.14773(14) 0.0248(4) Uani 1 1 d . . . . . H1 H 0.5277 0.1897 0.0966 0.030 Uiso 1 1 calc R . . . . C2 C 0.64993(14) 0.1418(2) 0.16542(15) 0.0322(5) Uani 1 1 d . . . . . H2 H 0.6663 0.0757 0.1289 0.039 Uiso 1 1 calc R . . . . C3 C 0.69678(12) 0.1922(2) 0.24489(15) 0.0273(5) Uani 1 1 d . . . . . H3 H 0.7520 0.1679 0.2748 0.033 Uiso 1 1 calc R . . . . C4 C 0.66169(11) 0.36335(17) 0.35141(13) 0.0158(4) Uani 1 1 d . . . . . C5 C 0.73481(11) 0.37433(18) 0.41846(13) 0.0193(4) Uani 1 1 d . . . . . H5 H 0.7823 0.3224 0.4175 0.023 Uiso 1 1 calc R . . . . C6 C 0.73543(11) 0.46511(18) 0.48741(13) 0.0192(4) Uani 1 1 d . . . . . C7 C 0.66505(11) 0.54004(19) 0.48887(14) 0.0205(4) Uani 1 1 d . . . . . H7 H 0.6658 0.6023 0.5359 0.025 Uiso 1 1 calc R . . . . C8 C 0.59433(11) 0.52098(18) 0.42001(13) 0.0169(4) Uani 1 1 d . . . . . C9 C 0.51370(11) 0.58665(18) 0.40255(13) 0.0176(4) Uani 1 1 d . . . . . C10 C 0.81596(12) 0.4820(2) 0.55746(14) 0.0241(4) Uani 1 1 d . . . . . C11 C 0.89360(16) 0.6138(3) 0.67338(19) 0.0471(7) Uani 1 1 d . . . . . H11A H 0.9396 0.6190 0.6394 0.071 Uiso 1 1 calc GR . . . . H11B H 0.9056 0.5466 0.7204 0.071 Uiso 1 1 calc GR . . . . H11C H 0.8883 0.6947 0.7043 0.071 Uiso 1 1 calc GR . . . . 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 Fe1 0.00908(18) 0.0169(2) 0.0156(2) 0.000 -0.00059(13) 0.000 O1 0.0286(8) 0.0384(9) 0.0385(9) -0.0141(8) -0.0141(7) 0.0019(7) O2 0.0231(8) 0.0478(11) 0.0463(10) -0.0160(8) -0.0161(7) 0.0116(7) N1 0.0132(7) 0.0220(8) 0.0167(8) -0.0007(7) -0.0025(6) 0.0001(6) N2 0.0117(7) 0.0237(9) 0.0197(8) -0.0022(7) -0.0013(6) 0.0038(6) N3 0.0121(7) 0.0160(8) 0.0173(7) 0.0014(6) 0.0013(6) 0.0007(6) N4 0.0114(7) 0.0198(8) 0.0189(8) 0.0023(6) 0.0012(6) 0.0014(6) N5 0.0151(8) 0.0259(9) 0.0257(9) 0.0017(7) 0.0030(6) 0.0069(6) N6 0.0225(8) 0.0310(10) 0.0279(9) -0.0015(8) 0.0030(7) 0.0095(7) N7 0.0209(8) 0.0272(9) 0.0246(9) -0.0042(7) 0.0026(7) 0.0070(7) C1 0.0234(10) 0.0291(11) 0.0196(9) -0.0061(8) -0.0007(8) 0.0025(8) C2 0.0313(11) 0.0385(13) 0.0254(11) -0.0105(10) 0.0021(9) 0.0138(10) C3 0.0197(9) 0.0332(12) 0.0280(11) -0.0042(9) 0.0026(8) 0.0117(9) C4 0.0128(8) 0.0160(9) 0.0173(9) 0.0007(7) 0.0004(7) -0.0003(7) C5 0.0150(9) 0.0207(9) 0.0206(10) 0.0027(8) 0.0001(7) 