#------------------------------------------------------------------------------ #$Date: 2016-02-28 02:20:12 +0200 (Sun, 28 Feb 2016) $ #$Revision: 177044 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/12/49/4124928.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_4124928 loop_ _publ_author_name 'Xie, Da' 'King, Tyler L.' 'Banerjee, Arnab' 'Kohli, Vikraant' 'Que, Emily L.' _publ_section_title ; Exploiting Copper Redox for (19)F Magnetic Resonance-Based Detection of Cellular Hypoxia. ; _journal_name_full 'Journal of the American Chemical Society' _journal_paper_doi 10.1021/jacs.5b13215 _journal_year 2016 _chemical_formula_moiety 'C10 H12 N6 F6 S2 2-, Cu 2+, 1/2 C7 H8' _chemical_formula_sum 'C13.5 H16 Cu F6 N6 S2' _chemical_formula_weight 503.98 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _cell_angle_alpha 72.361(2) _cell_angle_beta 82.014(2) _cell_angle_gamma 89.406(2) _cell_formula_units_Z 2 _cell_length_a 8.7222(2) _cell_length_b 9.0474(3) _cell_length_c 13.4007(4) _cell_measurement_reflns_used 7593 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 74.8 _cell_measurement_theta_min 5.11 _cell_volume 997.44(5) _computing_cell_refinement 'CrysAlisPro V 1.171.37.31, Agilent Technologies' _computing_data_collection 'CrysAlisPro V 1.171.37.31, Agilent Technologies' _computing_data_reduction 'CrysAlisPro V 1.171.37.31, Agilent Technologies' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material 'XL SHELXTL/PC, Siemens Analytical' _computing_structure_refinement 'Shelxl-2013, Sheldrick, G. M.' _computing_structure_solution ; SUPERFLIP. Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790. ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Agilent SuperNova with AtlasS2 CCD' _diffrn_measurement_method \w-scans _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0242 _diffrn_reflns_av_unetI/netI 0.0205 _diffrn_reflns_laue_measured_fraction_full 1.000 _diffrn_reflns_laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 13462 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.893 _diffrn_reflns_theta_min 3.497 _diffrn_source 'microfcus sealed tube' _exptl_absorpt_coefficient_mu 4.143 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.860 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.678 _exptl_crystal_description lath _exptl_crystal_F_000 508 _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.035 _refine_diff_density_max 0.823 _refine_diff_density_min -0.680 _refine_diff_density_rms 0.077 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.926 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 272 _refine_ls_number_reflns 4100 _refine_ls_number_restraints 109 _refine_ls_restrained_S_all 0.923 _refine_ls_R_factor_all 0.0381 _refine_ls_R_factor_gt 0.0360 _refine_ls_shift/su_max 0.024 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+1.4695P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0989 _refine_ls_wR_factor_ref 0.1012 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3844 _reflns_number_total 4100 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja5b13215_si_002.cif _cod_data_source_block shelx _cod_original_formula_sum 'C13.50 H16 Cu F6 N6 S2' _cod_database_code 4124928 _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 0.436 _shelx_estimated_absorpt_t_max 0.869 _shelxl_version_number 2013-4 _shelx_res_file ; TITL RX-CuATSM-F6 in P-1 #2 red laths CELL 1.54184 8.7222 9.0474 13.4007 72.361 82.014 89.406 ZERR 2.00 0.0002 0.0003 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H CU F N S UNIT 27 32 2 12 12 4 MERG 2 sadi .01 c1a c2a c1a c6a c2a c3a c3a c4a c4a c5a c5a c6a sadi .01 c1a c3a c1a c5a c2a c4a c2a c6a c3a c5a c4a c6a sadi .01 c1a c4a c2a c5a c3a c6a flat .01 c1a > c7a flat .01 c1b > c7b dfix 1.5 .01 c1a c7a simu .01 c1a > c7a FMAP 2 omit -6 -4 9 PLAN 20 SIZE 0.035 0.120 0.240 ACTA BOND $H CONF LIST 4 L.S. 8 TEMP -173.00 WGHT 0.064700 1.469500 FVAR 4.27570 0.57064 0.04563 CU1 3 0.426440 0.274973 0.446480 11.00000 0.01333 0.02152 = 0.01724 -0.00404 -0.00153 -0.00310 S1 6 0.201178 0.141612 0.473667 11.00000 0.01461 0.02530 = 0.02137 -0.00397 -0.00318 -0.00422 S2 6 0.448336 0.463172 0.290879 11.00000 0.01836 0.02895 = 0.01953 -0.00179 -0.00303 -0.00378 F1 4 0.062166 -0.378265 0.898240 11.00000 0.08830 0.02362 = 0.02723 0.00034 0.00513 -0.00649 F2 4 -0.101763 -0.249077 0.803625 11.00000 0.03850 0.06819 = 0.07998 0.01710 0.03153 0.01310 F3 4 0.073964 -0.129665 0.852097 11.00000 0.18647 0.02474 = 0.03448 -0.01345 0.02718 -0.01319 F4 4 0.996245 0.593264 0.223287 11.00000 0.02986 0.02599 = 0.05160 -0.01307 -0.00034 -0.00175 F5 4 1.064767 0.833534 0.186265 11.00000 0.02892 0.03053 = 0.04520 -0.00470 -0.00485 -0.01302 F6 4 0.938978 0.759287 0.081680 11.00000 0.03209 0.07186 = 0.02496 -0.01739 0.00339 -0.00368 N1 5 0.134048 -0.114983 0.632853 11.00000 0.01796 0.02460 = 0.02390 -0.00509 -0.00154 -0.00474 AFIX 43 H1N 2 0.045983 -0.107156 0.606879 11.00000 -1.20000 AFIX 0 N2 5 0.369003 -0.004360 0.632560 11.00000 0.01771 0.02076 = 0.01947 -0.00558 0.00010 -0.00351 N3 5 0.466983 0.120986 0.578282 11.00000 0.01550 0.01840 = 0.01729 -0.00526 -0.00080 -0.00127 N4 5 0.617732 0.366480 0.466365 11.00000 0.01443 0.02053 = 0.01908 -0.00679 0.00100 -0.00306 N5 5 0.688197 0.499770 0.395797 11.00000 0.01703 0.02037 = 0.02111 -0.00470 0.00072 -0.00352 N6 5 0.670746 0.680269 0.236477 11.00000 0.02344 0.02410 = 0.02158 -0.00212 -0.00063 -0.00314 AFIX 43 H6N 2 0.625706 0.711013 0.179128 11.00000 -1.20000 AFIX 0 C1 1 0.046176 -0.250773 0.818815 11.00000 0.06051 0.01911 = 0.03052 -0.00304 0.01169 0.00004 C2 1 0.153538 -0.248934 0.721193 11.00000 0.02260 0.02066 = 0.02810 -0.00521 0.00090 -0.00257 AFIX 23 H2A 2 0.261818 -0.249243 0.735667 11.00000 -1.20000 H2B 2 0.134290 -0.344229 0.702484 11.00000 -1.20000 AFIX 0 C3 1 0.243691 -0.000798 0.587776 11.00000 0.01817 0.02048 = 0.01958 -0.00883 0.00043 -0.00129 C4 1 0.589217 0.148813 0.615546 11.00000 0.01646 0.02366 = 0.01753 -0.00732 -0.00070 0.00015 C5 1 0.680777 0.290236 0.547819 11.00000 0.01409 0.02505 = 0.01864 -0.00874 0.00002 -0.00100 C6 1 0.613467 0.549290 0.313678 11.00000 0.01788 0.02199 = 0.01979 -0.00663 0.00369 -0.00083 C7 1 0.801121 0.771550 0.243348 11.00000 0.02840 0.02071 = 0.02532 -0.00685 0.00133 -0.00470 AFIX 23 H7A 2 0.814148 0.749806 0.318616 11.00000 -1.20000 H7B 2 0.779502 0.883019 0.215237 11.00000 -1.20000 AFIX 0 C8 1 0.949332 0.738544 0.183143 11.00000 0.02503 0.02597 = 0.02590 -0.00653 -0.00068 -0.00612 C9 1 0.634741 0.053843 0.718277 11.00000 0.02393 0.02967 = 0.01966 -0.00446 -0.00612 -0.00264 AFIX 137 H9A 2 0.619618 0.112934 0.769059 11.00000 -1.50000 H9B 2 0.744000 0.028132 0.707612 11.00000 -1.50000 H9C 2 0.570556 -0.042015 0.745743 11.00000 -1.50000 AFIX 0 C10 1 0.831749 0.334826 0.572634 11.00000 0.01597 0.03082 = 0.02920 -0.00655 -0.00463 -0.00332 AFIX 137 H10A 2 0.908415 0.257624 0.564950 11.00000 -1.50000 H10B 2 0.818605 0.339344 0.645467 11.00000 -1.50000 H10C 2 0.867496 0.436830 0.523802 11.00000 -1.50000 AFIX 0 PART -1 C1A 1 0.536274 0.175600 1.010280 20.50000 31.00000 C2A 1 0.382733 0.135647 1.011490 20.50000 31.00000 AFIX 43 H2A1 2 0.303710 0.206613 1.017902 20.50000 -1.20000 AFIX 0 C3A 1 0.345093 -0.008735 1.003276 20.50000 31.00000 AFIX 43 H3A 2 0.240012 -0.036271 1.004097 20.50000 -1.20000 AFIX 0 C4A 1 0.460093 -0.113018 0.993877 20.50000 31.00000 AFIX 43 H4A 2 0.433971 -0.211637 0.988346 20.50000 -1.20000 AFIX 0 C5A 1 0.613747 -0.072030 0.992621 20.50000 31.00000 AFIX 43 H5A 2 0.692984 -0.142684 0.985962 20.50000 -1.20000 AFIX 0 C6A 1 0.651734 0.072716 1.001126 20.50000 31.00000 AFIX 43 H6A 2 0.756648 0.100469 1.000626 20.50000 -1.20000 AFIX 0 C7A 1 0.613072 0.313115 1.016516 20.50000 31.00000 AFIX 33 H7A1 2 0.535942 0.390542 1.022756 20.50000 -1.50000 H7A2 2 0.687753 0.356105 0.952435 20.50000 -1.50000 H7A3 2 0.667465 0.285706 1.078576 20.50000 -1.50000 AFIX 0 PART -2 same .01 c1a > c7a C1B 1 0.441189 0.167849 1.012590 -20.50000 31.00000 C2B 1 0.344866 0.047353 1.012201 -20.50000 31.00000 AFIX 43 H2B1 2 0.236155 0.060540 1.017420 -20.50000 -1.20000 AFIX 0 C3B 1 0.404134 -0.092409 1.004328 -20.50000 31.00000 AFIX 43 H3B 2 0.336124 -0.173785 1.004386 -20.50000 -1.20000 AFIX 0 C4B 1 0.564031 -0.113294 0.996312 -20.50000 31.00000 AFIX 43 H4B 2 0.606457 -0.207882 0.990328 -20.50000 -1.20000 AFIX 0 C5B 1 0.658487 0.007976 0.997365 -20.50000 31.00000 AFIX 43 H5B 2 0.767099 -0.005675 0.992820 -20.50000 -1.20000 AFIX 0 C6B 1 0.601614 0.148712 1.004767 -20.50000 31.00000 AFIX 43 H6B 2 0.669778 0.230073 1.004535 -20.50000 -1.20000 AFIX 0 C7B 1 0.422943 0.323416 1.019209 -20.50000 