#------------------------------------------------------------------------------ #$Date: 2024-10-29 01:07:29 +0200 (Tue, 29 Oct 2024) $ #$Revision: 295655 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572958.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_1572958 loop_ _publ_author_name 'Rado\'n, Mariusz' 'Drabik, Gabriela' 'Hodorowicz, Maciej' 'Szklarzewicz, Janusz' _publ_section_title ; Performance of Quantum Chemistry Methods for Benchmark Set of Spin--State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17) ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC05471G _journal_year 2024 _chemical_formula_sum 'C6 H26 Cl2 Mn N6 O' _chemical_formula_weight 324.17 _space_group_crystal_system orthorhombic _space_group_IT_number 60 _space_group_name_Hall '-P 2n 2ab' _space_group_name_H-M_alt 'P b c n' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2023-04-28 deposited with the CCDC. 2024-10-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.9372(2) _cell_length_b 14.3092(2) _cell_length_c 8.86370(10) _cell_measurement_reflns_used 29388 _cell_measurement_temperature 250(2) _cell_measurement_theta_max 30.4540 _cell_measurement_theta_min 2.2090 _cell_volume 1514.02(4) _computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 250.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.944 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0371 _diffrn_reflns_av_unetI/netI 0.0114 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.944 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 62494 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.944 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.729 _diffrn_reflns_theta_min 2.222 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.218 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.71535 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.422 _exptl_crystal_description prism _exptl_crystal_F_000 684 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.256 _refine_diff_density_min -0.343 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 78 _refine_ls_number_reflns 2233 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0303 _refine_ls_R_factor_gt 0.0238 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.2180P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0632 _refine_ls_wR_factor_ref 0.0658 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1895 _reflns_number_total 2233 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05471g4.cif _cod_data_source_block shelx _cod_database_code 1572958 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.838 _shelx_estimated_absorpt_t_max 0.888 _shelx_res_file ; TITL exp_2124mariuszmn_en_cl_250kfullsphere_a.res in Pbcn shelx.res created by SHELXL-2018/3 at 12:09:24 on 28-Apr-2023 CELL 0.71073 11.9372 14.3092 8.8637 90.000 90.000 90.000 ZERR 4.00 0.0002 0.0002 0.0001 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, 1/2 - Y, 1/2 + Z SYMM - X, Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H CL MN N O UNIT 24 104 8 4 24 4 MERG 2 OMIT 0 0 2 OMIT 0 0 4 OMIT 1 1 5 OMIT 0 2 0 OMIT 1 1 1 EQIV $3 -x+1/2, -y+3/2, z-1/2 HTAB N7 Cl1_$3 EQIV $4 x, y, z-1 HTAB N7 Cl1_$4 EQIV $5 x, -y+1, z-1/2 HTAB N4 Cl1_$5 HTAB N4 Cl1 HTAB N8 Cl1_$3 HTAB N8 O1 HTAB C6 Cl1_$5 HTAB O1 Cl1 FMAP 2 PLAN 20 SIZE 0.100 0.100 0.150 ACTA BOND $H CONF LIST 4 L.S. 9 TEMP -23.15 WGHT 0.034400 0.218000 FVAR 0.49596 MN1 4 0.500000 0.696018 0.250000 10.50000 0.03655 0.03574 = 0.02164 0.00000 -0.00028 0.00000 CL1 3 0.323188 0.636637 0.763674 11.00000 0.05040 0.04057 = 0.03274 -0.00380 0.00200 -0.00064 O1 6 0.500000 0.798454 0.750000 10.50000 0.05012 0.04862 = 0.06576 0.00000 -0.00328 0.00000 N7 5 0.333600 0.685202 0.129602 11.00000 0.04573 0.03724 = 0.02404 0.00079 -0.00457 0.00211 AFIX 23 H7A 2 0.294251 0.738181 0.143265 11.00000 -1.20000 H7B 2 0.345090 0.677673 0.029989 11.00000 -1.20000 AFIX 0 N4 5 0.403171 0.590123 0.396443 11.00000 0.04767 0.04225 = 0.02482 0.00448 -0.00063 -0.00007 AFIX 23 H4A 2 0.426400 0.531571 0.376534 11.00000 -1.20000 H4B 2 0.414616 0.601921 0.494980 11.00000 -1.20000 AFIX 0 N8 5 0.446065 0.822440 0.393447 11.00000 0.04264 0.05038 = 0.02866 -0.00610 -0.00043 0.00486 AFIX 23 H8A 2 0.371218 0.829451 0.388871 11.00000 -1.20000 H8B 2 0.465399 0.813190 0.490447 11.00000 -1.20000 AFIX 0 C5 1 0.283395 0.600359 0.358986 11.00000 0.04289 0.04097 = 0.03407 0.00187 0.00561 -0.00144 AFIX 23 H5A 2 0.253777 0.657502 0.405066 11.00000 -1.20000 H5B 2 0.241258 0.547069 0.399021 11.00000 -1.20000 AFIX 0 C6 1 0.269794 0.604996 0.189319 11.00000 0.04324 0.03783 = 0.03614 -0.00214 -0.00583 -0.00202 AFIX 23 H6A 2 0.297202 0.546988 0.143576 11.00000 -1.20000 H6B 2 0.190356 0.611901 0.163734 11.00000 -1.20000 AFIX 0 C9 1 0.501637 0.906858 0.335214 11.00000 0.05085 0.04060 = 0.04969 -0.01050 -0.00600 0.00125 AFIX 23 H9A 2 0.579594 0.908424 0.369783 11.00000 -1.20000 H9B 2 0.463597 0.962637 0.373831 11.00000 -1.20000 AFIX 0 H1O 2 0.447500 0.760241 0.756930 11.00000 0.07448 HKLF 4 REM exp_2124mariuszmn_en_cl_250kfullsphere_a.res in Pbcn REM wR2 = 0.0658, GooF = S = 1.054, Restrained GooF = 1.054 for all data REM R1 = 0.0238 for 1895 Fo > 4sig(Fo) and 0.0303 for all 2233 data REM 78 parameters refined using 0 restraints END WGHT 0.0344 0.2180 REM Highest difference peak 0.256, deepest hole -0.343, 1-sigma level 0.047 Q1 1 0.2736 0.6080 0.2710 11.00000 0.05 0.26 Q2 1 0.5000 0.9059 0.2500 10.50000 0.05 0.22 Q3 1 0.3953 0.6930 0.1767 11.00000 0.05 0.17 Q4 1 0.4494 0.6326 0.3392 11.00000 0.05 0.16 Q5 1 0.3828 0.6135 0.7844 11.00000 0.05 0.15 Q6 1 0.4408 0.6234 0.4112 11.00000 0.05 0.13 Q7 1 0.3959 0.6893 0.7532 11.00000 0.05 0.13 Q8 1 0.4849 0.7795 0.3582 11.00000 0.05 0.13 Q9 1 0.2633 0.7800 0.2055 11.00000 0.05 