0.0020(7) C6 0.0155(9) 0.0216(10) 0.0183(9) 0.0028(8) -0.0018(7) -0.0016(7) C7 0.0183(9) 0.0225(10) 0.0188(9) -0.0018(8) -0.0004(7) 0.0003(7) C8 0.0143(8) 0.0189(9) 0.0170(9) 0.0008(7) 0.0021(7) 0.0011(7) C9 0.0148(8) 0.0198(9) 0.0168(8) 0.0012(8) 0.0004(7) 0.0010(7) C10 0.0199(9) 0.0274(11) 0.0215(10) 0.0007(8) -0.0045(8) -0.0017(8) C11 0.0382(13) 0.0500(16) 0.0421(14) -0.0130(12) -0.0173(11) -0.0086(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 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 1 0 0.0540 0 -1 0 0.0440 1 0 0 0.0910 -1 0 0 0.0500 0 0 1 0.1120 2 0 -1 0.1060 0 0 -1 0.1240 -2 0 1 0.0850 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 N1 Fe1 N1 90.80(9) . 2_655 N3 Fe1 N1 104.17(6) . 2_655 N3 Fe1 N1 80.36(6) 2_655 2_655 N3 Fe1 N1 80.36(6) . . N3 Fe1 N1 104.17(6) 2_655 . N3 Fe1 N3 173.68(10) . 2_655 N3 Fe1 N4 80.09(6) 2_655 2_655 N3 Fe1 N4 95.45(6) . 2_655 N3 Fe1 N4 80.09(6) . . N3 Fe1 N4 95.45(6) 2_655 . N4 Fe1 N1 92.33(6) . 2_655 N4 Fe1 N1 160.38(6) 2_655 2_655 N4 Fe1 N1 160.38(6) . . N4 Fe1 N1 92.33(6) 2_655 . N4 Fe1 N4 91.19(9) . 2_655 C10 O1 C11 115.84(18) . . N2 N1 Fe1 112.73(11) . . C1 N1 Fe1 141.64(13) . . C1 N1 N2 105.62(15) . . N1 N2 C4 116.33(14) . . C3 N2 N1 110.83(16) . . C3 N2 C4 132.76(16) . . C4 N3 Fe1 119.50(12) . . C4 N3 C8 120.01(16) . . C8 N3 Fe1 120.02(12) . . N5 N4 Fe1 138.74(13) . . N5 N4 C9 105.87(15) . . C9 N4 Fe1 115.35(12) . . N6 N5 N4 107.98(15) . . N5 N6 N7 110.37(15) . . C9 N7 N6 104.23(16) . . N1 C1 H1 124.9 . . N1 C1 C2 110.21(18) . . C2 C1 H1 124.9 . . C1 C2 H2 126.6 . . C3 C2 C1 106.83(18) . . C3 C2 H2 126.6 . . N2 C3 C2 106.50(17) . . N2 C3 H3 126.8 . . C2 C3 H3 126.8 . . N3 C4 N2 110.86(15) . . N3 C4 C5 122.86(17) . . C5 C4 N2 126.24(16) . . C4 C5 H5 121.6 . . C4 C5 C6 116.73(17) . . C6 C5 H5 121.6 . . C5 C6 C7 121.26(17) . . C5 C6 C10 116.97(17) . . C7 C6 C10 121.73(18) . . C6 C7 H7 121.0 . . C8 C7 C6 117.97(18) . . C8 C7 H7 121.0 . . N3 C8 C7 121.14(17) . . N3 C8 C9 108.83(16) . . C7 C8 C9 129.99(18) . . N4 C9 C8 115.43(16) . . N7 C9 N4 111.55(16) . . N7 C9 C8 133.01(17) . . O1 C10 C6 112.38(17) . . O2 C10 O1 124.03(18) . . O2 C10 C6 123.57(19) . . O1 C11 H11A 109.5 . . O1 C11 H11B 109.5 . . O1 C11 H11C 109.5 . . H11A