#------------------------------------------------------------------------------ #$Date: 2019-12-12 12:50:50 +0200 (Thu, 12 Dec 2019) $ #$Revision: 245020 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556532.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_1556532 loop_ _publ_author_name 'Craze, A.R.' 'Sciortino, N.F.' 'Badbhade, M.M.' 'Kepert, C.J.' 'Marjo, C.E.' 'Li, F.' _publ_section_title ; Investigation of the Spin Crossover Properties of Three Dinulear Fe(II) Triple Helicates by Variation of the Steric Nature of the Ligand Type ; _journal_name_full Inorganics _journal_page_first 62 _journal_paper_doi 10.3390/inorganics5040062 _journal_volume 5 _journal_year 2017 _chemical_formula_moiety ; C63 H54 Fe2 N18, 2(B0.4 F0.8), 2(B F4), 2(B0.6 F3.2), 2(C0.5 H0.75 N0.5), 0.5(C2 H3 N) ; _chemical_formula_sum 'C65 H57 B4 F16 Fe2 N19.5' _chemical_formula_weight 1570.24 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _cell_angle_alpha 90 _cell_angle_beta 107.00(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.131(4) _cell_length_b 17.391(4) _cell_length_c 21.069(4) _cell_measurement_reflns_used 2494 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 20.00 _cell_measurement_theta_min 2.26 _cell_volume 7404(3) _computing_cell_refinement 'ShelXL least squares' _computing_data_collection XDS _computing_data_reduction xprep _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.917 _diffrn_measured_fraction_theta_max 0.911 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0697 _diffrn_reflns_av_unetI/netI 0.0341 _diffrn_reflns_Laue_measured_fraction_full 0.917 _diffrn_reflns_Laue_measured_fraction_max 0.911 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 50460 _diffrn_reflns_point_group_measured_fraction_full 0.917 _diffrn_reflns_point_group_measured_fraction_max 0.911 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.499 _diffrn_reflns_theta_min 1.545 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.486 _exptl_absorpt_correction_type none _exptl_crystal_colour 'light orange' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.409 _exptl_crystal_description needle _exptl_crystal_F_000 3198 _exptl_crystal_recrystallization_method 'diethyl ether vapour diffusion into acetonitrile' _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.371 _refine_diff_density_min -0.555 _refine_diff_density_rms 0.124 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 630 _refine_ls_number_reflns 6995 _refine_ls_number_restraints 218 _refine_ls_restrained_S_all 1.416 _refine_ls_R_factor_all 0.1371 _refine_ls_R_factor_gt 0.1035 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1280P)^2^+69.2223P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2930 _refine_ls_wR_factor_ref 0.3220 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4686 _reflns_number_total 6995 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; fl206_a.res created by SHELXL-2014/7 TITL FL206_a.res in C2/c REM Old TITL FL206 in C2/m REM SHELXT solution in C2/c REM R1 0.291, Rweak 0.034, Alpha 0.096, Orientation as input REM Formula found by SHELXT: C73 B4 N18 F16 Fe2 CELL 0.71073 21.1307 17.391 21.069 90 106.997 90 ZERR 4 0.0042 0.0035 0.0042 0 0.03 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H B F Fe N UNIT 260 228 16 64 8 78 EQIV $1 1.5-X,0.5-Y,1-Z EQIV $2 1-X,-Y,1-Z EQIV $3 0.5-X,-0.5+Y,1.5-Z EQIV $4 0.5+X,0.5-Y,0.5+Z DFIX 1.42 B01B B01C DFIX 1.39 F00X B01B F00Y B01C F3 B01B F009 B01C F10 B01B F00T B01C F00H = B01C F1 B01B SADI C1 C2 C11A C2 DELU C3B' C4C RIGU N1B N2B N1B' N2B' C1B C2B C3B C1B' > C3B' RIGU F009 > F00Y RIGU C1 C2 C5 C6 C7 C8 C11A C12A C13A C14A C15A > C17A RIGU C3 C15A RIGU C9 C5A C6A C7A C8A C9A C10A C5A' C6A' C7A' > C9A' RIGU C4B C4C EADP B01C B01B EXYZ B01C B01B L.S. 10 PLAN 20 SIZE 0.02 0.01 0.01 HTAB N2B F003_$1 HTAB C1B' N01L_$2 HTAB C2AA F3_$3 HTAB N5A F00X_$4 HTAB C6A F10 BOND $H LIST 6 fmap 2 acta OMIT -3 53 REM REM REM WGHT 0.128000 69.222290 FVAR 0.21048 FE01 5 0.439835 0.277626 0.460401 11.00000 0.05078 0.07271 = 0.02671 0.00078 0.00853 0.00084 N1A 6 0.388212 0.366784 0.401295 11.00000 0.06327 0.09179 = 0.03437 0.00029 0.00555 -0.01283 N2A 6 0.341731 0.464718 0.336752 11.00000 0.07934 0.11978 = 0.04645 0.02682 -0.00945 -0.02734 AFIX 43 H2A 2 0.333005 0.497017 0.304440 11.00000 -1.20000 AFIX 0 N3A 6 0.364855 0.306911 0.508995 11.00000 0.04537 0.07754 = 0.02766 0.00099 0.00415 -0.00800 N4A 6 0.521399 0.177148 0.980420 11.00000 0.04281 0.07744 = 0.02596 0.00092 0.00617 0.00478 N5A 6 0.678401 0.103877 1.160055 11.00000 0.07402 0.12316 = 0.04302 0.01723 0.00424 0.03439 AFIX 43 H5A 2 0.708956 0.084344 1.192408 11.00000 -1.20000 AFIX 0 N6A 6 0.615453 0.189165 1.096460 11.00000 0.04637 0.08591 = 0.03478 -0.00005 0.00320 -0.00496 PART 1 N1B 6 0.525611 0.276884 0.417482 10.50000 0.05831 0.05906 = 0.03573 0.01276 0.02812 0.01223 N2B 6 0.610812 0.266927 0.378025 10.50000 0.06714 0.07048 = 0.05571 -0.00067 0.03795 0.00929 AFIX 43 H2B 2 0.633783 0.253542 0.352224 10.50000 -1.20000 AFIX 0 PART 0 N3B 6 0.513507 0.352704 0.520798 11.00000 0.04137 0.07050 = 0.04610 0.01240 0.02025 0.01051 PART 2 N1B' 6 0.505652 0.261102 0.413894 10.50000 0.07308 0.08753 = 0.04275 0.00558 0.02094 0.00620 N2B' 6 0.580172 0.240976 0.359260 10.50000 0.07375 0.07987 = 0.04266 -0.00389 0.02449 0.00211 AFIX 43 H2B' 2 0.597544 0.221073 0.330909 10.50000 -1.20000 AFIX 0 C1 1 0.318257 0.135851 0.729009 10.50000 0.06605 0.13034 = 0.02961 -0.00699 0.01060 -0.02885 AFIX 23 H1A 2 0.315932 0.081651 0.717694 10.50000 -1.20000 H1B 2 0.275618 0.151153 0.733468 10.50000 -1.20000 AFIX 66 PART 0 PART 1 C3 1 0.470505 0.181124 0.918499 10.50000 0.04992 0.06224 = 0.02018 -0.00413 -0.00038 0.00083 C5 1 0.484786 0.186712 0.858315 10.50000 0.03798 0.08505 = 0.01864 -0.00321 0.00258 -0.00899 AFIX 43 H5 2 0.528492 0.190438 0.857649 10.50000 -1.20000 AFIX 65 C6 1 0.433742 0.186731 0.799127 10.50000 0.04160 0.10237 = 0.01555 0.00064 0.00196 -0.01136 AFIX 43 H6 2 0.443297 0.190470 0.758859 10.50000 -1.20000 AFIX 65 C12A 1 0.368418 0.181162 0.800122 10.50000 0.03932 0.07222 = 0.02767 -0.00079 0.00469 -0.01165 C7 1 0.354137 0.175574 0.860306 10.50000 0.04957 0.06618 = 0.02876 0.00333 0.01026 -0.01047 AFIX 43 H7 2 0.310431 0.171847 0.860971 10.50000 -1.20000 AFIX 65 C8 1 0.405180 0.175555 0.919495 10.50000 0.04772 0.06878 = 0.03195 0.00051 0.01121 -0.00648 AFIX 43 H8 2 0.395625 0.171816 0.959762 10.50000 -1.20000 AFIX 0 PART 0 C1A 1 0.384787 0.406105 0.346811 11.00000 0.09099 0.11656 = 0.04030 0.00879 0.00852 -0.02673 AFIX 43 H1AA 2 0.409699 0.394362 0.318289 11.00000 -1.20000 AFIX 0 C2A 1 0.314413 0.462838 0.388289 11.00000 0.06227 0.09043 = 0.06887 0.01344 -0.01199 -0.00986 AFIX 43 H2AA 2 0.282843 0.496371 0.395324 11.00000 -1.20000 AFIX 0 C3A 1 0.342668 0.402129 0.427149 11.00000 0.05475 0.07576 = 0.04780 0.00972 -0.00124 -0.00298 C4A 1 0.331360 0.367444 0.485042 11.00000 0.04560 0.08152 = 0.04828 -0.00305 -0.00146 0.00239 AFIX 43 H4A 2 0.300874 0.388139 0.504416 11.00000 -1.20000 AFIX 66 PART 1 C7A 1 0.333863 0.292507 0.671287 10.50000 0.04634 0.06996 = 0.03550 0.00779 0.01525 0.00228 AFIX 43 H7A 2 0.330629 0.323581 0.706129 10.50000 -1.20000 AFIX 65 C8A 1 0.324007 0.213651 0.673542 10.50000 0.03516 0.07119 = 0.02923 0.00819 0.00872 0.00324 C9A 1 0.328840 0.167208 0.621467 10.50000 0.04348 0.07064 = 0.02980 0.00845 0.01011 0.00200 AFIX 43 H9A 2 0.322245 0.114449 0.622975 10.50000 -1.20000 AFIX 65 C9 1 0.343529 0.199620 0.567136 10.50000 0.04785 0.07096 = 0.03168 0.00661 0.01400 0.00660 AFIX 43 H9 2 0.346762 0.168546 0.532295 10.50000 -1.20000 AFIX 65 C5A 1 0.353385 0.278476 0.564881 10.50000 0.04369 0.07035 = 0.03056 0.00863 0.01660 0.00350 C6A 1 0.348552 0.324920 0.616956 10.50000 0.04114 0.07080 = 0.03254 0.01007 0.01398 0.00045 AFIX 43 H6A 2 