0.12 Q10 1 0.4260 0.5115 0.2947 11.00000 0.05 0.12 Q11 1 0.0994 0.5299 0.1887 11.00000 0.05 0.12 Q12 1 0.5000 0.5059 0.2500 10.50000 0.05 0.12 Q13 1 0.4360 0.7802 0.3257 11.00000 0.05 0.11 Q14 1 0.2600 0.7722 0.3186 11.00000 0.05 0.11 Q15 1 0.2336 0.5484 0.7904 11.00000 0.05 0.11 Q16 1 0.3027 0.6495 0.1751 11.00000 0.05 0.11 Q17 1 0.4027 0.9973 0.2832 11.00000 0.05 0.11 Q18 1 0.2946 0.7978 0.4945 11.00000 0.05 0.11 Q19 1 0.4387 0.5390 0.2381 11.00000 0.05 0.11 Q20 1 0.4629 0.6520 0.7633 11.00000 0.05 0.11 ; _shelx_res_checksum 60745 _shelx_hkl_file ; 0 2 0 2895.94 89.33 0 -2 0 3108.66 89.79 0 -2 0 3037.65 89.31 0 -2 0 3041.33 89.76 0 3 0 -0.10 0.25 0 3 0 0.18 0.15 0 -3 0 0.30 0.44 0 -3 0 -0.09 0.26 0 -3 0 -0.15 0.36 0 4 0 7199.63 218.86 0 4 0 7726.93 218.01 0 -4 0 7531.00 219.79 0 -4 0 7403.78 218.86 0 4 0 7179.76 218.70 0 5 0 1.11 0.53 0 5 0 0.30 0.17 0 -5 0 0.25 0.45 0 5 0 0.16 0.37 0 5 0 0.55 0.35 0 -5 0 0.16 0.36 0 5 0 0.49 0.44 0 6 0 248.50 9.21 0 -6 0 253.37 9.27 0 6 0 245.65 8.02 0 -6 0 232.34 10.11 0 -6 0 253.62 10.24 0 6 0 252.71 9.23 0 -6 0 247.79 9.24 0 6 0 262.96 9.04 0 6 0 241.86 10.06 0 -7 0 0.35 0.74 0 7 0 0.22 0.62 0 7 0 0.25 0.24 0 7 0 -0.30 0.55 0 -7 0 -0.36 0.77 0 7 0 -0.38 0.48 0 -7 0 0.22 0.54 0 7 0 0.22 0.51 0 -7 0 0.23 0.53 0 8 0 382.36 14.39 0 -8 0 398.50 15.89 0 8 0 406.00 12.91 0 -8 0 404.68 15.84 0 8 0 395.51 14.48 0 8 0 407.90 14.13 0 -8 0 403.02 14.57 0 8 0 404.16 15.72 0 9 0 -0.28 0.79 0 -9 0 0.46 1.12 0 9 0 -0.79 1.01 0 9 0 0.48 1.09 0 9 0 -0.28 0.71 0 -9 0 -0.89 1.30 0 9 0 -0.71 0.60 0 -9 0 -0.29 0.82 0 9 0 0.87 1.11 0 -10 0 1318.91 41.96 0 10 0 1287.73 41.63 0 10 0 1293.94 42.95 0 -10 0 1312.85 43.84 0 -10 0 1295.84 43.58 0 10 0 1230.88 43.60 0 10 0 1298.37 41.56 0 10 0 1339.78 41.11 0 -10 0 1282.37 41.72 0 10 0 1198.21 42.97 0 10 0 1305.64 41.71 0 -11 0 0.74 0.95 0 11 0 0.35 0.84 0 -11 0 -0.57 1.29 0 11 0 0.48 0.88 0 -11 0 2.72 1.65 0 11 0 -0.59 1.35 0 11 0 -0.33 0.66 0 -11 0 0.36 0.77 0 11 0 -0.28 0.68 0 11 0 0.31 0.76 0 11 0 0.36 0.71 0 -12 0 137.35 7.20 0 12 0 111.12 6.61 0 -12 0 119.28 8.19 0 12 0 120.79 7.69 0 12 0 103.29 7.80 0 12 0 125.36 6.68 0 -12 0 128.15 8.24 0 -12 0 120.73 6.84 0 12 0 121.92 6.47 0 12 0 124.02 6.29 0 12 0 124.69 6.90 0 13 0 1.22 1.31 0 -13 0 0.67 1.80 0 13 0 -0.58 1.32 0 13 0 -0.77 1.12 0 -13 0 0.64 1.73 0 -13 0 -0.42 1.14 0 13 0 0.35 1.17 0 13 0 0.43 0.98 0 -13 0 -0.68 1.35 0 -14 0 7.17 2.18 0 14 0 6.07 1.62 0 14 0 8.12 1.81 0 14 0 5.56 1.77 0 -14 0 5.14 2.23 0 14 0 6.61 1.64 0 -14 0 5.44 1.69 0 14 0 7.45 2.36 0 15 0 0.67 1.43 0 -15 0 0.70 1.60 0 15 0 -0.43 1.25 0 -15 0 -0.48 1.16 0 15 0 -1.51 1.18 0 -15 0 -2.37 1.92 0 15 0 1.49 1.40 0 15 0 -0.45 1.26 0 16 0 36.21 4.63 0 -16 0 36.67 4.76 0 16 0 34.08 3.64 0 -16 0 35.84 3.99 0 16 0 32.88 3.36 0 16 0 31.97 3.84 0 16 0 33.72 3.73 0 -16 0 39.72 5.26 0 -17 0 -0.80 1.58 0 -17 0 -0.90 2.18 0 17 0 0.51 1.43 0 17 0 0.57 1.52 0 -17 0 -0.51 1.49 0 17 0 -0.75 2.02 0 18 0 214.90 12.66 0 18 0 192.53 10.62 0 -18 0 222.35 13.72 0 18 0 198.28 11.15 0 -18 0 241.71 13.57 0 19 0 1.66 2.42 0 -19 0 2.65 2.68 1 -1 0 769.11 23.30 -1 1 0 771.30 23.27 1 2 0 -0.18 0.23 -1 2 0 0.18 0.14 -1 -2 0 0.91 0.33 -1 -2 0 0.10 0.24 -1 -2 0 0.33 0.18 1 -2 0 0.06 0.14 -1 2 0 0.09 0.21 1 2 0 0.08 0.13 -1 -2 0 0.12 0.21 -1 -2 0 0.26 0.15 -1 3 0 1180.90 35.53 -1 -3 0 1187.65 35.58 1 3 0 1201.46 35.63 1 -3 0 1196.54 35.61 1 3 0 1198.41 36.35 -1 3 0 1194.69 35.84 -1 -3 0 1180.16 36.33 -1 3 0 1165.50 35.52 -1 -3 0 1202.49 35.53 -1 -3 0 1230.12 36.73 1 3 0 1168.56 35.71 1 -3 0 1136.01 36.48 -1 3 0 1143.89 36.49 1 3 0 1209.61 36.22 -1 -3 0 1220.38 36.88 1 4 0 0.11 0.18 -1 4 0 0.05 0.16 -1 -4 0 0.10 0.18 1 -4 0 0.76 0.32 1 4 0 -0.15 0.32 -1 4 0 0.32 0.27 -1 4 0 0.14 0.15 -1 -4 0 0.20 0.21 -1 -4 0 -0.05 0.13 -1 -4 0 0.60 0.51 1 4 0 0.58 0.28 1 4 0 0.28 0.22 -1 -4 0 0.08 0.24 1 -4 0 -0.17 0.36 1 4 0 -0.14 0.25 -1 -4 0 -0.22 0.52 -1 4 0 0.37 0.40 -1 -5 0 47.22 1.83 -1 5 0 47.45 2.56 1 -5 0 49.40 2.60 1 5 0 46.05 2.79 -1 -5 0 45.64 2.06 -1 -5 0 46.26 2.91 1 5 0 46.89 2.93 1 5 0 44.81 2.42 -1 -5 0 38.27 2.95 1 -5 0 41.24 3.07 1 5 0 49.40 2.26 -1 -5 0 52.64 2.42 -1 5 0 45.59 2.77 1 -5 0 43.36 2.84 1 5 0 49.71 2.77 -1 -5 0 50.35 3.35 -1 5 0 43.62 3.02 -1 6 0 0.17 0.41 1 6 0 -0.21 0.42 1 -6 0 0.52 0.40 1 6 0 -0.25 0.58 -1 -6 0 0.24 0.23 -1 -6 0 0.48 0.67 1 -6 0 0.60 0.65 -1 -6 0 -0.30 0.59 1 6 0 0.16 0.36 1 -6 0 -0.24 0.58 -1 6 0 1.03 0.70 -1 -6 0 0.43 0.38 1 6 0 -0.12 0.34 -1 6 0 -0.57 0.65 1 6 0 0.20 0.33 -1 -6 0 -0.32 0.63 -1 7 0 8.22 1.18 1 -7 0 11.36 1.38 1 7 0 10.50 1.45 -1 -7 0 10.72 1.81 1 7 0 12.38 1.71 1 -7 0 8.44 1.80 -1 -7 0 9.70 1.79 1 7 0 10.44 1.28 -1 7 0 10.10 1.47 1 -7 0 10.65 1.57 -1 7 0 8.53 1.30 1 7 0 8.81 1.05 -1 -7 0 13.68 1.41 -1 7 0 6.63 1.47 -1 -7 0 7.38 1.55 1 7 0 10.40 1.41 -1 -8 0 0.09 0.30 1 8 0 -0.28 0.71 1 -8 0 0.24 0.55 -1 8 0 -0.23 0.65 -1 -8 0 -0.82 0.94 -1 8 0 0.09 0.30 1 8 0 0.22 0.55 1 -8 0 0.40 0.79 -1 8 0 -0.28 0.65 -1 -8 0 -0.39 1.20 1 8 0 0.34 0.45 -1 8 0 -0.77 0.69 -1 -8 0 0.21 0.53 1 -8 0 0.62 0.79 -1 8 0 -0.38 0.81 -1 -8 0 -0.84 0.83 1 8 0 0.27 0.65 -1 -9 0 47.42 2.19 -1 9 0 47.97 3.37 1 9 0 48.36 3.60 -1 -9 0 45.97 3.58 -1 9 0 55.59 4.29 -1 -9 0 48.88 4.31 -1 9 0 48.74 2.32 -1 9 0 49.22 3.64 1 9 0 45.72 3.19 1 -9 0 53.56 4.48 -1 9 0 40.96 4.06 -1 -9 0 50.14 4.32 1 -9 0 54.40 3.93 1 9 0 60.09 3.19 -1 9 0 49.99 3.53 -1 -9 0 49.74 3.26 1 -9 0 40.94 3.89 1 9 0 51.34 3.62 -1 -9 0 34.55 3.82 -1 9 0 40.53 3.84 1 10 0 -0.34 0.91 -1 10 0 0.29 0.92 -1 -10 0 -0.07 0.30 -1 -10 0 -1.09 0.88 -1 10 0 -0.11 0.40 1 10 0 -0.85 1.19 -1 -10 0 1.03 1.50 -1 10 0 -0.46 1.11 -1 -10 0 0.49 1.26 1 10 0 0.27 0.65 -1 10 0 0.34 0.78 1 -10 0 -0.50 1.34 -1 10 0 0.54 1.07 -1 -10 0 -0.27 0.77 -1 10 0 -0.34 0.91 1 -10 0 -0.38 0.97 -1 10 0 -0.30 0.77 1 -10 