C11 H11B 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 N1 1.9554(16) 2_655 Fe1 N1 1.9553(16) . Fe1 N3 1.9020(15) . Fe1 N3 1.9020(15) 2_655 Fe1 N4 1.9423(16) . Fe1 N4 1.9423(16) 2_655 O1 C10 1.327(3) . O1 C11 1.447(3) . O2 C10 1.196(3) . N1 N2 1.380(2) . N1 C1 1.321(3) . N2 C3 1.357(2) . N2 C4 1.401(2) . N3 C4 1.335(2) . N3 C8 1.355(2) . N4 N5 1.334(2) . N4 C9 1.342(2) . N5 N6 1.321(2) . N6 N7 1.350(2) . N7 C9 1.322(2) . C1 H1 0.9500 . C1 C2 1.402(3) . C2 H2 0.9500 . C2 C3 1.360(3) . C3 H3 0.9500 . C4 C5 1.381(3) . C5 H5 0.9500 . C5 C6 1.390(3) . C6 C7 1.395(3) . C6 C10 1.498(3) . C7 H7 0.9500 . C7 C8 1.378(3) . C8 C9 1.458(2) . C11 H11A 0.9800 . C11 H11B 0.9800 . C11 H11C 0.9800 . 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 N1 N2 C3 179.43(13) . . . . Fe1 N1 N2 C4 2.21(19) . . . . Fe1 N1 C1 C2 -179.08(17) . . . . Fe1 N3 C4 N2 -4.3(2) . . . . Fe1 N3 C4 C5 173.56(14) . . . . Fe1 N3 C8 C7 -172.34(14) . . . . Fe1 N3 C8 C9 5.5(2) . . . . Fe1 N4 N5 N6 -177.15(15) . . . . Fe1 N4 C9 N7 177.85(13) . . . . Fe1 N4 C9 C8 -1.2(2) . . . . N1 N2 C3 C2 -0.1(2) . . . . N1 N2 C4 N3 1.2(2) . . . . N1 N2 C4 C5 -176.64(17) . . . . N1 C1 C2 C3 0.7(3) . . . . N2 N1 C1 C2 -0.7(2) . . . . N2 C4 C5 C6 175.97(18) . . . . N3 C4 C5 C6 -1.6(3) . . . . N3 C8 C9 N4 -2.5(2) . . . . N3 C8 C9 N7 178.6(2) . . . . N4 N5 N6 N7 -0.3(2) . . . . N5 N4 C9 N7 -0.4(2) . . . . N5 N4 C9 C8 -179.44(15) . . . . N5 N6 N7 C9 0.1(2) . . . . N6 N7 C9 N4 0.2(2) . . . . N6 N7 C9 C8 179.0(2) . . . . C1 N1 N2 C3 0.5(2) . . . . C1 N1 N2 C4 -176.69(16) . . . . C1 C2 C3 N2 -0.3(3) . . . . C3 N2 C4 N3 -175.3(2) . . . . C3 N2 C4 C5 6.9(3) . . . . C4 N2 C3 C2 176.5(2) . . . . C4 N3 C8 C7 -0.2(3) . . . . C4 N3 C8 C9 177.65(16) . . . . C4 C5 C6 C7 0.7(3) . . . . C4 C5 C6 C10 -176.98(17) . . . . C5 C6 C7 C8 0.4(3) . . . . C5 C6 C10 O1 167.55(18) . . . . C5 C6 C10 O2 -10.8(3) . . . . C6 C7 C8 N3 -0.6(3) . . . . C6 C7 C8 C9 -177.99(18) . . . . C7 C6 C10 O1 -10.1(3) . . . . C7 C6 C10 O2 171.5(2) . . . . C7 C8 C9 N4 175.05(19) . . . . C7 C8 C9 N7 -3.8(4) . . . . C8 N3 C4 N2 -176.52(15) . . . . C8 N3 C4 C5 1.4(3) . . . . C9 N4 N5 N6 0.4(2) . . . . C10 C6 C7 C8 177.93(17) . . . . C11 O1 C10 O2 2.5(3) . . . . C11 O1 C10 C6 -175.9(2) . . . .