31.00000 AFIX 33 H7B1 2 0.524882 0.370318 1.016316 -20.50000 -1.50000 H7B2 2 0.358650 0.320013 1.085985 -20.50000 -1.50000 H7B3 2 0.372903 0.385594 0.959822 -20.50000 -1.50000 AFIX 0 HKLF 4 REM RX-CuATSM-F6 in P-1 #2 red laths REM R1 = 0.0360 for 3844 Fo > 4sig(Fo) and 0.0381 for all 4100 data REM 272 parameters refined using 109 restraints END WGHT 0.0539 1.0943 REM Highest difference peak 0.823, deepest hole -0.680, 1-sigma level 0.077 Q1 1 0.4202 -0.2414 0.9832 11.00000 0.05 0.82 Q2 1 0.5881 0.4021 1.0013 11.00000 0.05 0.48 Q3 1 0.4294 0.3294 0.3638 11.00000 0.05 0.48 Q4 1 0.6139 0.5105 0.9935 11.00000 0.05 0.45 Q5 1 0.2259 0.0793 0.5389 11.00000 0.05 0.45 Q6 1 0.4436 0.2322 0.5228 11.00000 0.05 0.39 Q7 1 0.4278 -0.0140 1.0057 11.00000 0.05 0.38 Q8 1 0.6488 0.6129 0.2719 11.00000 0.05 0.38 Q9 1 0.0981 -0.2370 0.7648 11.00000 0.05 0.37 Q10 1 0.6433 0.2257 0.5837 11.00000 0.05 0.35 Q11 1 0.6115 0.1070 0.6633 11.00000 0.05 0.33 Q12 1 0.6542 0.5177 0.3513 11.00000 0.05 0.32 Q13 1 -0.0177 -0.1417 0.8366 11.00000 0.05 0.32 Q14 1 0.4939 -0.0433 0.9973 11.00000 0.05 0.32 Q15 1 0.9595 0.6208 0.1656 11.00000 0.05 0.32 Q16 1 0.8657 0.7535 0.2207 11.00000 0.05 0.32 Q17 1 -0.0754 -0.1760 0.8034 11.00000 0.05 0.30 Q18 1 0.4399 0.4940 0.2145 11.00000 0.05 0.29 Q19 1 0.3975 0.0357 0.6162 11.00000 0.05 0.29 Q20 1 -0.0558 -0.2765 0.8404 11.00000 0.05 0.29 ; _shelx_res_checksum 32100 _shelx_hkl_file ; 0 0 -1 127775. 2224.78 22 0 0 -1 127637. 2230.05 3 0 0 1 123425. 2201.85 19 0 0 2 10540.5 283.867 23 0 0 2 10669.4 244.673 19 0 0 -2 10920.1 279.588 22 0 0 -2 11035.3 291.804 3 0 0 -3 22673.0 545.752 22 0 0 -3 23113.9 543.937 5 0 0 3 22793.3 484.008 19 0 0 -3 24025.0 566.575 3 0 0 3 21829.6 547.924 23 0 0 -4 44218.7 985.502 5 0 0 4 43968.9 894.397 19 0 0 -4 44826.9 996.788 22 0 0 4 44959.4 1010.40 23 0 0 -4 47499.0 1021.57 3 0 0 5 26180.0 700.998 23 0 0 5 24309.9 556.897 19 0 0 5 24774.5 697.872 20 0 0 -5 25821.2 697.002 3 0 0 -5 23822.0 655.785 5 0 0 6 4701.43 277.361 23 0 0 -6 4474.95 251.327 5 0 0 -6 4630.47 274.144 3 0 0 6 4475.08 275.999 20 0 0 -7 32448.6 961.968 3 0 0 7 35263.2 989.468 20 0 0 7 34587.0 971.372 23 0 0 -7 30797.9 884.302 5 0 0 -8 11746.1 545.731 3 0 0 8 12402.8 566.318 20 0 0 8 11494.6 540.031 23 0 0 9 8958.58 502.893 23 0 0 -9 8283.79 484.636 3 0 0 9 8407.33 498.749 20 0 0 -10 615.812 137.347 3 0 0 10 680.129 147.560 23 0 0 10 572.624 142.073 20 0 0 -10 460.170 76.1798 25 0 0 -10 614.429 84.6788 15 0 0 -10 596.805 78.5100 14 0 0 -11 38615.7 942.550 7 0 0 -11 37258.7 893.269 15 0 0 -11 37324.3 920.578 25 0 0 -12 6788.35 301.965 25 0 0 -12 7738.36 324.280 7 0 0 -12 7191.05 296.746 15 0 0 -13 10672.3 384.103 7 0 0 -13 10885.7 365.579 15 0 0 -13 11010.5 381.683 25 0 0 -14 175.190 44.9592 15 0 0 -14 108.264 42.6664 7 0 0 -15 351.993 46.2264 15 0 0 -15 365.647 50.0099 7 0 1 -15 1422.66 78.7723 7 0 1 -15 1499.07 81.1091 15 0 1 -14 1491.90 101.972 15 0 1 -14 1377.62 101.440 7 0 1 -13 3115.57 166.458 17 0 1 -13 3598.25 183.604 15 0 1 -13 3497.37 188.755 7 0 1 -12 11821.4 391.988 15 0 1 -12 11995.1 410.350 7 0 1 -12 11853.8 409.649 25 0 1 -11 7674.21 321.957 25 0 1 -11 8405.43 336.371 7 0 1 -11 7647.15 310.153 15 0 1 -11 7280.23 319.033 17 0 -1 10 6595.18 476.977 20 0 1 -10 6815.28 297.392 25 0 1 -10 7054.89 309.057 7 0 -1 10 7069.10 483.396 23 0 1 -10 6691.21 283.508 15 0 1 -9 5850.01 405.628 3 0 -1 9 6026.05 429.866 20 0 1 -9 5914.70 265.811 25 0 -1 9 5653.07 409.229 23 0 1 -9 5679.66 247.768 15 0 1 -8 3785.42 300.678 3 0 -1 8 3957.09 323.748 20 0 1 -8 3769.35 303.554 5 0 -1 8 3929.75 317.437 23 0 -1 7 29390.6 919.577 23 0 1 -7 29721.3 900.547 3 0 1 -7 27280.8 904.050 5 0 -1 7 30734.1 946.036 20 0 -1 6 17575.1 614.090 23 0 1 -6 17154.0 593.906 3 0 -1 6 17105.3 512.080 19 0 1 -6 16335.0 613.002 5 0 1 -5 68456.4 1570.14 5 0 -1 5 71112.2 1552.88 23 0 -1 5 66735.2 1435.13 19 0 1 -5 70291.9 1526.65 3 0 -1 4 31447.0 806.125 23 0 1 -4 31283.1 778.337 3 0 -1 4 31379.4 744.223 19 0 1 -4 32016.7 834.359 5 0 1 -3 42147.8 958.022 5 0 -1 3 40555.9 889.086 19 0 -1 3 39845.0 779.402 21 0 1 -3 39859.8 853.391 22 0 -1 3 42975.7 926.873 23 0 1 -2 10545.9 266.837 22 0 -1 2 10406.0 316.041 19 0 -1 2 10435.3 254.931 21 0 1 -1 989.662 43.6166 22 0 1 -1 995.865 69.9987 2 0 1 -1 1027.59 62.8829 1 0 -1 1 958.428 60.6267 21 0 -1 1 878.745 70.5017 19 0 1 0 4511.28 142.386 20 0 -1 0 4394.42 147.476 19 0 1 0 4665.17 145.809 2 0 -1 0 4755.13 144.708 21 0 1 0 4543.85 125.572 1 0 -1 -1 819.887 46.3892 19 0 1 1 807.248 54.2975 20 0 1 1 733.128 50.0105 23 0 1 1 852.381 39.9756 5 0 -1 -1 782.298 45.8380 22 0 -1 -1 726.762 50.0080 3 0 -1 -1 823.931 53.1671 21 0 1 1 741.136 50.4109 2 0 -1 -2 78063.6 1447.37 3 0 -1 -2 79536.0 1407.35 21 0 1 2 84167.1 1440.65 23 0 -1 -2 81898.6 1444.53 22 0 1 2 86620.5 1456.32 20 0 -1 -3 34741.7 722.188 22 0 -1 -3 34339.2 725.691 3 0 1 3 35558.9 725.404 20 0 -1 -3 33198.5 630.452 21 0 1 3 35708.0 713.111 23 0 1 4 2236.46 146.105 23 0 -1 -4 2150.34 84.6289 21 0 -1 -4 2288.23 153.302 22 0 -1 -4 2278.21 98.6352 5 0 1 4 2189.45 150.391 20 0 -1 -4 2427.01 157.271 3 0 -1 -5 13000.1 344.867 5 0 1 5 12207.2 440.488 20 0 1 5 11994.8 422.320 23 0 1 6 162444. 3276.87 20 0 1 6 166424. 3249.98 23 0 -1 -6 162419. 3081.21 5 0 -1 -7 54537.6 1360.63 3 0 1 7 54145.2 1332.62 23 0 1 7 53275.4 1360.39 20 0 -1 -8 25630.8 860.318 3 0 1 8 25040.2 855.629 20 0 1 8 25039.3 832.158 23 0 1 9 29291.9 986.948 23 0 -1 -9 30329.2 1027.09 3 0 1 9 31187.5 1033.08 20 0 -1 -10 167.365 47.8342 15 0 -1 -10 172.138 53.9293 25 0 1 10 121.135 59.2357 20 0 1 10 50.6511 63.3281 23 0 -1 -10 249.713 106.118 3 0 -1 -11 1279.93 117.528 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1 -4 -10 16140.0 470.778 15 1 -4 -10 16318.8 482.685 25 1 -4 -10 16187.9 484.958 14 1 -4 -10 16965.0 799.524 3 1 -4 -9 34.6070 60.2549 3 -1 4 9 95.8930 77.2588 20 -1 4 8 2035.73 205.922 23 1 -4 -8 2095.04 243.772 3 -1 4 8 1760.34 221.261 20 -1 4 7 64.9035 65.9884 20 -1 4 7 77.7581 50.1813 23 1 -4 -7 72.4469 61.9425 3 1 -4 -6 18156.3 602.201 21 -1 4 6 18076.7 577.056 2 -1 4 6 18728.3 686.737 20 -1 4 6 17120.5 589.843 23 1 -4 -6 18038.2 676.121 3 -1 4 5 29656.7 894.592 20 -1 4 5 29543.6 796.556 2 1 -4 -5 30258.2 841.186 21 -1 4 5 29461.4 912.105 1 1 -4 -5 29462.1 890.696 3 -1 4 4 10024.1 443.880 1 -1 4 4 10819.5 454.678 20 1 -4 -4 10414.1 432.130 21 -1 4 4 10253.2 398.360 2 1 -4 -4 9991.70 351.860 19 -1 4 3 30392.7 742.206 5 -1 4 3 30022.5 844.443 1 1 -4 -3 29761.8 780.096 19 -1 4 3 30996.9 856.564 20 1 -4 -3 31058.6 855.924 21 -1 4 3 30080.8 810.093 2 -1 4 2 2449.72 184.366 1 1 -4 -2 2600.37 201.477 21 -1 4 2 2729.34 202.546 20 1 -4 -2 2696.41 194.128 19 -1 4 2 2684.87 190.894 2 1 -4 -1 2628.26 200.031 19 -1 4 1 2617.69 186.931 1 -1 4 1 2793.05 203.215 2 -1 4 1 2777.18 198.038 20 1 -4 -1 2786.55 209.137 21 1 -4 0 54264.7 1327.11 19 -1 4 0 55279.7 1258.78 1 1 -4 0 56150.6 1314.04 21 -1 4 0 54447.5 1322.60 2 -1 4 -1 87820.9 1876.06 1 1 -4 1 92372.7 1989.97 19 1 -4 1 86985.2 1912.62 21 1 -4 2 507.742 104.873 19 1 -4 2 375.989 73.4671 4 1 -4 2 515.079 95.2821 21 -1 4 -2 490.221 87.6687 1 -1 4 -3 28476.0 999.889 5 -1 4 -3 27612.1 831.314 1 1 -4 3 27460.2 793.860 21 1 -4 3 28876.9 905.335 19 -1 4 -4 6402.50 450.479 5 1 -4 4 6351.16 378.714 23 1 -4 4 6300.18 389.902 19 1 -4 5 11886.2 573.321 19 -1 4 -5 12309.7 677.068 5 1 -4 5 12293.4 589.165 23 -1 4 -6 7199.64 532.887 5 1 -4 6 7284.61 468.118 23 1 -4 6 6643.16 436.035 19 -1 4 -7 19521.1 561.399 15 1 -4 7 21798.4 884.321 23 -1 4 -7 21244.1 599.063 24 -1 4 -7 21056.8 980.965 5 -1 4 -8 5190.04 256.242 24 -1 4 -8 4779.58 236.039 15 -1 4 -8 4753.30 260.963 17 -1 4 -9 1599.15 133.192 15 -1 4 -9 1634.67 153.776 17 -1 4 -9 1523.04 132.733 24 -1 4 -10 1810.07 153.787 17 -1 4 -10 1809.23 136.446 24 -1 4 -10 1750.96 133.428 15 -1 4 -11 1076.66 109.584 17 -1 4 -11 1019.10 89.1953 8 -1 4 -11 1061.86 94.3825 15 -1 4 -12 610.931 69.5421 17 -1 4 -12 698.535 70.8612 15 -1 4 -13 448.246 39.0539 15 -1 4 -13 392.138 41.9356 17 1 -3 -16 1288.21 73.6492 15 1 -3 -16 1225.07 74.7139 7 1 -3 -15 181.007 41.6654 15 1 -3 -15 161.667 42.1710 7 1 -3 -15 123.764 38.2452 25 1 -3 -14 21.0973 33.6982 7 1 -3 -14-15.2758 35.7826 14 1 -3 -14 7.18310 36.0275 25 1 -3 -14-8.67907 33.0485 15 1 -3 -13 5116.50 246.985 25 1 -3 -13 5709.94 262.067 7 1 -3 -13 5452.03 242.857 15 1 -3 -13 5206.49 231.631 14 1 -3 -12 74.7426 41.0690 15 1 -3 -12 38.2529 45.5957 7 1 -3 -12 67.0390 37.4749 25 1 -3 -12 109.500 44.6572 14 1 -3 -11 6811.26 282.834 14 1 -3 -11 6652.98 280.223 15 1 -3 -11 6775.72 291.275 25 1 -3 -10 56624.7 1232.94 14 1 -3 -10 58723.4 1246.87 25 1 -3 -10 58180.0 1678.08 3 1 -3 -10 57827.7 1227.20 15 1 -3 -9 19690.8 805.325 3 -1 3 9 17137.6 765.007 20 -1 3 9 18055.5 705.021 23 -1 3 8 17398.9 729.470 20 -1 3 8 18985.6 683.225 23 1 -3 -7 453.335 89.3994 4 -1 3 7 568.572 105.302 23 -1 3 7 715.161 126.545 20 1 -3 -7 669.362 125.512 3 -1 3 6 12306.9 411.977 2 1 -3 -6 12702.5 422.384 21 1 -3 -6 12254.6 513.175 3 -1 3 6 11798.4 508.585 20 -1 3 6 12243.9 455.812 23 -1 3 5 40873.4 932.475 2 -1 3 5 40093.2 967.461 23 -1 3 5 40613.0 1049.54 20 1 -3 -5 40081.9 957.918 21 1 -3 -5 40527.9 1045.76 3 1 -3 -4 8913.86 339.810 21 1 -3 -4 9049.05 370.713 3 1 -3 -4 8197.63 258.318 19 -1 3 4 8319.84 314.311 23 -1 3 4 8752.68 312.417 2 -1 3 4 8930.64 371.059 20 -1 3 3 3972.91 224.959 20 -1 3 3 4045.87 197.698 2 1 -3 -3 3993.94 223.903 3 1 -3 -3 3953.03 214.594 21 -1 3 3 3734.23 226.174 1 1 -3 -3 3943.20 182.562 19 -1 3 2 471.018 69.5772 2 1 -3 -2 532.667 80.5376 21 -1 3 2 369.866 67.9902 20 1 -3 -2 437.340 68.1370 19 -1 3 2 494.307 79.4618 1 -1 3 1 538.293 76.4268 20 -1 3 1 439.116 76.1169 1 1 -3 -1 355.275 66.0084 19 1 -3 -1 449.476 73.4979 21 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2 -5 -6 649.715 131.134 21 2 -5 -6 568.173 122.643 4 -2 5 6 467.799 113.121 20 -2 5 5 57.2619 45.2241 1 2 -5 -5-21.5533 39.4387 21 -2 5 5-27.9941 55.2139 20 2 -5 -5 57.1327 71.6328 4 2 -5 -4 2967.84 258.996 21 -2 5 4 2755.19 262.598 1 2 -5 -4 3027.40 275.912 4 -2 5 4 3249.88 266.701 20 2 -5 -3 32.1379 43.6356 21 -2 5 3 55.4702 52.6653 20 2 -5 -3 43.0332 35.9643 19 -2 5 3 16.9788 39.2327 1 2 -5 -2 13665.1 554.124 19 2 -5 -2 13376.9 593.432 4 -2 5 2 13832.0 551.181 20 -2 5 2 13213.1 562.422 1 2 -5 -2 13683.7 584.928 21 2 -5 -1 50980.4 1385.38 4 2 -5 -1 51116.1 1371.96 21 -2 5 1 50889.6 1338.89 1 -2 5 1 54273.0 1331.58 20 2 -5 -1 51678.3 1360.71 19 2 -5 0 3617.58 282.603 21 2 -5 0 3652.51 291.440 19 2 -5 0 3621.49 283.353 4 -2 5 0 3379.59 263.107 1 -2 5 -1 61040.3 1533.13 1 2 -5 1 59603.0 1538.81 21 2 -5 1 60463.6 1549.61 4 2 -5 1 64908.0 1632.15 19 -2 5 -2 26560.9 877.407 1 2 -5 2 26004.0 924.696 19 2 -5 2 24746.6 844.427 21 2 -5 2 26036.7 857.425 4 2 -5 3 5453.40 395.563 19 -2 5 -3 5430.90 446.160 5 2 -5 3 5694.92 369.626 23 2 -5 3 5203.00 340.302 21 -2 5 -3 5434.11 368.618 1 -2 5 -4 7904.73 569.871 5 2 -5 4 7661.04 490.037 19 2 -5 4 7587.14 454.596 23 -2 5 -4 6983.43 299.906 24 -2 5 -5 16067.2 524.010 24 -2 5 -5 17194.1 900.956 5 -2 5 -5 17115.4 501.089 15 -2 5 -5 17386.0 510.921 6 2 -5 5 16795.3 782.852 19 2 -5 5 16939.2 513.869 18 2 -5 5 17710.8 764.179 23 -2 5 -6 1865.14 144.202 15 2 -5 6 1784.64 260.968 19 -2 5 -6 1889.60 157.432 24 -2 5 -7 15840.1 488.883 15 -2 5 -7 16358.9 524.682 24 -2 5 -8 5710.49 281.171 17 -2 5 -8 5897.21 261.595 15 -2 5 -8 6078.04 279.773 24 -2 5 -9 539.446 85.7864 17 -2 5 -9 551.922 75.9011 15 -2 5 -9 484.301 76.3678 24 -2 5 -9 488.599 76.1873 8 -2 5 -10 242.563 55.7317 17 -2 5 -10 131.020 45.9282 8 -2 5 -10 234.458 49.9901 15 -2 5 -11 43.1148 25.4431 17 -2 5 -11 63.9700 27.5078 15 -2 5 -12 140.048 27.5546 17 2 -4 -15 1018.79 69.7458 25 2 -4 -15 1133.98 73.8241 7 2 -4 -14 94.4118 34.9686 25 2 -4 -14 158.787 33.9749 14 2 -4 -14 195.375 44.5851 7 2 -4 -14 191.703 45.5677 15 2 -4 -13 517.986 70.1257 14 2 -4 -13 519.549 75.4895 15 2 -4 -13 406.150 66.2409 7 2 -4 -13 451.538 72.5686 25 2 -4 -12 11386.8 391.519 7 2 -4 -12 11679.3 384.647 25 2 -4 -12 12105.0 395.685 15 2 -4 -12 11767.4 384.107 14 2 -4 -11 18156.2 523.999 14 2 -4 -11 18007.8 519.637 25 2 -4 -11 18125.6 526.408 15 2 -4 -11 18232.1 531.531 7 2 -4 -10 3307.87 345.854 3 2 -4 -10 2911.59 179.383 14 2 -4 -10 2892.77 177.256 15 2 -4 -10 2957.58 175.529 25 -2 4 10 3170.91 376.738 1 -2 4 10 2325.95 291.223 20 2 -4 -9 6213.51 252.286 25 2 -4 -9 5953.58 446.605 3 2 -4 -9 5516.50 246.506 14 2 -4 -8 590.829 141.317 3 -2 4 8 589.200 136.708 20 -2 4 8 639.395 162.710 1 2 -4 -7 34987.9 1102.12 3 -2 4 7 35152.4 1183.44 1 2 -4 -7 34042.7 1033.02 4 -2 4 6 125064. 2797.37 1 -2 4 6 120792. 2674.38 20 2 -4 -6 122247. 2655.47 4 -2 4 5 296092. 5729.41 1 2 -4 -5 287102. 5554.35 21 -2 4 5 293629. 5624.06 20 2 -4 -5 294346. 5648.74 4 2 -4 -4 122325. 2664.82 4 -2 4 4 124203. 2705.51 1 2 -4 -4 121411. 2456.48 19 2 -4 -4 123536. 2615.23 21 -2 4 4 127607. 2629.13 20 -2 4 4 131002. 2477.66 2 -2 4 3 9810.14 376.220 2 -2 4 3 10108.1 461.402 1 2 -4 -3 9357.76 426.649 21 -2 4 3 9993.27 428.025 20 2 -4 -3 9364.77 380.894 19 -2 4 2 677.143 101.131 20 2 -4 -2 671.650 106.750 21 -2 4 2 723.697 114.250 1 2 -4 -2 696.154 101.927 19 2 -4 -1 5995.75 337.466 4 -2 4 1 5473.40 237.282 22 2 -4 -1 6215.41 332.814 21 -2 4 1 5481.11 287.083 20 2 -4 -1 6098.23 325.659 19 -2 4 1 6063.10 327.475 1 2 -4 0 259.149 78.5550 4 -2 4 0 141.227 57.6599 1 2 -4 0 234.976 68.0624 21 2 -4 0 141.173 70.5403 19 -2 4 -1 3571.03 252.038 1 2 -4 1 3545.99 265.558 19 2 -4 1 3544.25 252.589 21 2 -4 1 3412.39 246.295 4 -2 4 -2 13004.7 538.514 1 2 -4 2 13397.9 521.345 4 2 -4 2 13100.6 513.155 21 2 -4 2 13679.2 569.031 19 2 -4 3 5125.79 301.901 4 2 -4 3 5322.49 321.733 23 -2 4 -3 5122.38 334.623 1 2 -4 3 5290.49 307.383 21 2 -4 3 5257.59 351.441 19 -2 4 -4 20268.9 763.085 1 2 -4 4 19624.8 733.216 23 2 -4 4 21274.8 790.353 19 -2 4 -5 17703.8 842.370 5 2 -4 5 17220.0 708.904 23 2 -4 5 16184.4 704.554 19 -2 4 -6 3564.94 380.315 5 2 -4 6 4028.07 337.177 23 2 -4 6 3714.41 324.880 19 -2 4 -6 3860.12 200.012 15 -2 4 -6 3742.13 211.314 24 -2 4 -6 3887.61 335.160 3 -2 4 -7 31135.7 1252.10 5 2 -4 7 31674.5 1102.96 23 -2 4 -7 30222.4 758.274 15 2 -4 7 28399.4 1040.72 19 -2 4 -7 30034.7 787.460 24 -2 4 -8 39388.1 954.996 24 -2 4 -8 38603.1 923.764 15 -2 4 -9 1004.81 111.415 24 -2 4 -9 751.463 93.7374 15 -2 4 -10 262.161 55.4171 15 -2 4 -10 161.889 49.6408 17 -2 4 -10 340.996 70.2303 24 -2 4 -11 500.605 69.0003 15 -2 4 -11 350.030 58.0318 24 -2 4 -11 414.181 63.8728 8 -2 4 -11 458.115 75.0473 17 -2 4 -12 1962.23 122.736 17 -2 4 -12 2180.62 115.526 15 -2 4 -12 1780.55 104.865 8 -2 4 -13-26.0463 19.2234 17 -2 4 -13 60.0696 20.9920 15 2 -3 -15 685.323 65.7646 15 2 -3 -15 532.654 56.3724 7 2 -3 -14 896.301 86.0352 25 2 -3 -14 983.569 91.5495 7 2 -3 -14 996.092 90.9063 15 2 -3 -13 348.521 61.0603 25 2 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32772.0 887.768 4 2 -3 -3 31938.6 777.536 19 -2 3 3 31738.2 909.937 1 -2 3 3 33159.8 748.132 2 -2 3 2 12190.5 470.761 1 2 -3 -2 12906.1 476.061 4 2 -3 -2 13073.1 459.224 21 -2 3 2 12987.9 434.146 20 2 -3 -2 13121.8 426.664 19 2 -3 -1 28826.9 791.653 4 -2 3 1 27600.1 779.216 1 2 -3 -1 28460.5 772.291 21 -2 3 1 27857.8 720.276 20 2 -3 -1 30219.4 768.005 19 2 -3 0 7669.65 332.448 21 -2 3 0 6758.24 257.335 22 -2 3 0 7498.69 335.305 1 -2 3 0 7225.01 289.858 20 2 -3 0 7253.72 326.067 19 2 -3 0 7310.74 331.320 4 2 -3 1 105736. 2118.56 4 -2 3 -1 97782.1 1963.89 22 2 -3 1 103691. 2108.62 21 2 -3 1 105759. 2152.88 19 -2 3 -1 100790. 2126.82 1 2 -3 2 143786. 2935.65 19 -2 3 -2 147305. 2930.70 1 2 -3 2 146784. 2867.56 21 -2 3 -2 142779. 2733.72 22 2 -3 2 146716. 2877.99 4 -2 3 -3 18371.0 512.339 22 -2 3 -3 18779.6 648.117 1 2 -3 3 18876.8 607.009 23 2 -3 3 20648.2 674.263 19 2 -3 3 18988.2 593.678 4 -2 3 -4 61869.3 1545.07 1 2 -3 4 62799.3 1531.57 19 2 -3 4 62724.3 1494.71 23 -2 3 -5 8290.30 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46.0428 13 -2 -11 -5 36.0829 16.3698 25 2 11 5 63.5261 23.8091 16 2 11 6 294.053 34.1107 16 -2 -11 -6 325.534 34.5832 25 2 11 6 280.904 37.1173 13 2 11 7 473.291 44.9677 13 -3 10 9 24.6197 15.6856 18 3 -10 -9 33.7968 19.0441 14 -3 10 8-7.35658 19.5032 18 3 -10 -8-14.5783 21.0468 14 3 -10 -7 586.018 57.4755 14 3 -10 -7 527.441 51.0384 26 -3 10 7 571.610 56.0393 18 -3 10 6 76.2917 28.0742 18 3 -10 -6 39.7461 21.8736 26 3 -10 -6 59.4772 28.3281 14 -3 10 5 35.1311 24.7194 18 3 -10 -5 6.46517 26.0451 14 3 -10 -5-22.8633 28.4056 26 -3 10 4 94.0993 32.3490 18 -3 10 4 136.929 39.9301 6 3 -10 -4 137.016 37.4657 26 -3 10 3 403.886 54.3353 18 -3 10 3 441.665 62.4506 6 3 -10 -3 492.525 58.4011 26 -3 10 2 186.852 37.7979 18 3 -10 -2 127.274 36.0697 26 -3 10 2 175.829 39.5615 6 -3 10 1 1.14407 21.9488 18 3 -10 -1 11.2540 23.8210 26 -3 10 1-27.9256 28.5087 6 -3 10 0 205.091 35.6937 18 3 -10 0 144.965 32.2873 26 -3 10 0 166.933 32.4875 8 -3 10 0 137.153 32.4850 6 -3 10 -1 1472.52 81.9467 8 3 -10 1 1349.12 81.2230 26 -3 10 -1 1332.30 78.8036 12 -3 10 -1 1513.82 87.0130 6 -3 10 -1 1398.10 71.1319 18 -3 10 -2 513.728 43.2393 8 3 -10 2 603.108 46.3410 26 -3 10 -2 480.799 41.9556 12 3 -9 -12 713.102 49.3574 14 3 -9 -11 3927.14 149.690 14 3 -9 -10 2167.88 119.172 14 3 -9 -10 1993.15 96.1877 15 -3 9 10 2012.26 97.4806 18 3 -9 -9 69.3234 24.6072 15 -3 9 9 72.3469 