0 -0.50 0.91 -1 10 0 -0.47 1.15 1 10 0 -0.34 0.82 -1 -11 0 0.80 0.28 1 11 0 1.47 1.15 -1 -11 0 0.80 0.91 -1 11 0 1.29 0.90 -1 11 0 1.94 0.52 1 11 0 3.76 1.37 -1 -11 0 0.57 1.30 -1 11 0 1.01 1.00 -1 -11 0 -0.54 1.24 -1 11 0 -0.60 1.28 -1 11 0 2.20 1.03 1 11 0 0.89 0.83 1 -11 0 0.55 1.09 -1 11 0 0.97 0.87 -1 11 0 1.44 1.17 1 -11 0 2.08 1.30 -1 -11 0 -0.30 0.82 1 11 0 0.37 0.74 1 11 0 0.65 0.74 -1 11 0 1.04 1.19 1 -11 0 -0.56 1.28 1 12 0 -0.40 1.29 -1 12 0 -1.06 0.99 -1 -12 0 0.87 0.86 -1 -12 0 1.86 1.50 1 12 0 -0.51 1.25 -1 12 0 -0.55 1.34 -1 -12 0 -0.59 1.85 1 12 0 0.32 0.78 1 -12 0 -2.40 2.22 -1 12 0 -1.97 1.15 -1 12 0 -1.31 1.76 -1 -12 0 0.33 0.97 1 12 0 1.44 0.84 1 -12 0 0.45 1.15 -1 12 0 -1.52 1.02 -1 12 0 0.69 0.84 1 -12 0 -0.61 1.31 -1 12 0 1.13 1.29 1 12 0 -1.23 1.04 1 12 0 -0.35 0.70 -1 -13 0 108.98 7.70 -1 -13 0 115.72 7.04 -1 13 0 113.69 6.47 1 13 0 113.25 6.88 -1 13 0 115.55 7.74 -1 -13 0 107.37 7.99 1 13 0 105.72 7.32 1 13 0 109.86 6.19 -1 -13 0 121.01 8.12 -1 13 0 124.92 6.97 -1 13 0 103.65 7.97 1 13 0 113.90 5.94 -1 -13 0 118.83 6.39 -1 13 0 94.03 6.16 1 -13 0 113.69 7.07 -1 13 0 111.59 6.27 1 13 0 111.10 6.41 1 -13 0 109.01 7.98 1 13 0 113.60 6.82 -1 13 0 103.61 6.44 -1 -14 0 0.68 1.46 -1 14 0 -0.41 1.24 1 14 0 -0.46 1.17 -1 -14 0 0.51 1.37 -1 14 0 -0.64 1.56 1 14 0 -0.60 1.54 -1 14 0 0.88 1.18 -1 14 0 -0.77 1.65 1 14 0 0.37 0.99 -1 -14 0 -0.38 1.07 -1 14 0 0.38 0.98 1 14 0 -0.95 1.17 1 -14 0 -0.52 1.32 -1 14 0 0.42 1.12 1 -14 0 0.72 1.66 -1 14 0 -0.45 0.96 1 14 0 0.96 1.16 1 14 0 -0.42 0.89 -1 -15 0 197.62 11.59 1 -15 0 234.91 11.91 -1 15 0 192.06 9.54 1 15 0 192.79 9.25 -1 15 0 173.38 9.46 -1 15 0 192.99 12.08 1 -15 0 208.46 12.18 -1 15 0 189.44 9.83 1 15 0 175.23 9.39 1 15 0 208.49 10.37 1 15 0 190.12 8.75 1 -15 0 186.46 10.18 -1 -15 0 191.88 9.25 -1 15 0 183.51 9.37 1 15 0 212.10 11.33 -1 15 0 208.45 11.59 1 -16 0 0.71 1.82 -1 -16 0 1.57 2.11 1 16 0 -0.69 1.93 -1 16 0 -1.47 2.05 1 16 0 -0.55 1.26 -1 16 0 -0.52 1.18 1 16 0 -0.96 1.29 1 -16 0 0.84 2.03 -1 -16 0 -0.86 2.50 -1 16 0 0.89 1.76 1 16 0 0.82 1.20 1 16 0 -0.66 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305.66 12.57 -8 -4 0 298.28 10.14 -8 -4 0 292.01 12.65 -8 4 0 293.64 12.66 -8 -4 0 275.27 12.28 -8 -4 0 310.84 12.02 -8 4 0 306.07 12.39 -8 -4 0 298.00 11.03 -8 4 0 305.13 13.99 -8 4 0 321.59 13.40 8 4 0 293.15 11.06 -8 -4 0 285.77 12.08 8 -4 0 310.19 13.78 -8 -4 0 285.86 10.39 8 -4 0 294.15 10.66 -8 -5 0 0.48 1.09 -8 -5 0 0.53 1.13 8 -5 0 -0.71 0.91 8 5 0 0.46 1.06 8 -5 0 0.48 0.95 -8 -5 0 -0.36 0.88 -8 5 0 -0.30 0.77 -8 -5 0 -0.32 0.77 8 -5 0 1.43 1.34 -8 -5 0 -0.42 1.08 -8 -5 0 1.46 1.04 8 -5 0 -0.17 0.54 -8 -5 0 -0.43 1.10 8 5 0 0.47 1.13 -8 5 0 0.40 1.03 -8 -5 0 -0.41 1.10 -8 5 0 -0.35 0.89 8 -5 0 -0.23 0.73 -8 5 0 0.40 1.16 -8 -5 0 -0.40 1.03 -8 -5 0 0.21 0.61 -8 -5 0 -1.12 1.04 -8 -5 0 0.34 0.82 -8 5 0 0.77 0.94 -8 -5 0 0.07 0.24 -8 5 0 -0.47 1.27 -8 5 0 1.13 1.59 -8 -5 0 -0.49 0.58 -8 -5 0 -0.31 0.70 8 5 0 -0.33 0.50 -8 -5 0 0.10 0.31 8 -6 0 91.15 6.33 -8 -6 0 96.70 6.71 -8 -6 0 96.12 6.48 -8 -6 0 90.20 5.68 -8 -6 0 103.47 5.61 8 6 0 94.02 5.82 -8 6 0 84.65 5.24 -8 -6 0 94.87 6.22 -8 6 0 98.87 5.94 -8 -6 0 96.54 6.64 8 6 0 98.87 6.36 8 -6 0 93.46 6.25 -8 -6 0 109.97 6.43 8 -6 0 98.50 4.42 -8 -6 0 86.99 5.92 -8 6 0 91.79 5.44 -8 -6 0 91.72 5.84 -8 6 0 99.26 5.96 -8 -6 0 92.85 5.69 -8 -6 0 84.22 5.50 -8 6 0 89.69 5.88 -8 6 0 97.42 6.50 -8 6 0 87.15 6.66 -8 -6 0 103.27 5.27 8 6 0 87.13 5.14 8 -6 0 91.21 5.13 -8 -6 0 87.05 4.22 -8 -6 0 91.63 4.99 8 -7 0 -0.52 1.11 -8 -7 0 -0.57 1.30 -8 -7 0 0.80 1.08 -8 7 0 0.36 1.00 8 -7 0 -0.70 0.85 -8 -7 0 0.34 0.91 8 7 0 0.42 0.76 -8 -7 0 -0.55 1.17 -8 -7 0 -0.94 1.20 -8 -7 0 0.42 1.08 8 7 0 -0.92 1.23 8 -7 0 0.47 1.02 8 -7 0 -0.18 0.60 -8 7 0 0.39 0.88 -8 -7 0 1.16 1.63 -8 7 0 0.95 0.89 -8 7 0 0.10 0.33 -8 -7 0 -0.48 0.87 -8 -7 0 0.76 1.07 8 -7 0 1.02 0.87 8 7 0 -0.43 0.91 -8 -7 0 -0.32 0.73 -8 -7 0 -0.40 0.97 -8 7 0 0.39 0.94 -8 -7 0 -0.41 1.01 -8 7 0 0.47 1.14 8 -7 0 -0.63 1.24 -8 -7 0 -0.74 0.60 -8 7 0 -0.52 1.11 8 7 0 -0.28 0.75 -8 -7 0 0.22 0.62 -8 -8 0 356.42 16.86 8 -8 0 374.00 15.43 8 -8 0 388.62 16.91 -8 8 0 396.06 15.65 -8 -8 0 426.39 15.60 8 8 0 395.75 16.23 -8 -8 0 413.70 17.54 -8 -8 0 443.01 16.36 -8 -8 0 406.47 17.70 -8 8 0 428.86 15.77 -8 -8 0 418.92 16.06 -8 -8 0 387.74 16.52 8 -8 0 393.91 13.85 -8 8 0 429.90 15.04 -8 8 0 394.22 12.88 -8 -8 0 404.39 16.88 8 8 0 394.37 16.12 -8 -8 0 365.18 15.46 -8 8 0 402.93 15.66 -8 -8 0 392.98 15.69 -8 -8 0 418.33 16.40 -8 8 0 398.12 16.75 -8 8 0 387.10 16.93 8 8 0 390.74 14.40 8 -8 0 394.69 17.86 -8 -8 0 383.33 14.04 8 -8 0 417.29 15.83 -8 -8 0 370.79 15.31 -8 -8 0 397.58 14.54 8 -9 0 0.58 1.48 -8 9 0 -0.37 0.95 8 9 0 0.48 1.33 -8 -9 0 -0.36 1.10 8 -9 0 -0.43 1.04 -8 9 0 -0.43 1.19 -8 -9 0 1.95 1.75 -8 -9 0 0.41 1.23 -8 9 0 0.37 0.98 -8 -9 0 1.35 1.45 8 -9 0 0.21 0.85 -8 -9 0 0.52 1.03 -8 -9 0 -0.55 1.26 -8 -9 0 -0.40 1.09 -8 9 0 0.48 0.57 -8 9 0 0.39 1.09 8 9 0 -0.47 1.20 -8 -9 0 0.41 1.19 -8 -9 0 -0.39 1.09 -8 -9 0 0.42 1.03 8 -9 0 0.44 1.47 -8 9 0 -0.57 1.38 -8 -9 0 -0.50 1.06 8 -9 0 1.41 1.81 -8 9 0 -1.33 1.70 8 9 0 -0.22 0.81 -8 -9 0 -0.31 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116.47 7.20 -9 -5 0 114.32 5.08 -9 -5 0 104.72 6.03 -9 5 0 88.66 7.10 9 -5 0 104.71 7.41 9 5 0 113.26 5.07 9 -5 0 102.96 4.97 -9 -5 0 101.52 4.75 9 -6 0 -0.40 0.92 -9 -6 0 1.19 1.60 -9 -6 0 2.19 1.47 9 -6 0 -0.55 1.41 -9 -6 0 0.72 0.96 -9 -6 0 -0.41 1.15 -9 6 0 1.02 0.95 -9 -6 0 -0.57 1.30 9 -6 0 0.17 0.65 -9 -6 0 0.48 1.03 9 6 0 0.53 1.27 -9 -6 0 -0.48 1.17 9 -6 0 0.54 1.31 -9 6 0 -0.45 1.14 -9 -6 0 0.96 1.02 -9 6 0 0.77 1.28 -9 -6 0 0.41 0.94 -9 -6 0 0.45 1.32 -9 -6 0 -0.24 0.68 9 -6 0 0.54 0.81 -9 6 0 -0.44 1.07 -9 6 0 0.45 1.02 -9 -6 0 1.17 1.14 -9 6 0 0.54 1.07 -9 -6 0 -0.65 0.87 -9 6 0 1.29 1.64 -9 -6 0 -0.75 0.43 9 -7 0 337.96 15.96 -9 -7 0 382.72 16.52 -9 -7 0 344.59 16.36 -9 -7 0 394.67 16.64 9 7 0 385.93 15.57 -9 -7 0 397.17 14.90 -9 7 0 380.59 14.71 -9 -7 0 417.24 15.68 9 -7 0 373.31 12.89 -9 -7 0 369.40 15.86 9 7 0 363.62 15.85 -9 -7 0 373.49 15.72 -9 -7 0 375.42 16.77 -9 7 0 396.53 15.49 -9 7 0 386.16 14.79 -9 7 0 354.92 11.91 -9 -7 0 405.21 16.28 -9 -7 0 384.70 15.52 -9 7 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0 252.87 13.25 9 -11 0 280.00 14.77 9 -11 0 251.20 12.16 -9 -11 0 225.73 11.61 -9 -11 0 234.51 10.74 -9 -12 0 0.83 1.90 9 12 0 0.99 1.06 9 12 0 0.59 1.35 9 -12 0 -0.55 1.47 -9 12 0 -0.55 1.32 -9 -12 0 1.72 2.41 9 -12 0 -0.25 0.86 -9 -12 0 -0.41 1.06 -9 12 0 -0.40 1.20 -9 -12 0 0.70 1.51 -9 -12 0 0.54 1.68 9 -12 0 -0.58 1.68 9 12 0 -0.56 1.36 -9 -12 0 -0.56 1.42 -9 12 0 -0.74 1.89 9 -12 0 -0.88 1.88 -9 12 0 -0.37 1.04 9 -12 0 3.58 2.17 9 13 0 43.56 5.00 9 13 0 56.85 5.06 -9 -13 0 56.34 6.34 -9 -13 0 52.59 6.40 -9 13 0 59.49 4.34 -9 -13 0 64.81 5.35 -9 13 0 51.74 3.04 -9 -13 0 64.41 6.21 -9 -13 0 54.69 4.34 9 13 0 58.21 5.33 -9 13 0 64.88 4.45 -9 13 0 56.93 6.19 9 -13 0 56.87 6.68 9 -13 0 59.28 6.02 9 -13 0 52.81 5.23 9 -14 0 0.64 1.55 9 14 0 -1.07 1.37 -9 -14 0 3.82 2.79 -9 14 0 0.67 1.16 -9 -14 0 2.33 2.27 -9 -14 0 0.52 1.40 -9 14 0 0.85 2.16 -9 14 0 0.93 1.99 9 14 0 1.82 1.76 9 -14 0 -0.95 2.44 9 -14 0 -0.79 1.69 -9 15 0 12.57 3.51 9 15 0 13.10 2.84 9 15 0 17.82 2.95 9 -15 0 16.43 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25.86 2.79 -10 -2 0 29.65 3.19 -10 2 0 31.80 2.72 -10 -2 0 27.41 3.52 10 -2 0 26.36 2.45 10 -2 0 34.19 3.20 -10 2 0 28.72 3.58 10 -2 0 42.82 4.48 -10 -2 0 27.20 2.95 -10 2 0 36.70 2.64 -10 -2 0 35.38 3.80 -10 -2 0 33.28 3.69 -10 2 0 30.89 3.04 10 -2 0 38.02 4.06 -10 2 0 39.97 4.38 -10 -2 0 30.92 3.01 10 2 0 32.52 3.23 -10 2 0 29.76 3.48 10 2 0 34.36 3.76 -10 -2 0 27.10 3.43 10 -2 0 28.40 1.78 -10 -3 0 -0.58 1.33 -10 -3 0 0.52 1.19 10 3 0 -0.52 1.02 10 -3 0 0.58 1.41 10 -3 0 -0.45 0.97 -10 3 0 -1.27 0.96 -10 -3 0 -0.38 0.87 -10 -3 0 0.79 1.01 -10 3 0 -1.03 1.25 -10 -3 0 -1.62 1.23 -10 3 0 0.25 0.61 10 -3 0 -0.37 0.85 10 -3 0 1.81 1.38 10 -3 0 -0.23 0.55 10 3 0 -0.60 1.37 -10 -3 0 0.46 1.05 -10 3 0 0.40 0.54 -10 -3 0 1.61 1.22 -10 -3 0 -0.47 0.85 -10 -3 0 0.50 1.22 -10 3 0 0.50 1.07 -10 3 0 -0.73 0.94 -10 -3 0 -0.63 0.80 -10 -3 0 -0.93 1.35 10 3 0 -0.49 1.13 10 -3 0 1.16 1.56 -10 3 0 -0.51 1.16 -10 -3 0 0.32 0.91 10 -3 0 0.18 0.56 -10 -4 0 5.96 2.01 10 -4 0 7.20 1.83 -10 -4 0 3.00 1.69 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12.95 2.38 10 -12 0 7.57 2.82 10 13 0 -0.65 1.74 -10 -13 0 0.90 1.63 10 -13 0 1.15 1.61 -10 -13 0 -0.94 2.15 -10 -13 0 -1.17 1.50 -10 13 0 -0.84 1.13 -10 -13 0 -0.78 1.88 10 13 0 -0.59 1.58 -10 13 0 2.40 2.14 10 -13 0 -2.90 2.48 10 -13 0 -0.79 1.80 -10 14 0 5.11 2.49 10 14 0 4.85 1.97 -10 14 0 4.68 1.65 -10 -14 0 2.88 1.75 10 -14 0 6.75 2.22 -10 -14 0 6.66 2.98 -10 15 0 -2.71 1.93 10 15 0 0.62 1.60 10 -15 0 0.65 1.59 10 -16 0 0.70 1.87 -11 0 0 -0.71 1.19 -11 0 0 -0.38 0.88 11 0 0 -0.43 0.98 -11 0 0 1.13 1.05 11 0 0 -1.33 1.08 -11 0 0 -0.32 0.90 -11 0 0 0.58 1.49 -11 0 0 -0.34 1.02 -11 0 0 -0.46 1.24 11 0 0 -1.53 1.37 -11 0 0 1.20 1.53 11 0 0 0.53 1.12 -11 1 0 99.43 5.94 -11 -1 0 100.16 6.12 -11 1 0 101.89 5.80 11 -1 0 106.83 6.36 -11 -1 0 104.70 6.20 11 -1 0 86.07 7.12 -11 -1 0 106.29 5.94 -11 1 0 103.47 5.46 -11 -1 0 98.35 7.01 -11 1 0 92.57 7.13 -11 1 0 103.16 5.83 11 1 0 100.40 6.49 -11 -1 0 104.35 6.41 -11 1 0 104.46 6.80 -11 1 0 97.37 7.32 11 -1 0 100.88 6.93 -11 -1 0 86.82 6.80 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503.13 17.61 -11 -3 0 474.96 18.95 11 -3 0 455.81 15.37 11 -3 0 489.95 15.40 11 -4 0 -0.50 1.34 11 4 0 1.16 1.69 11 -4 0 0.65 1.74 -11 -4 0 0.44 1.13 -11 -4 0 -0.41 1.34 -11 4 0 -0.34 1.26 11 -4 0 -1.22 1.23 11 -4 0 -0.67 1.95 11 4 0 -0.66 1.60 -11 -4 0 -0.54 1.45 11 -4 0 0.44 0.91 -11 -4 0 2.33 1.46 -11 4 0 0.52 1.39 -11 4 0 -0.18 0.65 -11 -4 0 1.50 1.51 -11 -4 0 -0.18 0.64 -11 4 0 0.82 1.29 -11 -4 0 0.70 1.06 -11 -4 0 0.58 0.79 -11 -4 0 -0.32 1.08 -11 4 0 -0.57 1.61 -11 -4 0 0.48 1.35 11 -4 0 -1.34 1.63 11 -4 0 -0.22 0.73 11 -5 0 205.35 10.13 11 -5 0 180.02 10.80 -11 -5 0 197.36 9.45 -11 5 0 184.13 8.79 -11 -5 0 208.89 9.99 11 -5 0 198.51 9.36 11 5 0 188.53 10.88 11 -5 0 197.27 11.11 -11 -5 0 174.68 10.19 11 -5 0 191.03 7.57 -11 5 0 194.25 7.09 -11 -5 0 218.63 10.40 -11 5 0 199.65 10.10 -11 -5 0 190.87 9.88 -11 -5 0 199.02 6.92 -11 5 0 177.02 9.29 -11 -5 0 182.78 6.76 -11 -5 0 194.80 9.09 -11 -5 0 188.06 8.17 11 -5 0 203.84 11.52 -11 -5 0 182.27 9.46 11 -5 0 177.22 6.73 11 -6 0 -0.50 1.20 11 -6 0 -0.67 1.53 -11 -6 0 -1.17 1.41 -11 6 0 0.36 0.97 -11 -6 0 0.64 1.63 11 -6 0 1.43 0.83 -11 6 0 -0.29 0.48 -11 6 0 -0.49 1.19 -11 -6 0 -0.54 1.31 -11 -6 0 -0.48 1.28 -11 -6 0 -0.41 1.28 -11 6 0 -1.44 1.40 -11 -6 0 -0.83 1.25 11 -6 0 -0.75 1.81 -11 -6 0 -0.39 0.57 11 -6 0 -0.20 0.66 11 -7 0 25.97 3.82 11 -7 0 16.86 2.96 -11 -7 0 12.59 2.73 -11 7 0 19.11 2.55 11 -7 0 13.62 1.47 -11 -7 0 16.47 3.12 -11 -7 0 13.89 2.77 -11 7 0 16.94 2.70 -11 -7 0 14.23 2.62 -11 7 0 14.06 2.57 -11 -7 0 21.61 2.93 11 -7 0 11.00 3.02 -11 -7 0 16.05 2.33 11 -7 0 17.76 2.07 -11 -8 0 0.68 1.55 -11 8 0 -0.41 1.19 11 -8 0 -0.30 0.69 -11 -8 0 -0.73 1.68 -11 -8 0 -1.27 1.62 -11 -8 0 0.58 1.41 -11 8 0 -0.57 1.30 -11 -8 0 1.23 1.50 -11 8 0 -0.45 1.35 -11 -8 0 -1.42 1.43 -11 -8 0 -0.48 1.33 -11 8 0 -0.56 1.83 11 -8 0 -0.50 1.33 11 -8 0 0.70 1.61 11 -8 0 -0.32 0.96 -11 -9 0 31.27 4.40 -11 -9 0 43.75 5.24 11 -9 0 28.24 1.99 -11 9 0 23.38 3.41 -11 -9 0 24.33 3.72 -11 -9 0 35.00 4.08 -11 -9 0 23.61 3.66 -11 9 0 30.43 3.49 -11 -9 0 29.61 3.51 -11 9 0 28.68 3.98 -11 -9 0 25.53 3.33 11 -9 