0.355146 0.377679 0.615447 10.50000 -1.20000 AFIX 0 C11A 1 0.311208 0.175624 0.736502 10.50000 0.03736 0.10076 = 0.01694 -0.00447 0.00465 -0.02104 AFIX 23 H11A 2 0.272656 0.199726 0.744082 10.50000 -1.20000 H11B 2 0.300787 0.121740 0.727007 10.50000 -1.20000 AFIX 66 PART 0 PART 2 C15A 1 0.469977 0.164076 0.917803 10.50000 0.04192 0.07141 = 0.02066 0.00098 0.00524 -0.00616 C16A 1 0.485374 0.130467 0.864310 10.50000 0.04724 0.12351 = 0.03609 -0.02116 0.01307 -0.01116 AFIX 43 H16A 2 0.528156 0.113192 0.869017 10.50000 -1.20000 AFIX 65 C17A 1 0.436830 0.122679 0.803782 10.50000 0.05877 0.12690 = 0.03184 -0.01640 0.01027 -0.02001 AFIX 43 H17A 2 0.447132 0.100192 0.767992 10.50000 -1.20000 AFIX 65 C2 1 0.372888 0.148498 0.796746 10.50000 0.05428 0.09601 = 0.03561 -0.00807 0.01111 -0.02855 C13A 1 0.357490 0.182107 0.850239 10.50000 0.04600 0.06935 = 0.02336 0.01060 0.00091 -0.01634 AFIX 43 H13A 2 0.314708 0.199382 0.845531 10.50000 -1.20000 AFIX 65 C14A 1 0.406034 0.189896 0.910768 10.50000 0.04359 0.06507 = 0.02801 0.00327 0.00581 -0.00764 AFIX 43 H14A 2 0.395732 0.212382 0.946558 10.50000 -1.20000 AFIX 0 PART 0 C18A 1 0.545595 0.113485 1.007582 11.00000 0.06628 0.07214 = 0.02570 -0.00381 0.00423 -0.00426 AFIX 43 H18A 2 0.530365 0.066433 0.988062 11.00000 -1.20000 AFIX 0 C19A 1 0.597586 0.117932 1.069874 11.00000 0.06218 0.07525 = 0.02908 0.00273 0.00603 0.00875 C20A 1 0.637684 0.063711 1.110032 11.00000 0.08492 0.09816 = 0.03658 0.00464 -0.00856 0.02548 AFIX 43 H20A 2 0.636754 0.010730 1.103836 11.00000 -1.20000 AFIX 0 C21A 1 0.664359 0.177685 1.151956 11.00000 0.05650 0.10761 = 0.04072 0.00224 0.00479 -0.00681 AFIX 43 H21A 2 0.685627 0.216285 1.180933 11.00000 -1.20000 AFIX 66 PART 2 C7A' 1 0.343729 0.260652 0.679304 10.50000 0.07185 0.08287 = 0.02670 0.00480 0.00432 -0.01010 AFIX 43 H7A' 2 0.344592 0.285950 0.718437 10.50000 -1.20000 AFIX 65 C8A' 1 0.332707 0.181807 0.673802 10.50000 0.03484 0.07945 = 0.03787 0.00935 -0.00550 -0.00659 C9A' 1 0.331417 0.143996 0.615313 10.50000 0.03614 0.08370 = 0.03830 0.00546 0.00112 -0.00790 AFIX 43 H9A' 2 0.324043 0.091243 0.611631 10.50000 -1.20000 AFIX 65 C10A 1 0.341149 0.185030 0.562325 10.50000 0.04271 0.08604 = 0.04282 0.00150 0.00511 -0.01367 AFIX 43 H10A 2 0.340285 0.159731 0.523192 10.50000 -1.20000 AFIX 65 C5A' 1 0.352170 0.263875 0.567827 10.50000 0.04539 0.08609 = 0.02490 0.00376 -0.00355 -0.01439 C6A' 1 0.353460 0.301687 0.626316 10.50000 0.07397 0.08635 = 0.03149 0.00523 0.00279 -0.01328 AFIX 43 H6A' 2 0.360835 0.354440 0.629997 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C1B 1 0.547641 0.246729 0.371191 10.50000 0.06576 0.07937 = 0.05024 0.00129 0.03813 0.00522 AFIX 43 H1BA 2 0.522669 0.215096 0.337546 10.50000 -1.20000 AFIX 0 C2B 1 0.631366 0.310868 0.431239 10.50000 0.06055 0.06507 = 0.05674 0.00238 0.03652 0.01232 AFIX 43 H2BA 2 0.673127 0.332754 0.447700 10.50000 -1.20000 AFIX 0 C3B 1 0.579315 0.318179 0.457768 10.50000 0.05272 0.05470 = 0.04062 0.01112 0.02614 0.01530 C4B 1 0.567830 0.363250 0.513157 10.50000 0.09830 0.05550 = 0.05619 0.00465 0.04068 0.03206 AFIX 43 H4B 2 0.599137 0.396429 0.539562 10.50000 -1.20000 AFIX 0 PART 0 C5B 1 0.510815 0.394803 0.578927 11.00000 0.04367 0.05576 = 0.05253 0.00514 0.01816 -0.00197 C6B 1 0.467995 0.457061 0.571562 11.00000 0.04480 0.06485 = 0.04733 0.00812 0.01099 0.00471 AFIX 43 H6B 2 0.441939 0.471817 0.529637 11.00000 -1.20000 AFIX 0 C7B 1 0.464599 0.497133 0.627855 11.00000 0.04520 0.05417 = 0.05229 0.00354 0.01042 0.00334 AFIX 43 H7B 2 0.435980 0.538801 0.622920 11.00000 -1.20000 AFIX 0 C8B 1 0.502746 0.476428 0.690835 11.00000 0.05964 0.05504 = 0.04042 0.00095 0.00273 -0.00392 C9B 1 0.543996 0.414757 0.695919 11.00000 0.08086 0.06770 = 0.03884 -0.00096 -0.01653 0.01272 AFIX 43 H9B 2 0.569836 0.399574 0.737803 11.00000 -1.20000 AFIX 0 C10B 1 0.548738 0.374185 0.641245 11.00000 0.06480 0.06379 = 0.06338 -0.00190 0.00149 0.01911 AFIX 43 H10B 2 0.577697 0.332790 0.646660 11.00000 -1.20000 AFIX 0 C11B 1 0.500000 0.523367 0.750000 10.50000 0.08608 0.05534 = 0.04284 0.00000 0.00492 0.00000 AFIX 23 H11C 2 0.538699 0.556307 0.762975 10.50000 -1.20000 H11D 2 0.461299 0.556303 0.737024 10.50000 -1.20000 AFIX 0 PART 2 C1B' 1 0.518277 0.226539 0.362866 10.50000 0.07320 0.08998 = 0.04512 0.00168 0.02083 0.00236 AFIX 43 H1B' 2 0.487907 0.195666 0.332736 10.50000 -1.20000 AFIX 0 C2B' 1 0.608891 0.289295 0.405086 10.50000 0.06834 0.07800 = 0.04164 -0.00299 0.02123 0.00657 AFIX 43 H2BB 2 0.650815 0.310685 0.412927 10.50000 -1.20000 AFIX 0 C3B' 1 0.564068 0.302279 0.439786 10.50000 0.06655 0.07808 = 0.03826 0.00646 0.02081 0.01492 C4C 1 0.568932 0.347263 0.500336 10.50000 0.03635 0.04356 = 0.06511 0.00067 0.03764 0.00247 AFIX 43 H4C 2 0.608276 0.371024 0.523693 10.50000 -1.20000 AFIX 0 F1 4 0.322159 0.611566 0.669878 10.20000 0.19481 F3 4 0.258924 0.559053 0.601457 10.20000 0.07715 F10 4 0.328142 0.465272 0.658325 10.20000 0.12501 F00X 4 0.251419 0.525183 0.700020 10.20000 0.05111 B01B 3 0.299524 0.535948 0.663697 10.40000 0.08812 0.08789 = 0.05828 0.00650 0.00317 -0.01508 PART 0 F002 4 0.730457 0.377220 0.707063 11.00000 0.06367 0.13821 = 0.04766 0.00228 0.01390 0.02841 F003 4 0.804200 0.290575 0.690323 11.00000 0.10114 0.11660 = 0.07216 0.01860 0.04145 0.04167 F008 4 0.724563 0.341627 0.603184 11.00000 0.11713 0.14613 = 0.04067 0.00418 0.01169 0.01186 F00A 4 0.808726 0.415686 0.661662 11.00000 0.07643 0.12391 = 0.11481 0.03659 0.01383 0.00436 B01A 3 0.766614 0.356053 0.666314 11.00000 0.05914 0.10075 = 0.04615 0.00950 0.01558 0.01586 PART 1 F009 4 0.327197 0.476328 0.703980 10.80000 0.09640 0.09657 = 0.04991 0.00001 0.02113 0.02389 F00H 4 0.341405 0.598169 0.687073 10.80000 0.13565 0.13837 = 0.05997 0.00763 0.00170 -0.08282 F00T 4 0.301122 0.512533 0.599324 10.80000 0.11692 0.15455 = 0.05187 0.00269 0.00710 0.02703 F00Y 4 0.239041 0.551940 0.667463 10.80000 0.05629 0.10956 = 0.22890 -0.07711 0.01030 0.01881 B01C 3 0.299524 0.535948 0.663697 10.60000 0.08812 0.08789 = 0.05828 0.00650 0.00317 -0.01508 PART 0 N2 6 0.436258 0.043137 1.076937 10.50000 0.08783 C1AA 1 0.391657 0.056241 1.051438 10.25000 0.02934 C2AA 1 0.328932 0.072387 1.020587 10.25000 0.03973 AFIX 137 H2AB 2 0.323047 0.077305 0.973831 10.25000 -1.50000 H2AC 2 0.317037 0.119818 1.037427 10.25000 -1.50000 H2AD 2 0.301250 0.031741 1.028143 10.25000 -1.50000 AFIX 0 PART 1 N01L 6 0.551577 -0.138148 0.742232 10.25000 0.03322 C4 1 0.577683 0.003121 0.735668 10.25000 0.06112 AFIX 137 H4D 2 0.546659 0.026794 0.698132 10.25000 -1.50000 H4E 2 0.621485 0.007175 0.731188 10.25000 -1.50000 H4F 2 0.576116 0.028637 0.775585 10.25000 -1.50000 AFIX 0 C0AA 1 0.560060 -0.080583 0.738968 10.25000 0.03538 HKLF 4 REM FL206_a.res in C2/c REM R1 = 0.1035 for 4686 Fo > 4sig(Fo) and 0.1371 for all 6995 data REM 630 parameters refined using 218 restraints END WGHT 0.1280 69.2366 REM Highest difference peak 1.371, deepest hole -0.555, 1-sigma level 0.124 Q1 1 0.2972 0.1161 1.0025 11.00000 0.05 1.37 Q2 1 0.3609 0.0739 1.0356 11.00000 0.05 1.00 Q3 1 0.3305 0.0238 1.0306 11.00000 0.05 0.94 Q4 1 0.4013 0.2211 0.4759 11.00000 0.05 0.60 Q5 1 0.5314 -0.1180 0.7407 11.00000 0.05 0.58 Q6 1 0.4773 0.2128 0.4416 11.00000 0.05 0.55 Q7 1 0.5636 -0.1613 0.7389 11.00000 0.05 0.51 Q8 1 0.4637 0.0347 1.0940 11.00000 0.05 0.51 Q9 1 0.5590 -0.0578 0.7369 11.00000 0.05 0.46 Q10 1 0.6897 0.4429 0.4919 11.00000 0.05 0.46 Q11 1 0.3970 0.3295 0.4720 11.00000 0.05 0.42 Q12 1 0.7333 0.3101 0.7173 11.00000 0.05 0.41 Q13 1 0.8721 0.2983 0.7257 11.00000 0.05 0.40 Q14 1 0.4803 0.3411 0.4549 11.00000 0.05 0.38 Q15 1 0.5035 0.0196 1.0002 11.00000 0.05 0.38 Q16 1 0.5825 0.1613 0.9961 11.00000 0.05 0.38 Q17 1 0.4439 0.2196 0.4667 11.00000 0.05 0.38 Q18 1 0.5000 -0.0652 0.7500 10.50000 0.05 0.32 Q19 1 0.5670 -0.0323 