#------------------------------------------------------------------------------ #$Date: 2015-08-13 05:15:38 +0300 (Thu, 13 Aug 2015) $ #$Revision: 153376 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/09/2240990.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2240990 loop_ _publ_author_name 'Awasabisah, Dennis' 'Powell, Douglas R.' 'Richter-Addo, George B.' _publ_section_title ; Crystal structure of N-(2-{[2,6-bis(2,2,2-trifluoroacetamido)phenyl]disulfanyl}-3-(2,2,2-trifluoroacetamido)phenyl)-2,2,2-trifluoroacetamide ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o639 _journal_page_last o640 _journal_paper_doi 10.1107/S2056989015014231 _journal_volume 71 _journal_year 2015 _chemical_formula_iupac 'C20 H10 F12 N4 O4 S2' _chemical_formula_moiety 'C20 H10 F12 N4 O4 S2' _chemical_formula_sum 'C20 H10 F12 N4 O4 S2' _chemical_formula_weight 662.44 _chemical_name_systematic N-(2-{[2,6-Bis(2,2,2-trifluoroacetamido)phenyl]disulfanyl}-3-(2,2,2-trifluoroacetamido)phenyl)-2,2,2-trifluoroacetamide _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 96.0042(9) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 19.0538(10) _cell_length_b 13.1466(7) _cell_length_c 19.9610(10) _cell_measurement_reflns_used 7979 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.18 _cell_measurement_theta_min 2.57 _cell_volume 4972.7(4) _computing_cell_refinement ; SAINT (Bruker, 2007) ; _computing_data_collection ; SMART (Bruker, 2007) ; _computing_data_reduction ; SAINT (Bruker, 2007) ; _computing_molecular_graphics ; SHELXL2002 (Sheldrick, 2015) ; _computing_publication_material ; SHELXL2014 (Sheldrick, 2015) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS (Sheldrick, 2008) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX CCD ' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0332 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 91119 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.313 _diffrn_reflns_theta_min 1.406 _exptl_absorpt_coefficient_mu 0.342 _exptl_absorpt_correction_T_max 0.954 _exptl_absorpt_correction_T_min 0.808 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2002) ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.770 _exptl_crystal_description prism _exptl_crystal_F_000 2640 _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.14 _refine_diff_density_max 1.374 _refine_diff_density_min -1.087 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 865 _refine_ls_number_reflns 12375 _refine_ls_number_restraints 393 _refine_ls_restrained_S_all 1.397 _refine_ls_R_factor_all 0.0554 _refine_ls_R_factor_gt 0.0469 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1254 _refine_ls_wR_factor_ref 0.1351 _reflns_number_gt 10553 _reflns_number_total 12375 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; 13214m.res created by SHELXL-2014/7 TITL 13214 in P2(1)/n CELL 0.71073 19.0538 13.1466 19.9610 90.000 96.0042 90.000 ZERR 8.00 0.0010 0.0007 0.0010 0.000 0.0009 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O F S UNIT 160 80 32 32 96 16 TEMP -173.1 SIZE 0.14 0.25 0.65 ACTA CONF WPDB -2 HTAB N1A O4B HTAB N2A S1A HTAB N2A S2A HTAB N2A F4A HTAB N2A F4A' EQIV $1 -x+1/2, y-1/2, -z+1/2 HTAB N3A O1A_$1 HTAB N4A S2A HTAB N4A F12C HTAB C5A O2A HTAB C13A O3A EQIV $2 -x+3/2, y-1/2, -z+1/2 HTAB C13A F5B'_$2 HTAB C15A O4A EQIV $3 x+1/2, -y+3/2, z-1/2 HTAB N1B O2A_$3 HTAB N2B S1B HTAB N2B F4B HTAB N2B F4B' EQIV $4 -x+3/2, y+1/2, -z+1/2 HTAB N3B O1B_$4 HTAB N4B S2B HTAB N4B F10B HTAB N4B O3B_$4 HTAB C3B O1B HTAB C5B O2B HTAB C13B O3B HTAB C15B O3A HTAB C15B O4B HTAB SADI 0.004 C10A F4A C10A F5A C10A F6A C10A F4A' C10A F5A' C10A F6A' SADI 0.008 C9A F4A C9A F5A C9A F6A C9A F4A' C9A F5A' C9A F6A' SADI 0.008 F4A F5A F5A F6A F6A F4A F4A' F5A' F5A' F6A' F6A' F4A' RIGU 0.004 C10A F4A F5A F6A F4A' F5A' F6A' SIMU 0.004 F4A F5A F6A F4A' F5A' F6A' SADI 0.004 C20A F10A C20A F11A C20A F12A C20A F10C C20A F11C C20A F12C SADI 0.008 C19A F10A C19A F11A C19A F12A C19A F10C C19A F11C C19A F12C SADI 0.008 F10A F11A F11A F12A F12A F10A F10C F11C F11C F12C F12C F10C RIGU 0.004 C20A F10A F11A F12A F10C F11C F12C SIMU 0.004 F10A F11A F12A F10C F11C F12C SADI 0.004 C10B F4B C10B F5B C10B F6B C10B F4B' C10B F5B' C10B F6B' SADI 0.008 C9B F4B C9B F5B C9B F6B C9B F4B' C9B F5B' C9B F6B' SADI 0.008 F4B F5B F5B F6B F6B F4B F4B' F5B' F5B' F6B' F6B' F4B' RIGU 0.004 C10B F4B F5B F6B F4B' F5B' F6B' SIMU 0.004 F4B F5B F6B F4B' F5B' F6B' ISOR 0.004 F4A F11A F12C F5B F6B F5B' F6B' L.S. 4 BOND $H FMAP 2 PLAN 20 WGHT 0.076000 6.000000 FVAR 0.27813 0.46192 0.49124 0.34169 S1A 6 0.196904 0.843322 0.209319 11.00000 0.01772 0.02421 = 0.01975 -0.00039 0.00127 0.00157 S2A 6 0.200390 0.687762 0.231355 11.00000 0.01798 0.02373 = 0.02204 -0.00006 0.00287 -0.00232 F1A 5 0.233773 0.893983 0.020024 11.00000 0.02761 0.06686 = 0.03499 -0.00831 -0.00006 -0.00502 F2A 5 0.306946 1.015964 0.009087 11.00000 0.05438 0.04570 = 0.03142 0.01326 0.01553 0.00471 F3A 5 0.345305 0.864101 0.031162 11.00000 0.03336 0.04553 = 0.02893 -0.00610 0.00598 0.00923 PART 1 F4A 5 0.078077 0.827215 0.369988 -21.00000 0.02187 0.07702 = 0.03888 0.01458 0.00076 -0.00427 F5A 5 0.087201 0.876183 0.471598 -21.00000 0.05887 0.12066 = 0.05309 -0.02267 0.03809 -0.01632 F6A 5 0.124600 0.728728 0.448212 -21.00000 0.05550 0.06757 = 0.08793 0.03349 -0.00972 -0.02921 PART 2 F4A' 5 0.088165 0.782218 0.371859 21.00000 0.03888 0.12981 = 0.04222 -0.01762 0.00654 -0.03852 F5A' 5 0.121332 0.753531 0.475276 21.00000 0.03614 0.06643 = 0.05923 0.02306 -0.00434 -0.02417 F6A' 5 0.076071 0.895002 0.446298 21.00000 0.04017 0.08240 = 0.06831 0.03190 0.03354 0.02014 PART 0 F7A 5 0.424333 0.748598 0.453228 11.00000 0.03598 0.06313 = 0.03042 -0.01480 -0.00454 -0.00603 F8A 5 0.395241 0.590295 0.452867 11.00000 0.07715 0.04317 = 0.03054 0.01011 0.00788 0.02607 F9A 5 0.316480 0.703812 0.426939 11.00000 0.03162 0.03392 = 0.02600 -0.00313 0.00809 0.00092 PART 1 F10A 5 0.102396 0.693224 -0.071189 -31.00000 0.06202 0.04747 = 0.02666 -0.00941 -0.01010 0.03253 F11A 5 0.070007 0.612855 0.015461 -31.00000 0.04647 0.13954 = 0.07549 0.04981 -0.01313 -0.02602 F12A 5 0.094288 0.768490 0.021470 -31.00000 0.02696 0.12577 = 0.03849 -0.02234 0.00925 0.00445 PART 2 F10C 5 0.102571 0.718478 -0.065454 31.00000 0.06268 0.05435 = 0.03268 -0.00925 -0.00830 0.02373 F11C 5 0.089348 0.578612 -0.014362 31.00000 0.03486 0.12925 = 0.03635 0.01853 -0.00182 -0.02672 F12C 5 0.077314 0.713639 0.039509 31.00000 0.03835 0.18038 = 0.03643 -0.01766 0.00594 0.01934 PART 0 O1A 4 0.255661 1.021686 0.134516 11.00000 0.03425 0.02993 = 0.03113 0.00304 0.00737 0.01045 O2A 4 0.229415 0.892795 0.471150 11.00000 0.03475 0.02947 = 0.01995 -0.00152 0.00240 -0.00126 O3A 4 0.458897 0.686343 0.333750 11.00000 0.02305 