29.5962 18 3 -9 -9 43.4633 31.7784 14 -3 9 8 66.5689 29.9047 18 3 -9 -8 102.547 33.9185 26 3 -9 -8 119.998 41.2439 14 -3 9 7 89.3488 34.5274 18 3 -9 -7-9.40740 30.6978 26 -3 9 6 197.565 47.4941 18 3 -9 -6 175.603 43.3619 26 -3 9 6 164.865 43.3561 6 3 -9 -5 1770.43 127.834 26 -3 9 5 1518.44 120.560 6 -3 9 5 1807.48 129.670 18 3 -9 -4 9210.26 324.874 26 -3 9 4 9066.52 328.672 6 -3 9 4 9651.45 331.543 18 3 -9 -3 337.162 58.4490 10 -3 9 3 502.080 72.3728 18 3 -9 -3 381.587 66.6826 26 -3 9 3 496.422 71.4010 8 -3 9 3 361.108 71.8562 6 -3 9 2 71.9142 39.5737 18 3 -9 -2 90.0270 39.2623 26 -3 9 2 69.3626 34.9132 8 -3 9 2 38.2237 40.9816 6 -3 9 1 0.45941 32.6725 18 -3 9 1 34.6318 28.0663 8 -3 9 1 96.3566 45.4695 6 3 -9 -1 39.8729 32.0822 26 -3 9 0 2645.15 154.375 8 3 -9 0 2361.56 147.670 26 -3 9 0 2171.46 149.586 6 -3 9 0 2148.33 136.112 18 -3 9 -1 1594.59 117.153 8 -3 9 -1 1683.52 122.884 6 3 -9 1 1427.02 114.748 26 -3 9 -2 2032.58 128.702 8 -3 9 -2 2076.50 130.409 6 3 -9 2 1729.82 119.020 26 -3 9 -2 1999.81 114.451 18 -3 9 -3 5030.52 199.902 8 3 -9 3 5158.59 195.718 26 -3 9 -3 5360.67 196.307 6 -3 9 -3 4748.10 169.776 18 -3 9 -4 2902.05 125.753 12 -3 9 -4 2710.21 128.779 8 3 -9 4 2932.54 126.435 26 -3 9 -4 3022.43 118.487 6 -3 9 -5 0.69561 15.4989 8 3 -8 -13 16.5855 19.2052 14 3 -8 -12 123.603 31.1597 15 3 -8 -12 108.302 31.8701 14 3 -8 -11 118.435 40.5833 14 3 -8 -11 75.0343 29.6366 15 -3 8 10 20.1611 22.6340 18 3 -8 -10 100.516 41.2871 14 3 -8 -10 20.4842 30.3336 15 3 -8 -9 6306.09 263.041 14 -3 8 9 6349.59 237.802 18 3 -8 -8 5773.42 229.059 26 -3 8 8 6095.49 246.433 18 3 -8 -7 662.592 77.3198 26 3 -8 -7 735.625 102.041 10 -3 8 7 873.818 90.2627 18 -3 8 6 631.103 83.9322 18 3 -8 -6 635.661 78.2705 26 -3 8 6 592.218 79.3722 6 3 -8 -6 557.438 89.5100 10 3 -8 -5 20975.2 574.216 26 -3 8 5 20763.3 578.737 6 3 -8 -5 20498.7 621.533 10 -3 8 5 21638.7 583.990 18 -3 8 4 19407.3 573.396 27 3 -8 -4 20659.7 571.821 26 -3 8 4 19828.1 577.104 6 3 -8 -4 20484.9 606.750 10 -3 8 4 20965.9 577.843 18 3 -8 -3 229.317 60.8399 26 -3 8 3 241.132 57.8818 8 -3 8 3 168.203 59.2418 27 -3 8 3 208.683 57.9687 6 3 -8 -3 216.233 56.8635 10 -3 8 2 685.052 101.123 27 -3 8 2 602.043 84.5850 8 3 -8 -2 737.577 96.2967 26 -3 8 2 653.597 93.1569 6 3 -8 -2 651.850 86.8116 10 -3 8 1 715.297 93.4682 8 3 -8 -1 837.393 101.425 26 -3 8 1 657.202 95.7243 27 -3 8 1 767.942 102.098 6 3 -8 0 673.985 90.9228 26 -3 8 0 777.058 94.7361 8 -3 8 0 708.672 98.6230 6 -3 8 0 819.712 101.319 27 3 -8 1 130.380 56.1486 26 -3 8 -1 91.0905 42.5281 8 -3 8 -1 111.582 57.9300 27 -3 8 -1 97.0816 47.6752 6 -3 8 -2 9374.36 355.402 8 -3 8 -2 9323.78 352.218 6 3 -8 2 8492.43 334.366 26 3 -8 3 2814.82 171.543 26 -3 8 -3 3243.01 181.037 6 -3 8 -3 2895.99 180.423 8 -3 8 -4 1294.56 113.776 8 3 -8 4 1177.76 105.219 26 -3 8 -4 1486.95 111.481 6 -3 8 -5-10.5030 33.0962 8 -3 8 -5 1.35107 29.9794 6 3 -8 5 7.12261 25.1779 26 -3 8 -6 438.766 54.3447 8 3 -8 6 564.045 55.3206 26 -3 8 -6 533.071 52.7531 12 -3 8 -7-11.1798 19.2530 8 3 -7 -13 324.436 43.7377 15 3 -7 -13 361.233 45.9386 14 3 -7 -12 1209.36 89.7396 15 3 -7 -12 1128.97 90.9930 14 3 -7 -11 2647.11 150.146 15 3 -7 -11 2822.93 163.207 14 3 -7 -10 2182.58 151.632 14 3 -7 -10 2218.87 145.081 15 3 -7 -9 5478.95 255.702 14 -3 7 9 5704.67 231.824 18 3 -7 -8 2317.92 183.538 10 -3 7 8 2389.80 153.977 18 3 -7 -7 912.484 92.4443 26 3 -7 -7 853.398 115.134 10 -3 7 7 872.340 95.2948 18 3 -7 -6 2966.40 172.497 26 3 -7 -6 3423.09 220.598 10 -3 7 6 3070.79 182.179 18 3 -7 -5 1875.72 137.305 26 -3 7 5 1785.92 143.132 6 -3 7 5 1843.50 140.397 27 3 -7 -5 1707.66 152.391 10 -3 7 5 1591.06 132.449 18 -3 7 4 2536.68 169.159 27 3 -7 -4 2595.55 168.306 26 -3 7 4 2579.68 172.281 6 3 -7 -4 2463.63 185.918 10 -3 7 3 18183.3 550.562 6 3 -7 -3 19021.7 540.736 26 3 -7 -3 17585.9 864.329 4 -3 7 3 18418.6 549.529 27 3 -7 -3 18582.4 573.057 10 3 -7 -2 24460.9 682.582 10 -3 7 2 23600.7 669.535 27 -3 7 2 25314.6 659.298 8 3 -7 -2 26051.8 1056.75 4 3 -7 -2 24194.0 656.083 26 -3 7 2 25226.2 683.217 6 3 -7 -2 22940.5 930.458 19 -3 7 1 11316.2 393.331 8 3 -7 -1 9942.98 617.543 4 3 -7 -1 10380.0 374.746 26 -3 7 1 9886.74 387.387 6 -3 7 1 10267.1 387.769 27 3 -7 -1 9582.07 580.654 19 3 -7 -1 9989.19 378.694 10 -3 7 0 1175.89 122.341 8 -3 7 0 1045.40 119.142 6 -3 7 0 1181.33 124.832 27 -3 7 -1 1273.84 129.519 27 -3 7 -1 1404.63 135.255 8 -3 7 -1 1140.58 125.244 6 -3 7 -2 5750.73 282.894 8 -3 7 -2 6569.25 294.013 27 -3 7 -2 5676.14 281.957 6 -3 7 -3 1538.36 139.702 6 -3 7 -3 1786.71 155.712 8 -3 7 -4 332.161 66.7308 27 -3 7 -4 349.751 76.0185 8 -3 7 -4 450.331 77.5748 6 -3 7 -5 7125.38 308.805 8 -3 7 -5 7603.07 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15495.2 701.079 1 4 -4 2 16048.6 711.600 4 4 -4 2 15950.4 694.531 19 4 -4 3 2922.80 290.021 4 -4 4 -3 3224.05 309.680 1 4 -4 3 3011.29 295.335 19 -4 4 -4 2655.29 300.944 1 4 -4 4 3015.04 303.855 19 4 -4 4 2672.53 181.024 18 4 -4 5 65.6088 41.2998 18 -4 4 -5 95.2064 47.8364 27 -4 4 -5 14.1041 32.2757 15 -4 4 -5 21.9022 42.5943 24 -4 4 -5-27.7742 61.0704 1 4 -4 5 35.6893 75.1082 19 -4 4 -5 41.7377 45.2822 6 -4 4 -6 2436.61 301.365 1 -4 4 -6 2108.89 165.694 6 4 -4 6 2805.48 316.609 19 4 -4 6 2038.98 169.848 18 -4 4 -6 2468.05 164.021 15 -4 4 -6 2290.81 168.202 24 4 -4 7 84.0369 53.1990 18 -4 4 -7 48.5834 42.7747 15 -4 4 -7 88.4837 50.6844 24 -4 4 -7 154.127 58.3422 6 -4 4 -8 6887.91 304.840 24 -4 4 -8 6781.18 284.967 6 4 -4 8 7043.54 307.933 18 -4 4 -8 7304.65 296.467 15 -4 4 -9 28034.9 700.725 15 -4 4 -9 27793.5 725.472 24 4 -4 9 27373.3 711.743 18 -4 4 -10 9086.73 310.763 15 -4 4 -10 9032.96 329.896 24 4 -4 10 8637.76 305.361 18 -4 4 -11 7977.63 287.741 17 -4 4 -11 8191.70 267.852 15 -4 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259.924 6 5 -4 9 6985.15 290.350 18 -5 4 -10 4948.29 217.037 24 5 -4 10 4947.80 211.902 18 -5 4 -11 472.622 58.0200 17 -5 4 -11 377.341 54.0840 24 5 -4 11 473.274 52.1371 18 -5 4 -12 140.305 25.8717 17 -5 4 -12 98.5606 24.9815 8 5 -3 -13 9709.56 258.937 15 5 -3 -12 343.391 47.2664 9 5 -3 -12 513.729 60.5175 15 5 -3 -11 12572.8 372.512 9 5 -3 -11 12552.1 376.730 15 5 -3 -10 8505.76 306.740 9 5 -3 -10 8175.77 302.527 15 5 -3 -9 138.150 50.3985 9 5 -3 -9 162.592 47.1575 15 5 -3 -8 3872.16 210.411 9 5 -3 -8 4122.74 210.749 15 5 -3 -7 1653.64 133.635 9 -5 3 7 1940.02 288.506 1 5 -3 -6 490.175 76.8171 9 -5 3 6 671.761 163.180 1 5 -3 -5 23231.0 612.716 9 5 -3 -5 24744.6 987.972 4 -5 3 5 24033.0 986.910 1 5 -3 -4 12326.8 664.176 4 -5 3 4 11603.4 638.692 1 -5 3 4 11622.9 596.463 22 5 -3 -3 31522.6 1125.98 4 -5 3 3 27885.2 1046.51 1 -5 3 3 29473.4 998.539 22 5 -3 -2 21389.0 900.413 4 -5 3 2 21479.2 796.526 22 -5 3 2 22085.2 866.242 1 -5 3 1 286.978 95.7617 1 -5 3 1 318.238 89.4657 22 5 -3 -1 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7222.10 284.863 13 5 7 3 3185.87 180.511 17 5 7 3 2809.80 185.703 16 5 7 3 2562.30 164.422 13 5 7 4 99.7344 52.5827 16 5 7 4 57.3737 36.2391 13 5 7 5 2829.85 179.923 16 -5 -7 -5 3154.61 171.445 25 5 7 5 2926.05 184.351 13 5 7 6 1170.72 110.449 16 -5 -7 -6 1174.09 102.210 25 5 7 6 1335.44 123.766 13 5 7 7 1724.44 126.152 16 -5 -7 -7 1720.51 126.419 26 -5 -7 -7 1864.25 129.828 25 5 7 7 1607.63 136.077 13 5 7 8 459.685 63.5830 18 -5 -7 -8 491.224 71.7149 26 -5 -7 -8 468.616 65.4508 25 5 7 8 612.116 85.4722 13 -5 -7 -9 681.637 81.5148 26 -5 -7 -9 657.524 78.5758 25 5 7 9 629.455 90.0549 13 5 7 9 690.091 80.6222 18 -5 -7 -10 1370.83 109.079 26 -5 -7 -10 1546.97 110.343 25 -5 -7 -10 1617.04 120.700 24 5 7 10 1323.20 116.864 13 5 7 10 1390.93 110.292 18 -5 -7 -11 1632.73 116.119 26 -5 -7 -11 1702.55 111.392 25 -5 -7 -11 1794.11 124.590 24 5 7 11 1699.14 123.208 13 5 7 11 1619.28 115.862 18 -5 -7 -12 1987.60 120.806 26 -5 -7 -12 1833.63 108.270 25 -5 -7 -12 1775.89 109.294 24 5 7 12 1798.00 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5 1198.63 95.0032 13 5 9 6 1622.71 105.889 16 -5 -9 -6 1646.66 101.619 25 5 9 6 1682.89 113.181 13 5 9 7 3559.76 151.305 16 -5 -9 -7 3521.36 153.275 25 5 9 7 3647.57 169.931 13 -5 -9 -8 6413.80 214.059 25 5 9 8 6402.52 231.581 13 -5 -9 -9 3476.85 143.432 25 -5 -9 -9 3817.92 155.678 24 5 9 9 3635.07 159.278 13 -5 -9 -10 7246.38 201.779 26 -5 -9 -10 7698.61 219.591 25 -5 -9 -10 7538.44 222.608 24 5 9 10 7864.19 236.706 13 -5 -9 -11 12034.5 287.475 25 -5 -9 -11 12007.4 286.415 24 5 9 11 12540.3 296.501 11 5 10 3 29.2549 16.3726 16 5 10 4-3.13190 16.8910 16 -5 -10 -4 18.1486 14.2261 25 5 10 5 2237.26 96.6849 16 -5 -10 -5 2407.74 95.9492 25 -5 -10 -6 4488.36 139.091 25 5 10 6 3973.30 138.993 13 -5 -10 -7 3458.00 115.352 25 5 10 7 