0.8327 11.00000 0.05 0.30 Q20 1 0.5732 0.0581 0.9833 11.00000 0.05 0.30 REM The information below was added by Olex2. REM REM R1 = 0.1035 for 4686 Fo > 4sig(Fo) and 0.1371 for all 63925 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.37, deepest hole -0.55 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1371 REM R1_gt = 0.1035 REM wR_ref = 0.3220 REM GOOF = 1.096 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 63925 REM Reflections_gt = 4686 REM Parameters = n/a REM Hole = -0.55 REM Peak = 1.37 REM Flack = n/a ; _cod_data_source_file FL206_a.cif _cod_data_source_block fl206_a _cod_original_formula_sum 'C65 H57 B4 F16 Fe2 N19.50' _cod_database_code 1556532 _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_max 0.995 _shelx_estimated_absorpt_t_min 0.990 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Shared sites {B01C, B01B} 3. Restrained distances B01B-B01C 1.42 with sigma of 0.02 F00X-B01B = F00Y-B01C = F3-B01B = F009-B01C = F10-B01B = F00T-B01C = F00H- B01C = F1-B01B 1.39 with sigma of 0.02 C1-C2 \\sim C11A-C2 with sigma of 0.02 4. Rigid bond restraints C3B', C4C with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Uiso/Uaniso restraints and constraints Uanis(B01C) = Uanis(B01B) 6. Rigid body (RIGU) restrains N1B, N2B, N1B', N2B', C1B, C2B, C3B, C1B', C2B', C3B' with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F009, F00H, F00T, F00Y with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C1, C2, C5, C6, C7, C8, C11A, C12A, C13A, C14A, C15A, C16A, C17A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C3, C15A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C9, C5A, C6A, C7A, C8A, C9A, C10A, C5A', C6A', C7A', C8A', C9A' with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C4B, C4C with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 7. Others Fixed Sof: N1B(0.5) N2B(0.5) H2B(0.5) N1B'(0.5) N2B'(0.5) H2B'(0.5) C1(0.5) H1A(0.5) H1B(0.5) C3(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C12A(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C7A(0.5) H7A(0.5) C8A(0.5) C9A(0.5) H9A(0.5) C9(0.5) H9(0.5) C5A(0.5) C6A(0.5) H6A(0.5) C11A(0.5) H11A(0.5) H11B(0.5) C15A(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C2(0.5) C13A(0.5) H13A(0.5) C14A(0.5) H14A(0.5) C7A'(0.5) H7A'(0.5) C8A'(0.5) C9A'(0.5) H9A'(0.5) C10A(0.5) H10A(0.5) C5A'(0.5) C6A'(0.5) H6A'(0.5) C1B(0.5) H1BA(0.5) C2B(0.5) H2BA(0.5) C3B(0.5) C4B(0.5) H4B(0.5) H11C(0.5) H11D(0.5) C1B'(0.5) H1B'(0.5) C2B'(0.5) H2BB(0.5) C3B'(0.5) C4C(0.5) H4C(0.5) F1(0.2) F3(0.2) F10(0.2) F00X(0.2) B01B(0.4) F009(0.8) F00H(0.8) F00T(0.8) F00Y(0.8) B01C(0.6) N2(0.5) C1AA(0.25) C2AA(0.25) H2AB(0.25) H2AC(0.25) H2AD(0.25) N01L(0.25) C4(0.25) H4D(0.25) H4E(0.25) H4F(0.25) C0AA(0.25) 8.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C11A(H11A,H11B), C11B(H11C,H11D) 8.b Aromatic/amide H refined with riding coordinates: N2A(H2A), N5A(H5A), N2B(H2B), N2B'(H2B'), C5(H5), C6(H6), C7(H7), C8(H8), C1A(H1AA), C2A(H2AA), C4A(H4A), C7A(H7A), C9A(H9A), C9(H9), C6A(H6A), C16A(H16A), C17A(H17A), C13A(H13A), C14A(H14A), C18A(H18A), C20A(H20A), C21A(H21A), C7A'(H7A'), C9A'(H9A'), C10A(H10A), C6A'(H6A'), C1B(H1BA), C2B(H2BA), C4B(H4B), C6B(H6B), C7B(H7B), C9B(H9B), C10B(H10B), C1B'(H1B'), C2B'(H2BB), C4C(H4C) 8.c Fitted hexagon refined as free rotating group: C3(C5,C6,C12A,C7,C8), C7A(C8A,C9A,C9,C5A,C6A), C15A(C16A,C17A,C2,C13A,C14A), C7A'(C8A',C9A',C10A,C5A',C6A') 8.d Idealised Me refined as rotating group: C2AA(H2AB,H2AC,H2AD), C4(H4D,H4E,H4F) ; _olex2_exptl_crystal_mounting_method 'mounted in parafin oil' _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe01 Fe 0.43984(5) 0.27763(6) 0.46040(5) 0.0507(3) Uani 1 1 d . . . . . N1A N 0.3882(4) 0.3668(4) 0.4013(3) 0.0650(18) Uani 1 1 d . . . . . N2A N 0.3417(4) 0.4647(6) 0.3368(4) 0.088(3) Uani 1 1 d . . . . . H2A H 0.3330 0.4970 0.3044 0.105 Uiso 1 1 calc R . . . . N3A N 0.3649(3) 0.3069(4) 0.5090(3) 0.0516(14) Uani 1 1 d . . . . . N4A N 0.5214(3) 0.1771(4) 0.9804(3) 0.0496(14) Uani 1 1 d . . . . . N5A N 0.6784(4) 0.1039(6) 1.1601(4) 0.083(2) Uani 1 1 d . . . . . H5A H 0.7090 0.0843 1.1924 0.099 Uiso 1 1 calc R . . . . N6A N 0.6155(3) 0.1892(4) 1.0965(3) 0.0575(16) Uani 1 1 d . . . . . N1B N 0.5256(11) 0.2769(13) 0.4175(11) 0.048(4) Uani 0.5 1 d . U . A 1 N2B N 0.6108(10) 0.2669(11) 0.3780(11) 0.060(4) Uani 0.5 1 d . U . A 1 H2B H 0.6338 0.2535 0.3522 0.072 Uiso 0.5 1 calc R . . A 1 N3B N 0.5135(3) 0.3527(4) 0.5208(3) 0.0511(14) Uani 1 1 d . . . . . N1B' N 0.5057(12) 0.2611(16) 0.4139(13) 0.067(6) Uani 0.5 1 d . U . A 2 N2B' N 0.5802(11) 0.2410(11) 0.3593(8) 0.064(4) Uani 0.5 1 d . U . A 2 H2B' H 0.5975 0.2211 0.3309 0.077 Uiso 0.5 1 calc R . . A 2 C1 C 0.3183(11) 0.1359(16) 0.7290(8) 0.076(7) Uani 0.5 1 d D U . B 2 H1A H 0.3159 0.0817 0.7177 0.091 Uiso 0.5 1 calc R . . B 2 H1B H 0.2756 0.1512 0.7335 0.091 Uiso 0.5 1 calc R . . B 2 C3 C 0.4705(7) 0.1811(10) 0.9185(4) 0.046(5) Uani 0.5 1 d . U . C 1 C5 C 0.4848(4) 0.1867(7) 0.8583(4) 0.048(3) Uani 0.5 1 d G U . C 1 H5 H 0.5285 0.1904 0.8576 0.058 Uiso 0.5 1 calc R . . C 1 C6 C 0.4337(5) 0.1867(8) 0.7991(4) 0.055(4) Uani 0.5 1 d G U . C 1 H6 H 0.4433 0.1905 0.7589 0.065 Uiso 0.5 1 calc R . . C 1 C12A C 0.3684(4) 0.1812(8) 0.8001(5) 0.047(4) Uani 0.5 1 d G U . C 1 C7 C 0.3541(5) 0.1756(11) 0.8603(7) 0.048(5) Uani 0.5 1 d G U . C 1 H7 H 0.3104 0.1718 0.8610 0.058 Uiso 0.5 1 calc R . . C 1 C8 C 0.4052(8) 0.1756(12) 0.9195(5) 0.050(5) Uani 0.5 1 d G U . C 1 H8 H 0.3956 0.1718 0.9598 0.059 Uiso 0.5 1 calc R . . C 1 C1A C 0.3848(6) 0.4061(7) 0.3468(4) 0.085(3) Uani 1 1 d . . . . . H1AA H 0.4097 0.3944 0.3183 0.102 Uiso 1 1 calc R . . . . C2A C 0.3144(5) 0.4628(6) 0.3883(5) 0.080(3) Uani 1 1 d . . . . . H2AA H 0.2828 0.4964 0.3953 0.097 Uiso 1 1 calc R . . . . C3A C 0.3427(4) 0.4021(5) 0.4271(4) 0.063(2) Uani 1 1 d . . . . . C4A C 0.3314(4) 0.3674(5) 0.4850(4) 0.062(2) Uani 1 1 d . . . . . H4A H 0.3009 0.3881 0.5044 0.074 Uiso 1 1 calc R . . . . C7A C 0.3339(9) 0.2925(8) 0.6713(8) 0.050(4) Uani 0.5 1 d . U . C 1 H7A H 0.3306 0.3236 0.7061 0.060 Uiso 0.5 1 calc R . . C 1 C8A C 0.3240(10) 0.2137(8) 0.6735(7) 0.045(4) Uani 0.5 1 d G U . C 1 C9A C 0.3288(12) 0.1672(10) 0.6215(9) 0.048(4) Uani 0.5 1 d G U . C 1 H9A H 0.3222 0.1144 0.6230 0.058 Uiso 0.5 1 calc R . . C 1 C9 C 0.3435(16) 0.1996(14) 0.5671(10) 0.050(6) Uani 0.5 1 d G U . C 1 H9 H 0.3468 0.1685 0.5323 0.060 Uiso 0.5 1 calc R . . C 1 C5A C 0.3534(15) 0.2785(14) 0.5649(9) 0.047(5) Uani 0.5 1 d G U . C 1 C6A C 0.3486(10) 0.3249(10) 0.6170(9) 0.047(4) Uani 0.5 1 d G U . C 1 H6A H 0.3551 0.3777 0.6154 0.057 Uiso 0.5 1 calc R . . C 1 C11A C 0.3112(8) 0.1756(12) 0.7365(7) 0.052(5) Uani 0.5 1 d D U . C 1 H11A H 0.2727 0.1997 0.7441 0.063 Uiso 0.5 1 calc R . . C 1 H11B H 0.3008 0.1217 0.7270 0.063 Uiso 0.5 1 calc R . . C 1 C15A C 0.4700(7) 0.1641(11) 0.9178(4) 0.045(5) Uani 0.5 1 d . U . B 2 C16A C 0.4854(5) 0.1305(9) 0.8643(5) 0.069(5) Uani 0.5 1 d G U . B 2 H16A H 0.5282 0.1132 0.8690 0.083 Uiso 0.5 1 calc R . . B 2 C17A C 0.4368(6) 0.1227(9) 0.8038(5) 0.073(4) Uani 0.5 1 d G U . B 2 H17A H 0.4471 0.1002 0.7680 0.088 Uiso 0.5 1 calc R . . B 2 C2 C 0.3729(5) 0.1485(9) 0.7967(5) 0.062(5) Uani 0.5 1 d DG U . B 2 C13A C 0.3575(6) 0.1821(11) 0.8502(7) 0.048(4) Uani 0.5 1 d G U . B 2 H13A H 0.3147 0.1994 0.8455 0.058 Uiso 0.5 1 calc R . . B 2 C14A C 0.4060(8) 0.1899(12) 0.9108(6) 0.047(4) Uani 0.5 1 d G U . B 2 H14A H 0.3957 0.2124 0.9466 0.056 Uiso 0.5 1 calc R . . B 2 C18A C 0.5456(4) 0.1135(5) 1.0076(3) 0.0567(19) Uani 1 1 d . . . . . H18A H 0.5304 0.0664 0.9881 0.068 Uiso 1 1 calc R . . . . C19A C 0.5976(4) 0.1179(5) 1.0699(3) 0.0571(19) Uani 1 1 d . . . . . C20A C 0.6377(5) 0.0637(6) 1.1100(4) 0.079(3) Uani 1 1 d . . . . . H20A H 0.6368 0.0107 1.1038 0.095 Uiso 1 1 calc R . . . . C21A C 0.6644(4) 0.1777(6) 1.1520(4) 0.070(2) Uani 1 1 d . . . . . H21A H 0.6856 0.2163 1.1809 0.084 Uiso 1 1 calc R . . . . C7A' C 0.3437(11) 0.2607(9) 0.6793(8) 0.063(5) Uani 0.5 1 d . U . B 2 H7A' H 0.3446 0.2860 0.7184 0.075 Uiso 0.5 1 calc R . . B 2 C8A' C 0.3327(10) 0.1818(9) 0.6738(9) 0.054(5) Uani 0.5 1 d G U . B 2 C9A' C 0.3314(12) 0.1440(11) 0.6153(11) 0.055(5) Uani 0.5 1 d G U . B 2 H9A' H 0.3240 0.0912 0.6116 0.066 Uiso 0.5 1 calc R . . B 2 C10A C 0.3411(17) 0.1850(16) 0.5623(10) 0.059(6) Uani 0.5 1 d G U . B 2 H10A H 0.3403 0.1597 0.5232 0.071 Uiso 0.5 1 calc R . . B 2 C5A' C 0.3522(17) 0.2639(16) 0.5678(9) 0.055(6) Uani 0.5 1 d G U . B 2 C6A' C 0.3535(13) 0.3017(10) 0.6263(10) 0.067(6) Uani 0.5 1 d G U . B 2 H6A' H 0.3608 0.3544 0.6300 0.080 Uiso 0.5 1 calc R . . B 2 C1B C 0.5476(13) 0.2467(13) 0.3712(11) 0.061(4) Uani 0.5 1 d . U . A 1 H1BA H 0.5227 0.2151 0.3375 0.073 Uiso 0.5 1 calc R . . A 1 C2B C 0.6314(11) 0.3109(11) 0.4312(11) 0.057(4) Uani 0.5 1 d . U . A 1 H2BA H 0.6731 0.3328 0.4477 0.068 Uiso 0.5 1 calc R . . A 1 C3B C 0.5793(11) 0.3182(13) 0.4578(11) 0.047(4) Uani 0.5 1 d . U . A 1 C4B C 0.568(2) 0.363(2) 0.5132(18) 0.066(9) Uani 0.5 1 d . U . A 1 H4B H 0.5991 0.3964 0.5396 0.079 Uiso 0.5 1 calc R . . A 1 C5B C 0.5108(3) 0.3948(4) 0.5789(4) 0.0498(16) Uani 1 1 d . . . . . C6B C 0.4680(4) 0.4571(4) 0.5716(4) 0.0529(17) Uani 1 1 d . . . . . H6B H 0.4419 0.4718 0.5296 0.063 Uiso 1 1 calc R . . . . C7B C 0.4646(4) 0.4971(4) 0.6279(4) 0.0514(17) Uani 1 1 d . . . . . H7B H 0.4360 0.5388 0.6229 0.062 Uiso 1 1 calc R . . . . C8B C 0.5027(4) 0.4764(4) 0.6908(4) 0.0542(17) Uani 1 1 d . . . . . C9B C 0.5440(5) 0.4148(5) 0.6959(4) 0.070(2) Uani 1 1 d . . . . . H9B H 0.5698 0.3996 0.7378 0.084 Uiso 1 1 calc R . . . . C10B C 0.5487(4) 0.3742(5) 0.6412(4) 0.068(2) Uani 1 1 d . . . . . H10B H 0.5777 0.3328 0.6467 0.081 Uiso 1 1 calc R . . . . C11B C 0.5000 0.5234(6) 0.7500 0.064(3) Uani 1 2 d S T P . . H11C H 0.5387 0.5563 0.7630 0.077 Uiso 0.5 1 calc R . . . . H11D H 0.4613 0.5563 0.7370 0.077 Uiso 0.5 1 calc R . . . . C1B' C 0.5183(12) 0.2265(14) 0.3629(11) 0.069(5) Uani 0.5 1 d . U . A 2 H1B' H 0.4879 0.1957 0.3327 0.082 Uiso 0.5 1 calc R . . A 2 C2B' C 0.6089(12) 0.2893(14) 0.4051(11) 0.062(5) Uani 0.5 1 d . U . A 2 H2BB H 0.6508 0.3107 0.4129 0.074 Uiso 0.5 1 calc R . . A 2 C3B' C 0.5641(17) 0.3023(16) 0.4398(12) 0.060(6) Uani 0.5 1 d . U . A 2 C4C C 0.5689(14) 0.3473(19) 0.5003(17) 0.043(5) Uani 0.5 1 d . U . A 2 H4C H 0.6083 0.3710 0.5237 0.052 Uiso 0.5 1 calc R . . A 2 F1 F 0.322(5) 0.612(2) 0.670(4) 0.19(4) Uiso 0.2 1 d D . . D 2 F3 F 0.2589(12) 0.5591(15) 0.6015(10) 0.077(7) Uiso 0.2 1 d D . . D 2 F10 F 0.328(2) 0.4653(15) 0.658(2) 0.125(12) Uiso 0.2 1 d D . . D 2 F00X F 0.2514(12) 0.5252(14) 0.7000(12) 0.051(6) Uiso 0.2 1 d D . . D 2 B01B B 0.2995(5) 0.5359(6) 0.6637(5) 0.082(3) Uani 0.4 1 d D . . D 2 F002 F 0.7305(3) 0.3772(4) 0.7071(2) 0.0837(16) Uani 1 1 d . . . . . F003 F 0.8042(3) 0.2906(3) 0.6903(3) 0.0932(18) Uani 1 1 d . . . . . F008 F 0.7246(3) 0.3416(4) 0.6032(3) 0.104(2) Uani 1 1 d . . . . . F00A F 0.8087(3) 0.4157(4) 0.6617(4) 0.108(2) Uani 1 1 d . . . . . B01A B 0.7666(5) 0.3561(7) 0.6663(5) 0.069(3) Uani 1 1 d . . . . . F009 F 0.3272(4) 0.4763(4) 0.7040(3) 0.0810(19) Uani 0.8 1 d D U . E 1 F00H F 0.3414(7) 0.5982(7) 0.6871(5) 0.117(5) Uani 0.8 1 d D U . E 1 F00T F 0.3011(5) 0.5125(6) 0.5993(3) 0.112(3) Uani 0.8 1 d D U . E 1 F00Y F 0.2390(4) 0.5519(6) 0.6675(7) 0.138(5) Uani 0.8 1 d D U . E 1 B01C B 0.2995(5) 0.5359(6) 0.6637(5) 0.082(3) Uani 0.6 1 d D . . E 1 N2 N 0.4363(9) 0.0431(10) 1.0769(9) 0.088(5) Uiso 0.5 1 d . . . . . C1AA C 0.3917(11) 0.0562(12) 1.0514(11) 0.029(4) Uiso 0.25 1 d . . . . . C2AA C 0.3289(12) 0.0724(14) 1.0206(13) 0.040(5) Uiso 0.25 1 d . . . . . H2AB H 0.3230 0.0773 0.9738 0.060 Uiso 0.25 1 calc GR . . . . H2AC H 0.3170 0.1198 1.0374 0.060 Uiso 0.25 1 calc GR . . . . H2AD H 0.3013 0.0317 1.0281 0.060 Uiso 0.25 1 calc GR . . . . N01L N 0.5516(9) -0.1381(10) 0.7422(10) 0.033(4) Uiso 0.25 1 d . . . F 1 C4 C 0.5777(17) 0.0031(17) 0.7357(17) 0.061(7) Uiso 0.25 1 d . . . F 1 H4D H 0.5467 0.0268 0.6981 0.092 Uiso 0.25 1 calc GR . . F 1 H4E H 0.6215 0.0072 0.7312 0.092 Uiso 0.25 1 calc GR . . F 1 H4F H 0.5761 0.0286 0.7756 0.092 Uiso 0.25 1 calc GR . . F 1 C0AA C 0.5601(12) -0.0806(13) 0.7390(12) 0.035(5) Uiso 0.25 1 d . . . F 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe01 0.0508(6) 0.0727(7) 0.0267(5) 0.0008(4) 0.0085(5) 0.0008(5) N1A 0.063(4) 0.092(5) 0.034(3) 0.000(3) 0.006(4) -0.013(4) N2A 0.079(6) 0.120(7) 0.046(4) 0.027(4) -0.009(5) -0.027(5) N3A 0.045(3) 0.078(4) 0.028(3) 0.001(3) 0.004(3) -0.008(3) N4A 0.043(3) 0.077(4) 0.026(3) 0.001(3) 0.006(3) 0.005(3) N5A 0.074(5) 0.123(7) 0.043(4) 0.017(4) 0.004(4) 0.034(5) N6A 0.046(3) 0.086(4) 0.035(3) 0.000(3) 0.003(3) -0.005(3) N1B 0.058(9) 0.059(8) 0.036(7) 0.013(6) 0.028(7) 0.012(6) N2B 0.067(8) 0.070(10) 0.056(9) -0.001(7) 0.038(8) 0.009(6) N3B 0.041(3) 0.071(4) 0.046(4) 0.012(3) 0.020(3) 0.011(3) N1B' 0.073(10) 0.088(13) 0.043(8) 0.006(7) 0.021(8) 0.006(7) N2B' 0.074(10) 0.080(10) 0.043(7) -0.004(7) 0.024(8) 0.002(7) C1 0.066(9) 0.13(2) 0.030(7) -0.007(8) 0.011(6) -0.029(10) C3 0.050(11) 0.062(11) 0.020(8) -0.004(6) 0.000(8) 0.001(8) C5 0.038(6) 0.085(10) 0.019(5) -0.003(6) 0.003(5) -0.009(6) C6 0.042(5) 0.102(11) 0.016(5) 0.001(5) 0.002(4) -0.011(5) C12A 0.039(5) 0.072(12) 0.028(6) -0.001(5) 0.005(4) -0.012(5) C7 0.050(8) 0.066(12) 0.029(6) 0.003(5) 0.010(5) -0.010(7) C8 0.048(9) 0.069(12) 0.032(6) 0.001(6) 0.011(6) -0.006(7) C1A 0.091(7) 0.117(8) 0.040(5) 0.009(5) 0.009(5) -0.027(7) C2A 0.062(5) 0.090(6) 0.069(6) 0.013(5) -0.012(5) -0.010(5) C3A 0.055(5) 0.076(5) 0.048(5) 0.010(4) -0.001(4) -0.003(4) C4A 0.046(4) 0.082(5) 0.048(5) -0.003(4) -0.001(4) 0.002(4) C7A 0.046(8) 0.070(10) 0.035(7) 0.008(6) 0.015(7) 0.002(7) C8A 0.035(8) 0.071(10) 0.029(6) 0.008(6) 0.009(6) 0.003(7) C9A 0.043(10) 0.071(10) 0.030(7) 0.008(6) 0.010(6) 0.002(7) C9 0.048(15) 0.071(9) 0.032(8) 0.007(5) 0.014(9) 0.007(7) C5A 0.044(13) 0.070(9) 0.031(7) 0.009(5) 0.017(8) 0.004(7) C6A 0.041(9) 0.071(9) 0.033(7) 0.010(6) 0.014(6) 0.000(7) C11A 0.037(6) 0.101(16) 0.017(5) -0.004(6) 0.005(5) -0.021(7) C15A 0.042(8) 0.071(10) 0.021(7) 0.001(5) 0.005(6) -0.006(6) C16A 0.047(7) 0.124(13) 0.036(6) -0.021(7) 0.013(5) -0.011(7) C17A 0.059(6) 0.127(13) 0.032(6) -0.016(7) 0.010(5) -0.020(7) C2 0.054(6) 0.096(13) 0.036(6) -0.008(6) 0.011(5) -0.029(6) C13A 0.046(7) 0.069(10) 0.023(6) 0.011(5) 0.001(5) -0.016(6) C14A 0.044(8) 0.065(10) 0.028(6) 0.003(6) 0.006(5) -0.008(6) C18A 0.066(5) 0.072(5) 0.026(3) -0.004(3) 0.004(4) -0.004(4) C19A 0.062(5) 0.075(5) 0.029(4) 0.003(3) 0.006(4) 0.009(4) C20A 0.085(7) 0.098(7) 0.037(4) 0.005(4) -0.009(5) 0.025(5) C21A 0.057(5) 0.108(7) 0.041(5) 0.002(4) 0.005(5) -0.007(5) C7A' 0.072(13) 0.083(12) 0.027(7) 0.005(7) 0.004(8) -0.010(9) C8A' 0.035(9) 0.079(11) 0.038(7) 0.009(7) -0.005(6) -0.007(8) C9A' 0.036(10) 0.084(12) 0.038(7) 0.005(7) 0.001(7) -0.008(8) C10A 0.043(14) 0.086(12) 0.043(8) 0.002(6) 0.005(8) -0.014(9) C5A' 0.045(14) 0.086(12) 0.025(7) 0.004(6) -0.004(8) -0.014(9) C6A' 0.074(15) 0.086(12) 0.031(7) 0.005(7) 0.003(9) -0.013(9) C1B 0.066(9) 0.079(10) 0.050(8) 0.001(7) 0.038(8) 0.005(7) C2B 0.061(8) 0.065(9) 0.057(9) 0.002(7) 0.037(7) 0.012(6) C3B 0.053(8) 0.055(9) 0.041(8) 0.011(6) 0.026(7) 0.015(6) C4B 0.10(2) 0.056(16) 0.056(14) 0.005(10) 0.041(13) 0.032(12) C5B 0.044(4) 0.056(4) 0.053(4) 0.005(3) 0.018(4) -0.002(3) C6B 0.045(4) 0.065(4) 0.047(4) 0.008(3) 0.011(4) 0.005(3) C7B 0.045(4) 0.054(4) 0.052(4) 0.004(3) 0.010(4) 0.003(3) C8B 0.060(5) 0.055(4) 0.040(4) 0.001(3) 0.003(4) -0.004(3) C9B 0.081(6) 0.068(5) 0.039(4) -0.001(3) -0.017(5) 0.013(4) C10B 0.065(5) 0.064(5) 0.063(5) -0.002(4) 0.001(5) 0.019(4) C11B 0.086(9) 0.055(6) 0.043(6) 0.000 0.005(6) 0.000 C1B' 0.073(10) 0.090(11) 0.045(7) 0.002(7) 0.021(7) 0.002(8) C2B' 0.068(9) 0.078(11) 0.042(10) -0.003(8) 0.021(8) 0.007(7) C3B' 0.067(11) 0.078(12) 0.038(10) 0.006(8) 0.021(8) 0.015(8) C4C 0.036(9) 0.044(14) 0.065(14) 0.001(8) 0.038(10) 0.002(8) B01B 0.088(8) 0.088(8) 0.058(7) 0.006(5) 0.003(7) -0.015(6) F002 0.064(3) 0.138(5) 0.048(3) 0.002(3) 0.014(3) 0.028(3) F003 0.101(4) 0.117(4) 0.072(4) 0.019(3) 0.041(3) 0.042(3) F008 0.117(5) 0.146(5) 0.041(3) 0.004(3) 0.012(3) 0.012(4) F00A 0.076(4) 0.124(5) 0.115(5) 0.037(4) 0.014(4) 0.004(4) B01A 0.059(6) 0.101(8) 0.046(5) 0.009(5) 0.016(5) 0.016(5) F009 0.096(5) 0.097(5) 0.050(4) 0.000(3) 0.021(4) 0.024(4) F00H 0.136(9) 0.138(8) 0.060(5) 0.008(5) 0.002(6) -0.083(7) F00T 0.117(7) 0.155(7) 0.052(4) 0.003(4) 0.007(5) 0.027(6) F00Y 0.056(4) 0.110(7) 0.229(15) -0.077(8) 0.010(7) 0.019(4) B01C 0.088(8) 0.088(8) 0.058(7) 0.006(5) 0.003(7) -0.015(6) 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N1A Fe01 N3A 77.4(2) . . N1A Fe01 N4A 171.2(2) . 