0.07038 = 0.03401 -0.01205 0.00515 -0.00905 O4A 4 0.234300 0.649317 -0.025491 11.00000 0.04590 0.06076 = 0.02240 -0.00569 0.00258 -0.00155 N1A 3 0.338153 0.898870 0.161833 11.00000 0.02034 0.02615 = 0.02237 0.00054 0.00574 0.00251 H1AN 2 0.373085 0.862085 0.148312 11.00000 -1.20000 N2A 3 0.207600 0.870284 0.356374 11.00000 0.01926 0.03217 = 0.01887 -0.00241 0.00253 -0.00094 H2AN 2 0.175253 0.853514 0.326240 11.00000 -1.20000 N3A 3 0.342799 0.645155 0.303621 11.00000 0.01974 0.02815 = 0.02015 0.00122 0.00391 -0.00070 H3AN 2 0.305279 0.632777 0.320895 11.00000 -1.20000 N4A 3 0.207686 0.661339 0.084490 11.00000 0.02811 0.03309 = 0.02109 -0.00194 0.00087 -0.00053 H4AN 2 0.173357 0.673328 0.105619 11.00000 -1.20000 C1A 1 0.272942 0.885754 0.260816 11.00000 0.01863 0.01945 = 0.02155 -0.00061 0.00110 0.00126 C2A 1 0.335601 0.907991 0.232930 11.00000 0.02166 0.02062 = 0.02287 0.00137 0.00468 0.00117 C3A 1 0.395793 0.937386 0.273733 11.00000 0.02065 0.02987 = 0.03031 0.00191 0.00325 -0.00436 AFIX 43 H3A 2 0.438185 0.952159 0.254494 11.00000 -1.20000 AFIX 0 C4A 1 0.393435 0.944966 0.342792 11.00000 0.02436 0.02940 = 0.02947 0.00008 -0.00256 -0.00650 AFIX 43 H4A 2 0.434849 0.963996 0.370641 11.00000 -1.20000 AFIX 0 C5A 1 0.331913 0.925361 0.372069 11.00000 0.02700 0.02288 = 0.02387 -0.00116 0.00088 -0.00241 AFIX 43 H5A 2 0.330931 0.931759 0.419368 11.00000 -1.20000 AFIX 0 C6A 1 0.271349 0.896031 0.330897 11.00000 0.02000 0.01949 = 0.02288 0.00024 0.00321 0.00127 C7A 1 0.296022 0.956522 0.118955 11.00000 0.02180 0.02583 = 0.02541 0.00219 0.00614 -0.00004 C8A 1 0.296481 0.931930 0.043479 11.00000 0.02377 0.03659 = 0.02562 0.00243 0.00527 0.00197 C9A 1 0.192611 0.866974 0.420716 11.00000 0.02512 0.02678 = 0.02188 -0.00050 0.00495 0.00269 C10A 1 0.118921 0.823413 0.427559 11.00000 0.02676 0.05734 = 0.02615 0.00185 0.00612 -0.00360 C11A 1 0.276535 0.652813 0.192977 11.00000 0.02040 0.01917 = 0.02264 -0.00010 0.00473 -0.00119 C12A 1 0.340904 0.636004 0.232695 11.00000 0.02158 0.01939 = 0.02156 0.00022 0.00455 -0.00181 C13A 1 0.401074 0.610336 0.202168 11.00000 0.02252 0.02541 = 0.02688 -0.00036 0.00480 0.00183 AFIX 43 H13A 2 0.444391 0.596774 0.228727 11.00000 -1.20000 AFIX 0 C14A 1 0.396725 0.604907 0.132464 11.00000 0.02774 0.02773 = 0.02987 -0.00250 0.01061 0.00136 AFIX 43 H14A 2 0.438073 0.589107 0.111772 11.00000 -1.20000 AFIX 0 C15A 1 0.334196 0.621713 0.091911 11.00000 0.03418 0.02733 = 0.02259 -0.00282 0.00735 0.00020 AFIX 43 H15A 2 0.332756 0.617686 0.044268 11.00000 -1.20000 AFIX 0 C16A 1 0.273413 0.644646 0.122290 11.00000 0.02678 0.02000 = 0.02246 -0.00196 0.00094 -0.00229 C17A 1 0.399509 0.670821 0.346503 11.00000 0.02247 0.02940 = 0.02304 -0.00112 0.00149 0.00244 C18A 1 0.383315 0.678359 0.420936 11.00000 0.03059 0.03087 = 0.02443 -0.00045 -0.00012 0.00583 C19A 1 0.193685 0.661721 0.016491 11.00000 0.03876 0.04330 = 0.02310 -0.00225 -0.00188 -0.00358 C20A 1 0.115576 0.676935 -0.005496 11.00000 0.03912 0.11209 = 0.02644 -0.00181 -0.00343 -0.00727 S1B 6 0.766469 0.760451 0.086586 11.00000 0.01969 0.02099 = 0.01820 0.00107 0.00150 0.00084 S2B 6 0.761177 0.850654 0.171682 11.00000 0.01813 0.01794 = 0.02143 -0.00046 0.00369 -0.00131 F1B 5 0.575413 0.595338 0.097990 11.00000 0.02593 0.04026 = 0.06303 0.01452 -0.00562 0.00115 F2B 5 0.579931 0.440608 0.063224 11.00000 0.04699 0.05894 = 0.06993 -0.01590 -0.02396 -0.01046 F3B 5 0.552144 0.473119 0.162118 11.00000 0.02459 0.08138 = 0.07762 0.04108 0.00837 -0.00241 PART 1 F4B 5 0.949728 0.955602 0.093270 -41.00000 0.03159 0.02718 = 0.04431 0.00793 -0.00501 -0.00611 F5B 5 0.995695 0.947761 0.196910 -41.00000 0.07014 0.03705 = 0.05356 -0.01213 -0.00061 -0.01911 F6B 5 1.062087 0.934219 0.118386 -41.00000 0.02469 0.04522 = 0.10113 0.02683 -0.00587 -0.01274 PART 2 F4B' 5 0.940466 0.955884 0.108059 41.00000 0.03689 0.03078 = 0.05020 -0.00187 0.00753 -0.00134 F5B' 5 1.032025 0.958877 0.182406 41.00000 0.05295 0.03818 = 0.11821 -0.01222 -0.03747 -0.01294 F6B' 5 1.041303 0.916540 0.080868 41.00000 0.04714 0.06067 = 0.12966 0.02734 0.02236 -0.01634 PART 0 F7B 5 0.952511 0.758108 0.289399 11.00000 0.02600 0.03692 = 0.03733 0.01044 -0.00209 -0.00335 F8B 5 0.949401 0.702544 0.390637 11.00000 0.03781 0.05220 = 0.02616 0.00014 -0.00615 -0.00715 F9B 5 0.980620 0.602491 0.313692 11.00000 0.03010 0.04113 = 0.04898 0.00346 -0.00254 0.01249 F10B 5 0.574462 0.965513 0.057253 11.00000 0.02801 0.07365 = 0.03743 0.02752 -0.00314 -0.01354 F11B 5 0.466913 0.979284 0.079940 11.00000 0.03416 0.03283 = 0.03281 0.00341 -0.00270 0.00538 F12B 5 0.498039 0.850865 0.023308 11.00000 0.03251 0.05703 = 0.02673 -0.01213 -0.00262 0.00699 O1B 4 0.687966 0.431923 0.189634 11.00000 0.02726 0.03263 = 0.03308 0.01132 0.00356 -0.00029 O2B 4 1.039455 0.744094 0.163811 11.00000 0.02112 0.03459 = 0.05359 0.00477 -0.00171 -0.00191 O3B 4 0.843063 0.556633 0.322746 11.00000 0.03653 0.02315 = 0.05791 0.00532 0.00006 0.00126 O4B 4 0.484157 0.815270 0.163591 11.00000 0.02030 0.03564 = 0.03973 0.01033 0.00843 0.00184 N1B 3 0.714620 0.553208 0.114159 11.00000 0.02040 0.02579 = 0.02513 0.00585 -0.00291 -0.00169 H1BN 2 0.695504 0.586990 0.084125 11.00000 -1.20000 N2B 3 0.922722 0.763370 0.122653 11.00000 0.01913 0.02089 = 0.02979 -0.00126 0.00204 -0.00048 H2BN 2 0.894733 0.808154 0.105590 11.00000 -1.20000 N3B 3 0.816720 0.718752 0.285958 11.00000 0.02290 0.02198 = 0.02541 0.00298 0.00069 -0.00114 H3BN 2 0.833090 0.772096 0.279027 11.00000 -1.20000 N4B 3 0.603404 0.840122 0.159309 11.00000 0.01850 0.02633 = 0.02298 0.00353 0.00317 -0.00378 H4BN 2 0.630683 0.879992 0.140821 11.00000 -1.20000 C1B 1 0.819787 0.656572 0.118392 11.00000 0.01888 0.02077 = 0.01885 -0.00048 0.00128 0.00234 C2B 1 0.788392 0.562309 0.129526 11.00000 0.02008 0.02265 = 0.01871 -0.00051 0.00134 -0.00004 C3B 1 0.829321 0.479578 0.153939 11.00000 0.02430 0.02069 = 0.02780 0.00077 0.00091 0.00121 AFIX 43 H3B 2 0.807971 0.415777 0.161218 11.00000 -1.20000 AFIX 0 C4B 1 0.901468 0.492123 0.167337 11.00000 0.02510 0.02317 = 0.03459 0.00046 0.00089 0.00492 AFIX 43 H4B 2 0.929475 0.436023 0.184026 11.00000 -1.20000 AFIX 0 C5B 1 0.934176 0.584501 0.157075 11.00000 0.02005 0.02586 = 0.03277 -0.00377 0.00131 0.00290 AFIX 43 H5B 2 0.983819 0.591398 0.166878 11.00000 -1.20000 AFIX 0 C6B 1 0.893558 0.666570 0.132357 11.00000 0.02079 0.02205 = 0.02225 -0.00270 0.00319 -0.00036 C7B 1 0.671753 0.491481 0.144635 11.00000 0.02326 0.02126 = 0.02416 -0.00114 0.00126 -0.00171 C8B 1 0.593619 0.499610 0.116352 11.00000 0.02469 0.03384 = 0.04122 0.01015 -0.00166 -0.00690 C9B 1 0.989791 0.794152 0.140792 11.00000 0.02094 0.02777 = 0.02869 -0.00286 0.00298 -0.00231 C10B 1 0.999350 0.907970 0.132934 11.00000 0.02565 0.03072 = 0.07156 0.00205 -0.00531 -0.00674 