3254.96 122.078 13 5 10 7 3128.00 118.285 11 5 10 8 483.928 42.1689 13 5 10 8 510.426 43.6982 11 6 -9 -6 532.975 46.5944 14 6 -9 -5 89.4728 21.6548 9 -6 9 4 341.636 34.6627 18 6 -9 -4 370.460 39.9942 9 -6 9 3 82.2710 22.5718 18 6 -9 -3 126.180 30.6523 9 6 -9 -3 41.1923 27.7305 10 -6 9 2 3439.65 122.678 6 -6 9 2 3429.85 126.570 18 -6 9 1 3703.62 136.094 6 -6 9 1 3911.65 137.996 18 -6 9 0 581.101 50.5356 6 -6 9 0 585.238 48.1318 18 -6 9 -1-13.5457 15.8626 18 -6 9 -1 36.0255 18.6061 6 6 -8 -9 1375.83 73.0607 15 6 -8 -8 115.348 24.1757 9 6 -8 -8 111.212 30.9563 15 6 -8 -8 107.058 26.7960 14 6 -8 -7 867.232 64.8625 9 6 -8 -7 906.738 73.2728 14 6 -8 -6 253.198 41.6604 9 6 -8 -6 217.091 50.4598 10 6 -8 -5 34.8947 28.8932 9 6 -8 -5 98.3327 41.4865 10 -6 8 4 46.5073 25.4039 18 -6 8 4 26.9781 30.2114 27 6 -8 -4 28.4837 36.5748 10 -6 8 3 3626.32 167.895 27 6 -8 -3 3525.14 187.214 10 -6 8 3 3412.82 154.815 18 -6 8 2 3954.74 185.459 27 -6 8 2 4345.36 183.416 6 6 -8 -2 4099.99 200.542 10 -6 8 2 4523.98 183.614 18 -6 8 1 191.056 50.1312 27 6 -8 -1 254.034 41.4320 26 -6 8 1 206.789 45.1180 6 6 -8 -1 239.088 52.9094 10 -6 8 0 16.0370 32.2072 27 6 -8 0 3.29939 20.8932 26 -6 8 0-36.6476 34.6565 6 6 -8 0 65.5632 31.4990 10 -6 8 -1 54.8827 31.4936 27 6 -8 1 81.5468 26.6711 26 -6 8 -1 45.8284 32.4656 6 6 -8 1 9.91817 24.2568 10 -6 8 -2 1290.15 95.5316 27 6 -8 2 1125.41 78.6920 26 -6 8 -2 1145.52 90.0285 6 -6 8 -3 496.562 54.6481 27 6 -8 3 546.854 51.8770 26 -6 8 -3 512.881 58.1876 6 6 -8 4 2283.23 99.6506 26 -6 8 -4 2524.98 111.361 6 6 -7 -10 1816.12 91.8388 15 6 -7 -9 3501.07 134.371 9 6 -7 -9 3968.58 158.234 15 6 -7 -9 3575.85 141.019 14 6 -7 -8 66.2406 30.3753 9 6 -7 -8 19.5975 28.5002 14 6 -7 -7 4383.85 187.202 9 6 -7 -7 4713.27 220.706 10 6 -7 -6 174.333 47.1095 9 6 -7 -6 141.221 54.3950 10 6 -7 -5 155.068 48.8911 9 6 -7 -5 169.165 59.8985 10 -6 7 4 1625.99 120.441 27 6 -7 -4 1838.82 150.605 10 -6 7 4 1797.73 113.723 18 -6 7 3 3158.63 179.249 27 6 -7 -3 3232.45 207.035 10 -6 7 2 1406.97 115.573 6 -6 7 2 1171.60 113.513 27 6 -7 -2 1356.93 133.626 10 -6 7 1 637.150 89.9661 27 -6 7 1 738.336 91.6939 6 6 -7 -1 670.653 93.0195 10 -6 7 0 6509.26 281.858 27 6 -7 0 6565.84 247.950 26 -6 7 0 6784.35 279.381 6 6 -7 0 6590.19 291.836 10 -6 7 -1 3199.82 188.978 27 6 -7 1 3053.01 160.499 26 -6 7 -1 3084.77 184.130 6 6 -7 1 2618.39 170.245 10 6 -7 2 49.8190 32.8322 26 -6 7 -2 77.9852 41.7977 27 -6 7 -2 82.8562 43.9079 6 6 -7 2 190.612 48.7542 10 -6 7 -3 34.6852 34.5496 27 -6 7 -3 38.1365 35.0998 6 6 -7 3 120.976 36.3630 10 -6 7 -4 1016.83 87.9461 27 -6 7 -4 899.167 86.1914 6 -6 7 -5 276.223 44.2236 27 -6 7 -5 238.955 39.6013 8 -6 7 -5 231.217 46.5147 6 -6 7 -6 1800.69 84.7778 8 6 -7 6 1807.52 97.2300 26 6 -7 7 1555.94 74.2609 26 6 -6 -11 2223.78 100.910 15 6 -6 -10 2972.04 126.384 9 6 -6 -10 3392.40 145.953 15 6 -6 -9 997.924 80.6575 9 6 -6 -9 1001.27 86.3355 15 6 -6 -9 910.680 73.7926 14 6 -6 -8 9448.46 306.122 9 6 -6 -8 9301.80 298.485 14 6 -6 -7 4838.56 216.387 9 6 -6 -7 5024.29 244.296 10 6 -6 -6 43.8659 36.2889 9 6 -6 -6 99.7888 48.5323 10 6 -6 -5 207.220 53.8261 16 6 -6 -5 246.529 57.7129 9 6 -6 -5 166.995 56.8671 10 6 -6 -4 105.849 47.6175 16 -6 6 4 170.866 48.0850 27 6 -6 -4 186.783 63.4410 10 6 -6 -3 325.712 75.1050 16 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4069.44 145.579 12 7 4 -6 1782.24 115.926 17 7 4 -6 2065.08 124.613 12 7 4 -5 2064.75 140.372 17 7 4 -5 2172.23 145.229 12 7 4 -4 4291.78 216.059 17 7 4 -4 4292.14 217.150 12 7 4 -3 1069.49 114.764 17 7 4 -3 1003.59 101.244 16 7 4 -2 1398.23 135.797 17 7 4 -2 1484.04 129.749 12 7 4 -1 23003.2 631.349 17 7 4 -1 22159.6 610.882 16 7 4 -1 21215.1 593.609 12 7 4 0 16157.6 499.354 17 7 4 0 15289.1 481.606 16 7 4 0 14505.0 456.358 12 7 4 1 21722.2 604.278 17 7 4 1 21215.8 595.655 16 7 4 1 19567.1 548.149 12 7 4 1 19253.6 552.287 11 7 4 2 30107.2 775.683 16 7 4 2 30053.9 730.597 12 7 4 2 31160.0 772.074 11 7 4 3 17405.6 524.162 16 7 4 3 17231.5 525.797 11 7 4 4 12834.5 420.553 16 7 4 4 12201.4 410.220 13 7 4 4 13185.3 441.798 11 7 4 5 21774.5 588.493 16 -7 -4 -5 20912.8 573.797 24 7 4 5 21024.2 596.019 13 7 4 5 22210.7 620.155 11 7 4 6 154.642 47.0163 16 -7 -4 -6 219.997 59.9845 24 7 4 6 155.350 48.7340 13 7 4 6 225.154 63.7532 11 -7 -4 -7 19984.7 559.246 24 7 4 7 20840.1 591.663 11 -7 -4 -8 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1122.82 86.6968 17 7 6 -3 877.317 62.1422 16 7 6 -3 1005.68 77.7082 12 7 6 -2 34.1394 32.3304 17 7 6 -2 13.3892 24.1533 16 7 6 -2 23.6181 29.3791 12 7 6 -1 1728.22 123.884 17 7 6 -1 1532.63 111.849 16 7 6 -1 1480.61 105.154 12 7 6 0 1472.43 122.473 17 7 6 0 1434.36 113.685 16 7 6 0 1251.00 100.039 12 7 6 1 3957.74 206.062 16 7 6 1 3990.54 181.177 12 7 6 2 8600.92 317.363 16 7 6 2 7751.78 279.023 11 7 6 3 6448.57 268.582 16 7 6 3 6029.60 253.300 11 7 6 4 771.128 92.6818 16 7 6 4 610.826 74.3183 13 7 6 4 707.750 91.7666 11 7 6 5 387.484 64.4355 16 7 6 5 276.081 58.4930 13 7 6 5 355.397 68.0174 11 7 6 6 646.191 80.2685 16 7 6 6 581.708 77.4542 13 7 6 6 583.074 81.4662 11 7 6 7 65.1675 33.0224 16 -7 -6 -7 55.8616 40.4507 24 7 6 7 50.7594 38.7328 13 7 6 7 74.1384 50.6515 11 -7 -6 -8 1372.90 109.255 24 7 6 8 1328.63 112.547 13 7 6 8 1285.93 112.138 11 -7 -6 -9 10198.8 329.785 24 7 6 9 10499.2 339.550 11 -7 -6 -10 16899.8 436.811 24 7 6 10 16964.9 438.721 11 -7 -6 -11 3767.34 159.720 24 7 6 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224.316 36.4304 24 -8 -1 -12 188.574 34.3999 6 8 2 -7 1541.89 83.2853 9 8 2 -6 2850.89 132.815 9 8 2 -6 2987.30 146.283 12 8 2 -5 1168.69 90.6394 9 8 2 -5 1443.61 111.080 12 8 2 -4 309.201 51.0098 9 8 2 -4 298.807 52.4809 16 8 2 -4 432.835 69.0330 12 8 2 -3 16154.4 470.112 16 8 2 -3 16873.9 488.467 12 8 2 -2 29113.3 731.675 16 8 2 -2 29131.7 735.822 12 8 2 -1 8872.82 339.620 16 8 2 -1 8907.88 334.941 12 8 2 0 30591.5 764.194 16 8 2 0 29169.6 737.376 12 8 2 0 28885.9 725.401 11 8 2 1 24696.6 658.973 16 8 2 1 23243.5 623.294 12 8 2 1 23413.5 636.068 11 8 2 2 5622.70 263.869 16 8 2 2 5346.32 255.507 11 8 2 3 5221.23 246.546 16 8 2 3 5179.72 256.499 11 8 2 4 681.940 89.9348 16 8 2 4 549.962 86.7798 11 8 2 5 17944.5 507.367 16 8 2 5 18176.4 547.612 11 8 2 6 13608.3 450.557 11 -8 -2 -7 166.823 50.6307 24 8 2 7 203.047 59.8928 11 -8 -2 -8 7089.09 270.348 24 8 2 8 7084.23 286.584 11 8 2 8 6871.96 273.482 18 -8 -2 -9 20143.6 523.675 24 8 2 9 19975.5 531.341 11 8 2 9 19594.4 530.702 18 -8 -2 -10 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166.561 11 -8 -3 -8 529.304 75.5984 24 8 3 8 473.651 73.7042 11 -8 -3 -9 9002.69 304.481 24 8 3 9 9412.50 317.004 11 8 3 9 8707.01 295.812 18 -8 -3 -10 789.070 78.5983 24 8 3 10 754.427 76.2861 11 8 3 10 831.452 79.8587 18 -8 -3 -11 4979.48 191.888 24 8 3 11 4946.33 173.225 11 8 3 11 4934.64 193.812 18 -8 -3 -12 7603.54 229.199 24 -8 -3 -12 7807.85 233.974 6 8 3 12 7411.10 228.885 18 -8 -3 -13 3382.83 117.823 24 8 4 -5 2042.74 103.811 12 8 4 -4 433.416 56.9036 12 8 4 -3 198.647 41.0562 16 8 4 -3 222.085 47.8546 12 8 4 -2 2187.00 133.219 16 8 4 -2 2335.46 139.402 12 8 4 -1 3449.75 181.316 16 8 4 -1 3310.03 173.074 12 8 4 0 12183.1 392.939 16 8 4 0 11731.1 371.200 12 8 4 1 3829.91 202.937 16 8 4 1 3471.29 179.939 12 8 4 2 760.626 93.6131 16 8 4 2 375.928 69.3116 11 8 4 3 69.7646 45.8782 16 8 4 3 21.3396 33.9762 11 8 4 4 1152.20 110.039 16 8 4 4 1082.17 108.320 11 8 4 5 236.591 54.3449 16 8 4 5 219.817 67.9321 11 8 4 6 7960.25 282.807 16 -8 -4 -6 7851.50 279.702 24 8 4 6 8155.23 318.338 11 -8 -4 -7 11732.7 363.435 24 8 4 7 12398.3 402.348 11 -8 -4 -8 20282.4 526.306 24 8 4 8 20834.8 558.413 11 -8 -4 -9 8355.58 281.491 24 8 4 9 8413.74 294.419 11 -8 -4 -10 3454.19 160.965 24 8 4 10 3312.63 155.258 11 8 4 10 3245.07 146.393 18 8 4 11 14380.3 359.570 11 8 4 11 14016.4 364.138 18 -8 -4 -12 16030.6 370.043 24 8 4 12 14645.7 352.021 18 8 5 -4 2889.62 117.219 12 8 5 -3 64.0191 24.9837 16 8 5 -3-35.5057 25.0864 12 8 5 -2 328.493 46.2045 16 8 5 -2 337.278 48.6915 12 8 5 -1 5828.86 220.903 16 8 5 -1 5752.96 214.610 12 8 5 0 1647.64 119.035 16 8 5 0 1629.31 108.249 12 8 5 1 2052.19 136.691 16 8 5 1 1820.15 114.384 12 8 5 2 10796.3 348.653 16 8 5 2 9300.27 307.293 11 8 5 3 1095.34 101.035 16 8 5 3 863.144 90.0286 11 8 5 4 645.777 78.4767 16 8 5 4 572.853 77.9914 11 8 5 5 2722.06 156.221 16 8 5 5 2897.63 170.030 11 8 5 6 8106.31 274.817 16 -8 -5 -6 7929.13 270.375 24 8 5 6 8333.01 305.289 11 -8 -5 -7 7245.42 254.602 24 8 5 7 7456.63 284.544 11 -8 -5 -8 293.133 53.0754 24 8 5 8 207.830 54.4174 11 -8 -5 -9 3256.15 152.894 24 8 5 9 3212.55 160.267 11 -8 -5 -10 3306.02 144.844 24 8 5 10 