2_656 N1A Fe01 N1B 96.1(6) . . N1A Fe01 N3B 93.7(3) . . N3A Fe01 N1B 166.0(6) . . N4A Fe01 N3A 97.0(2) 2_656 . N4A Fe01 N1B 90.8(6) 2_656 . N6A Fe01 N1A 95.6(3) 2_656 . N6A Fe01 N3A 94.6(2) 2_656 . N6A Fe01 N4A 77.8(2) 2_656 2_656 N6A Fe01 N1B 98.4(6) 2_656 . N6A Fe01 N3B 168.1(2) 2_656 . N3B Fe01 N3A 94.6(2) . . N3B Fe01 N4A 93.6(2) . 2_656 N3B Fe01 N1B 73.2(6) . . N1B' Fe01 N1A 97.8(9) . . N1B' Fe01 N3A 174.7(9) . . N1B' Fe01 N4A 88.0(9) . 2_656 N1B' Fe01 N6A 88.0(7) . 2_656 N1B' Fe01 N3B 83.5(7) . . C1A N1A Fe01 142.2(8) . . C1A N1A C3A 104.2(8) . . C3A N1A Fe01 113.5(5) . . C1A N2A H2A 126.9 . . C1A N2A C2A 106.3(8) . . C2A N2A H2A 126.9 . . C4A N3A Fe01 113.5(5) . . C4A N3A C5A 114.8(13) . . C4A N3A C5A' 120.6(13) . . C5A N3A Fe01 131.1(13) . . C5A' N3A Fe01 125.9(13) . . C3 N4A Fe01 123.0(8) . 2_656 C15A N4A Fe01 134.6(8) . 2_656 C18A N4A Fe01 113.9(5) . 2_656 C18A N4A C3 123.0(9) . . C18A N4A C15A 111.3(9) . . C20A N5A H5A 125.2 . . C21A N5A H5A 125.2 . . C21A N5A C20A 109.7(8) . . C19A N6A Fe01 113.1(5) . 2_656 C21A N6A Fe01 141.0(7) . 2_656 C21A N6A C19A 106.0(7) . . C1B N1B Fe01 143.8(19) . . C1B N1B C3B 104.8(18) . . C3B N1B Fe01 111.0(13) . . C1B N2B H2B 125.9 . . C2B N2B H2B 125.9 . . C2B N2B C1B 108.1(17) . . C4B N3B Fe01 124.2(15) . . C4B N3B C5B 108.0(15) . . C5B N3B Fe01 127.7(4) . . C4C N3B Fe01 108.2(12) . . C4C N3B C5B 123.6(13) . . C1B' N1B' Fe01 145.1(19) . . C1B' N1B' C3B' 100.7(19) . . C3B' N1B' Fe01 114.2(17) . . C1B' N2B' H2B' 125.4 . . C2B' N2B' H2B' 125.4 . . C2B' N2B' C1B' 109.2(19) . . H1A C1 H1B 108.0 . . C2 C1 H1A 109.3 . . C2 C1 H1B 109.3 . . C8A' C1 H1A 109.3 . . C8A' C1 H1B 109.3 . . C8A' C1 C2 111.4(17) . . C5 C3 N4A 122.0(9) . . C5 C3 C8 120.0 . . C8 C3 N4A 117.9(9) . . C3 C5 H5 120.0 . . C6 C5 C3 120.0 . . C6 C5 H5 120.0 . . C5 C6 H6 120.0 . . C5 C6 C12A 120.0 . . C12A C6 H6 120.0 . . C6 C12A C11A 121.8(10) . . C7 C12A C6 120.0 . . C7 C12A C11A 118.1(10) . . C12A C7 H7 120.0 . . C12A C7 C8 120.0 . . C8 C7 H7 120.0 . . C3 C8 H8 120.0 . . C7 C8 C3 120.0 . . C7 C8 H8 120.0 . . N1A C1A N2A 113.2(9) . . N1A C1A H1AA 123.4 . . N2A C1A H1AA 123.4 . . N2A C2A H2AA 126.8 . . C3A C2A N2A 106.4(9) . . C3A C2A H2AA 126.8 . . N1A C3A C4A 117.0(7) . . C2A C3A N1A 110.0(8) . . C2A C3A C4A 132.9(9) . . N3A C4A C3A 117.8(7) . . N3A C4A H4A 121.1 . . C3A C4A H4A 121.1 . . C8A C7A H7A 120.0 . . C8A C7A C6A 120.0 . . C6A C7A H7A 120.0 . . C7A C8A C11A 120.5(11) . . C9A C8A C7A 120.0 . . C9A C8A C11A 119.4(11) . . C8A C9A H9A 120.0 . . C8A C9A C9 120.0 . . C9 C9A H9A 120.0 . . C9A C9 H9 120.0 . . C5A C9 C9A 120.0 . . C5A C9 H9 120.0 . . N3A C5A C9 117.0(15) . . N3A C5A C6A 122.9(15) . . C6A C5A C9 120.0 . . C7A C6A H6A 120.0 . . C5A C6A C7A 120.0 . . C5A C6A H6A 120.0 . . C12A C11A C8A 115.3(14) . . C12A C11A H11A 108.5 . . C12A C11A H11B 108.5 . . C8A C11A H11A 108.5 . . C8A C11A H11B 108.5 . . H11A C11A H11B 107.5 . . C16A C15A N4A 120.6(9) . . C16A C15A C14A 120.0 . . C14A C15A N4A 119.3(9) . . C15A C16A H16A 120.0 . . C15A C16A C17A 120.0 . . C17A C16A H16A 120.0 . . C16A C17A H17A 120.0 . . C2 C17A C16A 120.0 . . C2 C17A H17A 120.0 . . C17A C2 C1 119.1(12) . . C13A C2 C1 120.9(12) . . C13A C2 C17A 120.0 . . C2 C13A H13A 120.0 . . C14A C13A C2 120.0 . . C14A C13A H13A 120.0 . . C15A C14A H14A 120.0 . . C13A C14A C15A 120.0 . . C13A C14A H14A 120.0 . . N4A C18A H18A 121.4 . . N4A C18A C19A 117.2(7) . . C19A C18A H18A 121.4 . . N6A C19A C18A 117.8(7) . . N6A C19A C20A 108.8(8) . . C20A C19A C18A 133.4(8) . . N5A C20A C19A 105.3(9) . . N5A C20A H20A 127.4 . . C19A C20A H20A 127.4 . . N5A C21A N6A 110.4(9) . . N5A C21A H21A 124.8 . . N6A C21A H21A 124.8 . . C8A' C7A' H7A' 120.0 . . C8A' C7A' C6A' 120.0 . . C6A' C7A' H7A' 120.0 . . C7A' C8A' C1 121.5(14) . . C7A' C8A' C9A' 120.0 . . C9A' C8A' C1 118.4(14) . . C8A' C9A' H9A' 120.0 . . C10A C9A' C8A' 120.0 . . C10A C9A' H9A' 120.0 . . C9A' C10A H10A 120.0 . . C9A' C10A C5A' 120.0 . . C5A' C10A H10A 120.0 . . C10A C5A' N3A 118.5(15) . . C6A' C5A' N3A 121.4(15) . . C6A' C5A' C10A 120.0 . . C7A' C6A' H6A' 120.0 . . C5A' C6A' C7A' 120.0 . . C5A' C6A' H6A' 120.0 . . N1B C1B N2B 112(2) . . N1B C1B H1BA 124.0 . . N2B C1B H1BA 124.0 . . N2B C2B H2BA 126.4 . . N2B C2B C3B 107.1(18) . . C3B C2B H2BA 126.4 . . N1B C3B C4B 117(2) . . C2B C3B N1B 108.0(17) . . C2B C3B C4B 135(3) . . N3B C4B C3B 114(3) . . N3B C4B H4B 123.2 . . C3B C4B H4B 123.2 . . C6B C5B N3B 119.1(7) . . C10B C5B N3B 121.6(7) . . C10B C5B C6B 119.3(7) . . C5B C6B H6B 120.4 . . C5B C6B C7B 119.2(7) . . C7B C6B H6B 120.4 . . C6B C7B H7B 119.2 . . C8B C7B C6B 121.7(7) . . C8B C7B H7B 119.2 . . C7B C8B C11B 120.0(7) . . C9B C8B C7B 117.3(7) . . C9B C8B C11B 122.6(7) . . C8B C9B H9B 118.8 . . C8B C9B C10B 122.4(8) . . C10B C9B H9B 118.8 . . C5B C10B C9B 120.1(7) . . C5B C10B H10B 120.0 . . C9B C10B H10B 120.0 . . C8B C11B C8B 114.3(9) 2_656 . C8B C11B H11C 108.7 . . C8B C11B H11C 108.7 2_656 . C8B C11B H11D 108.7 2_656 . C8B C11B H11D 108.7 . . H11C C11B H11D 107.6 . . N1B' C1B' N2B' 113(2) . . N1B' C1B' H1B' 123.6 . . N2B' C1B' H1B' 123.6 . . N2B' C2B' H2BB 127.5 . . N2B' C2B' C3B' 105(2) . . C3B' C2B' H2BB 127.5 . . N1B' C3B' C4C 116(2) . . C2B' C3B' N1B' 112(2) . . C2B' C3B' C4C 132(3) . . N3B C4C C3B' 117(2) . . N3B C4C H4C 121.3 . . C3B' C4C H4C 121.3 . . F1 B01B F3 85(4) . . F1 B01B F00X 110(4) . . F3 B01B F00X 101.5(16) . . F10 B01B F1 134(5) . . F10 B01B F3 110(2) . . F10 B01B F00X 109(2) . . F002 B01A F003 111.0(7) . . F002 B01A F008 109.5(8) . . F002 B01A F00A 109.5(9) . . F008 B01A F003 109.7(9) . . F00A B01A F003 109.1(8) . . F00A B01A F008 108.1(8) . . F009 B01C F00H 105.0(10) . . F009 B01C F00T 104.5(8) . . F00H B01C F00T 111.6(9) . . F00Y B01C F009 111.5(10) . . F00Y B01C F00H 109.7(11) . . F00Y B01C F00T 114.0(10) . . N2 C1AA C2AA 175(3) . . C1AA C2AA H2AB 109.5 . . C1AA C2AA H2AC 109.5 . . C1AA C2AA H2AD 109.5 . . H2AB C2AA H2AC 109.5 . . H2AB C2AA H2AD 109.5 . . H2AC C2AA H2AD 109.5 . . H4D C4 H4E 109.5 . . H4D C4 H4F 109.5 . . H4E C4 H4F 109.5 . . C0AA C4 H4D 109.5 . . C0AA C4 H4E 109.5 . . C0AA C4 H4F 109.5 . . N01L C0AA C4 176(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe01 N1A 2.086(7) . Fe01 N3A 2.183(6) . Fe01 N4A 2.164(6) 2_656 Fe01 N6A 2.085(7) 2_656 Fe01 N1B 2.250(17) . Fe01 N3B 2.142(7) . Fe01 N1B' 1.94(2) . N1A C1A 1.320(11) . N1A C3A 1.381(11) . N2A H2A 0.8600 . N2A C1A 1.341(14) . N2A C2A 1.371(13) . N3A C4A 1.286(10) . N3A C5A 1.363(14) . N3A C5A' 1.537(17) . N4A Fe01 2.164(6) 2_656 N4A C3 1.429(10) . N4A C15A 1.461(11) . N4A C18A 1.282(10) . N5A H5A 0.8600 . N5A C20A 1.345(13) . N5A C21A 1.317(12) . N6A Fe01 2.085(7) 2_656 N6A C19A 1.367(10) . N6A C21A 1.330(11) . N1B C1B 1.31(2) . N1B C3B 1.40(3) . N2B