0 29.95 3.26 11 -9 0 27.45 4.17 11 -9 0 27.04 3.49 -11 -10 0 -0.78 2.08 -11 -10 0 -0.83 1.78 -11 10 0 0.54 1.39 -11 -10 0 -1.39 1.59 -11 -10 0 1.29 1.57 -11 -10 0 -0.56 1.58 -11 10 0 -0.39 1.06 11 -10 0 0.43 1.34 -11 10 0 0.66 1.41 11 -10 0 -1.81 2.43 11 -10 0 -0.75 1.48 11 -10 0 -0.50 1.35 -11 -11 0 9.06 2.67 -11 -11 0 5.83 2.10 -11 -11 0 5.14 2.31 -11 11 0 5.76 1.90 -11 -11 0 1.09 1.41 -11 11 0 6.47 1.57 -11 -11 0 13.13 3.17 -11 11 0 8.47 2.56 11 -11 0 7.55 2.76 11 -11 0 7.75 2.51 11 -11 0 8.15 2.15 11 12 0 0.64 1.47 -11 -12 0 0.87 1.73 -11 12 0 -0.64 0.93 -11 -12 0 -0.65 1.57 -11 12 0 -0.50 1.72 -11 -12 0 -1.05 1.34 -11 -12 0 -0.77 1.87 -11 -12 0 0.92 2.10 -11 12 0 0.75 1.73 11 -12 0 -0.98 2.24 11 -12 0 1.03 1.44 11 -12 0 -0.80 1.71 -11 -13 0 6.43 3.07 -11 13 0 12.90 3.27 -11 -13 0 3.84 2.02 -11 13 0 9.00 2.24 -11 14 0 0.86 2.40 -11 -14 0 -3.14 1.69 11 -14 0 0.59 1.78 -12 0 0 543.92 20.34 12 0 0 563.28 20.91 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7.68 12 -2 0 110.26 7.31 -12 2 0 99.37 5.96 12 -3 0 -0.55 1.34 12 3 0 1.22 1.48 -12 -3 0 0.46 1.39 -12 3 0 1.16 1.12 -12 3 0 0.35 1.21 -12 3 0 -0.29 0.78 12 -3 0 -0.44 1.18 12 -3 0 0.73 1.56 12 3 0 -0.72 1.66 -12 -3 0 -0.53 1.28 -12 3 0 -0.23 0.73 -12 3 0 -0.59 1.42 -12 -3 0 -0.91 1.22 -12 -3 0 -0.56 1.56 -12 -3 0 -0.34 1.06 -12 -3 0 0.27 0.86 -12 3 0 2.39 1.51 -12 -3 0 -2.25 1.76 -12 -3 0 0.79 1.27 12 -3 0 0.68 1.45 12 -3 0 -0.11 0.41 12 3 0 1.22 1.18 12 -3 0 0.12 0.46 12 4 0 23.20 3.56 12 -4 0 21.86 3.28 -12 4 0 25.31 2.92 -12 4 0 26.48 2.86 -12 -4 0 27.46 3.66 12 -4 0 24.93 3.03 -12 -4 0 25.16 3.35 -12 -4 0 24.58 2.09 -12 4 0 26.94 3.64 -12 4 0 26.32 2.09 -12 -4 0 20.41 3.22 -12 -4 0 22.03 2.06 -12 4 0 24.68 3.46 -12 -4 0 23.70 2.69 -12 4 0 31.48 3.39 -12 -4 0 25.82 3.44 12 -4 0 31.61 4.45 -12 -4 0 29.25 2.97 12 -4 0 29.26 2.23 12 -4 0 29.24 2.28 12 4 0 22.29 2.70 -12 5 0 0.36 1.20 12 -5 0 0.44 1.06 -12 -5 0 0.62 1.66 12 -5 0 0.20 0.77 -12 5 0 -0.56 1.63 -12 5 0 0.82 0.64 -12 -5 0 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147.47 5.34 -2 -1 2 147.46 5.52 2 1 2 154.08 5.26 -2 1 -2 157.34 6.43 -2 -1 2 142.99 6.05 -2 1 2 151.01 6.00 -2 -1 -2 151.02 6.05 -2 -1 -2 147.18 5.87 -2 -1 2 144.06 5.70 -2 1 2 142.02 6.03 -2 -1 2 139.77 5.88 -2 1 -2 148.57 6.06 2 -1 -2 147.07 5.92 2 1 -2 147.60 5.68 -2 -2 -2 1247.75 37.55 -2 -2 -2 1222.15 37.42 -2 -2 2 1239.51 37.76 2 -2 -2 1238.59 37.44 2 -2 -2 1230.72 38.35 2 2 -2 1213.32 37.59 -2 -2 -2 1170.18 37.55 -2 -2 2 1178.02 36.23 2 2 2 1225.84 37.48 2 2 2 1200.02 37.52 -2 2 2 1240.22 38.11 -2 2 -2 1227.88 36.70 2 -2 2 1239.13 36.72 2 2 2 1248.02 37.88 2 2 -2 1235.32 38.10 2 -2 2 1244.80 37.64 -2 -2 2 1203.15 37.01 2 -2 2 1218.03 37.45 -2 -2 -2 1240.63 37.64 -2 -2 -2 1296.37 37.59 2 -2 2 1234.03 37.67 -2 2 -2 1211.04 37.82 -2 -2 2 1275.24 38.52 -2 -2 -2 1196.15 37.63 2 -2 2 1181.93 37.37 2 2 -2 1216.15 37.01 2 2 2 1095.49 37.12 -2 2 2 1252.17 37.87 -2 2 -2 1231.35 38.44 -2 -2 2 1252.70 37.94 2 -2 -2 1205.82 38.25 -2 -2 2 1204.37 37.55 -2 2 2 1278.03 38.21 2 2 -2 1192.43 37.48 -2 -2 -2 1244.44 38.08 -2 2 2 1247.05 38.01 -2 -2 -2 1255.91 37.93 -2 3 -2 367.67 12.45 2 -3 -2 343.15 13.33 2 3 -2 377.15 12.68 -2 -3 2 375.14 12.60 -2 -3 -2 374.68 12.49 2 3 2 375.56 12.90 2 3 -2 376.15 11.58 2 3 2 378.73 12.69 -2 3 2 379.22 11.43 -2 -3 -2 386.58 13.05 2 -3 2 369.53 11.80 2 3 2 379.81 13.06 2 3 -2 355.02 13.11 -2 3 -2 370.12 11.84 2 3 2 353.96 12.46 -2 -3 -2 370.29 12.49 2 3 2 376.45 12.50 2 -3 2 378.75 12.40 2 -3 2 374.13 12.54 -2 -3 -2 374.12 12.57 -2 3 -2 356.42 12.42 -2 3 -2 368.64 12.31 2 -3 2 385.54 12.64 -2 -3 2 371.24 13.45 -2 -3 -2 374.32 12.61 -2 3 -2 354.07 13.09 2 3 2 379.59 12.57 -2 -3 -2 379.93 12.69 -2 -3 -2 364.31 12.57 2 3 2 365.46 12.51 -2 3 2 374.19 13.03 -2 3 -2 382.88 12.92 2 3 -2 348.40 11.94 2 3 2 368.27 12.54 2 -3 2 374.93 12.77 2 -3 2 377.04 13.47 -2 -3 -2 363.91 11.67 2 -3 -2 375.90 13.34 2 3 2 320.18 12.91 -2 -3 -2 349.99 13.12 -2 3 2 365.37 13.37 -2 -3 2 358.37 12.73 -2 -3 -2 371.05 13.12 -2 -4 -2 1975.22 58.92 2 4 -2 1976.51 59.33 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10 449.43 16.91 6 0 10 440.82 19.56 6 0 -10 442.94 21.93 -6 0 -10 446.31 19.87 -6 0 10 464.96 21.51 6 0 10 433.04 20.11 6 0 10 443.71 20.80 -6 0 10 496.64 21.22 6 -1 10 6.99 2.60 6 1 10 5.28 2.21 6 -1 10 4.58 1.60 -6 1 -10 8.00 2.67 -6 -1 -10 4.76 2.41 6 1 10 7.06 1.81 6 1 -10 9.22 2.39 6 -1 -10 9.22 2.70 -6 1 -10 3.65 2.22 -6 -1 -10 7.41 2.50 6 1 -10 5.86 2.38 6 -1 -10 9.66 3.13 -6 -1 10 6.23 2.53 -6 1 10 3.96 2.41 -6 -1 10 9.49 3.20 6 -1 10 7.38 2.61 -6 1 10 12.39 3.36 6 -1 10 3.31 2.42 6 1 10 3.79 2.38 6 1 10 6.72 2.81 6 2 -10 56.43 5.52 -6 2 10 69.91 6.32 -6 -2 10 66.43 6.20 6 2 10 54.72 5.92 6 -2 10 57.70 6.07 -6 2 -10 72.56 6.91 -6 -2 -10 76.11 7.01 6 2 -10 75.93 6.39 6 -2 -10 63.17 6.17 -6 -2 10 67.58 6.90 6 2 10 66.91 6.11 -6 -2 -10 65.40 5.92 6 2 -10 80.66 7.98 6 -2 -10 74.04 7.49 -6 2 -10 55.43 6.03 -6 2 10 54.62 6.11 -6 2 10 56.54 6.60 6 2 10 55.25 6.02 6 -2 10 64.32 6.70 -6 -2 10 65.10 6.51 6 2 10 57.62 6.48 6 -2 10 60.82 6.19 -6 -2 10 70.96 6.93 6 3 10 3.40 2.27 6 -3 10 5.67 2.22 6 3 -10 4.85 1.90 -6 3 10 4.60 2.26 -6 -3 10 1.33 1.61 6 3 10 0.65 1.59 -6 -3 10 6.03 2.79 -6 -3 -10 6.36 2.49 6 3 -10 3.07 1.79 6 -3 -10 2.28 1.85 -6 -3 -10 6.84 2.13 6 -3 -10 1.92 2.20 6 3 10 4.26 2.67 -6 3 10 1.83 2.22 -6 3 10 0.82 1.75 6 3 10 -0.78 2.52 6 -3 10 0.74 1.88 -6 -3 10 3.43 2.59 6 -3 10 2.48 2.00 -6 -3 10 3.09 1.98 6 4 10 31.73 4.39 6 4 -10 28.56 3.86 -6 4 10 28.08 4.05 6 4 10 29.36 4.21 6 4 10 37.44 5.15 -6 -4 -10 39.98 5.13 6 4 -10 24.79 3.68 6 -4 -10 27.62 4.28 -6 -4 -10 30.37 3.95 6 -4 -10 29.75 4.99 6 4 10 25.77 4.53 -6 4 10 39.16 5.56 -6 4 10 28.36 4.51 6 -4 10 20.90 3.92 -6 -4 10 34.63 5.12 6 -4 10 33.33 4.89 -6 -4 10 27.58 4.29 6 5 -10 5.80 2.00 6 5 10 8.50 2.55 -6 5 10 9.57 3.29 6 5 10 4.88 2.55 6 5 -10 6.71 1.57 6 5 -10 9.62 2.39 6 -5 -10 4.09 2.57 6 -5 -10 8.63 3.01 6 5 10 7.80 2.81 -6 5 10 5.97 2.68 6 -5 10 6.06 2.61 -6 -5 10 7.87 2.75 -6 -5 10 7.63 2.55 6 6 10 15.88 3.67 -6 -6 10 15.63 2.65 6 6 -10 17.10 2.34 6 6 -10 17.42 2.89 6 -6 -10 14.43 3.76 6 -6 10 16.23 3.34 -6 -6 10 14.57 3.26 6 7 -10 2.08 1.46 6 7 -10 3.26 1.32 -6 -7 10 2.32 2.17 6 7 10 2.57 2.59 -6 7 -10 2.28 1.84 6 8 -10 18.52 2.68 -6 -8 10 16.36 3.49 -6 8 -10 21.86 4.18 6 9 -10 5.22 1.76 -6 -9 10 0.79 1.92 -6 9 -10 3.43 2.60 6 10 -10 44.11 4.49 7 0 -10 16.30 3.38 7 0 10 16.19 3.45 -7 0 -10 16.23 3.16 -7 0 10 18.24 3.77 -7 0 10 15.05 3.54 7 0 10 14.66 3.28 7 0 10 16.71 3.73 7 1 -10 1.36 1.74 7 1 -10 1.30 1.66 7 -1 -10 2.11 1.71 7 -1 10 0.71 1.82 7 1 10 2.80 2.04 -7 1 -10 0.74 1.98 -7 -1 -10 2.02 1.73 7 1 10 2.52 2.25 -7 1 10 0.89 2.17 -7 -1 10 3.78 2.03 -7 1 10 0.77 2.15 7 1 10 1.48 1.98 -7 -1 10 6.98 2.91 7 -1 10 2.90 2.03 7 -1 10 5.80 2.51 7 2 -10 -0.66 1.94 7 2 -10 1.87 1.67 7 -2 -10 1.47 1.57 7 2 10 -1.39 1.78 -7 -2 -10 0.64 1.47 7 -2 -10 -0.86 1.97 7 2 10 -2.24 2.18 7 2 10 0.84 1.67 7 -2 10 -0.72 1.93 -7 -2 10 0.75 1.82 -7 -2 10 -0.86 2.42 -7 2 10 0.78 2.00 -7 2 10 -0.90 2.53 7 -2 10 -0.83 1.89 7 3 -10 18.26 3.23 7 3 10 24.97 3.78 7 3 -10 24.45 3.67 7 -3 -10 19.88 3.77 -7 -3 -10 21.42 3.45 -7 -3 10 18.73 3.54 7 3 10 23.76 4.22 -7 3 10 25.42 4.21 7 3 10 19.78 3.64 -7 3 10 18.39 4.06 7 -3 10 23.06 3.92 -7 -3 10 26.77 4.46 -7 4 10 17.86 4.16 7 4 10 29.53 4.63 7 4 10 25.70 3.96 7 4 -10 23.27 3.35 7 -4 -10 27.84 4.47 7 4 -10 30.14 4.08 -7 4 10 20.30 4.06 7 -4 10 16.76 3.51 -7 -4 10 27.81 4.61 -7 -4 10 28.45 4.34 7 5 10 26.96 4.38 7 5 10 31.30 4.26 7 5 -10 47.86 4.58 7 -5 10 43.70 5.15 -7 -5 10 27.56 4.30 7 5 -10 39.09 4.76 7 6 -10 2.55 1.49 7 -6 10 0.76 1.73 -7 -6 10 2.24 1.60 7 6 10 4.88 2.28 -7 -7 10 14.23 3.18 8 0 10 13.51 3.18 -8 0 10 15.24 3.30 -8 0 10 18.66 4.03 -8 0 -10 10.69 2.92 8 0 -10 17.95 3.64 8 0 -10 13.97 3.23 8 0 -10 21.45 3.58 -8 -1 10 2.88 2.02 -8 1 10 0.74 1.88 -8 1 10 0.90 2.17 -8 -1 10 -3.52 2.85 8 -1 10 2.83 2.06 8 1 10 -0.72 2.01 -8 -1 -10 0.68 1.74 8 1 -10 2.37 1.91 8 1 -10 1.44 1.94 8 1 -10 1.92 1.64 8 -1 -10 1.41 1.89 -8 -2 10 28.64 4.47 -8 2 10 43.53 5.65 -8 -2 10 32.17 5.05 8 -2 10 40.19 4.86 -8 2 10 47.16 5.43 8 2 10 25.36 4.29 8 2 -10 33.36 4.19 8 -2 -10 45.70 5.28 -8 -2 -10 39.22 4.55 8 2 -10 44.17 5.27 8 2 -10 46.20 5.20 8 3 10 -0.74 1.98 8 -3 10 -0.70 1.80 -8 -3 10 2.61 2.63 -8 3 10 -0.92 1.83 -8 3 10 -0.76 1.95 8 3 -10 -0.57 1.61 8 -3 -10 0.77 2.15 8 3 -10 0.73 1.87 8 3 -10 0.70 1.79 8 4 -10 22.73 3.27 8 -4 10 24.74 3.98 8 4 -10 29.63 4.08 8 4 10 21.08 3.77 8 -5 10 0.72 1.84 8 5 -10 -0.68 1.82 8 5 10 -1.54 1.87 8 -6 10 6.61 2.60 8 6 10 9.43 3.06 -9 0 10 9.74 3.21 9 0 10 7.55 2.36 9 0 -10 5.30 2.41 9 1 10 0.69 2.02 -9 -1 10 7.03 2.66 -9 1 10 3.58 2.05 9 -1 10 8.21 2.60 9 1 -10 8.13 2.63 9 -1 -10 4.88 2.39 9 2 -10 -0.59 1.35 9 -2 -10 0.73 1.68 9 2 -10 1.51 2.21 9 -2 10 -0.68 1.46 9 2 10 -1.39 1.78 9 3 -10 0.55 1.34 9 -3 10 -0.68 1.56 9 3 10 0.71 1.90 9 3 -10 -0.73 1.55 9 -4 10 4.10 1.92 9 4 10 1.45 1.76 9 4 -10 4.15 2.31 9 -5 10 39.53 5.02 9 5 -10 50.00 5.34 9 5 10 39.80 5.15 9 6 10 -0.75 2.36 10 0 -10 72.58 6.36 10 0 10 71.62 6.46 10 1 -10 3.04 2.26 10 -1 -10 -0.69 1.76 10 -1 10 0.65 2.52 0 0 11 1.96 1.67 0 0 11 -0.54 1.65 0 0 11 -0.45 1.36 0 0 -11 1.57 1.55 0 0 -11 -0.87 1.57 0 0 11 1.81 1.80 0 -1 11 -1.59 1.54 0 1 11 -1.12 1.81 0 1 11 0.92 1.96 0 -1 11 -0.90 1.92 0 1 -11 0.77 1.53 0 -1 -11 -0.80 1.58 0 1 -11 0.89 2.03 0 -1 -11 0.85 1.54 0 -1 11 -1.31 2.18 0 -2 11 2.06 1.56 0 2 11 6.89 2.32 0 2 -11 6.28 2.54 0 2 11 6.46 2.59 0 -2 11 4.46 2.50 0 2 -11 3.04 2.04 0 -2 -11 4.06 2.18 0 2 -11 4.51 2.42 0 -2 -11 1.67 2.03 0 2 11 2.60 2.41 0 -2 11 -1.97 2.54 0 -3 11 -3.49 1.80 0 3 11 0.59 1.58 0 3 -11 0.82 1.88 0 -3 11 0.89 2.15 0 3 11 -2.26 2.28 0 3 -11 -0.75 1.93 0 3 -11 -1.84 2.35 0 -3 -11 0.82 2.21 0 3 11 -1.30 1.96 0 -3 11 -0.66 1.76 0 -4 -11 131.28 9.54 0 4 -11 100.27 8.90 0 -4 11 119.69 7.35 0 4 -11 115.04 8.64 0 4 11 120.13 9.06 0 -5 -11 0.79 1.70 0 5 -11 0.89 2.17 0 5 11 -2.34 2.09 0 5 -11 -0.74 1.59 0 6 -11 156.99 11.43 0 6 -11 170.09 10.74 0 6 11 163.74 10.90 0 -6 -11 170.13 10.87 0 -6 11 159.25 10.19 0 -7 11 2.80 2.04 0 7 -11 -0.97 2.35 0 7 11 -0.80 2.06 0 8 11 9.03 2.98 0 -8 11 9.12 2.61 0 -9 11 -0.70 1.89 0 -10 11 12.01 2.99 1 0 11 0.66 1.60 -1 0 11 1.29 1.48 1 0 11 0.56 1.27 -1 0 11 -1.62 1.45 1 0 11 -0.49 1.13 -1 0 -11 -0.79 1.92 1 0 -11 -0.78 1.66 -1 0 -11 -1.69 1.93 1 0 -11 -0.89 1.77 -1 0 11 -1.81 2.20 -1 0 11 -0.91 2.20 1 0 11 0.88 2.15 1 0 11 0.91 1.95 1 -1 11 12.58 3.09 -1 -1 11 17.47 3.37 1 -1 11 10.84 2.46 1 1 11 15.43 2.98 -1 -1 11 6.26 2.01 -1 1 11 14.39 2.78 1 1 11 11.54 2.32 -1 1 -11 14.04 3.11 -1 -1 -11 8.02 2.53 1 1 -11 11.47 2.98 1 -1 -11 11.09 3.09 -1 1 -11 6.89 2.43 -1 -1 -11 14.03 3.42 1 1 -11 15.44 3.76 1 -1 -11 18.49 3.98 1 1 11 7.33 2.69 1 -1 11 6.99 2.75 -1 -1 11 10.73 3.17 -1 1 11 10.97 3.15 -1 1 11 10.99 3.07 1 1 11 8.05 2.91 1 -1 11 8.99 2.93 -1 -1 11 15.26 3.42 1 2 11 26.91 4.21 1 -2 11 25.26 4.02 -1 2 11 32.18 4.29 -1 -2 11 27.90 4.20 1 2 11 32.79 4.09 -1 -2 11 30.94 3.73 -1 2 11 23.29 3.52 -1 2 -11 30.29 4.48 1 2 11 33.22 3.62 -1 2 -11 38.61 4.96 1 2 -11 34.64 4.72 1 -2 -11 33.96 4.85 -1 2 -11 32.50 5.00 1 2 -11 29.60 4.87 -1 -2 -11 30.01 4.73 1 -2 -11 26.83 4.46 1 2 11 31.43 4.98 -1 2 11 39.68 5.66 1 -2 11 25.26 4.55 1 -2 11 35.80 5.10 -1 -2 11 40.78 5.44 1 2 11 24.53 4.62 -1 3 11 33.59 5.30 -1 -3 11 26.54 4.55 1 3 11 32.37 4.32 -1 -3 11 30.38 3.61 -1 3 11 32.05 4.01 -1 3 -11 31.95 4.67 1 3 -11 20.73 3.92 -1 3 -11 37.63 5.25 1 3 -11 24.48 4.40 -1 -3 -11 26.19 4.39 1 -3 -11 28.09 4.70 1 3 11 