C11B 1 0.709134 0.775591 0.221815 11.00000 0.02083 0.01867 = 0.02162 -0.00174 0.00435 -0.00252 C12B 1 0.742316 0.714321 0.273401 11.00000 0.02236 0.02133 = 0.02233 -0.00180 0.00244 -0.00088 C13B 1 0.702457 0.654740 0.313230 11.00000 0.03103 0.02777 = 0.02514 0.00590 0.00395 -0.00042 AFIX 43 H13B 2 0.724939 0.611847 0.347279 11.00000 -1.20000 AFIX 0 C14B 1 0.629655 0.659282 0.302228 11.00000 0.02971 0.03099 = 0.02847 0.00566 0.00909 -0.00555 AFIX 43 H14B 2 0.602450 0.619130 0.329490 11.00000 -1.20000 AFIX 0 C15B 1 0.595057 0.720482 0.252738 11.00000 0.02276 0.02771 = 0.02635 -0.00055 0.00579 -0.00368 AFIX 43 H15B 2 0.544966 0.722900 0.246575 11.00000 -1.20000 AFIX 0 C16B 1 0.635026 0.778512 0.212096 11.00000 0.02138 0.02069 = 0.02080 -0.00185 0.00287 -0.00123 C17B 1 0.859082 0.643400 0.310618 11.00000 0.02688 0.02416 = 0.02488 -0.00157 -0.00004 0.00124 C18B 1 0.936629 0.677368 0.326065 11.00000 0.02825 0.02932 = 0.02733 0.00386 -0.00327 0.00227 C19B 1 0.534194 0.850900 0.138886 11.00000 0.02093 0.02231 = 0.02437 -0.00230 0.00245 0.00035 C20B 1 0.518946 0.913485 0.073660 11.00000 0.01972 0.03766 = 0.02440 0.00094 0.00110 -0.00232 HKLF 4 REM 13214 in P2(1)/n REM R1 = 0.0469 for 10553 Fo > 4sig(Fo) and 0.0554 for all 12375 data REM 865 parameters refined using 393 restraints END WGHT 0.0671 6.0487 REM Instructions for potential hydrogen bonds HTAB N1A O4B HTAB N2A S1A HTAB N2A S2A HTAB N2A F4A HTAB N2A F4A' HTAB N3A O1A_$1 HTAB N4A S2A HTAB N4A F12C HTAB C5A O2A HTAB C13A O3A HTAB C13A F5B'_$2 HTAB C15A O4A HTAB N1B O2A_$3 HTAB N2B S1B HTAB N2B F4B HTAB N2B F4B' HTAB N3B O1B_$4 HTAB N4B S2B HTAB N4B F10B HTAB N4B O3B_$4 HTAB C3B O1B HTAB C5B O2B HTAB C13B O3B HTAB C15B O3A HTAB C15B O4B REM Highest difference peak 1.374, deepest hole -1.087, 1-sigma level 0.077 Q1 1 1.0375 0.9584 0.1574 11.00000 0.05 1.37 Q2 1 1.0370 0.9018 0.0542 11.00000 0.05 1.22 Q3 1 0.0930 0.5406 -0.0117 11.00000 0.05 1.10 Q4 1 0.0868 0.7919 0.0246 11.00000 0.05 0.94 Q5 1 0.1139 0.7223 0.3998 11.00000 0.05 0.83 Q6 1 0.0685 0.6568 0.0450 11.00000 0.05 0.73 Q7 1 0.1051 0.8229 0.4924 11.00000 0.05 0.59 Q8 1 0.5805 0.5595 0.0605 11.00000 0.05 0.55 Q9 1 0.0679 0.8763 0.4046 11.00000 0.05 0.54 Q10 1 0.2977 0.9402 0.0820 11.00000 0.05 0.43 Q11 1 0.5276 0.8837 0.1079 11.00000 0.05 0.40 Q12 1 0.5988 0.3837 0.0757 11.00000 0.05 0.39 Q13 1 0.8556 0.6621 0.1238 11.00000 0.05 0.39 Q14 1 0.1029 0.7000 -0.0090 11.00000 0.05 0.39 Q15 1 0.3922 0.6755 0.3842 11.00000 0.05 0.37 Q16 1 0.9992 0.9145 0.0980 11.00000 0.05 0.37 Q17 1 0.2766 0.8865 0.2975 11.00000 0.05 0.37 Q18 1 0.1580 0.8415 0.4223 11.00000 0.05 0.36 Q19 1 0.6385 0.4977 0.1310 11.00000 0.05 0.36 Q20 1 0.3004 0.9031 0.3511 11.00000 0.05 0.35 ; _cod_data_source_file hb7457sup1.cif _cod_data_source_block I _cod_database_code 2240990 _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 0.808 _shelx_estimated_absorpt_t_max 0.954 _shelx_hkl_file ; -1 0 0 -1.5254 0.1896 3 1 0 0 -1.7958 0.1347 6 1 0 0 -1.9116 0.1566 5 1 0 0 -2.0684 0.1460 4 1 0 0 -2.2696 0.1189 1 -1 0 0 -2.4814 0.1043 6 -2 0 0 2072.41 76.91 3 2 0 0 1867.45 66.20 5 2 0 0 1809.94 62.12 4 2 0 0 1840.92 62.26 1 -2 0 0 1847.20 58.42 6 3 0 0 -3.7432 0.4013 1 3 0 0 -4.6303 0.3787 5 3 0 0 -5.1494 0.3772 4 -3 0 0 -4.3442 0.5060 3 -3 0 0 -4.8233 0.3343 6 4 0 0 370.775 13.084 5 -4 0 0 333.552 15.180 3 4 0 0 356.272 12.349 4 4 0 0 369.707 12.339 1 -4 0 0 364.434 11.569 6 5 0 0 -0.9181 0.5291 1 5 0 0 -2.1644 0.5224 4 5 0 0 -1.5375 0.5347 5 -5 0 0 -2.0723 0.4564 6 -5 0 0 -1.3314 0.6301 3 -5 0 0 -0.8555 0.1741 2 6 0 0 4117.19 140.02 5 6 0 0 4029.27 131.59 1 -6 0 0 3642.92 162.45 3 6 0 0 4000.26 131.47 4 -6 0 0 4219.90 123.50 6 7 0 0 -0.5821 0.6348 4 7 0 0 -0.2887 0.5397 1 -7 0 0 0.41618 0.77695 3 7 0 0 1.20217 0.72509 5 -7 0 0 0.59777 0.55659 6 -8 0 0 2375.40 97.61 3 8 0 0 2519.76 79.08 1 -8 0 0 2454.67 74.13 6 8 0 0 2265.23 83.95 5 8 0 0 2325.61 78.96 4 9 0 0 0.59541 0.92909 4 -9 0 0 0.13960 0.71721 6 -9 0 0 1.60444 1.18415 3 9 0 0 -0.5878 0.7104 1 9 0 0 2.00748 0.95621 5 10 0 0 1256.32 43.29 5 -10 0 0 1085.29 50.20 3 10 0 0 1268.60 40.85 1 -10 0 0 1263.16 38.25 6 10 0 0 1180.09 40.79 4 -11 0 0 -0.4879 0.7881 6 11 0 0 2.55207 0.99012 5 11 0 0 0.11737 1.10268 4 -11 0 0 2.86603 1.31564 3 11 0 0 -0.0557 0.9012 1 -12 0 0 142.703 7.420 3 12 0 0 139.813 5.978 1 -12 0 0 136.958 5.539 6 12 0 0 132.868 6.118 5 12 0 0 134.833 6.003 4 13 0 0 -0.0669 0.9374 1 -13 0 0 1.02778 1.45989 3 13 0 0 1.24963 1.16495 4 13 0 0 3.05434 1.22239 5 14 0 0 38.6510 2.9827 4 14 0 0 39.6502 3.0018 5 -14 0 0 37.6986 3.4919 3 14 0 0 41.3453 3.0577 1 -15 0 0 0.90189 1.67397 3 15 0 0 -0.1086 1.2389 5 15 0 0 1.37336 1.51263 4 15 0 0 0.24159 1.25868 1 16 0 0 4.41115 1.78347 4 16 0 0 0.73739 1.32622 1 16 0 0 3.64283 1.69041 5 -16 0 0 3.13252 2.26643 3 17 0 0 -0.6406 1.5242 1 17 0 0 0.99691 1.67762 4 -17 0 0 1.31809 2.15021 3 17 0 0 1.48639 1.51604 5 18 0 0 -0.0626 1.4449 1 -18 0 0 -1.0276 1.9444 3 18 0 0 0.54533 1.81681 4 18 0 0 -0.9121 1.5303 5 -19 0 0 0.17782 2.34469 3 19 0 0 -1.1856 1.5513 5 19 0 0 -1.5766 1.5244 1 19 0 0 0.03757 1.77265 4 -20 0 0 134.490 8.874 3 20 0 0 154.446 7.564 1 20 0 0 146.637 7.557 5 20 0 0 156.494 7.667 4 -21 0 0 0.12824 2.32366 3 21 0 0 -0.4322 1.7368 1 21 0 0 -0.1723 2.0505 4 21 0 0 -2.9608 1.6140 5 22 0 0 24.9796 3.2935 5 22 0 0 16.7598 2.9048 1 -22 0 0 20.7798 4.1109 3 22 0 0 26.0845 3.5177 4 23 0 0 -0.0644 1.9839 1 23 0 0 2.12201 2.02417 5 23 0 0 0.51835 2.35653 4 -23 0 0 0.53647 2.88539 3 24 0 0 2.92695 2.52646 4 24 0 0 4.67333 2.13725 5 -24 0 0 2.54901 3.18641 3 24 0 0 6.39576 2.47908 1 -25 0 0 -1.0581 3.3767 3 25 0 0 2.16453 2.35003 1 25 0 0 0.51818 2.41260 4 25 0 0 1.50805 2.26267 5 0 -1 0 -2.6547 0.1718 5 0 1 0 -2.2198 0.1461 1 0 1 0 -1.7644 0.1507 4 0 1 0 -1.5809 0.2233 2 0 1 0 -2.1301 0.1384 6 1 -1 0 1.66535 0.28557 5 1 -1 0 1.80305 0.28343 1 1 1 0 1.90822 0.25192 5 -1 1 0 2.04704 0.26429 6 1 1 0 1.33060 0.32408 3 1 1 0 2.38990 0.30463 4 -1 1 0 1.67113 0.36131 3 1 1 0 1.96943 0.25935 2 -1 1 0 1.56671 0.25553 2 2 -1 0 126.475 4.674 5 2 -1 0 127.166 4.318 4 2 -1 0 133.173 4.471 1 2 1 0 125.792 4.449 4 2 1 0 121.523 5.376 3 -2 1 0 126.634 4.170 6 2 1 0 125.067 4.609 5 -2 1 0 128.643 4.374 2 2 1 0 131.540 4.342 2 -2 1 0 105.671 5.412 3 2 1 0 128.598 4.305 1 2 1 0 128.009 4.046 6 -3 -1 0 208.087 8.858 3 3 -1 0 199.364 7.643 5 3 -1 0 210.825 7.142 4 3 -1 0 202.540 7.270 1 -3 1 0 211.484 7.115 2 3 1 0 205.513 7.095 1 3 1 0 210.066 7.605 5 3 1 0 212.894 7.300 4 3 1 0 204.700 6.665 6 -3 1 0 219.034 6.846 6 4 -1 0 65.5960 2.7640 1 -4 -1 0 65.1219 3.2540 3 4 -1 0 66.1006 2.8674 5 -4 -1 0 67.6772 2.3598 2 4 -1 0 66.8982 2.6282 4 4 1 0 65.6588 2.7943 4 4 1 0 62.9005 2.7735 5 -4 1 0 61.7255 2.5677 6 4 1 0 67.3562 2.4356 6 -4 1 0 