H2B 0.8600 . N2B C1B 1.35(3) . N2B C2B 1.32(3) . N3B C4B 1.22(4) . N3B C5B 1.442(9) . N3B C4C 1.36(2) . N1B' C1B' 1.33(3) . N1B' C3B' 1.39(3) . N2B' H2B' 0.8600 . N2B' C1B' 1.36(3) . N2B' C2B' 1.29(3) . C1 H1A 0.9700 . C1 H1B 0.9700 . C1 C2 1.567(16) . C1 C8A' 1.51(3) . C3 C5 1.3900 . C3 C8 1.3900 . C5 H5 0.9300 . C5 C6 1.3900 . C6 H6 0.9300 . C6 C12A 1.3900 . C12A C7 1.3900 . C12A C11A 1.523(15) . C7 H7 0.9300 . C7 C8 1.3900 . C8 H8 0.9300 . C1A H1AA 0.9300 . C2A H2AA 0.9300 . C2A C3A 1.362(12) . C3A C4A 1.442(11) . C4A H4A 0.9300 . C7A H7A 0.9300 . C7A C8A 1.3900 . C7A C6A 1.3900 . C8A C9A 1.3900 . C8A C11A 1.57(2) . C9A H9A 0.9300 . C9A C9 1.3900 . C9 H9 0.9300 . C9 C5A 1.3900 . C5A C6A 1.3900 . C6A H6A 0.9300 . C11A H11A 0.9700 . C11A H11B 0.9700 . C15A C16A 1.3900 . C15A C14A 1.3900 . C16A H16A 0.9300 . C16A C17A 1.3900 . C17A H17A 0.9300 . C17A C2 1.3900 . C2 C13A 1.3900 . C13A H13A 0.9300 . C13A C14A 1.3900 . C14A H14A 0.9300 . C18A H18A 0.9300 . C18A C19A 1.447(11) . C19A C20A 1.380(11) . C20A H20A 0.9300 . C21A H21A 0.9300 . C7A' H7A' 0.9300 . C7A' C8A' 1.3900 . C7A' C6A' 1.3900 . C8A' C9A' 1.3900 . C9A' H9A' 0.9300 . C9A' C10A 1.3900 . C10A H10A 0.9300 . C10A C5A' 1.3900 . C5A' C6A' 1.3900 . C6A' H6A' 0.9300 . C1B H1BA 0.9300 . C2B H2BA 0.9300 . C2B C3B 1.38(2) . C3B C4B 1.48(3) . C4B H4B 0.9300 . C5B C6B 1.390(10) . C5B C10B 1.371(11) . C6B H6B 0.9300 . C6B C7B 1.395(10) . C7B H7B 0.9300 . C7B C8B 1.384(10) . C8B C9B 1.366(11) . C8B C11B 1.505(9) . C9B H9B 0.9300 . C9B C10B 1.379(12) . C10B H10B 0.9300 . C11B C8B 1.505(9) 2_656 C11B H11C 0.9700 . C11B H11D 0.9700 . C1B' H1B' 0.9300 . C2B' H2BB 0.9300 . C2B' C3B' 1.37(3) . C3B' C4C 1.47(3) . C4C H4C 0.9300 . F1 B01B 1.39(2) . F3 B01B 1.400(17) . F10 B01B 1.389(19) . F00X B01B 1.452(17) . F002 B01A 1.356(10) . F003 B01A 1.396(12) . F008 B01A 1.389(12) . F00A B01A 1.389(13) . F009 B01C 1.359(11) . F00H B01C 1.393(12) . F00T B01C 1.426(11) . F00Y B01C 1.333(12) . N2 C1AA 0.97(2) . C1AA C2AA 1.32(3) . C2AA H2AB 0.9600 . C2AA H2AC 0.9600 . C2AA H2AD 0.9600 . N01L C0AA 1.02(3) . C4 H4D 0.9600 . C4 H4E 0.9600 . C4 H4F 0.9600 . C4 C0AA 1.51(4) . 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 N5A H5A F00X 0.86 2.09 2.71(3) 128.8 8_556 N2B H2B F003 0.86 1.95 2.795(18) 167.7 7_656 C2AA H2AB F3 0.96 2.00 2.71(3) 128.4 4_546 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 -1 12.59 0.58 0 0 -1 13.88 0.58 0 0 -2 1662.8 38.31 0 0 3 -0.18 1.51 0 0 3 -1.06 1.51 0 0 -3 -0.27 1.37 0 0 -3 -1.64 1.51 0 0 4 3397 78.22 0 0 -4 3340.24 76.98 0 0 5 30.91 2.44 0 0 5 31.08 2.35 0 0 -5 25.63 2.26 0 0 -5 25.76 2.44 0 0 6 1248.21 29.04 0 0 6 1256.19 29.22 0 0 -6 1273.04 29.62 0 0 -6 1285.46 29.89 0 0 7 10.33 2.66 0 0 7 14.32 2.57 0 0 -7 15.74 2.7 0 0 -7 15.52 2.7 0 0 8 592.4 14.19 0 0 8 605.26 14.5 0 0 -8 629.21 15.08 0 0 -8 605.7 14.54 0 0 9 25.41 3.06 0 0 9 25.5 3.02 0 0 -9 19.6 3.15 0 0 -9 22.53 3.24 0 0 10 429.23 10.73 0 0 10 439.11 10.95 0 0 -10 452.73 11.4 0 0 -10 431.27 10.91 0 0 11 8.47 3.33 0 0 11 7.05 3.46 0 0 -11 12.77 3.72 0 0 -11 9.98 3.46 0 0 12 29 3.55 0 0 12 32.46 3.81 0 0 -12 34.05 4.08 0 0 -12 31.17 3.9 0 0 13 13.92 3.72 0 0 13 11.93 3.68 0 0 -13 18.4 4.26 0 0 -13 17.91 4.08 0 0 14 79.77 4.48 0 0 14 76.44 4.39 0 0 -14 86.82 5.01 0 0 -14 75.87 4.7 0 0 15 26.6 3.99 0 0 15 33.57 4.21 0 0 -15 31.17 4.57 0 0 -15 26.87 4.3 0 0 16 91.61 4.83 0 0 16 103.27 5.1 0 0 -16 101.99 5.54 0 0 -16 107.66 5.45 0 0 17 210.89 7.01 0 0 17 219.8 7.01 0 0 -17 231.86 7.63 0 0 -17 237.32 7.94 0 0 18 132.63 5.76 0 0 18 134.09 6.07 0 0 -18 134.58 6.74 0 0 -18 139.9 6.25 0 0 19 42.57 5.19 0 0 19 55.56 5.19 0 0 -19 38.31 5.9 0 0 -19 38.09 5.5 0 0 20 53.03 5.63 0 0 20 47.4 5.37 0 0 -20 51.75 6.03 0 0 -20 55.83 5.81 0 0 21 21.68 5.5 0 0 21 28.95 5.5 0 0 -21 23.5 6.21 0 0 -21 29.8 5.99 0 0 22 11.62 5.76 0 0 22 19.11 5.76 0 0 -22 11.79 6.12 0 0 -22 20.75 6.61 0 0 23 8.74 6.07 0 0 23 11.66 6.07 0 0 -23 6.39 6.12 0 0 -23 -1.11 6.56 0 0 24 15.74 6.56 0 0 24 13.13 6.3 0 0 -24 13.13 6.47 0 0 -24 23.68 7.01 0 0 25 2.57 6.47 0 0 25 -6.78 7.36 0 0 26 19.69 8.29 0 0 26 30.95 7.58 1 -1 25 -12.68 7.54 1 -1 24 -1.55 6.74 1 -1 24 6.03 5.54 1 -1 23 5.76 5.23 1 -1 23 14.19 5.85 1 -1 22 7.32 5.1 1 -1 22 15.12 5.68 -1 1 -21 131.12 6.43 -1 1 -21 123.67 6.87 1 -1 21 119.41 5.72 1 -1 21 129.88 6.47 -1 1 -20 3.99 5.5 -1 1 -20 6.16 5.37 1 -1 20 3.77 4.57 1 -1 20 -0.93 5.23 -1 1 -19 280.99 8.69 -1 1 -19 278.15 8.82 1 -1 19 269.42 8.42 1 -1 19 251.33 7.67 -1 1 -18 45.85 4.88 -1 1 -18 54.5 5.85 1 -1 18 53.52 4.61 1 -1 18 49.57 4.88 -1 1 -17 178.47 6.83 -1 1 -17 173.55 6.39 1 -1 17 172.31 5.99 1 -1 17 168.28 6.21 -1 1 -16 45.89 4.48 -1 1 -16 46.03 4.97 -1 1 -15 587.97 14.54 -1 1 -15 618.56 15.34 1 -1 15 589.3 14.46 1 -1 15 561.81 13.83 -1 1 -14 81.85 4.43 -1 1 -14 84.51 4.79 1 -1 14 82.96 4.21 1 -1 14 78.35 4.3 -1 1 -13 73.03 4.43 -1 1 -13 70.5 4.21 1 -1 13 78.62 4.08 1 -1 13 71.74 4.04 -1 1 -12 46.25 3.95 -1 1 -12 60.26 3.95 -1 1 -11 209.78 6.12 -1 1 -11 211.38 6.34 1 -1 11 206.23 6.03 1 -1 11 197.85 5.85 -1 1 -10 23.5 3.41 -1 1 -10 17.12 3.02 1 -1 10 17.38 3.06 1 -1 10 17.96 3.06 -1 1 -9 98.08 4.04 -1 1 -9 99.68 3.86 1 -1 9 97.06 3.86 1 -1 9 101.9 3.86 -1 1 -8 539.64 12.95 -1 1 -8 544.07 13.17 1 -1 8 544.07 13.08 1 -1 8 535.2 12.9 -1 1 -7 433.48 10.6 -1 1 -7 438.4 10.6 1 -1 7 429 10.46 1 -1 7 441.06 10.73 -1 1 -6 48.42 2.79 -1 1 -6 47.84 2.53 1 -1 6 45.98 2.62 1 -1 6 47.71 2.57 -1 1 -5 164.37 4.39 -1 1 -5 160.69 4.57 1 -1 5 160.78 4.39 1 -1 5 160.6 4.39 -1 1 -4 781.74 18.27 -1 1 -4 762.23 17.87 1 -1 4 789.72 18.49 1 -1 4 764.89 17.87 1 -1 2 68.6 2.22 1 -1 2 71.26 2.13 -1 1 -1 849.14 19.64 -1 1 -1 853.13 19.69 1 -1 1 861.11 19.86 1 -1 1 825.64 19.11 -1 1 0 1010.54 23.32 -1 1 0 1034.93 23.81 -1 1 2 34.81 1.73 -1 1 2 31.62 1.55 1 -1 -2 32.55 1.68 1 -1 -2 35.43 1.77 -1 1 3 46.16 2.22 -1 1 3 47.09 2.35 1 -1 -3 51.17 2.44 1 -1 -3 45.27 2.31 -1 1 4 75.87 3.06 -1 1 4 80.83 3.28 1 -1 -4 66.65 3.1 1 -1 -4 77.55 3.19 -1 1 5 1731.98 40.13 -1 1 5 1739.52 40.31 1 -1 -5 1714.68 39.73 1 -1 -5 1707.59 39.55 -1 1 6 271.15 7.09 -1 1 6 273.76 7.18 1 -1 -6 279.09 7.27 1 -1 -6 277.84 7.27 -1 1 7 11.35 2.93 -1 1 7 13.75 2.84 1 -1 -7 12.37 2.97 1 -1 -7 11.44 2.88 -1 1 8 61.1 3.46 -1 1 8 69.62 3.55 -1 1 9 743.16 17.78 -1 1 9 749.81 17.96 1 -1 -9 741.39 17.83 1 -1 -9 748.48 17.96 -1 1 10 322.67 8.65 -1 1 10 318.24 8.47 1 -1 -10 321.83 8.82 1 -1 -10 325.07 8.78 -1 1 11 39.6 3.81 -1 1 11 29.89 3.68 1 -1 -11 24.48 3.99 1 -1 -11 36.67 4.04 -1 1 12 85.49 4.3 -1 1 12 86.07 4.3 1 -1 -12 86.51 4.7 1 -1 -12 94.36 4.74 -1 1 13 29.35 3.95 -1 1 13 28.38 3.9 1 -1 -13 28.91 4.35 1 -1 -13 40.35 4.43 -1 1 14 25.54 3.99 -1 1 14 25.36 4.04 1 -1 -14 24.08 4.52 1 -1 -14 33.17 4.52 -1 1 15 28.33 4.21 -1 1 15 27.36 4.12 1 -1 -15 30.2 4.61 1 -1 -15 19.69 4.57 -1 1 16 43.32 4.48 -1 1 16 36.18 4.52 1 -1 -16 43.99 5.05 1 -1 -16 40.22 5.05 -1 1 17 1264.18 29.89 -1 1 17 1226.48 29.04 1 -1 -17 1289.01 30.64 1 -1 -17 1307.19 31.08 -1 1 18 231.15 7.49 -1 1 18 218.96 7.58 1 -1 -18 225.65 7.8 1 -1 -18 226.1 8.07 -1 1 19 197.45 7.09 -1 1 19 188.76 7.32 1 -1 -19 207.7 8.16 1 -1 -19 197.32 7.54 -1 1 20 38.44 5.54 -1 1 20 25.14 5.76 1 -1 -20 33.48 5.94 1 -1 -20 34.99 6.39 -1 1 21 25.32 5.99 -1 1 21 33.08 5.81 1 -1 -21 20.35 6.39 1 -1 -21 24.17 6.21 -1 1 22 10.91 5.99 -1 1 22 18.31 6.12 1 -1 -22 12.28 6.56 1 -1 -22 17.65 6.7 -1 1 23 8.38 6.56 -1 1 23 11.57 6.25 1 -1 -23 24.17 6.83 1 -1 -23 22.13 6.34 -1 1 24 6.61 6.39 -1 1 24 6.47 7.01 1 -1 -24 2.88 7.01 1 -1 -24 -6.52 6.74 -1 1 25 -0.4 8.03 -1 1 25 7.67 7.09 1 -1 -25 0.13 6.96 1 -1 -25 3.86 7.41 -1 1 26 -3.19 7.98 -1 1 26 -0.31 8.2 -1 1 27 14.06 8.74 -1 1 27 -1.73 9.36 2 -2 21 14.99 5.72 2 -2 20 271.68 7.98 2 -2 20 246.72 8.2 2 -2 19 70.86 5.5 2 -2 19 70.06 4.35 2 -2 18 283.47 8.29 2 -2 18 270.22 7.76 2 -2 17 