36.64 4.54 -1 3 11 30.50 4.67 1 3 11 21.85 3.84 -1 3 -11 38.37 4.93 1 3 -11 32.66 4.50 -1 4 11 26.01 4.45 1 4 11 11.45 3.06 -1 4 -11 25.97 4.14 1 4 -11 18.34 3.55 -1 -4 -11 21.77 4.02 1 -4 -11 21.89 3.95 -1 -4 11 18.40 2.98 -1 4 -11 17.19 3.67 1 4 -11 17.04 4.01 -1 5 11 4.14 2.32 1 5 11 2.91 2.50 1 5 -11 5.08 2.12 -1 -5 11 6.80 2.01 -1 5 -11 0.86 1.96 1 5 -11 11.16 3.28 -1 -5 -11 5.32 2.22 1 -5 -11 1.66 2.24 -1 -5 11 5.18 2.16 -1 6 11 9.25 3.12 1 6 -11 10.09 2.68 1 6 11 13.29 3.16 -1 6 -11 1.79 2.18 1 6 -11 3.86 2.35 -1 -6 -11 1.48 2.08 1 -6 -11 5.73 2.48 -1 -6 11 8.90 2.88 1 7 -11 5.01 2.02 -1 7 11 7.69 2.86 1 7 11 8.27 2.93 -1 7 -11 16.84 3.94 1 -7 -11 8.01 2.83 -1 -7 11 12.66 3.14 1 -7 11 11.75 2.75 1 8 11 18.42 3.78 1 -8 11 23.44 3.66 -1 -8 11 21.73 3.79 1 -9 11 37.07 4.57 2 0 11 0.54 1.44 2 0 -11 0.77 1.77 -2 0 11 -0.54 1.37 -2 0 -11 0.82 1.76 2 0 -11 0.92 1.67 -2 0 11 -0.90 2.07 2 0 11 -0.87 3.16 2 1 11 54.08 5.04 -2 1 -11 53.85 5.99 2 1 -11 48.64 5.77 2 -1 -11 77.48 7.02 -2 -1 11 50.88 4.87 -2 1 11 69.41 5.64 -2 1 -11 62.29 6.62 -2 -1 -11 60.31 6.38 2 1 -11 60.91 6.83 2 -1 -11 57.19 6.59 2 -1 11 51.74 6.25 -2 -1 11 76.28 7.43 2 1 11 61.26 6.81 -2 1 11 65.64 7.13 2 2 11 87.93 6.33 -2 2 -11 100.02 8.17 2 2 -11 97.81 7.84 2 -2 -11 94.61 8.05 2 2 11 82.60 6.93 -2 2 -11 83.13 7.15 -2 -2 11 96.34 6.57 -2 2 11 94.46 6.92 -2 2 -11 94.66 8.25 -2 -2 -11 87.21 7.85 2 2 -11 93.37 8.60 2 -2 -11 96.58 8.45 2 2 11 95.08 8.59 -2 -2 11 115.28 9.12 -2 2 11 92.04 8.54 2 -2 11 90.30 8.33 2 3 11 7.07 1.93 2 3 11 2.61 2.18 2 3 -11 11.75 3.21 -2 -3 11 8.27 2.09 -2 3 -11 8.11 2.54 2 3 -11 8.16 3.12 -2 3 -11 5.27 2.14 -2 -3 -11 6.15 2.50 2 -3 -11 8.87 3.05 -2 3 11 8.38 3.02 -2 -3 11 6.18 2.48 2 4 11 172.67 9.47 -2 -4 11 195.66 11.78 -2 4 -11 170.20 11.35 2 4 -11 173.50 12.07 -2 -4 11 203.34 9.83 2 4 -11 185.82 11.22 -2 4 11 164.19 11.48 2 4 11 175.20 10.56 -2 -4 -11 185.44 11.32 2 -4 -11 157.53 11.40 -2 -4 11 203.02 12.56 -2 5 11 27.09 4.68 2 5 11 24.82 3.88 2 5 -11 37.03 4.88 -2 -5 11 28.86 3.46 -2 5 -11 43.48 5.40 2 5 -11 32.98 5.24 -2 -5 -11 43.05 5.10 2 -5 -11 34.71 5.06 -2 -5 11 38.17 4.98 2 6 11 32.08 4.43 -2 6 -11 32.79 4.89 2 6 -11 41.04 5.98 2 -6 -11 29.13 4.66 -2 -6 11 28.20 4.64 2 -7 -11 0.84 1.80 2 7 -11 0.69 1.69 2 7 11 -0.70 1.69 -2 7 -11 2.72 2.31 2 8 -11 -1.37 1.47 2 8 11 -1.42 1.91 2 9 11 3.63 2.43 3 0 11 -0.58 1.75 3 0 -11 -0.77 1.77 -3 0 11 0.53 1.37 -3 0 -11 -0.80 1.95 3 0 -11 -2.86 2.44 -3 0 11 -0.90 2.06 3 0 11 -1.72 2.87 3 1 11 177.77 10.01 3 1 -11 187.39 11.45 3 -1 -11 202.31 11.99 3 1 11 171.72 10.04 -3 -1 11 173.51 9.55 -3 1 11 189.21 10.05 -3 1 -11 163.49 11.37 -3 -1 -11 172.95 11.19 3 1 -11 200.05 12.86 3 -1 -11 164.76 11.92 3 -1 11 167.52 11.51 3 1 11 163.71 11.52 -3 -1 11 174.39 11.85 -3 1 11 185.17 12.26 3 2 11 6.70 2.13 -3 -2 11 5.55 1.97 -3 2 11 3.97 1.84 3 2 11 7.65 2.34 3 2 -11 8.14 2.47 3 -2 -11 4.86 2.28 -3 2 -11 8.43 2.65 -3 -2 -11 3.06 2.15 3 -2 -11 9.31 3.20 -3 2 11 3.67 2.35 3 2 11 7.10 2.59 3 -2 11 5.94 2.75 -3 -2 11 9.74 3.13 3 3 11 -0.55 1.54 -3 -3 11 0.81 1.97 -3 -3 11 0.49 1.31 3 3 11 -0.59 2.15 3 3 -11 0.73 1.76 -3 3 -11 0.86 2.21 -3 -3 -11 -0.75 2.18 3 -3 -11 1.84 1.82 -3 3 11 -0.93 2.25 -3 -3 11 0.88 2.01 3 4 11 15.87 2.84 -3 -4 11 20.36 3.98 -3 4 11 19.90 4.23 3 4 11 15.04 3.08 3 4 -11 18.50 3.39 -3 -4 11 23.61 4.45 -3 -4 -11 15.92 3.35 3 -4 -11 19.23 4.15 -3 -4 11 18.39 2.95 -3 4 -11 9.65 2.92 3 4 -11 17.62 3.91 3 5 11 15.89 3.12 3 5 -11 26.53 4.09 3 5 11 25.56 3.53 -3 -5 11 26.23 3.18 -3 5 -11 20.43 3.87 3 5 -11 19.18 4.37 -3 -5 -11 30.08 4.21 3 -5 -11 22.61 4.44 3 6 -11 3.43 1.92 3 6 11 4.98 2.37 -3 6 -11 2.49 2.02 3 -6 -11 3.59 2.29 3 7 -11 8.76 2.64 3 7 11 15.25 3.11 -3 7 -11 18.39 4.02 3 -7 -11 11.53 3.46 3 -8 -11 18.35 4.10 3 8 -11 19.80 3.42 3 8 11 16.92 3.25 3 9 -11 10.36 2.53 -4 0 11 0.54 1.69 4 0 11 1.86 1.66 4 0 -11 0.77 1.64 -4 0 -11 0.79 1.80 -4 0 11 -1.78 1.91 4 0 11 -0.85 2.07 -4 -1 11 12.06 2.55 -4 1 11 13.86 2.80 4 1 11 15.86 2.95 4 1 11 17.83 3.09 4 1 -11 18.00 3.56 4 -1 -11 18.86 3.62 -4 1 -11 11.36 3.11 -4 -1 -11 16.87 3.42 -4 -1 11 21.31 4.02 -4 1 11 9.01 2.76 4 -1 11 16.82 3.69 4 1 11 14.65 3.51 4 2 -11 57.98 5.38 -4 -2 11 50.92 4.78 4 2 11 54.74 5.32 4 2 -11 59.27 5.98 4 2 11 54.22 5.04 -4 2 -11 55.06 6.17 -4 -2 -11 53.90 5.87 -4 2 11 54.55 6.44 -4 -2 11 46.64 5.87 -4 -3 11 0.98 1.49 4 3 11 0.60 1.44 4 3 11 -0.53 2.14 4 3 -11 -0.71 1.92 -4 -3 -11 -0.72 1.85 -4 -3 11 -0.87 2.11 -4 -4 11 94.71 6.30 4 4 11 90.56 6.83 4 4 11 92.80 6.70 4 4 -11 96.20 7.61 -4 -4 -11 67.30 6.66 -4 -4 11 86.81 7.99 4 5 -11 30.62 4.27 4 5 11 19.10 3.22 4 5 11 28.88 3.92 -4 -5 11 32.41 3.59 4 6 -11 52.62 5.63 4 7 -11 1.95 1.89 4 8 -11 4.42 2.17 5 0 11 1.32 1.30 5 0 -11 2.28 2.04 -5 0 -11 -0.78 1.89 -5 0 11 -0.88 2.13 -5 -1 11 36.77 4.14 5 -1 11 39.38 4.72 5 1 11 22.12 3.78 5 1 -11 34.90 4.80 5 -1 -11 39.12 5.20 -5 1 -11 37.67 5.04 -5 -1 -11 35.44 4.83 -5 -1 11 34.11 5.00 -5 1 11 33.74 5.23 5 2 -11 67.72 6.06 -5 -2 11 71.25 5.65 5 2 11 64.97 5.96 5 2 -11 67.82 6.43 -5 -2 -11 74.46 6.84 -5 2 -11 55.59 6.32 -5 -2 11 61.74 6.81 -5 2 11 70.84 7.19 -5 -3 11 6.51 2.19 5 3 11 4.46 2.01 5 3 -11 7.00 2.27 -5 -3 -11 6.37 2.50 -5 -3 11 5.20 2.72 5 4 -11 4.75 1.99 5 4 11 9.53 2.53 -5 -4 11 10.64 2.23 -5 -4 11 6.87 2.70 5 5 -11 9.25 2.58 5 5 11 10.13 2.52 -5 -5 11 8.37 2.14 5 6 -11 13.42 2.90 5 7 -11 9.91 2.76 -6 0 -11 0.77 1.97 -6 0 11 -0.86 2.09 6 0 -11 0.76 1.50 -6 -1 11 2.57 2.30 -6 1 11 -0.87 1.99 -6 1 -11 1.60 1.83 -6 -1 -11 -0.75 1.71 6 1 -11 -0.67 1.63 6 1 -11 -0.73 1.77 -6 -2 11 0.85 1.95 -6 2 11 -0.88 1.88 6 2 -11 1.41 1.71 -6 -2 -11 -1.44 2.01 6 2 -11 2.61 2.18 6 3 -11 9.53 2.60 -6 -3 11 9.35 2.93 -6 -3 11 9.23 2.21 6 4 -11 12.52 2.74 -6 -4 11 11.88 3.24 -6 -4 11 13.86 2.68 6 5 -11 7.59 2.52 6 