67.9352 2.4665 2 -4 1 0 68.8443 3.4139 3 4 1 0 66.5826 2.5679 1 -5 -1 0 452.864 19.269 3 5 -1 0 427.903 16.583 5 5 -1 0 481.785 15.621 4 -5 -1 0 469.288 15.373 2 -5 1 0 423.271 19.309 3 5 1 0 481.020 14.605 6 5 1 0 466.549 16.563 5 -5 1 0 477.913 14.777 6 5 1 0 480.136 15.563 1 5 1 0 433.868 15.707 4 -5 1 0 465.307 15.414 2 -6 -1 0 97.2161 5.0813 3 6 -1 0 105.809 4.184 4 6 -1 0 110.004 4.420 5 6 -1 0 105.012 4.254 1 -6 -1 0 101.358 3.636 2 -6 1 0 109.779 3.774 2 6 1 0 106.470 4.085 1 6 1 0 99.6430 4.3008 5 -6 1 0 112.899 4.027 6 6 1 0 103.911 4.302 4 6 1 0 110.532 3.848 6 -7 -1 0 1325.65 45.38 2 7 -1 0 1344.14 45.43 1 -7 -1 0 1402.96 55.96 3 7 -1 0 1334.25 45.25 4 7 -1 0 1342.30 48.18 5 -7 1 0 1417.22 45.09 2 7 1 0 1375.24 45.25 1 -7 1 0 1461.67 56.13 3 7 1 0 1337.17 42.43 6 7 1 0 1397.55 45.44 4 -7 1 0 1324.60 42.58 6 7 1 0 1270.85 48.08 5 8 -1 0 3059.66 105.92 4 8 -1 0 3104.86 112.88 5 -8 -1 0 3297.20 131.07 3 8 -1 0 3209.59 106.21 1 -8 1 0 3304.29 99.66 6 8 1 0 3168.95 112.82 5 8 1 0 3198.77 106.14 4 -8 1 0 3133.16 131.11 3 8 1 0 3313.13 99.51 6 8 1 0 3273.26 106.04 1 -8 1 0 3316.71 106.16 2 9 -1 0 6.10962 1.18311 5 -9 -1 0 5.30101 1.38251 3 9 -1 0 8.50920 1.27510 1 9 -1 0 6.54637 1.15605 4 -9 1 0 7.52127 1.46994 3 9 1 0 8.44864 1.13543 1 9 1 0 5.55839 0.87281 6 9 1 0 6.88993 1.24439 4 -9 1 0 7.40867 0.57922 2 -9 1 0 7.84455 1.14537 6 9 1 0 7.38363 1.12520 5 10 -1 0 98.4037 4.3879 4 10 -1 0 91.4449 4.4111 1 -10 -1 0 93.6799 5.2166 3 10 -1 0 98.5689 4.5586 5 10 1 0 96.8188 3.9343 6 10 1 0 89.0038 4.3924 4 -10 1 0 96.8469 5.4630 3 -10 1 0 98.2510 3.4082 2 10 1 0 94.2752 4.2232 1 10 1 0 95.7790 4.4141 5 -10 1 0 93.8868 4.0642 6 -11 -1 0 61.5896 4.1502 3 11 -1 0 64.2443 3.4105 4 11 -1 0 61.1083 3.4787 1 11 -1 0 64.8603 3.5161 5 -11 1 0 70.0639 4.4573 3 11 1 0 68.7223 3.6070 4 -11 1 0 65.0414 3.2018 6 11 1 0 65.3720 3.3325 1 11 1 0 64.8159 3.4329 5 11 1 0 62.0301 3.0010 6 12 -1 0 556.038 21.883 5 12 -1 0 604.640 20.946 1 12 -1 0 547.256 20.664 4 -12 -1 0 633.935 25.604 3 12 1 0 608.572 21.898 5 -12 1 0 689.880 26.074 3 12 1 0 566.552 19.332 6 -12 1 0 575.221 19.477 6 12 1 0 557.326 20.610 1 12 1 0 572.259 20.903 4 13 -1 0 15.2217 1.9536 1 -13 -1 0 12.2949 2.1874 3 13 -1 0 18.6452 2.0623 4 13 -1 0 16.9430 2.0073 5 13 1 0 19.7579 1.9847 5 13 1 0 16.1450 1.8387 1 -13 1 0 14.4212 2.2796 3 13 1 0 17.0249 2.0758 4 14 -1 0 1185.63 41.24 1 14 -1 0 1217.36 41.10 4 -14 -1 0 1340.63 50.94 3 14 -1 0 1156.52 43.47 5 14 1 0 1176.33 41.00 1 14 1 0 1170.68 43.45 5 -14 1 0 1157.10 50.66 3 14 1 0 1228.18 41.30 4 15 -1 0 2.10637 1.53921 5 -15 -1 0 4.74115 2.13198 3 15 -1 0 2.53357 1.63888 4 15 -1 0 3.42085 1.64925 1 15 1 0 4.25838 1.58047 1 15 1 0 4.85276 1.47838 5 15 1 0 3.00969 1.60984 4 -15 1 0 5.12679 1.96864 3 -16 -1 0 1149.79 47.26 3 16 -1 0 1176.12 38.42 4 16 -1 0 1110.90 40.50 5 16 -1 0 1027.26 38.33 1 16 1 0 1083.82 38.42 4 16 1 0 1138.74 38.31 1 16 1 0 1122.82 40.46 5 -16 1 0 1056.85 47.13 3 17 -1 0 148.750 7.163 4 17 -1 0 148.284 7.249 5 17 -1 0 161.922 7.295 1 -17 -1 0 155.128 8.770 3 -17 1 0 142.632 8.715 3 17 1 0 140.144 7.141 4 17 1 0 143.919 6.951 1 17 1 0 158.443 7.322 5 -18 -1 0 230.468 11.996 3 18 -1 0 229.059 10.056 1 18 -1 0 234.926 9.931 4 18 -1 0 233.269 10.223 5 18 1 0 238.085 10.211 5 -18 1 0 224.250 12.196 3 18 1 0 216.254 9.962 4 18 1 0 239.163 9.868 1 19 -1 0 15.9102 2.6705 1 19 -1 0 20.9288 2.9964 4 -19 -1 0 13.9296 3.2562 3 19 -1 0 17.5895 2.8173 5 19 1 0 19.4100 2.6834 1 19 1 0 19.1676 2.6983 5 -19 1 0 15.7763 3.3186 3 19 1 0 21.4657 3.0567 4 -20 -1 0 3.26036 2.74514 3 20 -1 0 9.20005 2.38876 4 20 -1 0 7.36888 2.40520 1 20 -1 0 7.71814 2.37560 5 -20 1 0 4.17618 2.64643 3 20 1 0 9.75807 2.19132 5 20 1 0 6.84571 2.07145 1 20 1 0 10.4533 2.5331 4 21 -1 0 117.957 6.850 4 21 -1 0 128.974 6.998 5 21 -1 0 109.609 6.644 1 -21 -1 0 127.819 8.448 3 -21 1 0 125.695 8.338 3 21 1 0 122.521 6.666 5 21 1 0 120.143 6.651 1 21 1 0 123.046 6.914 4 22 -1 0 60.3391 4.9818 1 22 -1 0 64.6799 4.9605 5 -22 -1 0 65.3535 5.7848 3 22 -1 0 70.3782 5.2307 4 -22 1 0 70.7395 6.4993 3 22 1 0 70.0135 4.9657 5 22 1 0 66.5077 4.9015 1 22 1 0 70.0809 5.3015 4 23 -1 0 8.11136 2.56168 1 23 -1 0 12.6508 2.8453 5 -23 -1 0 12.2992 3.6471 3 23 -1 0 8.03223 2.74566 4 23 1 0 10.5193 2.6006 5 -23 1 0 4.03777 3.18529 3 23 1 0 8.78950 2.85463 4 23 1 0 10.5970 2.5011 1 -24 -1 0 40.7461 5.3743 3 24 -1 0 46.5036 4.6289 4 24 -1 0 40.5457 4.1380 5 24 -1 0 45.3698 4.4872 1 24 1 0 46.0811 4.2911 1 24 1 0 43.6027 4.0824 5 24 1 0 39.2646 4.5417 4 -24 1 0 33.1854 5.1888 3 25 -1 0 15.9512 3.5575 4 25 -1 0 17.7996 3.2069 5 -25 -1 0 13.7532 4.2869 3 25 -1 0 16.5334 3.4339 1 25 1 0 13.4124 3.0900 1 25 1 0 15.2059 3.6622 4 -25 1 0 14.8687 4.4239 3 25 1 0 15.8838 3.1009 5 0 -2 0 1967.04 70.59 5 0 2 0 2071.64 66.53 1 0 2 0 2043.20 62.48 6 0 2 0 2005.70 81.96 3 0 2 0 1964.11 66.54 4 1 -2 0 242.673 8.690 5 -1 2 0 237.304 7.629 6 1 2 0 236.739 7.679 6 -1 2 0 244.855 8.252 2 -1 2 0 221.053 8.119 1 1 2 0 230.566 8.146 1 1 2 0 234.986 8.096 4 1 2 0 223.667 8.633 5 -1 2 0 239.370 10.139 3 1 2 0 227.349 10.060 3 1 2 0 239.639 8.221 2 2 -2 0 199.461 7.686 5 2 -2 0 214.642 7.156 4 2 -2 0 203.921 7.272 1 -2 2 0 212.898 7.289 2 -2 2 0 207.973 6.814 6 2 2 0 204.487 7.238 4 2 2 0 210.327 7.237 2 2 2 0 199.347 7.602 5 2 2 0 226.243 8.928 3 3 -2 0 115.301 4.166 4 3 -2 0 119.010 4.678 5 -3 2 0 125.365 4.219 6 3 2 0 118.711 3.876 6 3 2 0 120.995 4.323 2 3 2 0 115.882 4.464 4 -3 2 0 119.577 4.380 2 3 2 0 121.602 5.362 3 3 2 0 120.688 4.563 5 3 2 0 116.056 4.114 1 4 -2 0 4.19683 0.55453 4 4 -2 0 1.67544 0.68643 1 4 -2 0 3.01600 0.70146 5 -4 -2 0 1.28151 0.71689 3 -4 2 0 2.75920 0.55781 2 -4 2 0 1.67569 0.63254 6 -4 2 0 2.89973 0.93916 3 4 2 0 2.19425 0.70148 4 4 2 0 2.14853 0.38860 6 4 2 0 3.06786 0.57405 5 4 2 0 2.84021 0.47873 2 4 2 0 1.67978 0.40745 1 5 -2 0 58.4596 2.4682 4 5 -2 0 57.9094 2.8209 5 5 -2 0 62.5585 2.7853 1 -5 -2 0 60.4718 2.3183 2 -5 -2 0 57.0420 3.1640 3 5 2 0 60.7902 2.2571 6 5 2 0 56.6996 2.7373 4 5 2 0 59.4828 2.6426 5 -5 2 0 62.0983 2.4597 2 -5 2 0 64.6004 2.6173 6 5 2 0 58.2143 2.3733 1 -5 2 0 67.0877 3.5012 3 -6 -2 0 270.398 9.425 2 -6 -2 0 293.324 12.112 3 6 -2 0 283.417 10.495 5 6 -2 0 276.193 10.008 1 6 -2 0 266.582 9.684 4 -6 2 0 288.883 9.396 6 6 2 0 266.068 10.306 5 6 2 0 262.218 9.962 4 6 2 0 281.613 9.041 6 -6 2 0 288.188 9.627 2 6 2 0 284.834 9.626 1 7 -2 0 888.404 31.668 5 -7 -2 0 814.410 36.635 3 7 -2 0 893.589 29.630 4 7 -2 0 905.220 29.991 1 -7 -2 0 895.102 29.347 2 7 2 0 880.272 29.565 1 -7 2 0 909.201 29.533 2 7 2 0 878.220 31.535 5 7 2 0 916.531 29.982 4 -7 2 0 850.663 28.047 6 7 2 0 897.590 27.749 6 8 -2 0 366.397 14.067 5 8 -2 0 365.214 13.399 1 -8 -2 0 351.867 16.196 3 -8 -2 0 376.380 12.578 2 8 -2 0 377.375 