3151.06 145.481 11 -8 -5 -11 748.930 61.0692 24 8 5 11 788.654 59.9276 11 -8 -5 -12 685.516 51.5573 24 8 6 -2 31.5958 17.9408 12 8 6 -1 3227.08 132.036 16 8 6 -1 3271.84 128.769 12 8 6 0 981.468 77.6611 16 8 6 0 949.501 67.9651 12 8 6 1 3308.51 156.919 16 8 6 2 9571.00 306.919 16 8 6 3 550.266 68.9884 16 8 6 3 347.618 47.6002 11 8 6 4 659.429 71.7768 16 8 6 4 587.574 65.4927 11 8 6 5 881.164 80.9552 16 -8 -6 -5 757.737 66.2131 24 8 6 5 826.272 81.4902 11 8 6 6 962.484 77.8245 16 -8 -6 -6 854.596 72.6568 24 8 6 6 950.483 88.8626 11 -8 -6 -7 56.5960 26.5563 24 8 6 7 23.0978 28.8210 11 -8 -6 -8 4549.68 175.170 24 8 6 8 4732.53 192.667 11 -8 -6 -9 8077.37 245.277 24 8 6 9 8421.11 259.478 11 -8 -6 -10 3696.46 139.395 24 8 6 10 3396.98 137.466 11 -8 -6 -11 476.611 42.4900 24 8 7 1 3912.19 141.713 16 8 7 2 3762.82 146.465 16 8 7 3 177.583 33.3402 16 8 7 4 1238.51 81.8189 16 8 7 4 1059.29 67.9044 11 8 7 5 75.2304 27.2755 16 8 7 5 91.3377 24.0549 11 8 7 6 2744.09 114.731 16 -8 -7 -6 2814.34 111.900 24 8 7 6 2755.23 127.144 11 -8 -7 -7 117.378 27.1683 24 8 7 7 104.594 33.9239 11 -8 -7 -8 2831.89 113.008 24 8 7 8 3046.83 128.130 11 -8 -7 -9 624.186 46.9453 24 8 7 9 698.748 54.8468 11 9 -6 -3 263.274 30.8661 9 9 -6 -2 32.4719 17.2316 9 9 -6 -2 23.2417 19.9365 10 9 -6 -1 748.017 49.8823 9 9 -6 -1 852.802 65.8267 10 -9 6 0 267.973 37.0945 27 9 -6 0 316.514 41.6928 10 -9 6 -1 3477.80 127.963 27 9 -6 1 3372.90 134.971 10 -9 6 -2 3778.41 129.088 27 9 -6 2 3659.30 133.044 10 9 -5 -5 59.1189 21.1752 9 9 -5 -4 1494.67 84.3283 9 9 -5 -3 1177.34 76.0136 9 9 -5 -3 1119.11 81.8796 16 9 -5 -3 1180.00 80.2507 10 9 -5 -2 56.8617 27.5336 9 9 -5 -2 1.84344 28.9357 16 -9 5 2-11.1124 28.0569 27 9 -5 -2 0.13158 27.7000 10 9 -5 -1 21.2438 19.4479 9 9 -5 -1 5.65839 28.2586 16 -9 5 1 54.9342 28.9742 27 9 -5 -1 19.6227 25.6542 10 9 -5 0 4288.94 155.199 9 9 -5 0 4898.14 189.156 16 -9 5 0 4696.02 183.984 27 9 -5 0 4740.83 195.906 10 9 -5 1 4580.86 152.163 9 -9 5 -1 5169.52 194.108 27 9 -5 1 5010.82 201.591 10 -9 5 -2 11.0357 26.5670 27 -9 5 -2 5.53406 27.2946 6 9 -5 2 9.56784 27.1087 10 -9 5 -3 1578.19 96.2819 27 -9 5 -3 1519.54 85.1191 6 9 -5 3 1608.29 101.869 10 -9 5 -4 4117.94 149.436 27 -9 5 -4 4034.30 144.063 6 9 -5 4 4157.66 158.364 10 -9 5 -5 1062.63 62.6975 6 9 -5 5 989.515 62.2232 10 9 -4 -6 25.9549 18.3324 9 9 -4 -5 319.246 39.7893 16 9 -4 -5 324.601 42.2954 9 9 -4 -4 5134.37 184.328 9 9 -4 -4 4742.49 185.517 16 9 -4 -3 2317.28 119.297 9 9 -4 -3 2169.85 129.164 16 9 -4 -3 2172.96 116.916 10 9 -4 -2 198.892 39.7355 9 9 -4 -2 260.156 51.8503 16 -9 4 2 155.052 37.3858 27 9 -4 -2 176.390 37.9020 10 9 -4 -1 199.245 40.2702 9 9 -4 -1 169.391 45.2489 16 -9 4 1 229.198 47.8661 27 9 -4 -1 152.044 42.0060 10 9 -4 0 36.1248 24.9184 9 9 -4 0 18.9117 34.4799 16 -9 4 0-15.2423 28.9134 27 9 -4 0 0.09085 31.8431 10 9 -4 1 2728.95 151.642 16 -9 4 -1 2751.80 154.338 27 9 -4 1 2773.60 161.254 10 9 -4 2 1063.90 89.6371 16 -9 4 -2 1142.15 97.6173 27 -9 4 -2 1124.31 84.5314 6 9 -4 2 1105.73 100.974 10 9 -4 3 688.408 67.9765 16 -9 4 -3 708.591 76.8054 27 -9 4 -3 683.271 68.6628 6 9 -4 3 711.308 82.3267 10 -9 4 -4 1787.20 111.482 27 -9 4 -4 1687.11 105.662 6 9 -4 4 1813.13 120.032 10 9 -4 5 87.6038 34.4906 10 -9 4 -5 78.1811 27.6609 27 -9 4 -5 78.8667 30.6322 6 -9 4 -6-13.0526 21.2840 27 -9 4 -6 3.97071 23.1401 6 9 -4 6 22.8056 21.7116 10 -9 4 -7 489.192 44.3441 6 9 -3 -7 1695.48 82.2268 9 9 -3 -6 533.296 52.9399 9 9 -3 -5 4313.85 165.360 9 9 -3 -5 3580.41 148.462 16 9 -3 -4 2757.00 136.876 9 9 -3 -4 2693.45 141.385 16 9 -3 -3-18.5796 35.1864 9 9 -3 -3 38.5809 35.0285 16 9 -3 -2 2099.37 120.585 9 9 -3 -2 2116.51 141.050 16 -9 3 2 2198.10 127.891 27 9 -3 -1 114.194 29.1412 9 9 -3 -1 197.987 51.7971 16 -9 3 1 160.859 45.2221 27 9 -3 -1 164.925 46.2050 10 9 -3 0 731.316 69.2321 9 9 -3 0 720.335 86.5078 16 -9 3 0 766.878 84.6570 27 9 -3 0 714.976 85.0330 10 9 -3 1 204.188 52.3957 10 9 -3 1 205.129 49.6450 16 -9 3 -1 212.299 51.4854 27 9 -3 2 1131.44 101.625 16 -9 3 -2 1047.60 102.709 27 9 -3 2 1207.08 111.217 10 9 -3 3 3132.11 161.765 16 -9 3 -3 3277.00 175.431 27 -9 3 -3 3057.06 161.875 6 9 -3 3 3204.95 184.061 10 9 -3 4 2538.28 133.019 16 -9 3 -4 2654.81 152.255 27 -9 3 -4 2532.41 146.247 6 9 -3 4 2680.39 161.850 10 -9 3 -5 1808.38 117.557 27 -9 3 -5 1871.84 119.849 6 9 -3 5 1463.76 94.8968 18 9 -3 5 1693.93 123.453 10 -9 3 -6 4448.00 173.612 27 -9 3 -6 4870.40 191.757 6 9 -3 6 4604.63 199.141 10 -9 3 -7-47.0848 24.9417 27 -9 3 -7 24.8711 25.7626 6 9 -3 7-48.8725 23.4159 18 9 -3 8 132.006 28.3274 10 -9 3 -8 124.418 27.2481 6 9 -2 -7 8303.00 224.342 9 9 -2 -6 12302.0 320.500 9 9 -2 -5 4060.28 163.842 9 9 -2 -5 3706.87 151.752 16 9 -2 -4 4182.11 175.822 9 9 -2 -4 4287.73 184.631 16 9 -2 -3 5612.85 214.785 9 9 -2 -3 6124.23 240.849 16 9 -2 -2 11422.0 341.545 9 9 -2 -2 13025.7 394.357 16 9 -2 -1 6352.78 228.272 9 9 -2 -1 6989.51 277.467 16 9 -2 0 132.786 51.6803 16 9 -2 0 75.3229 37.1258 10 9 -2 1 455.029 75.3700 10 9 -2 1 545.566 81.6805 16 9 -2 2 101.396 43.2671 10 9 -2 2 81.3376 39.8610 16 9 -2 2 96.5945 38.5078 11 9 -2 3 61.1252 34.1820 16 9 -2 3 27.2713 46.1082 11 -9 2 -3-46.7771 36.0432 6 9 -2 4 37.5519 27.5551 16 9 -2 4-0.91059 42.4652 11 -9 2 -4 63.9084 40.4803 6 -9 2 -5 815.673 87.5472 6 -9 2 -6 4018.51 178.811 27 -9 2 -6 4076.21 188.574 6 9 -2 6 3562.23 160.042 18 -9 2 -7 141.260 32.8844 27 -9 2 -7 79.1289 35.8063 6 9 -2 7 70.7014 27.1862 18 -9 2 -8 4677.63 177.547 6 9 -2 8 3823.45 152.526 18 9 -2 9 21.3814 20.4168 10 -9 2 -9 19.9380 20.2506 6 9 -2 9 18.1490 14.9580 18 9 -1 -7 2069.30 90.6384 9 9 -1 -6 510.606 51.6254 9 9 -1 -5 729.664 66.9685 9 9 -1 -5 591.360 56.4381 16 9 -1 -4 196.357 39.0132 9 9 -1 -4 151.858 38.1104 16 9 -1 -3 3538.19 161.436 9 9 -1 -3 3823.96 184.938 16 9 -1 -2 3979.34 172.192 9 9 -1 -2 4245.68 207.251 16 9 -1 -1 57.0978 40.9644 16 9 -1 0 16726.4 490.886 16 9 -1 0 16147.5 478.437 11 9 -1 1 17494.9 498.209 16 9 -1 1 16776.8 497.355 11 9 -1 1 16160.5 473.104 10 9 -1 2 3007.36 177.492 16 9 -1 2 3020.04 183.315 11 9 -1 2 2850.50 174.247 10 9 -1 3 13065.0 408.287 16 9 -1 3 13298.0 431.476 11 -9 1 -3 13061.8 398.583 6 9 -1 4 15148.6 436.669 16 9 -1 4 15946.9 478.843 11 -9 1 -4 15455.9 453.103 6 9 -1 5 2653.03 142.041 16 9 -1 5 2576.73 163.412 11 -9 1 -5 2726.57 162.085 6 9 -1 6 170.284 47.0033 11 -9 1 -6 122.881 38.9050 6 9 -1 7-39.7220 31.5117 18 9 -1 7-41.4127 39.7544 11 -9 1 -7 6.05801 28.2572 6 9 -1 8 234.894 39.2689 18 -9 1 -8 380.755 44.3220 27 -9 1 -8 276.014 50.6581 6 9 -1 9 560.452 54.7301 18 -9 1 -9 539.099 58.2999 6 -9 1 -10 101.625 25.4688 6 9 0 -6 389.710 42.2163 9 9 0 -5 3577.78 144.584 9 9 0 -4 30721.9 673.107 9 9 0 -4 31089.9 692.297 16 9 0 -3 13545.8 396.008 16 9 0 -2 6777.23 267.101 16 9 0 -1 13675.6 425.048 16 9 0 0 4915.38 230.854 16 9 0 0 4620.63 219.145 11 9 0 1 112.637 51.9118 16 9 0 1 177.257 57.6681 11 9 0 2 7214.26 286.681 16 9 0 2 6852.14 293.051 11 9 0 3 12654.2 398.191 16 9 0 3 12610.1 417.853 11 9 0 4 3956.30 192.480 16 9 0 4 4096.40 215.713 11 -9 0 -4 3867.84 197.721 6 9 0 5 3172.57 161.579 16 9 0 5 3415.51 191.623 11 -9 0 -5 3159.70 177.264 6 9 0 6 8170.93 303.956 11 -9 0 -6 7769.14 298.227 6 9 0 7 18308.2 495.980 11 -9 0 -7 18452.4 504.027 6 9 0 8 5613.18 210.577 11 -9 0 -8 5848.07 225.920 6 9 0 9 4765.10 169.617 11 -9 0 -9 5239.21 200.453 6 9 0 9 4662.05 173.393 18 -9 0 -10 2043.26 104.997 6 9 0 10 1798.84 90.5259 18 9 1 -4 597.123 60.5813 16 9 1 -3 4672.84 196.491 16 9 1 -2 22585.5 577.919 16 9 1 -1 6984.71 274.190 16 9 1 0 3992.99 204.797 16 9 1 0 3794.62 186.509 11 9 1 1 7214.34 288.850 16 9 1 1 6782.09 275.359 11 9 1 2 9921.22 347.813 16 9 1 2 9933.78 353.590 11 9 1 3 6849.17 277.029 16 9 1 3 7110.76 289.567 11 9 1 4 2801.90 159.336 16 9 1 4 2663.88 170.941 11 -9 -1 -4 2766.59 159.377 6 9 1 5 2276.22 138.103 16 9 1 5 2462.70 162.407 11 -9 -1 -5 2280.21 146.649 6 9 1 6 2949.71 175.252 11 -9 -1 -6 3195.43 178.327 6 9 1 7 3777.70 187.158 11 -9 -1 -7 3241.87 177.902 6 9 1 8 19.2506 29.9688 11 -9 -1 -8 32.0488 30.8252 6 -9 -1 -9 12336.8 314.893 24 9 1 9 12720.1 337.993 11 -9 -1 -9 13102.8 365.030 6 -9 -1 -10 6254.19 185.817 24 9 1 10 5938.31 187.480 18 -9 -1 -11 3906.21 136.990 6 9 2 -4 2828.90 117.416 16 9 2 -3 3405.70 153.093 16 9 2 -2 2597.34 144.657 16 9 2 -1 4899.67 217.668 16 9 2 0 1738.00 130.870 16 9 2 1 341.702 62.6820 16 9 2 1 252.661 51.4797 11 9 2 2 1441.13 119.510 16 9 2 2 1454.03 120.885 11 9 2 3 204.027 53.4662 16 9 2 3 196.637 52.8823 11 9 2 4 17609.6 485.438 16 9 2 4 17783.8 509.244 11 9 2 5 21160.3 544.732 16 9 2 5 22175.1 591.001 11 9 2 6 9196.38 328.972 11 9 2 7 7793.35 285.227 11 9 2 8 