6 -11 67.01 5.95 -7 0 -11 0.77 1.76 -7 0 11 0.83 2.02 -7 -1 -11 53.39 5.81 7 1 -11 55.83 5.91 -7 1 11 53.09 6.21 -7 -1 11 67.98 6.88 7 2 -11 31.72 4.47 7 2 -11 37.59 4.75 -7 -2 11 32.16 5.00 7 3 -11 0.66 1.85 -7 -3 11 3.29 2.40 7 4 -11 7.56 2.56 8 2 -11 21.34 3.67 0 2 12 32.64 4.74 0 3 12 -0.80 2.34 0 4 -12 1.81 2.20 1 2 12 -1.49 2.48 -1 -3 12 55.25 5.05 1 3 12 38.94 5.15 1 4 12 46.20 5.52 -1 -4 -12 48.24 5.85 1 5 12 28.31 4.50 2 1 12 2.06 2.07 2 2 12 33.68 4.76 2 3 12 27.72 4.21 -2 -3 -12 18.48 3.78 2 4 12 7.69 2.53 -2 -4 -12 3.27 2.20 2 5 12 -0.71 1.89 2 6 12 0.71 1.73 3 -1 12 -0.62 1.65 3 1 12 -0.63 1.82 -3 -3 -12 30.21 4.66 4 1 12 26.53 3.83 TITL Exp_2124 Mariusz Mn_en_Cl_250K full sphere in Pbcn REM Pbcn (#60, found as Pnca in bca setting) CELL 0.71073 11.937237 14.309241 8.863661 90.0000 90.0000 90.0000 ZERR 6.00 0.000185 0.000219 0.000115 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y+1/2, z+1/2 SYMM -x, y,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H N Cl Mn UNIT 36.00 144.00 36.00 12.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 68428 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, 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 Mn1 Mn 0.500000 0.69602(2) 0.250000 0.03131(8) Uani 1 2 d S T P . . Cl1 Cl 0.32319(2) 0.63664(2) 0.76367(3) 0.04123(9) Uani 1 1 d . . . . . O1 O 0.500000 0.79845(10) 0.750000 0.0548(4) Uani 1 2 d S T P . . N7 N 0.33360(7) 0.68520(6) 0.12960(9) 0.03567(19) Uani 1 1 d . . . . . H7A H 0.294251 0.738181 0.143265 0.043 Uiso 1 1 calc R U . . . H7B H 0.345090 0.677673 0.029989 0.043 Uiso 1 1 calc R U . . . N4 N 0.40317(7) 0.59012(6) 0.39644(9) 0.03825(19) Uani 1 1 d . . . . . H4A H 0.426400 0.531571 0.376534 0.046 Uiso 1 1 calc R U . . . H4B H 0.414616 0.601921 0.494980 0.046 Uiso 1 1 calc R U . . . N8 N 0.44607(8) 0.82244(6) 0.39345(10) 0.0406(2) Uani 1 1 d . . . . . H8A H 0.371218 0.829451 0.388871 0.049 Uiso 1 1 calc R U . . . H8B H 0.465399 0.813190 0.490447 0.049 Uiso 1 1 calc R U . . . C5 C 0.28339(9) 0.60036(8) 0.35899(12) 0.0393(2) Uani 1 1 d . . . . . H5A H 0.253777 0.657502 0.405066 0.047 Uiso 1 1 calc R U . . . H5B H 0.241258 0.547069 0.399021 0.047 Uiso 1 1 calc R U . . . C6 C 0.26979(9) 0.60500(7) 0.18932(12) 0.0391(2) Uani 1 1 d . . . . . H6A H 0.297202 0.546988 0.143576 0.047 Uiso 1 1 calc R U . . . H6B H 0.190356 0.611901 0.163734 0.047 Uiso 1 1 calc R U . . . C9 C 0.50164(9) 0.90686(8) 0.33521(16) 0.0470(3) Uani 1 1 d . . . . . H9A H 0.579594 0.908424 0.369783 0.056 Uiso 1 1 calc R U . . . H9B H 0.463597 0.962637 0.373831 0.056 Uiso 1 1 calc R U . . . H1O H 0.4475(16) 0.7602(13) 0.7569(18) 0.074(6) Uiso 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 Mn1 0.03655(13) 0.03574(13) 0.02164(12) 0.000 -0.00028(7) 0.000 Cl1 0.05040(17) 0.04057(15) 0.03274(14) -0.00380(9) 0.00200(9) -0.00064(11) O1 0.0501(8) 0.0486(8) 0.0658(10) 0.000 -0.0033(6) 0.000 N7 0.0457(5) 0.0372(4) 0.0240(4) 0.0008(3) -0.0046(3) 0.0021(3) N4 0.0477(5) 0.0423(4) 0.0248(4) 0.0045(3) -0.0006(3) -0.0001(4) N8 0.0426(5) 0.0504(5) 0.0287(4) -0.0061(4) -0.0004(4) 0.0049(4) C5 0.0429(5) 0.0410(5) 0.0341(5) 0.0019(4) 0.0056(4) -0.0014(4) C6 0.0432(5) 0.0378(5) 0.0361(5) -0.0021(4) -0.0058(4) -0.0020(4) C9 0.0508(7) 0.0406(6) 0.0497(7) -0.0105(5) -0.0060(5) 0.0013(5) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N7 Mn1 N7 172.15(4) 3_655 . ? N7 Mn1 N8 92.22(3) 3_655 . ? N7 Mn1 N8 93.94(3) . . ? N7 Mn1 N8 93.94(3) 3_655 3_655 ? N7 Mn1 N8 92.22(3) . 3_655 ? N8 Mn1 N8 76.46(5) . 3_655 ? N7 Mn1 N4 97.46(3) 3_655 . ? N7 Mn1 N4 77.31(3) . . ? N8 Mn1 N4 93.74(3) . . ? N8 Mn1 N4 165.27(3) 3_655 . ? N7 Mn1 N4 77.31(3) 3_655 3_655 ? N7 Mn1 N4 97.46(3) . 3_655 ? N8 Mn1 N4 165.27(3) . 3_655 ? N8 Mn1 N4 93.74(3) 3_655 3_655 ? N4 Mn1 N4 97.84(5) . 3_655 ? H1O O1 H1O 98(3) . 3_656 ? C6 N7 Mn1 109.73(6) . . ? C6 N7 H7A 109.7 . . ? Mn1 N7 H7A 109.7 . . ? C6 N7 H7B 109.7 . . ? Mn1 N7 H7B 109.7 . . ? H7A N7 H7B 108.2 . . ? C5 N4 Mn1 107.09(6) . . ? C5 N4 H4A 110.3 . . ? Mn1 N4 H4A 110.3 . . ? C5 N4 H4B 110.3 . . ? Mn1 N4 H4B 110.3 . . ? H4A N4 H4B 108.6 . . ? C9 N8 Mn1 108.97(7) . . ? C9 N8 H8A 109.9 . . ? Mn1 N8 H8A 109.9 . . ? C9 N8 H8B 109.9 . . ? Mn1 N8 H8B 109.9 . . ? H8A N8 H8B 108.3 . . ? N4 C5 C6 109.38(8) . . ? N4 C5 H5A 109.8 . . ? C6 C5 H5A 109.8 . . ? N4 C5 H5B 109.8 . . ? C6 C5 H5B 109.8 . . ? H5A C5 H5B 108.2 . . ? N7 C6 C5 109.57(8) . . ? N7 C6 H6A 109.8 . . ? C5 C6 H6A 109.8 . . ? N7 C6 H6B 109.8 . . ? C5 C6 H6B 109.8 . . ? H6A C6 H6B 108.2 . . ? N8 C9 C9 109.81(8) . 3_655 ? N8 C9 H9A 109.7 . . ? C9 C9 H9A 109.7 3_655 . ? N8 C9 H9B 109.7 . . ? C9 C9 H9B 109.7 3_655 . ? H9A C9 H9B 108.2 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 N7 2.2602(8) 3_655 ? Mn1 N7 2.2602(8) . ? Mn1 N8 2.3030(9) . ? Mn1 N8 2.3030(9) 3_655 ? Mn1 N4 2.3058(8) . ? Mn1 N4 2.3059(8) 3_655 ? O1 H1O 0.834(19) . ? O1 H1O 0.834(19) 3_656 ? N7 C6 1.4756(14) . ? N7 H7A 0.9000 . ? N7 H7B 0.9000 . ? N4 C5 1.4751(14) . ? N4 H4A 0.9000 . ? N4 H4B 0.9000 . ? N8 C9 1.4716(16) . ? N8 H8A 0.9000 . ? N8 H8B 0.9000 . ? C5 C6 1.5141(15) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C9 C9 1.511(3) 3_655 ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N7 H7A Cl1 0.90 2.51 3.3785(9) 161.6 2_564 yes N7 H7B Cl1 0.90 2.45 3.3194(9) 163.5 1_554 yes N4 H4A Cl1 0.90 2.88 3.5812(9) 135.5 7_565 yes N4 H4B Cl1 0.90 2.67 3.4568(9) 147.1 . yes N8 H8A Cl1 0.90 2.62 3.4636(10) 156.9 2_564 yes N8 H8B O1 0.90 2.35 3.2435(9) 174.2 . yes C6 H6A Cl1 0.98 2.85 3.5771(11) 131.5 7_565 yes O1 H1O Cl1 0.834(19) 2.310(19) 3.1354(11) 170.7(17) . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Mn1 N4 C5 C6 45.52(9) . . . . ? Mn1 N7 C6 C5 40.61(9) . . . . ? N4 C5 C6 N7 -59.32(11) . . . . ? Mn1 N8 C9 C9 42.60(12) . . . 3_655 ?