13.117 4 8 2 0 381.982 12.209 6 -8 2 0 377.781 12.549 6 8 2 0 357.863 13.886 5 -8 2 0 391.250 12.813 2 8 2 0 363.118 13.008 1 8 2 0 358.031 13.392 4 -8 2 0 434.262 16.672 3 9 -2 0 4.37511 1.20067 1 -9 -2 0 2.96705 1.21526 3 9 -2 0 1.36561 0.93533 4 -9 -2 0 3.45835 0.42302 2 9 -2 0 4.91105 1.15284 5 9 2 0 4.14144 0.89977 1 -9 2 0 4.14304 0.63915 2 -9 2 0 3.55148 1.36278 3 9 2 0 4.51128 1.02881 5 9 2 0 4.03083 0.80745 6 9 2 0 2.57154 1.09624 4 -9 2 0 2.05965 0.94830 6 -10 -2 0 67.2788 2.5854 2 10 -2 0 74.3835 3.5318 4 -10 -2 0 71.5797 4.2450 3 10 -2 0 67.9768 3.6445 5 -10 2 0 70.1217 2.8543 2 10 2 0 73.9124 3.6272 5 10 2 0 73.7509 3.3777 1 10 2 0 74.9640 3.7629 4 -10 2 0 70.5411 3.4509 6 -10 2 0 77.7554 4.6678 3 10 2 0 78.3184 3.1709 6 11 -2 0 0.08420 0.98067 4 11 -2 0 4.91400 1.38108 5 -11 -2 0 3.43383 1.32320 3 11 -2 0 2.27955 1.18664 1 11 2 0 4.18681 1.11886 5 11 2 0 4.53592 0.89536 6 -11 2 0 2.90177 1.04986 6 -11 2 0 2.85280 0.58281 2 11 2 0 2.08029 0.91436 1 -11 2 0 4.70618 1.59885 3 11 2 0 1.02539 1.10447 4 12 -2 0 195.038 8.385 5 12 -2 0 191.267 8.159 1 -12 -2 0 204.103 9.816 3 12 -2 0 211.858 7.981 4 -12 2 0 177.123 9.805 3 12 2 0 197.703 8.228 4 12 2 0 209.211 7.859 1 12 2 0 196.701 7.279 6 -12 2 0 214.206 7.715 6 12 2 0 205.528 8.311 5 -12 2 0 195.971 6.976 2 -13 -2 0 188.915 9.890 3 13 -2 0 185.486 8.276 1 13 -2 0 198.733 8.105 4 13 -2 0 207.995 8.657 5 -13 2 0 234.689 10.520 3 13 2 0 199.652 8.402 4 13 2 0 195.903 7.967 1 -13 2 0 192.521 7.715 6 13 2 0 208.650 8.453 5 14 -2 0 19.7858 2.2026 4 14 -2 0 16.2881 2.1692 5 -14 -2 0 19.2170 2.7364 3 14 -2 0 14.8590 2.1467 1 14 2 0 16.9018 2.1381 1 14 2 0 21.5896 2.2016 5 -14 2 0 15.4845 2.6642 3 14 2 0 19.2570 2.5241 4 15 -2 0 184.330 8.261 1 -15 -2 0 216.484 10.019 3 15 -2 0 195.865 8.490 5 15 -2 0 190.561 8.070 4 15 2 0 185.398 8.327 4 -15 2 0 159.773 9.782 3 15 2 0 193.978 8.361 5 15 2 0 192.182 7.969 1 -16 -2 0 73.5346 5.5149 3 16 -2 0 67.2866 4.5104 5 16 -2 0 72.0944 4.2727 4 16 -2 0 78.9740 4.5963 1 16 2 0 72.1956 4.1730 1 -16 2 0 72.0140 5.4443 3 16 2 0 72.1558 4.3803 5 16 2 0 65.5012 4.5447 4 17 -2 0 45.8985 3.5805 5 17 -2 0 38.0525 3.5036 1 17 -2 0 44.0944 3.4918 4 -17 -2 0 43.5370 4.1315 3 17 2 0 42.5448 3.6805 4 17 2 0 40.4313 3.2143 1 17 2 0 40.9504 3.2955 5 -17 2 0 48.9140 4.5938 3 18 -2 0 49.8503 3.9433 4 -18 -2 0 60.8572 5.3695 3 18 -2 0 61.4752 4.2593 5 18 -2 0 56.7517 4.3767 1 18 2 0 53.1301 4.3391 4 18 2 0 65.2908 4.1026 1 18 2 0 63.4177 4.2555 5 -18 2 0 64.2790 5.6574 3 19 -2 0 42.3173 3.8887 5 19 -2 0 43.4504 3.7838 4 -19 -2 0 37.0046 4.3767 3 19 -2 0 35.9500 3.7247 1 19 2 0 38.0419 3.4059 1 -19 2 0 40.2580 4.4966 3 19 2 0 39.1238 3.3772 5 19 2 0 46.6567 4.0589 4 20 -2 0 2.61714 1.95757 4 -20 -2 0 -1.4521 2.3483 3 20 -2 0 2.30834 1.82965 1 20 -2 0 3.55148 2.16423 5 20 2 0 3.58415 1.78308 5 20 2 0 5.01550 1.89471 1 -20 2 0 2.63460 2.77409 3 20 2 0 5.71478 2.31568 4 21 -2 0 5.38117 2.35095 4 -21 -2 0 4.49985 2.84576 3 21 -2 0 3.37797 2.21580 5 21 -2 0 4.42907 2.27221 1 21 2 0 5.34254 2.42726 4 21 2 0 2.86559 1.89996 1 21 2 0 5.80472 2.03480 5 -21 2 0 -0.0960 2.7473 3 22 -2 0 25.2676 3.5106 5 22 -2 0 24.8807 3.5103 1 22 -2 0 25.4532 3.3798 4 -22 -2 0 23.1550 4.1268 3 22 2 0 27.8807 3.2710 5 -22 2 0 27.4571 4.2553 3 22 2 0 25.6570 3.2221 1 22 2 0 24.9061 3.7257 4 23 -2 0 -3.5218 1.9900 4 23 -2 0 1.86408 2.24687 1 23 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3573.01 112.01 1 2 3 0 3330.01 119.16 5 -2 3 0 3380.70 105.09 6 -2 3 0 3427.86 112.40 2 2 3 0 3474.43 112.37 2 -2 3 0 3589.45 111.99 1 2 3 0 3326.32 114.87 1 -2 3 0 3184.21 138.36 3 2 3 0 3315.25 107.96 6 2 3 0 3456.45 138.34 3 2 3 0 3438.34 111.82 4 3 -3 0 2266.86 70.94 1 3 -3 0 2211.80 75.44 5 3 3 0 2233.82 75.34 5 3 3 0 2180.56 71.04 2 3 3 0 2122.54 68.04 6 3 3 0 2141.70 87.45 3 -3 3 0 1891.82 87.51 3 3 3 0 2152.77 70.78 4 -3 3 0 2068.09 66.49 6 -3 3 0 2195.97 71.11 2 4 -3 0 777.977 27.918 5 4 -3 0 805.957 26.376 1 4 -3 0 789.011 25.895 4 4 3 0 770.513 27.755 5 4 3 0 787.219 24.361 6 4 3 0 758.469 32.281 3 -4 3 0 786.471 26.302 2 4 3 0 760.217 25.944 1 -4 3 0 806.966 24.724 6 4 3 0 785.628 26.204 2 4 3 0 776.360 26.286 4 5 -3 0 1.34105 0.73530 1 5 -3 0 3.19335 0.55160 4 5 -3 0 3.33381 0.81817 5 -5 3 0 3.83236 1.10119 3 -5 3 0 3.58054 0.77168 6 5 3 0 1.63352 0.75821 4 -5 3 0 2.94384 0.67501 2 5 3 0 4.56262 0.71138 5 5 3 0 4.23227 0.48822 1 5 3 0 3.13274 0.88080 3 5 3 0 3.11225 0.42856 6 5 3 0 2.87883 0.58729 2 -6 -3 0 2215.76 93.22 3 6 -3 0 2302.41 80.43 5 6 -3 0 2379.05 75.80 1 6 -3 0 2297.58 75.21 4 6 3 0 2281.34 70.61 6 6 3 0 2241.94 80.24 5 -6 3 0 2296.27 71.06 6 -6 3 0 2317.16 75.67 2 6 3 0 2222.03 75.62 4 6 3 0 2223.65 75.24 1 6 3 0 2329.02 75.53 2 -6 3 0 2321.94 93.56 3 7 -3 0 659.622 23.801 5 -7 -3 0 667.939 21.971 2 7 -3 0 656.923 22.064 4 -7 -3 0 630.913 27.454 3 7 -3 0 618.244 22.522 1 -7 3 0 679.945 22.203 2 -7 3 0 645.407 21.126 6 7 3 0 677.930 20.645 6 7 3 0 644.247 23.579 5 7 3 0 654.987 22.555 4 7 3 0 668.967 21.998 1 8 -3 0 248.518 9.349 5 8 -3 0 223.144 8.448 4 -8 -3 0 227.354 10.615 3 -8 -3 0 236.048 8.158 2 8 -3 0 236.541 8.978 1 8 3 0 238.795 9.091 5 -8 3 0 236.114 8.365 6 -8 3 0 242.815 8.437 2 8 3 0 233.968 7.853 6 8 3 0 243.266 8.399 1 8 3 0 225.939 8.925 4 -9 -3 0 174.723 6.119 2 9 -3 0 181.832 6.637 4 -9 -3 0 178.355 8.371 3 9 -3 0 186.171 7.150 1 9 -3 0 171.130 7.214 5 -9 3 0 166.492 6.513 6 9 3 0 173.279 6.071 6 9 3 0 174.600 7.059 4 9 3 0 180.118 7.078 5 -9 3 0 148.422 8.424 3 9 3 0 178.497 6.522 1 -9 3 0 174.746 6.399 2 10 -3 0 101.124 4.243 4 -10 -3 0 103.193 5.444 3 -10 -3 0 99.7710 3.5685 2 10 -3 0 102.653 4.743 1 10 -3 0 91.7793 4.6086 5 -10 3 0 76.5639 5.3260 3 -10 3 0 97.2366 3.8708 2 10 3 0 96.8737 4.4582 5 10 3 0 99.5023 3.8476 6 10 3 0 93.6391 4.0687 1 10 3 0 99.4020 4.6638 4 -10 3 0 93.6263 4.2299 6 -11 -3 0 1.49687 1.16869 3 11 -3 0 4.24476 1.23844 1 -11 -3 0 0.77939 0.40620 2 11 -3 0 0.53564 0.93849 4 11 -3 0 -0.3856 1.0427 5 -11 3 0 1.11587 1.37255 3 11 3 0 2.38297 0.86848 1 -11 3 0 1.72214 0.64845 2 -11 3 0 1.85234 0.99860 6 11 3 0 1.79930 0.93162 5 11 3 0 0.91870 1.10718 4 11 3 0 1.27003 0.70421 6 -12 -3 0 407.536 12.871 2 12 -3 0 394.056 13.832 4 12 -3 0 382.815 14.860 5 -12 -3 0 361.973 17.075 3 12 -3 0 377.974 14.275 1 -12 3 0 348.441 17.253 3 12 3 0 367.574 13.631 1 -12 3 0 385.610 13.186 2 -12 3 0 387.508 13.307 6 12 3 0 393.219 12.813 6 12 3 0 376.484 14.267 4 12 3 0 386.463 14.608 5 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0 1.80620 1.34475 1 17 3 0 1.42242 1.36119 5 18 -3 0 482.222 17.812 5 -18 -3 0 428.442 20.371 3 18 -3 0 446.270 16.579 4 18 -3 0 432.881 17.057 1 18 3 0 433.334 17.050 4 -18 3 0 380.249 20.431 3 18 3 0 456.237 17.401 5 18 3 0 441.819 16.431 1 -19 -3 0 145.973 8.956 3 