8106.87 279.510 11 -9 -2 -9 17326.4 420.551 24 9 2 9 18021.6 447.860 11 -9 -2 -10 13800.7 337.316 24 9 2 10 14054.1 341.375 11 -9 -2 -11 446.781 44.9339 6 9 3 -3 3998.83 148.905 16 9 3 -2 76.5629 35.1269 16 9 3 -1 2516.97 139.653 16 9 3 0 5144.75 218.797 16 9 3 1 2757.18 161.223 16 9 3 2 86.7337 42.2819 16 9 3 2 39.0792 34.8268 11 9 3 3 3960.33 191.499 16 9 3 3 3681.34 188.758 11 9 3 4 7803.40 281.716 16 9 3 4 7962.05 293.466 11 9 3 5 4253.41 189.413 16 9 3 5 4400.30 210.989 11 9 3 6 4276.12 175.671 16 9 3 6 4416.27 208.324 11 9 3 7 7590.13 276.039 11 9 3 8 242.623 49.4330 11 -9 -3 -9 904.585 66.0876 24 9 3 9 1005.29 79.1361 11 -9 -3 -10 3298.58 124.763 24 9 3 10 3231.53 129.013 11 -9 -3 -10 3424.16 145.418 6 -9 -3 -11 7757.57 216.427 6 9 4 -2 82.3373 25.4464 16 9 4 -1 5864.52 205.245 16 9 4 0 4934.07 196.708 16 9 4 1 779.496 79.4058 16 9 4 2 66.5109 32.7633 16 9 4 2 53.6967 27.3674 11 9 4 3 343.153 55.7935 16 9 4 3 271.444 48.9291 11 9 4 4 1014.59 88.7966 16 9 4 4 975.584 90.0632 11 9 4 5 205.437 44.9628 16 9 4 5 195.025 47.8912 11 9 4 6 5524.21 197.244 16 9 4 6 5972.05 233.556 11 9 4 7 15162.0 418.000 11 -9 -4 -8 1167.38 74.0212 24 9 4 8 1264.64 93.8485 11 -9 -4 -9 168.037 30.4012 24 9 4 9 231.597 40.4236 11 -9 -4 -10 28.9057 19.3591 24 9 4 10 2.99936 18.6536 11 9 5 -1 5751.08 171.567 16 9 5 0 1199.80 77.5317 16 9 5 1-14.2925 23.9684 16 9 5 2-7.11872 22.8585 16 9 5 3 3.43433 24.4603 16 9 5 3 19.6721 23.3895 11 9 5 4 379.616 51.7787 16 9 5 4 382.754 49.3257 11 9 5 5 229.894 37.5543 16 9 5 5 200.827 42.1816 11 9 5 6 2766.74 119.174 16 9 5 6 3086.90 144.590 11 9 5 7 1139.91 85.1447 11 9 5 8 277.631 42.1306 11 9 5 9 472.339 48.1354 11 9 6 1 11522.8 275.612 16 9 6 2 10368.9 267.364 16 9 6 3 3142.37 124.636 16 9 6 4-7.31939 18.7866 16 9 6 5 89.7505 22.8557 16 9 6 5 56.4686 20.3108 11 9 6 6 2496.78 107.594 11 9 6 7 2165.23 99.3225 11 9 6 8 93.8289 23.0495 11 10 -4 -2 49.6897 21.8090 16 10 -4 -1 96.8575 25.5135 16 10 -4 0 371.804 42.9121 16 -10 4 0 407.839 39.9457 27 -10 4 -1 233.602 31.9515 27 10 -4 1 219.595 32.2028 10 -10 4 -2 20.4428 17.9696 27 10 -4 2 30.0574 17.3570 10 -10 4 -3 1457.73 75.2352 27 10 -4 3 1476.75 76.7431 10 10 -3 -3 1580.70 81.9001 16 10 -3 -2 4877.63 171.923 16 10 -3 -1 12595.0 327.102 16 -10 3 1 11674.7 292.800 27 10 -3 0 4877.65 181.369 16 -10 3 0 4943.04 172.803 27 10 -3 1 2979.32 132.930 16 -10 3 -1 2942.87 133.003 27 10 -3 1 2680.19 122.024 10 10 -3 2 5789.51 192.483 16 -10 3 -2 6068.18 203.240 27 10 -3 2 5563.84 193.822 10 10 -3 3 691.625 54.6378 16 -10 3 -3 756.413 66.0060 27 10 -3 3 662.222 60.3797 10 -10 3 -4 71.1904 25.2194 27 10 -3 4-0.46888 22.3878 10 -10 3 -5 306.753 35.7344 27 10 -3 5 248.495 35.1102 10 10 -2 -3 3719.05 141.065 16 10 -2 -2 523.433 56.5851 16 10 -2 -1 257.249 46.3090 16 -10 2 1 217.781 36.2526 27 10 -2 0 4920.52 193.339 16 -10 2 0 4928.82 182.857 27 10 -2 1 9540.95 293.009 16 -10 2 -1 9898.21 295.069 27 10 -2 2 3024.30 140.645 16 -10 2 -2 2993.40 143.825 27 10 -2 2 2681.80 129.958 10 10 -2 3 1349.25 87.4413 16 -10 2 -3 1433.15 97.8890 27 10 -2 3 1267.41 89.4753 10 10 -2 4 6838.59 204.008 16 -10 2 -4 7492.95 236.755 27 10 -2 4 6844.37 230.275 10 -10 2 -5 9918.55 268.198 6 10 -2 5 10251.0 291.903 10 -10 2 -6 5240.06 162.755 27 -10 2 -6 5177.23 163.184 6 10 -2 6 4797.88 170.650 10 10 -1 -3 4143.45 151.639 16 10 -1 -2 28.3510 26.2236 16 10 -1 -1 4346.04 179.590 16 -10 1 1 4269.63 158.895 27 10 -1 0 6365.85 230.838 16 10 -1 1 4884.85 196.964 16 10 -1 2 2149.86 124.213 16 10 -1 3 1477.35 95.9132 16 10 -1 3 1384.75 90.7846 10 10 -1 4 1861.99 101.748 16 10 -1 4 1845.90 109.387 10 -10 1 -5 953.672 70.7274 6 10 -1 5 855.674 73.7377 10 -10 1 -6 2253.56 110.977 27 -10 1 -6 2186.24 106.956 6 10 -1 6 2127.04 112.831 10 -10 1 -7 12568.2 300.523 27 10 -1 7 12463.4 324.519 10 10 0 -3 144.256 29.2016 16 10 0 -2 42.8535 24.7568 16 10 0 -1 333.605 48.3272 16 10 0 0 344.017 51.4808 16 10 0 1 2684.04 142.936 16 10 0 2 12580.9 356.659 16 10 0 2 11751.9 348.110 11 10 0 3 18504.2 467.789 16 10 0 3 18806.9 484.497 11 10 0 4 4877.15 183.061 16 10 0 4 4927.48 203.968 11 10 0 5 3273.25 130.801 16 10 0 5 3649.52 163.026 11 -10 0 -5 3415.19 142.039 6 10 0 5 3197.83 144.142 10 10 0 6 10610.2 305.103 11 -10 0 -6 10207.1 287.450 6 -10 0 -7 15488.4 369.567 27 10 0 7 15607.4 383.349 11 -10 0 -7 16071.0 382.753 6 -10 0 -8 7744.82 216.643 6 10 1 -2 227.781 35.1149 16 10 1 -1 458.001 55.4597 16 10 1 0 2119.44 121.430 16 10 1 1 2504.11 134.728 16 10 1 1 2142.28 114.671 11 10 1 2 2439.15 131.212 16 10 1 2 2090.78 120.890 11 10 1 3 48.0740 29.6340 16 10 1 3 48.5589 28.7778 11 10 1 4 1974.16 110.937 16 10 1 4 2013.64 121.742 11 10 1 5 5298.89 181.906 16 10 1 5 6129.10 220.754 11 10 1 6 313.608 47.2144 11 -10 -1 -6 246.025 40.2197 6 10 1 7 873.264 71.5434 11 -10 -1 -7 885.408 67.2514 6 10 1 8 4589.62 155.455 11 -10 -1 -8 4838.02 160.692 6 10 2 -2 3980.98 136.663 16 10 2 -1-11.1184 21.8976 16 10 2 0 512.956 56.3081 16 10 2 1 983.511 78.3012 16 10 2 2 43.7799 25.7515 16 10 2 2 135.299 31.7347 11 10 2 3 1925.22 110.076 16 10 2 3 1750.71 106.919 11 10 2 4 6015.07 205.271 16 10 2 4 5918.25 217.229 11 10 2 5 6805.67 210.374 16 10 2 5 7211.31 239.421 11 10 2 6 1329.61 92.7042 11 -10 -2 -6 1276.29 78.8345 6 10 2 7 931.499 72.4433 11 -10 -2 -7 1007.08 68.8587 6 10 2 8 31.3912 21.0758 11 -10 -2 -8 20.6400 19.8505 6 10 3 -1 794.775 55.0029 16 10 3 0 168.177 31.7209 16 10 3 1 148.356 30.7565 16 10 3 2 54.2700 28.0477 16 10 3 3 1254.18 83.0072 16 10 3 3 1097.77 74.5559 11 10 3 4 4167.02 154.589 16 10 3 4 3514.79 149.122 11 10 3 5 416.424 43.4586 16 10 3 5 579.500 57.3110 11 10 3 6 163.682 33.8661 11 10 3 7 160.018 33.9487 11 -10 -3 -7 171.191 29.5021 6 10 3 8 301.372 35.9314 11 10 4 1-2.47340 17.3095 16 10 4 2-5.11326 16.6994 16 10 4 3 1461.47 80.6902 16 10 4 4 4145.43 139.923 16 10 4 4 3753.76 131.243 11 10 4 5 216.482 33.1016 11 10 4 6 1719.56 86.3807 11 10 4 7 1886.75 87.1451 11 0 0 0 0.00 0.00 0 TITL RX-CuATSM-F6 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 8.722194 9.047374 13.400647 72.3606 82.0136 89.4061 ZERR 2.00 0.000220 0.000249 0.000371 0.0025 0.0022 0.0022 LATT 1 SFAC C H N F S Cu UNIT 20.00 24.00 12.00 12.00 4.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 94406 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.42644(3) 0.27497(3) 0.44648(2) 0.01782(11) Uani 1 1 d . . . . . S1 S 0.20118(6) 0.14161(6) 0.47367(4) 0.02104(13) Uani 1 1 d . . . . . S2 S 0.44834(6) 0.46317(6) 0.29088(4) 0.02347(13) Uani 1 1 d . . . . . F1 F 0.0622(2) -0.37827(18) 0.89824(12) 0.0495(5) Uani 1 1 d . . . . . F2 F -0.1018(2) -0.2491(3) 0.80363(19) 0.0752(8) Uani 1 1 d . . . . . F3 F 0.0740(4) -0.1297(2) 0.85210(15) 0.0850(9) Uani 1 1 d . . . . . F4 F 0.99625(17) 0.59326(16) 0.22329(13) 0.0361(3) Uani 1 1 d . . . . . F5 F 1.06477(17) 0.83353(17) 0.18626(13) 0.0364(3) Uani 1 1 d . . . . . F6 F 0.93898(18) 0.7593(2) 0.08168(12) 0.0431(4) Uani 1 1 d . . . . . N1 N 0.1340(2) -0.1150(2) 0.63285(15) 0.0228(4) Uani 1 1 d . . . . . H1N H 0.0460 -0.1072 0.6069 0.027 Uiso 1 1 calc R U . . . N2 N 0.3690(2) -0.0044(2) 0.63256(14) 0.0197(3) Uani 1 1 d . . . . . N3 N 0.4670(2) 0.1210(2) 0.57828(13) 0.0172(3) Uani 1 1 d . . . . . N4 N 0.6177(2) 0.3665(2) 0.46636(14) 0.0182(3) Uani 1 1 d . . . . . N5 N 0.6882(2) 0.4998(2) 0.39580(14) 0.0202(4) Uani 1 1 d . . . . . N6 N 0.6707(2) 0.6803(2) 0.23648(15) 0.0244(4) Uani 1 1 d . . . . . H6N H 0.6257 0.7110 0.1791 0.029 Uiso 1 1 calc R U . . . C1 C 0.0462(4) -0.2508(3) 0.8188(2) 0.0395(6) Uani 1 1 d . . . . . C2 C 0.1535(3) -0.2489(2) 0.72119(18) 0.0247(4) Uani 1 1 d . . . . . H2A H 0.2618 -0.2492 0.7357 0.030 Uiso 1 1 calc R U . . . H2B H 0.1343 -0.3442 0.7025 0.030 Uiso 1 1 calc R U . . . C3 C 0.2437(2) -0.0008(2) 0.58778(16) 0.0191(4) Uani 1 1 d . . . . . C4 C 0.5892(2) 0.1488(2) 0.61555(16) 0.0191(4) Uani 1 1 d . . . . . C5 C 0.6808(2) 0.2902(2) 0.54782(16) 0.0190(4) Uani 1 1 d . . . . . C6 C 0.6135(2) 0.5493(2) 0.31368(17) 0.0204(4) Uani 1 1 d . . . . . C7 C 0.8011(3) 0.7716(3) 0.24335(18) 0.0253(5) Uani 1 1 d . . . . . H7A H 0.8141 0.7498 0.3186 0.030 Uiso 1 1 calc R U . . . H7B H 0.7795 0.8830 0.2152 0.030 Uiso 1 1 calc R U . . . C8 C 0.9493(3) 0.7385(3) 0.18314(18) 0.0262(5) Uani 1 1 d . . . . . C9 C 0.6347(3) 0.0538(3) 0.71828(17) 0.0248(4) Uani 1 1 d . . . . . H9A H 0.6196 0.1129 0.7691 0.037 Uiso 1 1 calc R U . . . H9B H 0.7440 0.0281 0.7076 0.037 Uiso 1 1 calc R U . . . H9C H 0.5706 -0.0420 0.7457 0.037 Uiso 1 1 calc R U . . . C10 C 0.8317(2) 0.3348(3) 0.57263(19) 0.0257(5) Uani 1 1 d . . . . . H10A H 0.9084 0.2576 0.5650 0.039 Uiso 1 1 calc R U . . . H10B H 0.8186 0.3393 0.6455 