401.56 10.46 2 -2 17 423.99 11 2 -2 16 377.08 9.84 2 -2 16 385.37 10.02 2 -2 14 86.42 4.17 2 -2 14 82.61 4.17 -2 2 -12 412.02 10.38 -2 2 -12 438.27 11.13 2 -2 12 437.87 10.86 2 -2 12 407.45 10.29 -2 2 -11 63.28 3.95 -2 2 -11 60.13 3.55 2 -2 11 56.4 3.41 2 -2 11 52.81 3.55 -2 2 -10 485.1 11.88 -2 2 -10 475.78 11.84 2 -2 10 493.96 12.06 2 -2 10 461.15 11.35 -2 2 -9 122.16 4.52 -2 2 -9 116.57 4.17 2 -2 9 125.18 4.17 2 -2 9 115.78 4.17 -2 2 -8 112.18 3.95 -2 2 -8 105.93 4.08 2 -2 8 109.48 3.9 2 -2 8 106.29 3.68 -2 2 -7 225.65 6.21 -2 2 -7 225.88 6.03 2 -2 7 236.69 6.16 2 -2 7 220.55 5.99 -2 2 -6 259.62 6.65 -2 2 -6 268.27 7.05 2 -2 6 258.24 6.7 -2 2 -5 35.16 2.44 -2 2 -5 33.97 2.88 2 -2 5 30.91 2.57 2 -2 5 34.9 2.31 -2 2 -4 733.85 17.34 -2 2 -4 734.29 17.2 2 -2 4 732.52 17.2 2 -2 4 735.18 17.34 -2 2 -3 225.79 6.07 -2 2 -3 237.14 5.99 2 -2 3 233.99 6.21 2 -2 3 228.71 5.85 -2 2 -2 3015.66 69.57 -2 2 -2 2950.04 67.93 2 -2 2 3044.48 70.19 2 -2 2 2971.32 68.42 -2 2 -1 366.04 8.82 -2 2 -1 358.94 8.82 2 -2 1 355.44 8.74 2 -2 1 362.93 8.78 -2 2 0 2102.23 48.47 -2 2 0 2047.69 47.13 2 -2 0 2021.08 46.6 2 -2 0 1985.17 45.76 -2 2 1 33.83 2.44 -2 2 1 35.07 2.17 2 -2 -1 36.14 2.53 2 -2 -1 28.69 2.08 -2 2 3 32.5 2.57 -2 2 3 31.04 2.88 2 -2 -3 34.94 2.79 2 -2 -3 36.45 3.02 -2 2 4 337.62 8.51 -2 2 4 337 8.65 2 -2 -4 337 8.69 2 -2 -4 339.92 8.69 -2 2 5 516.58 12.55 -2 2 5 521.01 12.73 2 -2 -5 546.73 13.3 2 -2 -5 528.55 12.9 -2 2 6 1470.36 34.28 -2 2 6 1496.52 34.85 2 -2 -6 1506.72 35.12 2 -2 -6 1532 35.69 -2 2 7 47.67 3.37 -2 2 7 46.29 3.5 2 -2 -7 49.09 3.64 2 -2 -7 47.45 3.64 -2 2 8 92.19 4.26 -2 2 8 89.61 4.08 2 -2 -8 84.91 4.21 2 -2 -8 96.84 4.48 -2 2 9 19.95 3.59 -2 2 9 7.76 3.55 2 -2 -9 16.5 3.95 2 -2 -9 18.27 3.68 -2 2 11 162.69 5.63 -2 2 11 170.45 5.85 2 -2 -11 167.17 5.76 2 -2 -11 175.64 6.34 -2 2 12 55.56 4.26 -2 2 12 62.21 4.48 2 -2 -12 53.48 4.7 2 -2 -12 52.5 4.39 -2 2 13 93.56 4.92 -2 2 13 96.35 4.83 2 -2 -13 104.91 5.45 2 -2 -13 92.76 5.1 -2 2 14 114.62 5.14 -2 2 14 115.07 5.23 2 -2 -14 100.17 5.59 2 -2 -14 108.33 5.54 -2 2 15 30.91 4.48 -2 2 15 31.48 4.3 2 -2 -15 32.06 4.79 2 -2 -15 35.03 4.92 -2 2 16 603.49 15.12 -2 2 16 595.95 14.85 2 -2 -16 600.83 15.25 2 -2 -16 608.36 15.39 -2 2 17 45.76 4.88 -2 2 17 31.35 4.79 2 -2 -17 35.3 5.45 2 -2 -17 39.77 5.32 -2 2 18 777.75 19.11 -2 2 18 780.85 19.16 2 -2 -18 821.65 20.31 2 -2 -18 795.49 19.78 -2 2 19 89.04 5.94 -2 2 19 95.42 5.76 2 -2 -19 95.91 6.65 2 -2 -19 88.33 6.03 -2 2 20 75.25 5.85 -2 2 20 68.6 6.12 2 -2 -20 63.36 6.34 2 -2 -20 69.57 6.74 -2 2 21 18.22 6.12 -2 2 21 22.7 5.81 2 -2 -21 12.06 6.3 2 -2 -21 19.82 6.56 -2 2 22 1.33 6.39 -2 2 22 -1.64 6.16 2 -2 -22 2.08 6.65 2 -2 -22 12.06 6.78 -2 2 23 57.87 7.23 -2 2 23 61.1 6.61 2 -2 -23 60.75 7.05 2 -2 -23 70.33 6.96 -2 2 24 21.28 7.41 -2 2 24 26.74 6.65 2 -2 -24 20.26 7.23 2 -2 -24 18.53 6.92 -2 2 25 12.86 7.32 -2 2 25 4.97 7.98 2 -2 -25 0.53 7.27 2 -2 -25 4.52 7.49 -2 2 26 30.91 8.25 -2 2 26 23.68 8.2 2 -2 -26 19.64 7.72 2 -2 -26 22.44 7.98 -2 2 27 -3.33 9 -2 2 27 9.89 9.09 -3 3 -12 34.41 4.3 -3 3 -12 42.39 3.5 3 -3 12 33.83 3.19 3 -3 12 43.19 3.55 -3 3 -11 764 18.45 -3 3 -11 762.67 18.22 3 -3 11 745.38 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5.19 -7 7 -8 20.49 4.21 -7 7 -8 7.85 4.52 7 -7 8 13.17 5.05 7 -7 8 15.83 3.64 -7 7 -7 45.8 4.7 -7 7 -7 52.86 4.66 -7 7 -6 13.88 4.48 -7 7 -6 12.24 4.66 7 -7 6 8.74 5.59 7 -7 6 8.78 3.59 -7 7 -5 42.57 4.79 -7 7 -5 53.21 4.79 7 -7 5 48.78 3.9 7 -7 5 39.38 5.72 -7 7 -4 265.12 8.16 -7 7 -4 253.01 7.8 7 -7 4 268.93 7.72 7 -7 4 249.02 8.65 -7 7 -3 262.24 8.07 -7 7 -3 277.71 8.47 7 -7 3 250.48 8.74 7 -7 3 260.64 7.67 -7 7 -2 1400.75 33.21 -7 7 -2 1384.78 32.81 7 -7 2 1365.27 32.68 7 -7 2 1387.89 32.72 -7 7 -1 64.3 5.05 -7 7 -1 61.32 5.14 7 -7 1 54.81 5.94 7 -7 1 66.25 4.52 -7 7 0 5.28 4.83 -7 7 0 14.72 4.66 7 -7 0 -4.61 5.63 7 -7 0 5.01 3.99 -7 7 1 364.22 10.2 -7 7 1 372.02 10.29 7 -7 -1 371.32 10.07 7 -7 -1 377.92 11.13 -7 7 2 107.75 5.59 -7 7 2 100.03 5.37 7 -7 -2 86.02 6.12 7 -7 -2 92.1 4.92 -7 7 3 502.39 13.04 -7 7 3 521.46 13.52 7 -7 -3 497.51 12.86 7 -7 -3 488.2 13.17 -7 7 4 420.45 11.31 -7 7 4 405.68 11.17 7 -7 -4 418.58 11.75 7 -7 -4 418.89 11.26 -7 7 5 55.12 4.83 -7 7 5 47.13 4.88 7 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6.87 -8 8 -6 69.26 5.23 -8 8 -6 77.69 5.5 8 -8 6 78.66 4.52 8 -8 6 72.9 6.56 -8 8 -5 728.53 18.14 -8 8 -5 691.28 17.25 8 -8 5 735.62 18.76 8 -8 5 693.5 16.89 8 -8 4 56.27 6.47 8 -8 4 70.02 4.48 -8 8 -3 52.06 5.32 -8 8 -3 49.13 5.05 8 -8 3 47.4 6.3 8 -8 3 49.84 4.26 -8 8 -2 70.37 5.23 -8 8 -2 74.36 5.5 8 -8 2 70.28 4.52 8 -8 2 67.89 6.39 -8 8 -1 2.26 4.79 -8 8 -1 -1.06 4.7 8 -8 1 4.3 4.26 8 -8 1 -6.34 5.85 -8 8 0 124.51 5.94 -8 8 0 118.92 5.94 8 -8 0 122.25 5.37 8 -8 0 113.16 6.92 -8 8 1 78.44 5.41 -8 8 1 71.61 5.37 8 -8 -1 59.15 4.66 8 -8 -1 73.12 6.56 -8 8 2 187.3 7.09 -8 8 2 176.97 6.78 8 -8 -2 182.64 7.94 8 -8 -2 190.62 6.7 -8 8 3 470.91 12.68 -8 8 3 442.84 11.93 8 -8 -3 453.17 11.97 8 -8 -3 454.06 12.68 -8 8 4 121.58 6.25 -8 8 4 114.62 5.76 8 -8 -4 126.46 6.7 8 -8 -4 116.84 5.59 -8 8 5 632.31 16.05 -8 8 5 626.54 16.1 8 -8 -5 615.9 15.96 8 -8 -5 626.1 15.79 -8 8 6 75.16 5.59 -8 8 6 72.81 5.32 8 -8 -6 71.12 5.9 8 -8 -6 67.71 5.05 -8 8 7 306.49 9.4 -8 8 7 313.85 9.49 8 -8 -7 293.72 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7.05 -9 -5 25 26.16 8.6 9 5 -25 13.13 9.31 9 5 -25 11.75 6.07 -9 -5 26 24.48 8.65 -9 -5 26 17.83 7.01 9 5 -26 9.4 6.3 9 5 -26 -7.05 9.53 -9 -5 27 13.97 7.58 -9 -5 27 -9.71 8.96 9 5 -27 12.99 7.32 9 5 -27 3.95 9.58 -9 -5 28 18.49 8.11 -9 -5 28 13.04 9.58 9 5 -28 11.22 7.49 9 5 -28 15.92 9.84 -9 -5 29 0.75 8.78 -9 -5 29 9.36 10.42 9 5 -29 13.26 11.17 9 5 -29 -16.67 8.16 -9 -5 30 -2.75 9.84 -9 -5 30 -3.02 10.95 9 5 -30 9.62 12.5 9 5 -30 -4.7 9.22 -10 -4 -3 306.18 8.6 -10 -4 -2 0.84 4.12 -10 -4 -2 9.22 4.21 10 4 2 -3.46 4.92 10 4 2 5.14 3.77 -10 -4 -1 14.68 4.35 -10 -4 -1 -0.31 4.39 10 4 1 2.75 3.95 10 4 1 -6.52 5.01 -10 -4 0 47.98 4.79 -10 -4 0 62.43 4.79 10 4 0 58.84 5.59 10 4 0 61.19 4.43 -10 -4 1 30.51 4.79 -10 -4 1 25.76 4.7 10 4 -1 25.05 4.21 10 4 -1 25.27 5.37 -10 -4 2 2074.74 48.55 -10 -4 2 2098.68 49.04 10 4 -2 2063.65 48.42 10 4 -2 2077.4 48.47 -10 -4 3 46.47 4.92 -10 -4 3 41.19 5.01 10 4 -3 43.14 4.48 10 4 -3 43.06 5.45 -10 -4 4 398.54 11.04 -10 -4 4 393.89 10.86 10 4 -4 392.42 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5.76 5.32 -7 -9 1 17.65 5.32 7 9 -1 11.57 6.25 7 9 -1 9.98 4.7 -7 -9 2 138.12 6.78 -7 -9 2 140.65 6.92 7 9 -2 141.49 7.63 7 9 -2 135.33 6.07 -7 -9 3 110.94 6.43 -7 -9 3 119.68 6.47 7 9 -3 117.55 7.27 7 9 -3 116.09 5.72 -7 -9 4 23.37 5.41 -7 -9 4 25.23 5.68 7 9 -4 25.05 6.39 7 9 -4 15.12 4.74 -7 -9 5 96.58 6.61 -7 -9 5 82.08 5.68 7 9 -5 103.49 7.27 7 9 -5 88.95 5.54 -7 -9 7 3.86 4.79 -7 -9 7 4.61 5.5 7 9 -7 2.48 6.3 7 9 -7 5.28 5.37 -7 -9 8 45.67 5.85 -7 -9 8 50.19 5.41 7 9 -8 37.65 6.74 7 9 -8 39.91 5.68 -7 -9 9 8.42 5.54 -7 -9 9 13.04 5.19 7 9 -9 0.67 5.19 7 9 -9 6.56 6.47 -7 -9 10 155.37 6.52 -7 -9 10 163.09 7.58 7 9 -10 158.65 7.23 7 9 -10 155.99 7.41 -7 -9 11 3.95 5.85 -7 -9 11 6.56 4.79 7 9 -11 5.68 5.41 7 9 -11 -3.5 6.12 -7 -9 12 47.36 6.39 -7 -9 12 41.06 5.19 7 9 -12 48.29 6.43 7 9 -12 45.36 5.85 -7 -9 13 3.9 5.01 -7 -9 13 9.05 6.16 7 9 -13 -1.11 5.68 7 9 -13 8.11 6.7 -7 -9 14 30.51 6.34 -7 -9 14 34.41 5.37 7 9 -14 24.08 6.92 7 9 -14 23.28 6.12 -7 -9 15 3.95 6.3 -7 -9 15 12.02 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12 20.09 4.57 8 8 12 12.9 5.37 8 8 11 95.25 5.19 8 8 11 90.63 6.21 -8 -8 -10 7.54 4.66 -8 -8 -10 -7.54 5.54 8 8 10 5.72 4.3 8 8 10 4.97 5.68 -8 -8 -9 53.21 5.76 -8 -8 -9 38.09 4.74 8 8 9 45.94 5.76 8 8 9 39.42 4.48 8 8 8 201.09 7.94 8 8 8 223.13 7.18 -8 -8 -7 114.62 6.25 -8 -8 -7 101.05 5.5 8 8 7 104.38 5.32 8 8 7 90.01 6.56 -8 -8 -6 71.21 