19 -3 0 155.418 7.260 4 19 -3 0 148.176 7.630 5 19 -3 0 151.881 7.609 1 19 3 0 151.002 7.325 5 -19 3 0 129.690 8.855 3 19 3 0 138.226 7.574 4 19 3 0 140.728 6.872 1 -20 -3 0 122.415 7.780 3 20 -3 0 128.162 6.722 5 20 -3 0 113.651 6.613 1 20 -3 0 118.459 6.364 4 -20 3 0 96.5721 7.6427 3 20 3 0 119.663 6.356 5 20 3 0 108.704 5.929 1 20 3 0 113.338 6.625 4 21 -3 0 21.5387 3.2637 1 -21 -3 0 21.2836 3.8185 3 21 -3 0 18.4414 2.9090 4 21 -3 0 14.4644 3.0091 5 -21 3 0 14.3494 3.8486 3 21 3 0 20.7847 2.7989 5 21 3 0 19.7216 2.7170 1 21 3 0 14.3406 3.0373 4 22 -3 0 3.92842 2.28684 1 22 -3 0 -0.0265 2.1164 4 -22 -3 0 -2.3848 2.5121 3 22 -3 0 -1.0062 2.1568 5 22 3 0 2.53267 1.77661 1 22 3 0 1.00436 2.20462 4 -22 3 0 4.00074 2.88225 3 22 3 0 -1.2094 1.6042 5 -23 -3 0 48.5329 5.3738 3 23 -3 0 31.7162 4.1279 1 23 -3 0 40.9902 4.3094 5 23 3 0 39.9086 3.8249 1 -23 3 0 52.1692 5.9110 3 23 3 0 48.5976 4.8958 4 23 3 0 47.0586 4.0424 5 24 -3 0 1.86987 2.14624 1 -24 -3 0 -0.2536 3.0845 3 24 -3 0 0.19714 2.25976 5 -24 3 0 3.11567 3.20102 3 24 3 0 0.46582 1.86463 1 24 3 0 6.81238 2.88744 4 24 3 0 0.13475 1.54961 5 0 -4 0 2741.35 95.25 5 0 4 0 2807.45 89.92 2 0 4 0 2627.13 89.32 1 0 4 0 2713.26 89.22 4 0 4 0 2628.68 110.60 3 0 4 0 2779.66 83.89 6 -1 -4 0 3077.14 112.20 5 1 -4 0 3157.07 112.26 5 -1 4 0 3268.60 98.92 6 -1 4 0 3252.41 105.93 2 -1 4 0 3099.95 105.34 1 -1 4 0 3321.14 130.44 3 -1 4 0 3097.27 105.55 4 1 4 0 3112.64 130.31 3 1 4 0 3297.93 105.23 4 1 4 0 3232.92 105.39 1 1 4 0 3327.48 99.00 6 1 4 0 3201.98 105.90 2 2 -4 0 2687.78 94.72 5 2 4 0 2695.17 88.79 4 2 4 0 2679.40 89.15 1 2 4 0 2676.66 83.74 6 -2 4 0 2584.42 110.01 3 -2 4 0 2868.62 88.98 1 2 4 0 2702.91 109.93 3 -2 4 0 2769.96 89.40 2 2 4 0 2614.99 94.67 5 2 4 0 2710.89 89.34 2 -2 4 0 2704.39 83.47 6 3 -4 0 1418.99 50.44 5 3 -4 0 1474.16 47.43 1 3 4 0 1411.71 58.46 3 3 4 0 1416.30 47.30 4 3 4 0 1427.57 47.76 1 -3 4 0 1409.01 47.60 2 3 4 0 1430.02 44.87 6 3 4 0 1355.33 50.31 5 -3 4 0 1455.73 58.69 3 -3 4 0 1434.72 44.48 6 3 4 0 1458.25 47.57 2 4 -4 0 85.5431 3.7174 5 4 -4 0 79.5372 3.5815 1 4 4 0 75.5140 3.5153 5 -4 4 0 83.8751 3.5145 2 4 4 0 81.0215 2.6732 6 -4 4 0 79.7443 2.8676 4 -4 4 0 85.7329 3.3687 6 4 4 0 83.6385 3.4517 2 -4 4 0 79.4819 4.4668 3 4 4 0 80.5970 2.8612 1 4 4 0 82.1487 4.1953 3 4 4 0 84.6764 3.5287 4 5 -4 0 44.5669 2.5466 5 5 -4 0 44.2058 1.7935 4 5 -4 0 40.4341 2.4438 1 5 4 0 43.6733 1.6993 1 5 4 0 45.5429 2.1980 2 -5 4 0 42.1339 2.3579 6 5 4 0 46.5704 2.3070 5 5 4 0 41.0581 1.5836 6 5 4 0 38.4977 2.6974 3 -5 4 0 43.1553 2.4075 2 -5 4 0 40.9404 3.0640 3 5 4 0 41.5874 2.4299 4 6 -4 0 526.475 19.461 5 6 -4 0 545.558 18.534 1 6 -4 0 518.855 17.780 4 6 4 0 523.963 16.648 6 6 4 0 523.009 18.434 4 6 4 0 516.475 22.410 3 6 4 0 525.385 19.251 5 6 4 0 542.783 17.758 1 -6 4 0 558.659 22.927 3 -6 4 0 534.038 18.289 2 6 4 0 544.514 18.139 2 -6 4 0 514.594 17.285 6 7 -4 0 2.27917 0.63098 4 7 -4 0 2.81143 0.97774 5 7 -4 0 2.10621 0.90081 1 -7 -4 0 3.36855 1.18857 3 7 4 0 3.74995 1.03987 4 -7 4 0 2.90987 0.79145 2 7 4 0 2.65865 0.79193 5 7 4 0 3.26575 0.53119 6 7 4 0 3.36610 0.56926 1 -7 4 0 1.19710 0.82562 6 -7 4 0 1.72059 1.19284 3 -8 -4 0 454.069 15.499 2 8 -4 0 440.275 16.199 1 8 -4 0 447.470 16.963 5 8 -4 0 450.265 15.501 4 -8 -4 0 438.919 19.501 3 -8 4 0 472.613 15.803 2 8 4 0 454.705 16.718 5 8 4 0 449.918 16.163 4 8 4 0 468.869 14.487 6 -8 4 0 453.521 15.165 6 8 4 0 457.356 15.432 1 -9 -4 0 143.492 7.386 3 -9 -4 0 152.118 5.512 2 9 -4 0 158.190 5.771 4 9 -4 0 152.525 6.516 5 9 -4 0 143.328 6.335 1 9 4 0 150.194 5.625 1 9 4 0 151.768 5.273 6 -9 4 0 140.004 7.677 3 -9 4 0 145.223 5.789 2 -9 4 0 147.814 5.903 6 9 4 0 153.310 6.260 5 9 4 0 158.383 6.467 4 10 -4 0 191.916 7.719 1 10 -4 0 189.004 7.884 5 -10 -4 0 182.629 6.639 2 10 -4 0 179.848 6.987 4 -10 -4 0 174.007 8.924 3 -10 4 0 196.130 9.531 3 10 4 0 188.161 6.928 1 -10 4 0 184.972 7.122 6 10 4 0 186.588 7.659 4 10 4 0 184.144 6.464 6 10 4 0 189.984 7.603 5 -10 4 0 187.831 6.993 2 11 -4 0 113.340 5.792 5 -11 -4 0 129.128 4.596 2 -11 -4 0 115.058 6.572 3 11 -4 0 125.084 5.757 1 11 -4 0 125.491 5.164 4 11 4 0 124.801 5.521 5 11 4 0 125.719 5.760 4 -11 4 0 120.208 5.268 6 -11 4 0 131.714 4.988 2 11 4 0 115.519 4.613 6 11 4 0 125.626 5.027 1 12 -4 0 138.936 5.644 4 -12 -4 0 126.401 7.128 3 12 -4 0 128.635 6.288 5 12 -4 0 130.962 6.189 1 -12 -4 0 134.909 4.879 2 -12 4 0 138.521 7.706 3 12 4 0 130.950 5.097 6 12 4 0 133.930 6.206 4 -12 4 0 136.284 5.750 6 -12 4 0 135.898 5.280 2 12 4 0 128.260 5.937 5 12 4 0 135.265 5.474 1 -13 -4 0 49.1669 3.8001 3 13 -4 0 48.1953 2.9994 4 13 -4 0 44.2191 3.4297 1 13 -4 0 46.2879 3.3749 5 -13 4 0 50.9549 3.2458 6 13 4 0 48.5482 2.8630 1 13 4 0 40.8826 3.3534 4 -13 4 0 47.3064 2.5522 2 13 4 0 48.6656 3.1545 5 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424.096 17.108 3 8 -5 0 381.550 14.764 5 -8 5 0 377.165 13.185 6 8 5 0 386.918 12.343 6 -8 5 0 386.819 13.771 2 8 5 0 387.763 14.497 5 -8 5 0 359.440 17.375 3 8 5 0 398.791 14.120 4 8 5 0 396.548 13.175 1 9 -5 0 166.037 6.104 4 9 -5 0 170.312 7.074 1 -9 -5 0 155.968 7.997 3 -9 -5 0 167.677 6.182 2 9 -5 0 161.786 7.101 5 9 5 0 154.564 6.846 4 -9 5 0 168.042 6.491 6 9 5 0 168.203 6.020 1 9 5 0 168.216 6.840 5 9 5 0 160.723 5.614 6 -9 5 0 168.369 6.496 2 10 -5 0 149.137 5.761 4 -10 -5 0 146.612 5.646 2 10 -5 0 144.060 6.713 5 -10 -5 0 151.032 7.579 3 10 -5 0 161.740 6.767 1 -10 5 0 146.809 5.990 2 10 5 0 146.912 5.276 6 -10 5 0 154.266 8.201 3 -10 5 0 148.229 6.129 6 10 5 0 144.581 6.547 4 10 5 0 148.181 5.660 1 10 5 0 158.423 6.454 5 11 -5 0 45.8727 3.0472 5 -11 -5 0 31.2494 2.9579 3 11 -5 0 39.7113 2.3113 4 -11 -5 0 34.8723 1.9174 2 -11 5 0 36.6720 2.3410 2 11 5 0 34.9103 2.4929 5 11 5 0 38.1180 2.1462 1 11 5 0 35.1731 1.9803 6 -11 5 0 37.0833 3.6171 3 11 5 0 27.9708 2.6889 4 -11 5 0 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3089.80 94.79 6 3 2 -3 3007.76 107.61 5 -3 2 3 3045.47 94.91 6 3 2 -3 3056.36 101.08 1 2 -2 -3 4368.03 142.50 2 -2 -2 3 4347.72 142.01 4 2 -2 -3 4521.42 151.27 5 2 -2 -3 4298.10 142.15 1 2 2 -3 4415.33 176.28 3 -2 2 3 4195.36 175.63 3 2 2 -3 4386.49 151.32 5 -2 2 3 4324.24 141.93 4 -2 2 3 4452.33 133.41 6 2 2 -3 4325.87 142.77 1 2 2 -3 4135.41 142.69 2 2 2 -3 4167.03 133.51 6 1 -2 -3 914.518 29.895 1 -1 -2 3 899.403 29.839 4 1 -2 -3 896.331 31.621 5 1 -2 -3 910.400 29.922 2 1 2 -3 894.043 27.884 6 1 2 -3 890.556 29.763 1 1 2 -3 911.599 31.866 5 -1 2 3 877.245 29.754 4 1 2 -3 907.954 36.797 3 -1 2 3 904.468 36.962 3 -1 2 3 894.186 28.009 6 1 2 -3 864.554 29.892 2 0 -2 3 1170.42 40.16 4 0 -2 -3 1261.97 40.37 2 0 -2 -3 1268.05 42.82 5 0 -2 -3 1237.57 40.25 1 0 2 -3 1190.75 40.34 2 0 2 -3 1243.71 49.67 3 0 2 3 1194.84 49.79 3 0 2 -3 1195.67 40.20 1 0 2 -3 1210.90 