0.039 Uiso 1 1 calc R U . . . H10C H 0.8675 0.4368 0.5238 0.039 Uiso 1 1 calc R U . . . C1A C 0.5363(16) 0.1756(8) 1.0103(5) 0.0456(8) Uiso 0.285(4) 1 d D U P A -1 C2A C 0.3827(14) 0.1356(11) 1.0115(7) 0.0456(8) Uiso 0.285(4) 1 d D U P A -1 H2A1 H 0.3037 0.2066 1.0179 0.055 Uiso 0.285(4) 1 calc R U P A -1 C3A C 0.3451(10) -0.0087(14) 1.0033(8) 0.0456(8) Uiso 0.285(4) 1 d D U P A -1 H3A H 0.2400 -0.0363 1.0041 0.055 Uiso 0.285(4) 1 calc R U P A -1 C4A C 0.4601(15) -0.1130(8) 0.9939(7) 0.0456(8) Uiso 0.285(4) 1 d D U P A -1 H4A H 0.4340 -0.2116 0.9883 0.055 Uiso 0.285(4) 1 calc R U P A -1 C5A C 0.6137(12) -0.0720(13) 0.9926(7) 0.0456(8) Uiso 0.285(4) 1 d D U P A -1 H5A H 0.6930 -0.1427 0.9860 0.055 Uiso 0.285(4) 1 calc R U P A -1 C6A C 0.6517(10) 0.0727(16) 1.0011(7) 0.0456(8) Uiso 0.285(4) 1 d D U P A -1 H6A H 0.7566 0.1005 1.0006 0.055 Uiso 0.285(4) 1 calc R U P A -1 C7A C 0.6131(12) 0.3131(10) 1.0165(7) 0.0456(8) Uiso 0.285(4) 1 d D U P A -1 H7A1 H 0.5359 0.3905 1.0228 0.068 Uiso 0.285(4) 1 calc R U P A -1 H7A2 H 0.6878 0.3561 0.9524 0.068 Uiso 0.285(4) 1 calc R U P A -1 H7A3 H 0.6675 0.2857 1.0786 0.068 Uiso 0.285(4) 1 calc R U P A -1 C1B C 0.441(2) 0.1678(12) 1.0126(6) 0.0456(8) Uiso 0.215(4) 1 d D U P A -2 C2B C 0.3449(14) 0.0474(18) 1.0122(9) 0.0456(8) Uiso 0.215(4) 1 d D U P A -2 H2B1 H 0.2362 0.0605 1.0174 0.055 Uiso 0.215(4) 1 calc R U P A -2 C3B C 0.4041(17) -0.0924(15) 1.0043(9) 0.0456(8) Uiso 0.215(4) 1 d D U P A -2 H3B H 0.3361 -0.1738 1.0044 0.055 Uiso 0.215(4) 1 calc R U P A -2 C4B C 0.5640(19) -0.1133(15) 0.9963(10) 0.0456(8) Uiso 0.215(4) 1 d D U P A -2 H4B H 0.6065 -0.2079 0.9903 0.055 Uiso 0.215(4) 1 calc R U P A -2 C5B C 0.6585(15) 0.0080(19) 0.9974(12) 0.0456(8) Uiso 0.215(4) 1 d D U P A -2 H5B H 0.7671 -0.0057 0.9928 0.055 Uiso 0.215(4) 1 calc R U P A -2 C6B C 0.6016(19) 0.1487(15) 1.0048(9) 0.0456(8) Uiso 0.215(4) 1 d D U P A -2 H6B H 0.6698 0.2301 1.0045 0.055 Uiso 0.215(4) 1 calc R U P A -2 C7B C 0.4229(16) 0.3234(12) 1.0192(9) 0.0456(8) Uiso 0.215(4) 1 d D U P A -2 H7B1 H 0.5249 0.3703 1.0163 0.068 Uiso 0.215(4) 1 calc R U P A -2 H7B2 H 0.3587 0.3200 1.0860 0.068 Uiso 0.215(4) 1 calc R U P A -2 H7B3 H 0.3729 0.3856 0.9598 0.068 Uiso 0.215(4) 1 calc R U P A -2 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 Cu1 0.01333(17) 0.02152(17) 0.01724(17) -0.00404(12) -0.00153(11) -0.00310(12) S1 0.0146(2) 0.0253(3) 0.0214(3) -0.0040(2) -0.00318(18) -0.00422(18) S2 0.0184(3) 0.0290(3) 0.0195(3) -0.0018(2) -0.00303(19) -0.0038(2) F1 0.0883(14) 0.0236(7) 0.0272(8) 0.0003(6) 0.0051(8) -0.0065(8) F2 0.0385(11) 0.0682(13) 0.0800(15) 0.0171(11) 0.0315(10) 0.0131(9) F3 0.186(3) 0.0247(8) 0.0345(10) -0.0135(7) 0.0272(13) -0.0132(12) F4 0.0299(8) 0.0260(7) 0.0516(9) -0.0131(6) -0.0003(7) -0.0018(6) F5 0.0289(7) 0.0305(7) 0.0452(9) -0.0047(6) -0.0049(6) -0.0130(6) F6 0.0321(8) 0.0719(11) 0.0250(7) -0.0174(7) 0.0034(6) -0.0037(7) N1 0.0180(9) 0.0246(9) 0.0239(9) -0.0051(7) -0.0015(7) -0.0047(7) N2 0.0177(8) 0.0208(8) 0.0195(8) -0.0056(7) 0.0001(7) -0.0035(7) N3 0.0155(8) 0.0184(8) 0.0173(8) -0.0053(6) -0.0008(6) -0.0013(6) N4 0.0144(8) 0.0205(8) 0.0191(8) -0.0068(7) 0.0010(6) -0.0031(6) N5 0.0170(8) 0.0204(8) 0.0211(9) -0.0047(7) 0.0007(7) -0.0035(7) N6 0.0234(9) 0.0241(9) 0.0216(9) -0.0021(7) -0.0006(7) -0.0031(7) C1 0.0605(18) 0.0191(11) 0.0305(13) -0.0030(10) 0.0117(12) 0.0000(11) C2 0.0226(11) 0.0207(10) 0.0281(11) -0.0052(9) 0.0009(9) -0.0026(8) C3 0.0182(10) 0.0205(9) 0.0196(9) -0.0088(8) 0.0004(8) -0.0013(7) C4 0.0165(9) 0.0237(10) 0.0175(9) -0.0073(8) -0.0007(7) 0.0001(8) C5 0.0141(10) 0.0251(10) 0.0186(10) -0.0087(8) 0.0000(7) -0.0010(8) C6 0.0179(10) 0.0220(10) 0.0198(10) -0.0066(8) 0.0037(8) -0.0008(8) C7 0.0284(12) 0.0207(10) 0.0253(11) -0.0069(8) 0.0013(9) -0.0047(8) C8 0.0250(11) 0.0260(11) 0.0259(11) -0.0065(9) -0.0007(9) -0.0061(9) C9 0.0239(11) 0.0297(11) 0.0197(10) -0.0045(9) -0.0061(8) -0.0026(9) C10 0.0160(10) 0.0308(11) 0.0292(11) -0.0065(9) -0.0046(8) -0.0033(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 N4 Cu1 N3 80.42(7) N4 Cu1 S2 85.53(5) N3 Cu1 S2 164.70(6) N4 Cu1 S1 163.71(6) N3 Cu1 S1 84.92(5) S2 Cu1 S1 109.72(2) C3 S1 Cu1 94.43(7) C6 S2 Cu1 93.62(7) C3 N1 C2 123.59(19) C3 N1 H1N 118.2 C2 N1 H1N 118.2 C3 N2 N3 111.00(17) C4 N3 N2 120.91(18) C4 N3 Cu1 115.70(14) N2 N3 Cu1 123.27(13) C5 N4 N5 120.65(18) C5 N4 Cu1 116.32(14) N5 N4 Cu1 122.94(14) C6 N5 N4 110.60(17) C6 N6 C7 123.66(19) C6 N6 H6N 118.2 C7 N6 H6N 118.2 F1 C1 F2 106.9(2) F1 C1 F3 106.8(2) F2 C1 F3 108.1(3) F1 C1 C2 111.1(2) F2 C1 C2 111.8(2) F3 C1 C2 111.9(2) N1 C2 C1 112.11(19) N1 C2 H2A 109.2 C1 C2 H2A 109.2 N1 C2 H2B 109.2 C1 C2 H2B 109.2 H2A C2 H2B 107.9 N2 C3 N1 118.32(19) N2 C3 S1 126.20(16) N1 C3 S1 115.48(16) N3 C4 C5 113.92(18) N3 C4 C9 124.5(2) C5 C4 C9 121.58(18) N4 C5 C4 113.52(18) N4 C5 C10 124.47(19) C4 C5 C10 122.01(18) N5 C6 N6 117.26(19) N5 C6 S2 127.14(17) N6 C6 S2 115.58(16) N6 C7 C8 112.68(18) N6 C7 H7A 109.1 C8 C7 H7A 109.1 N6 C7 H7B 109.1 C8 C7 H7B 109.1 H7A C7 H7B 107.8 F6 C8 F5 107.17(19) F6 C8 F4 107.1(2) F5 C8 F4 106.21(19) F6 C8 C7 112.6(2) F5 C8 C7 110.29(19) F4 C8 C7 113.08(19) C4 C9 H9A 109.5 C4 C9 H9B 109.5 H9A C9 H9B 109.5 C4 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C5 C10 H10A 109.5 C5 C10 H10B 109.5 H10A C10 H10B 109.5 C5 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 C6A C1A C2A 120.4(4) C6A C1A C7A 106.1(11) C2A C1A C7A 133.4(12) C1A C2A C3A 119.7(4) C1A C2A H2A1 120.2 C3A C2A H2A1 120.2 C4A C3A C2A 120.4(4) C4A C3A H3A 119.8 C2A C3A H3A 119.8 C3A C4A C5A 119.5(4) C3A C4A H4A 120.2 C5A C4A H4A 120.2 C4A C5A C6A 120.1(4) C4A C5A H5A 119.9 C6A C5A H5A 120.0 C1A C6A C5A 119.8(4) C1A C6A H6A 120.1 C5A C6A H6A 120.1 C1A C7A H7A1 109.5 C1A C7A H7A2 109.5 H7A1 C7A H7A2 109.5 C1A C7A H7A3 109.5 H7A1 C7A H7A3 109.5 H7A2 C7A H7A3 109.5 C2B C1B C6B 119.5(9) C2B C1B C7B 136.7(14) C6B C1B C7B 103.9(14) C1B C2B C3B 121.3(9) C1B C2B H2B1 119.3 C3B C2B H2B1 119.4 C2B C3B C4B 120.0(9) C2B C3B H3B 120.0 C4B C3B H3B 120.0 C5B C4B C3B 118.0(9) C5B C4B H4B 121.0 C3B C4B H4B 121.0 C4B C5B C6B 122.9(10) C4B C5B H5B 118.5 C6B C5B H5B 118.6 C5B C6B C1B 118.4(9) C5B C6B H6B 120.8 C1B C6B H6B 120.8 C1B C7B H7B1 109.5 C1B C7B H7B2 109.5 H7B1 C7B H7B2 109.5 C1B C7B H7B3 109.5 H7B1 C7B H7B3 109.5 H7B2 C7B H7B3 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cu1 N4 1.9561(17) Cu1 N3 1.9641(17) Cu1 S2 2.2423(6) Cu1 S1 2.2434(6) S1 C3 1.758(2) S2 C6 1.751(2) F1 C1 1.333(3) F2 C1 1.333(4) F3 C1 1.338(3) F4 C8 1.344(3) F5 C8 1.344(3) F6 C8 1.331(3) N1 C3 1.352(3) N1 C2 1.443(3) N1 H1N 0.8800 N2 C3 1.314(3) N2 N3 1.376(2) N3 C4 1.296(3) N4 C5 1.293(3) N4 N5 1.374(2) N5 C6 1.316(3) N6 C6 1.360(3) N6 C7 1.442(3) N6 H6N 0.8800 C1 C2 1.495(3) C2 H2A 0.9900 C2 H2B 0.9900 C4 C5 1.488(3) C4 C9 1.490(3) C5 C10 1.490(3) C7 C8 1.503(3) C7 H7A 0.9900 C7 H7B 0.9900 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 C1A C6A 1.382(6) C1A C2A 1.387(6) C1A C7A 1.449(8) C2A C3A 1.390(6) C2A H2A1 0.9500 C3A C4A 1.389(6) C3A H3A 0.9500 C4A C5A 1.391(6) C4A H4A 0.9500 C5A C6A 1.396(6) C5A H5A 0.9500 C6A H6A 0.9500 C7A H7A1 0.9800 C7A H7A2 0.9800 C7A H7A3 0.9800 C1B C2B 1.385(7) C1B C6B 1.401(7) C1B C7B 1.443(11) C2B C3B 1.389(7) C2B H2B1 0.9500 C3B C4B 1.399(7) C3B H3B 0.9500 C4B C5B 1.384(7) C4B H4B 0.9500 C5B C6B 1.388(7) C5B H5B 0.9500 C6B H6B 0.9500 C7B H7B1 0.9800 C7B H7B2 0.9800 C7B H7B3 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 C3 N2 N3 C4 172.45(18) C3 N2 N3 Cu1 -3.6(2) C5 N4 N5 C6 173.39(18) Cu1 N4 N5 C6 -3.0(2) C3 N1 C2 C1 113.7(2) F1 C1 C2 N1 177.7(2) F2 C1 C2 N1 58.3(3) F3 C1 C2 N1 -63.1(3) N3 N2 C3 N1 -178.85(17) N3 N2 C3 S1 0.2(3) C2 N1 C3 N2 -6.5(3) C2 N1 C3 S1 174.38(16) Cu1 S1 C3 N2 2.37(19) Cu1 S1 C3 N1 -178.55(15) N2 N3 C4 C5 -179.02(17) Cu1 N3 C4 C5 -2.7(2) N2 N3 C4 C9 -1.1(3) Cu1 N3 C4 C9 175.23(16) N5 N4 C5 C4 -179.82(16) Cu1 N4 C5 C4 -3.2(2) N5 N4 C5 C10 -0.9(3) Cu1 N4 C5 C10 175.68(16) N3 C4 C5 N4 3.9(3) C9 C4 C5 N4 -174.12(19) N3 C4 C5 C10 -175.04(19) C9 C4 C5 C10 7.0(3) N4 N5 C6 N6 -179.54(17) N4 N5 C6 S2 -0.7(3) C7 N6 C6 N5 -4.2(3) C7 N6 C6 S2 176.86(16) Cu1 S2 C6 N5 3.09(19) Cu1 S2 C6 N6 -178.05(15) C6 N6 C7 C8 99.8(2) N6 C7 C8 F6 56.3(3) N6 C7 C8 F5 175.95(18) N6 C7 C8 F4 -65.3(3) C6A C1A C2A C3A -0.1(3) C7A C1A C2A C3A 179.6(3) C1A C2A C3A C4A 0.0(3) C2A C3A C4A C5A -0.1(6) C3A C4A C5A C6A 0.2(8) C2A C1A C6A C5A 0.3(6) C7A C1A C6A C5A -179.5(5) C4A C5A C6A C1A -0.3(8) C6B C1B C2B C3B 0.1(3) C7B C1B C2B C3B 179.9(4) C1B C2B C3B C4B -0.2(3) C2B C3B C4B C5B 0.5(6) C3B C4B C5B C6B -0.8(9) C4B C5B C6B C1B 0.7(9) C2B C1B C6B C5B -0.3(6) C7B C1B C6B C5B 179.8(5)