5.45 -8 -8 -6 73.83 5.54 8 8 6 71.61 4.79 8 8 6 66.6 6.16 -8 -8 -5 657.58 16.72 -8 -8 -5 705.92 17.74 8 8 5 717.89 18.36 8 8 5 688.18 16.94 -8 -8 -4 57.64 5.72 -8 -8 -4 53.21 5.28 -8 -8 -3 38.93 5.05 -8 -8 -3 46.91 5.45 8 8 3 47.62 6.39 8 8 3 40.08 4.66 -8 -8 -2 69.66 5.54 -8 -8 -2 56.58 5.32 8 8 2 73.96 4.92 8 8 2 73.21 6.74 -8 -8 -1 -9.09 5.01 -8 -8 -1 -8.2 5.19 8 8 1 -3.24 6.16 8 8 1 -9.8 4.43 -8 -8 0 98.17 5.85 -8 -8 0 109.83 6.21 8 8 0 98.26 7.01 8 8 0 115.55 5.63 -8 -8 1 50.95 5.5 -8 -8 1 55.78 5.63 8 8 -1 72.45 5.28 8 8 -1 51.75 6.61 -8 -8 2 160.29 6.92 -8 -8 2 171.03 6.87 8 8 -2 183.31 8.2 8 8 -2 178.65 6.74 -8 -8 3 415.26 11.79 8 8 -3 427.5 12.55 8 8 -3 434.15 11.71 -8 -8 4 98.62 6.34 -8 -8 4 98.31 5.9 8 8 -4 113.6 5.76 8 8 -4 92.41 6.83 -8 -8 5 589.74 15.52 -8 -8 5 583.53 15.16 8 8 -5 578.66 14.77 8 8 -5 576.88 15.43 -8 -8 6 63.1 6.12 -8 -8 6 64.78 5.76 8 8 -6 57.2 6.25 8 8 -6 65.58 5.23 -8 -8 8 72.19 5.81 -8 -8 8 56.27 5.5 8 8 -8 54.58 6.61 8 8 -8 64.96 5.81 -8 -8 9 56.67 5.76 -8 -8 9 66.87 5.63 8 8 -9 55.74 5.63 8 8 -9 60.48 6.78 -8 -8 10 7.58 5.1 -8 -8 10 -1.91 5.28 8 8 -10 5.5 6.39 8 8 -10 0.18 5.01 -8 -8 11 12.06 5.85 -8 -8 11 27.23 4.97 8 8 -11 23.5 5.94 8 8 -11 18.85 5.59 -8 -8 12 31.22 4.92 -8 -8 12 38.22 6.12 8 8 -12 33.12 6.21 8 8 -12 29.18 5.76 -8 -8 13 122.78 6.07 -8 -8 13 131.12 7.41 8 8 -13 139.5 7.05 8 8 -13 135.91 7.45 -8 -8 14 53.65 5.37 -8 -8 14 42.7 6.43 8 8 -14 60.53 6.83 8 8 -14 51.92 6.12 -8 -8 15 41.77 5.45 -8 -8 15 49.66 6.12 8 8 -15 33.26 7.09 8 8 -15 38.44 5.76 -8 -8 16 21.95 5.54 -8 -8 16 12.11 6.07 8 8 -16 19.38 7.14 8 8 -16 15.34 5.9 -8 -8 17 11.04 6.34 -8 -8 17 14.14 5.32 8 8 -17 11.4 6.96 8 8 -17 13.13 6.39 -8 -8 18 23.5 5.28 -8 -8 18 18.49 6.3 8 8 -18 25.23 6.7 8 8 -18 19.51 6.83 -8 -8 19 142.69 6.65 -8 -8 19 145.75 7.94 8 8 -19 152.89 7.85 8 8 -19 146.24 8.51 -8 -8 20 11.79 7.05 -8 -8 20 -1.46 5.37 8 8 -20 20.57 6.56 8 8 -20 -1.6 7.41 -8 -8 21 55.65 5.85 -8 -8 21 54.89 7.09 8 8 -21 56.49 7.89 8 8 -21 64.78 6.78 -8 -8 22 6.12 5.72 -8 -8 22 4.66 7.01 8 8 -22 7.14 6.39 8 8 -22 -10.77 8.07 -8 -8 23 11.26 5.72 -8 -8 23 9.62 7.67 8 8 -23 21.9 8.82 8 8 -23 17.2 6.3 -8 -8 24 3.59 8.42 -8 -8 24 5.05 6.34 8 8 -24 17.51 9.4 8 8 -24 18.71 6.12 -8 -8 25 0.75 6.74 -8 -8 25 -6.39 8.87 8 8 -25 -0.44 6.43 8 8 -25 6.7 9.4 -8 -8 26 17.87 7.49 -8 -8 26 1.15 9.4 8 8 -26 -1.37 9.8 8 8 -26 2.88 7.09 -8 -8 27 4.52 10.2 -8 -8 27 4.35 7.89 8 8 -27 -2.84 10.42 8 8 -27 -6.52 7.58 -8 -8 28 -3.46 11.04 -8 -8 28 2.66 8.82 -8 -8 29 -7.72 14.77 -8 -8 29 1.73 9.98 8 8 -29 26.92 30.51 -9 -7 -11 19.91 4.66 -9 -7 -11 24.43 4.74 9 7 11 16.45 5.1 9 7 11 16.23 4.12 -9 -7 -10 3.55 4.26 -9 -7 -10 0.84 4.61 9 7 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10 6 5 1.24 5.59 10 6 5 9.62 3.86 -10 -6 -4 3.9 4.52 -10 -6 -4 4.92 4.52 10 6 4 5.68 5.54 10 6 4 3.19 4.04 10 6 3 61.95 4.43 10 6 3 54.27 5.99 -10 -6 -2 12.9 4.79 -10 -6 -2 5.76 4.7 10 6 2 8.87 5.85 10 6 2 11.31 4.26 -10 -6 -1 325.07 9.8 -10 -6 -1 349.72 9.89 10 6 1 343.03 9.49 10 6 1 335.8 10.42 -10 -6 0 80.21 5.41 -10 -6 0 79.11 5.37 10 6 0 80.83 4.92 10 6 0 86.51 6.47 -10 -6 1 -4.43 4.88 -10 -6 1 7.41 5.1 10 6 -1 -2.62 4.35 10 6 -1 -13.26 5.85 -10 -6 2 336.24 9.84 -10 -6 2 333.23 9.93 10 6 -2 344.05 10.64 10 6 -2 340.85 9.71 -10 -6 3 21.99 5.28 -10 -6 3 29.75 5.14 10 6 -3 23.99 4.7 10 6 -3 16.5 5.9 -10 -6 4 568.01 14.72 -10 -6 4 550.72 14.59 10 6 -4 550.72 14.1 10 6 -4 565.8 15.21 -10 -6 5 15.16 5.32 -10 -6 5 28.78 5.5 10 6 -5 9.93 5.94 10 6 -5 19.95 4.66 -10 -6 6 -3.02 5.5 -10 -6 6 -6.7 5.32 10 6 -6 -0.75 5.68 10 6 -6 -9.89 4.79 -10 -6 7 511.26 13.79 -10 -6 7 514.36 13.83 10 6 -7 524.12 13.57 10 6 -7 520.57 14.14 -10 -6 8 292.92 9.31 -10 -6 8 292.88 9.49 10 6 -8 303.21 9.93 10 6 -8 279 8.69 10 6 -9 68.42 6.83 10 6 -9 70.46 5.99 -10 -6 10 35.96 5.54 -10 -6 10 23.37 5.32 10 6 -10 20.44 5.37 10 6 -10 16.5 6.25 -10 -6 11 74.18 6.03 -10 -6 11 75.74 5.59 10 6 -11 78.04 6.34 10 6 -11 69.39 5.76 -10 -6 12 2.44 5.85 -10 -6 12 3.41 5.05 10 6 -12 11.66 5.85 10 6 -12 0 5.76 -10 -6 13 24.74 5.1 -10 -6 13 32.72 5.99 10 6 -13 35.34 6.03 10 6 -13 42.88 5.94 -10 -6 14 319.08 9.58 -10 -6 14 336.6 10.38 10 6 -14 332.38 10.29 10 6 -14 321.83 10.33 -10 -6 15 4.92 6.12 -10 -6 15 9.62 5.23 10 6 -15 8.11 6.16 10 6 -15 7.67 5.94 -10 -6 16 79.86 5.85 -10 -6 16 87.88 6.87 10 6 -16 91.21 7.05 10 6 -16 89.57 6.7 -10 -6 17 30.37 5.59 -10 -6 17 30.82 6.16 10 6 -17 38.49 7.05 10 6 -17 38.4 6.21 -10 -6 18 88.46 6.12 -10 -6 18 94.8 6.7 10 6 -18 80.79 7.18 10 6 -18 99.01 7.18 -10 -6 19 141.67 6.78 -10 -6 19 144.11 7.54 10 6 -19 153.69 8.25 10 6 -19 144.91 7.72 -10 -6 20 17.87 6.39 -10 -6 20 25.05 5.68 10 6 -20 19.82 7.14 10 6 -20 20.49 6.92 -10 -6 21 20.31 5.85 -10 -6 21 9.44 6.34 10 6 -21 34.72 7.18 10 6 -21 18.85 7.09 -10 -6 22 0.98 5.99 -10 -6 22 -4.39 6.61 10 6 -22 1.24 7.36 10 6 -22 8.51 6.47 -10 -6 23 1.15 6.87 -10 -6 23 7.14 5.94 10 6 -23 -1.33 6.43 10 6 -23 4.7 8.11 -10 -6 24 4.83 6.21 -10 -6 24 8.65 7.58 10 6 -24 12.42 8.74 10 6 -24 -0.75 6.34 -10 -6 25 17.65 6.65 -10 -6 25 14.63 8.65 10 6 -25 10.29 6.3 10 6 -25 15.74 9.09 -10 -6 26 -9.49 8.91 -10 -6 26 2.17 7.09 10 6 -26 17.43 9.27 10 6 -26 7.32 6.78 -10 -6 27 -1.46 7.58 -10 -6 27 -6.7 8.96 10 6 -27 0.4 7.01 10 6 -27 -9.53 9.62 -10 -6 28 4.92 9.71 -10 -6 28 -12.15 7.94 10 6 -28 -7.63 10.38 10 6 -28 -0.89 7.54 -10 -6 29 -2.84 8.87 -10 -6 29 -21.64 10.46 10 6 -29 7.32 8.16 10 6 -29 2.31 11.17 -10 -6 30 -0.84 11.17 -10 -6 30 -9.84 9.67 10 6 -30 -4.12 12.5 10 6 -30 4.08 9.13 -11 -5 -6 2.53 3.86 -11 -5 -6 2.48 3.81 11 5 6 16.98 3.5 11 5 6 4.74 5.14 -11 -5 -5 65.85 4.7 -11 -5 -5 68.64 4.39 11 5 5 76.49 5.85 11 5 5 82.74 4.21 -11 -5 -4 36.98 4.57 -11 -5 -4 50.11 4.39 -11 -5 -3 10.64 4.48 -11 -5 -3 15.16 4.39 11 5 3 14.41 5.59 11 5 3 23.72 4.04 -11 -5 -2 35.47 4.7 11 5 2 22.35 5.63 11 5 2 25.45 4.08 -11 -5 0 50.37 5.28 -11 -5 0 48.07 4.97 11 5 0 50.33 4.57 11 5 0 53.08 5.99 -11 -5 1 50.15 5.41 -11 -5 1 61.59 5.41 -11 -5 2 1694.73 40 -11 -5 2 1691.18 39.82 11 5 -2 1689.41 40.08 11 5 -2 1693.84 39.73 -11 -5 3 24.57 5.37 -11 -5 3 17.29 4.97 11 5 -3 23.68 4.74 11 5 -3 23.94 5.76 -11 -5 4 668.23 16.89 -11 -5 4 651.38 16.67 11 5 -4 665.12 16.63 11 5 -4 617.68 16.23 -11 -5 5 54.41 5.81 -11 -5 5 64.83 5.41 11 5 -5 64.96 4.97 11 5 -5 56.22 6.21 -11 -5 6 32.24 5.1 -11 -5 6 21.15 5.54 11 5 -6 21.06 4.39 11 5 -6 31.84 5.85 -11 -5 7 127.88 6.47 -11 -5 7 141.4 6.96 11 5 -7 132.18 5.99 11 5 -7 147.88 7.23 -11 -5 8 126.37 6.7 -11 -5 8 127.13 6.47 11 5 -8 140.78 7.23 11 5 -8 140.92 5.94 -11 -5 9 26.12 5.41 -11 -5 9 28.11 5.5 11 5 -9 22.39 4.88 11 5 -9 41.24 6.03 -11 -5 10 37.6 5.59 -11 -5 10 31.48 6.07 11 5 -10 38.93 6.39 11 5 -10 37.16 5.32 -11 -5 11 247.43 8.47 -11 -5 11 228.49 8.11 11 5 -11 254.52 8.51 11 5 -11 248.36 8.96 -11 -5 12 -5.32 5.1 -11 -5 12 1.29 5.5 11 5 -12 16.41 5.5 11 5 -12 10.38 5.99 -11 -5 13 6.03 5.81 -11 -5 13 1.86 5.05 11 5 -13 11.09 5.59 11 5 -13 4.08 5.72 -11 -5 14 1.11 5.14 -11 -5 14 2.39 5.99 11 5 -14 -3.24 5.9 11 5 -14 -0.49 5.72 -11 -5 15 50.15 5.54 -11 -5 15 49.75 6.39 11 5 -15 54.54 6.21 11 5 -15 45.32 6.43 -11 -5 16 18.71 6.16 -11 -5 16 35.61 5.63 11 5 -16 32.9 6.21 11 5 -16 33.17 6.43 -11 -5 17 18.58 5.5 -11 -5 17 17.96 6.3 11 5 -17 22.48 6.7 11 5 -17 11.84 6.34 -11 -5 18 77.42 6.07 -11 -5 18 84.74 6.52 11 5 -18 93.29 7.09 11 5 -18 84.2 6.92 -11 -5 19 88.86 6.74 -11 -5 19 103.27 6.3 11 5 -19 88.02 7.41 11 5 -19 105.67 7.14 -11 -5 20 121.36 6.52 -11 -5 20 123.8 7.32 11 5 -20 126.55 8.25 11 5 -20 126.64 7.54 -11 -5 21 28.78 5.9 -11 -5 21 12.33 6.3 11 5 -21 14.99 6.96 11 5 -21 26.03 6.96 -11 -5 22 0.4 6.52 -11 -5 22 5.59 6.03 11 5 -22 7.41 7.23 11 5 -22 4.79 6.65 -11 -5 23 38.53 6.92 -11 -5 23 37.51 6.21 11 5 -23 43.99 8.16 11 5 -23 28.42 6.61 -11 -5 24 1.64 7.41 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