42.95 5 0 2 -3 1189.23 37.68 6 0 2 3 1196.22 37.73 6 0 2 3 1202.08 40.19 4 1 -2 3 49.8420 2.3913 5 1 -2 3 51.1654 2.1452 1 -1 -2 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2 -3 202.686 6.931 6 4 2 3 206.550 7.433 4 4 2 3 206.419 6.679 6 5 -2 3 26.0240 1.5195 4 -5 -2 -3 26.4306 1.9458 3 5 -2 3 26.2393 1.7256 5 -5 -2 -3 25.6392 1.3636 2 5 -2 3 27.3271 1.6860 1 5 2 3 25.0368 1.7304 4 -5 2 -3 27.4459 1.4131 2 5 2 3 26.8337 1.4658 1 5 2 3 26.7732 1.4094 5 -5 2 -3 17.4118 1.7657 3 5 2 3 26.1359 1.3499 6 6 -2 3 36.9998 2.0499 4 -6 -2 -3 38.2027 1.8159 2 6 -2 3 41.7205 2.2980 5 -6 -2 -3 40.9076 2.5789 3 -6 2 -3 40.2664 2.1065 6 -6 2 -3 38.5578 1.8212 2 6 2 3 36.4035 1.9065 5 6 2 3 39.2425 1.9551 1 -6 2 -3 31.6604 2.5699 3 6 2 3 37.1687 2.2318 4 6 2 3 41.4387 1.9547 1 7 -2 3 129.666 5.157 5 -7 -2 -3 115.985 5.898 3 7 -2 3 122.211 4.972 1 7 -2 3 114.963 4.734 4 -7 -2 -3 115.715 4.426 2 7 2 3 122.188 4.817 5 7 2 3 114.085 4.602 1 -7 2 -3 118.790 4.670 6 -7 2 -3 118.511 4.484 2 7 2 3 116.101 5.039 4 7 2 3 119.963 4.676 1 -8 -2 -3 1792.70 77.39 3 8 -2 3 1867.86 62.86 1 8 -2 3 1848.66 66.64 5 8 -2 3 1875.93 62.55 4 -8 -2 -3 1838.84 62.42 2 8 2 3 1836.94 62.52 1 8 2 3 1947.87 62.90 4 -8 2 -3 1887.19 62.48 2 8 2 3 2006.22 66.47 5 8 2 3 1931.43 58.73 6 -8 2 -3 1917.78 59.02 6 -9 -2 -3 295.569 13.325 3 9 -2 3 288.428 11.382 5 -9 -2 -3 309.559 10.286 2 9 -2 3 302.060 10.745 4 9 -2 3 280.367 10.947 1 -9 2 -3 295.328 10.295 6 9 2 3 303.779 10.669 1 9 2 3 280.147 9.948 6 9 2 3 319.140 11.239 5 9 2 3 288.391 11.013 4 -9 2 -3 287.635 10.315 2 -10 -2 -3 36.0458 2.9660 3 10 -2 3 37.8309 2.5726 5 10 -2 3 38.4393 2.4609 4 10 -2 3 43.3743 2.7167 1 -10 -2 -3 36.0957 1.8168 2 -10 2 -3 34.5656 3.2386 3 -10 2 -3 39.4461 1.9429 2 10 2 3 32.1138 2.0471 6 10 2 3 41.0915 2.3662 1 -10 2 -3 39.8617 2.4355 6 10 2 3 38.6585 2.6429 4 10 2 3 38.8969 2.3322 5 11 -2 3 461.907 17.123 5 11 -2 3 481.483 16.505 1 11 -2 3 462.301 16.162 4 -11 -2 -3 415.601 19.887 3 -11 -2 -3 444.656 15.372 2 11 2 3 475.735 15.106 6 11 2 3 470.535 16.910 5 11 2 3 448.536 16.454 4 -11 2 -3 446.807 15.367 6 11 2 3 468.965 16.075 1 -11 2 -3 396.802 19.941 3 -11 2 -3 466.629 15.562 2 12 -2 3 17.1530 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52.2973 2.6535 1 10 4 -5 52.6475 2.4394 6 10 4 -5 48.4904 3.1187 5 -9 -4 5 199.996 9.302 3 9 -4 -5 205.571 8.297 1 9 -4 -5 202.848 7.473 2 9 -4 -5 195.719 8.363 5 -9 4 5 234.065 10.262 3 9 4 -5 196.080 6.961 6 9 4 -5 201.383 8.426 5 9 4 -5 197.850 7.501 2 9 4 -5 201.808 7.502 1 -9 4 5 204.778 7.643 6 9 4 -5 202.413 8.242 4 -9 4 5 211.946 7.768 4 8 -4 -5 24.6148 1.6700 2 8 -4 -5 25.1143 2.1799 1 8 -4 -5 27.5033 2.1723 5 -8 -4 5 26.5657 2.1081 3 8 4 -5 27.2170 2.1555 5 8 4 -5 23.5101 1.6312 2 8 4 -5 22.4130 2.0849 4 -8 4 5 22.5818 2.6425 3 -8 4 5 29.0048 1.9508 4 8 4 -5 25.7066 1.6813 1 8 4 -5 23.1521 1.4795 6 -8 4 5 29.2118 2.0147 6 7 -4 -5 2000.05 68.43 5 -7 -4 5 2003.83 64.62 4 7 -4 -5 1932.38 64.19 2 7 -4 -5 1848.87 64.55 1 -7 -4 5 1926.65 78.89 3 7 4 -5 1904.55 59.87 6 7 4 -5 1901.43 64.22 2 -7 4 5 1965.53 60.52 6 -7 4 5 1859.44 79.61 3 7 4 -5 1937.03 68.49 5 7 4 -5 1987.23 63.89 1 -7 4 5 1926.54 63.98 4 -6 -4 5 383.695 16.230 3 6 -4 -5 394.352 13.899 1 6 -4 -5 382.790 13.411 2 6 -4 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84.9262 6.5055 3 -15 6 10 83.0240 4.6480 4 14 -6 -10 29.0734 2.2440 2 14 -6 -10 29.8429 3.2248 5 -14 -6 10 28.9918 3.3684 4 14 6 -10 24.5346 2.2896 1 -14 6 10 23.1307 3.7874 3 -14 6 10 26.7589 2.5454 4 14 6 -10 26.6524 3.1224 5 -13 -6 10 19.0663 2.9216 4 13 -6 -10 20.9212 2.7277 5 13 -6 -10 16.0453 1.8099 2 -13 6 10 19.6392 3.3690 3 13 6 -10 19.2432 1.9597 1 -13 6 10 17.8061 2.1273 4 13 6 -10 15.1293 2.5255 5 12 -6 -10 32.2202 2.4150 2 12 -6 -10 34.0309 3.2130 5 -12 -6 10 32.6116 3.2759 4 12 6 -10 32.5583 2.4559 1 -12 6 10 24.9319 2.6586 6 -12 6 10 31.3892 3.8904 3 12 6 -10 38.1143 2.5246 2 12 6 -10 33.9875 3.2378 5 -12 6 10 38.3126 2.7920 4 -11 -6 10 66.5662 4.4004 4 11 -6 -10 61.6553 4.2561 5 11 -6 -10 66.5699 3.5709 2 11 6 -10 66.6546 3.5130 1 11 6 -10 70.6041 4.6289 5 -11 6 10 72.0264 4.0013 6 11 6 -10 70.0427 3.6943 2 -11 6 10 62.0629 5.3015 3 -11 6 10 68.3326 3.8344 4 -10 -6 10 207.607 9.208 4 10 -6 -10 217.112 8.400 2 10 -6 -10 209.684 9.162 5 -10 6 10 198.781 8.324 6 -10 6 10 223.220 11.199 3 -10 6 10 210.991 8.470 4 10 6 -10 212.085 8.195 1 10 6 -10 218.024 8.504 2 10 6 -10 215.791 9.582 5 -9 -6 10 33.1198 3.0254 4 9 -6 -10 36.8824 2.9514 5 9 -6 -10 35.5906 2.5558 2 -9 6 10 44.0994 4.0130 3 -9 6 10 39.0158 2.6528 4 9 6 -10 38.6352 3.2573 5 9 6 -10 37.5269 2.6074 2 -9 6 10 38.0813 2.7701 6 9 6 -10 38.0997 2.4982 1 8 -6 -10 41.2339 2.9074 5 -8 -6 10 47.9735 3.5368 4 8 -6 -10 40.2562 2.6698 2 8 6 -10 46.4774 2.6914 1 -8 6 10 43.5957 4.0156 3 8 6 -10 44.2540 2.8663 2 8 6 -10 50.4415 3.7325 5 -8 6 10 41.5452 2.7609 4 7 -6 -10 3.40375 1.59134 5 -7 -6 10 2.06213 1.44953 4 7 -6 -10 1.04871 0.96466 2 -7 6 10 -2.3965 1.3014 6 7 6 -10 2.13023 1.04484 2 -7 6 10 3.48748 1.87578 3 7 6 -10 0.05292 0.84306 1 7 6 -10 1.97805 0.81826 6 7 6 -10 0.98894 1.38044 5 -7 6 10 1.93293 1.04659 4 -6 -6 10 212.591 8.671 4 6 -6 -10 199.096 8.555 5 6 -6 -10 207.751 8.293 2 -6 6 10 212.310 8.237 4 6 6 -10 205.379 8.400 2 -6 6 10 206.455 8.002 6 6 6 -10 223.860 9.406 5 -6 6 10 208.578 10.733 3 6 6 -10 222.332 7.490 6 6 6 -10 213.069 8.031 1 5 -6 -10 1.03116 1.11932 5 -5 -6 10 0.33305 1.10290 4 5 -6 -10 0.61892 0.90753 2 -5 6 10 0.60338 0.97035 6 5 6 -10 0.92011 1.43593 5 -5 6 10 -0.2265 1.5772 3 5 6 -10 1.07029 0.69963 6 -5 6 10 -0.3542 0.9577 4 5 6 -10 0.13354 0.82161 2 5 6 -10 0.44045 0.82484 1 -4 -6 10 222.527 9.040 4 4 -6 -10 231.976 8.936 5 4 -6 -10 234.625 8.897 2 4 6 -10 224.432 8.565 1 -4 6 10 214.915 8.323 6 4 6 -10 233.244 7.963 6 -4 6 10 234.292 11.339 3 4 6 -10 216.957 8.903 2 -4 6 10 228.090 8.739 4 4 6 -10 234.129 9.950 5 3 -6 -10 229.839 8.750 2 3 -6 -10 219.735 8.626 5 -3 -6 10 211.302 8.721 4 -3 6 10 220.024 11.037 3 3 6 -10 216.501 7.804 6 3 6 -10 224.333 8.493 1 -3 6 10 236.644 8.281 6 -3 6 10 220.078 8.583 4 3 6 -10 230.920 8.871 2 3 6 -10 224.133 9.694 5 2 -6 -10 33.7175 2.0419 5 2 -6 -10 26.0006 2.2047 2 -2 -6 10 32.1979 2.4460 4 2 6 -10 30.9603 2.8049 5 -2 6 10 27.8967 2.2160 4 2 6 -10 32.0348 1.8142 3 2 6 -10 33.2637 2.4104 2 2 6 -10 29.2637 1.9523 6 -2 6 10 34.4565 2.2639 6 -2 6 10 31.5586 3.1502 3 2 6 -10 33.5701 2.2837 1 1 -6 -10 21.9626 1.5788 5 1 -6 -10 24.3965 2.0621 2 -1 -6 10 19.3245 1.8764 4 -1 -6 10 19.2171 2.3349 5 1 6 -10 23.6712 1.7109 3 -1 6 10 23.9534 1.9220 6 1 6 -10 21.6142 1.8815 1 -1 6 10 19.8821 1.9353 4 1 6 -10 21.5120 2.0194 2 -1 6 10 19.5262 2.6388 3 0 -6 10 19.0476 2.3295 5 0 -6 10 21.6936 1.9554 4 0 -6 -10 19.1443 1.9168 2 0 -6 -10 18.2319 1.3350 5 0 6 -10 24.9190 2.0260 1 0 6 10 23.9979 2.7480 3 0 6 10 17.0573 1.6399 6 0 6 10 20.1354 1.9290 4 0 6 -10 19.1389 1.6357 3 0 6 -10 18.7602 1.9106 2 1 -6 10 382.814 13.704 4 -1 -6 -10 361.026 13.815 2 1 -6 10 376.283 15.023 5 1 6 10 363.171 17.166 3 -1 6 -10 389.011 16.237 3 1 6 10 389.886 12.853 6 -1 6 -10 380.335 13.842 1 -1 6 -10 389.277 14.066 2 1 6 10 377.487 13.875 4 2 -6 10 81.5231 4.6526 5 -2 -6 -10 83.0439 4.1650 2 2 -6 10 73.8048 3.9669 4 -2 6 -10 81.0989 3.9660 6 2 6 10 85.1957 4.3475 4 2 6 10 92.2068 5.4981 3 -2 6 -10 92.3403 4.6187 3 -2 6 -10 92.9555 4.3750 2 2 6 10 85.5972 3.8178 6 3 -6 10 151.402 7.415 5 3 -6 10 164.987 6.669 4 -3 -6 -10 167.469 6.906 2 -3 6 -10 163.825 6.973 2 -3 6 -10 166.503 6.569 6 3 6 10 170.893 6.281 6 -3 6 -10 173.591 7.957 3 3 6 10 160.371 6.980 4 3 6 10 166.437 8.609 3 4 -6 10 32.4663 2.7993 5 -4 -6 -10 35.2022 2.6036 2 4 -6 10 39.3931 2.5094 4 4 6 10 33.2861 3.1229 3 4 6 10 35.1004 2.7396 4 -4 6 -10 37.3301 2.6457 2 -4 6 -10 30.4325 2.3558 6 4 6 10 30.9635 2.1993 6 -4 6 -10 40.0986 2.9785 3 -5 -6 -10 0.59548 1.08764 2 5 -6 10 1.26421 1.33491 5 5 -6 10 0.59349 1.09265 4 -5 6 -10 1.18976 1.08826 2 5 6 10 1.67358 1.54859 6 -5 6 -10 0.27316 1.28494 3 5 6 10 2.33742 1.23349 4 5 6 10 0.74960 2.20658 3 -5 6 -10 1.14545 1.21808 6 6 -6 10 9.21408 1.88606 5 6 -6 10 11.2681 1.6360 4 -6 -6 -10 10.9885 1.5835 2 6 6 10 9.95307 1.82160 4 6 6 10 9.65644 1.42011 6 -6 6 -10 12.0830 1.7459 6 -6 6 -10 5.62411 1.70741 3 -6 6 -10 10.2629 1.5854 2 6 6 10 7.65700 2.19728 3 7 -6 10 111.796 5.721 5 -7 -6 -10 108.927 5.044 2 7 -6 10 107.982 4.916 4 7 6 10 104.956 4.466 6 -7 6 -10 102.658 6.126 3 -7 6 -10 99.1394 4.9686 6 7 6 10 98.5909 6.2347 3 -7 6 -10 116.045 5.242 2 7 6 10 99.5093 5.3475 4 -8 -6 -10 20.6219 2.0920 2 8 -6 10 15.3368 2.3341 5 8 -6 10 19.1779 1.9851 4 -8 6 -10 20.7405 2.7580 3 8 6 10 21.3679 2.5641 4 8 6 10 12.7939 2.4758 3 -8 6 -10 19.3253 2.1152 2 -8 6 -10 18.7924 2.1707 6 8 6 10 17.3433 1.7235 6 -9 -6 -10 134.670 6.060 2 9 -6 10 135.008 5.962 4 9 -6 10 132.911 6.637 5 9 6 10 130.146 7.619 3 -9 6 -10 134.242 6.103 2 9 6 10 139.537 6.649 4 -9 6 -10 135.117 6.167 6 -9 6 -10 139.802 7.765 3 9 6 10 130.027 5.458 6 10 -6 10 41.3502 3.4428 5 -10 -6 -10 43.1311 3.9787 3 -10 -6 -10 46.5570 3.0559 2 10 -6 10 43.1611 3.0537 4 -10 6 -10 41.2550 4.0243 3 10 6 10 37.3454 2.6379 6 -10 6 -10 37.2008 2.9043 2 10 6 10 39.5769 3.4588 4 11 -6 10 29.5834 2.5849 4 -11 -6 -10 27.3967 2.5187 2 -11 -6 -10 29.6065 3.4937 3 11 -6 10 25.2270 2.9648 5 11 6 10 30.0171 3.2078 4 -11 6 -10 23.3322 2.6488 6 -11 6 -10 22.9384 3.3372 3 -11 6 -10 32.4197 2.6476 2 11 6 10 25.8806 2.2244 6 -12 -6 -10 496.138 21.934 3 12 -6 10 466.642 18.707 5 -12 -6 -10 489.229 17.315 2 -12 6 -10 470.271 17.434 2 -12 6 -10 436.676 21.746 3 12 6 10 493.824 17.277 1 12 6 10 463.032 18.118 4 -12 6 -10 467.407 17.036 6 13 -6 10 -0.2729 1.7791 5 -13 -6 -10 2.81918 1.49714 2 -13 -6 -10 6.06711 2.59312 3 -13 6 -10 3.35732 2.39511 3 13 6 10 -0.2354 1.6451 4 13 6 10 1.41769 1.39196 1 -13 6 -10 -0.8883 1.2076 2 -14 -6 -10 51.2979 4.9117 3 14 -6 10 50.3629 4.1581 5 14 6 10 49.7073 4.2261 4 -14 6 -10 52.3513 5.0293 3 -14 6 -10 44.9950 3.3719 2 14 6 10 50.6148 3.4323 1 15 -6 10 -0.2530 2.0072 5 -15 -6 -10 -1.3456 2.2481 3 15 6 10 0.74149 1.36498 1 -15 6 -10 -4.1090 2.0654 3 15 6 10 -0.3277 1.7664 4 -16 -6 -10 75.9656 6.4628 3 16 -6 10 79.2049 5.2472 5 -16 6 -10 82.9923 6.7422 3 16 6 10 87.5930 4.7736 1 16 6 10 80.6479 5.6621 4 -17 -6 -10 3.71732 2.83342 3 17 -6 10 7.11412 2.62094 5 17 6 10 2.79510 2.33053 4 -17 6 -10 2.13016 2.81025 3 17 6 10 3.77269 1.71216 1 18 -6 10 0.29321 2.12879 5 -18 -6 -10 -3.1727 2.1636 3 18 6 10 -0.2472 1.4632 1 -18 6 -10 0.51980 2.82597 3 18 6 10 0.77390 2.29230 4 -19 -6 -10 2.25057 2.99319 3 19 -6 10 4.28954 2.68065 5 19 6 10 2.04109 2.38182 4 -19 6 -10 5.86297 3.23296 3 19 6 10 1.79662 1.70328 1 20 -6 10 39.7576 4.5236 5 -20 -6 -10 43.2282 5.4460 3 -20 6 -10 41.1047 5.6309 3 20 6 10 42.6118 4.8425 4 20 6 10 50.6845 4.0240 1 22 -7 -10 35.8615 4.6062 5 -22 -7 10 26.8301 4.3466 4 22 7 -10 26.8759 2.8040 1 -22 7 10 26.0893 5.3240 3 22 7 -10 36.9620 4.3531 5 -21 -7 10 32.1376 4.5687 4 21 -7 -10 32.5252 4.2923 5 21 7 -10 30.4785 4.0370 5 21 7 -10 28.8683 2.8124 1 -21 7 10 26.1422 5.1479 3 -20 -7 10 52.5280 5.1471 4 20 -7 -10 45.8230 4.7019 5 20 7 -10 52.1762 3.6172 1 20 7 -10 52.8218 4.8011 5 -20 7 10 48.7940 5.9915 3 -19 -7 10 20.4783 3.7278 4 19 -7 -10 27.2254 3.7594 5 -19 7 10 24.4929 4.6179 3 19 7 -10 28.3887 2.6268 1 19 7 -10 31.2613 3.8126 5 18 -7 -10 10.0207 2.8119 5 -18 -7 10 8.83803 2.83174 4 -18 7 10 9.60789 3.61991 3 18 7 -10 9.78330 2.69102 5 18 7 -10 11.1282 1.9493 1 -17 -7 10 56.3186 5.0071 4 17 -7 -10 63.7001 4.8740 5 17 7 -10 70.0850 5.2228 5 17 7 -10 69.8932 3.9117 1 -17 7 10 66.0668 6.2688 3 16 -7 -10 25.9272 3.4354 5 -16 -7 10 30.5533 3.6774 4 16 7 -10 26.0400 3.3484 5 16 7 -10 23.9440 2.2989 1 -16 7 10 31.2508 4.5137 3 15 -7 -10 149.821 7.689 5 -15 -7 10 141.909 7.710 4 -15 7 10 147.037 9.477 3 15 7 -10 150.642 7.924 5 15 7 -10 153.082 6.433 1 -14 -7 10 -1.0268 1.7448 4 14 -7 -10 0.83448 1.10148 2 14 -7 -10 1.45144 2.18157 5 -14 7 10 -1.4316 2.1968 3 14 7 -10 -0.5182 1.1027 1 14 7 -10 0.83726 1.68525 5 13 -7 -10 23.8462 2.1901 2 13 -7 -10 20.0161 2.9483 5 -13 -7 10 22.2400 3.0318 4 13 7 -10 22.0518 1.9638 1 13 7 -10 19.7239 2.8578 5 -13 7 10 19.8353 3.7348 3 -12 -7 10 436.998 16.920 4 12 -7 -10 436.248 17.219 5 12 -7 -10 438.257 15.870 2 12 7 -10 428.600 15.504 1 -12 7 10 434.887 20.650 3 -12 7 10 437.856 15.633 6 12 7 -10 441.158 16.014 2 12 7 -10 432.119 17.695 5 11 -7 -10 1.65148 1.88932 5 -11 -7 10 5.25728 1.97446 4 11 -7 -10 3.58153 1.31623 2 -11 7 10 6.13800 1.43133 4 11 7 -10 4.96020 1.40330 2 11 7 -10 3.50240 1.14248 1 11 7 -10 5.57888 1.88709 5 -11 7 10 4.55265 1.71783 6 -11 7 10 -0.6385 1.9561 3 10 -7 -10 34.3690 2.6258 2 10 -7 -10 37.0689 3.0415 5 -10 -7 10 41.8348 3.5317 4 -10 7 10 43.2556 4.2291 3 -10 7 10 32.6717 2.5393 4 10 7 -10 37.5943 2.4513 1 10 7 -10 34.0972 3.3170 5 10 7 -10 34.7077 2.6870 2 -10 7 10 34.2549 2.8765 6 9 -7 -10 51.7416 3.5495 5 9 -7 -10 46.6744 3.0996 2 -9 -7 10 49.2907 3.7136 4 9 7 -10 50.9130 3.2462 2 -9 7 10 49.5141 3.3489 6 9 7 -10 56.2991 2.9187 1 -9 7 10 54.1100 3.1824 4 9 7 -10 54.1309 4.1139 5 -9 7 10 52.5740 4.7971 3 8 -7 -10 126.714 5.698 5 -8 -7 10 112.574 5.749 4 8 -7 -10 111.189 5.248 2 -8 7 10 115.900 5.161 4 -8 7 10 113.076 7.245 3 8 7 -10 118.741 4.944 1 -8 7 10 106.121 5.263 6 8 7 -10 114.970 5.424 2 8 7 -10 113.816 6.165 5 7 -7 -10 3.96129 1.56453 5 -7 -7 10 3.22018 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92.2926 5.2527 5 3 7 -10 98.7486 4.3107 1 -3 7 10 91.1984 4.3303 4 -3 7 10 89.5304 5.9715 3 -3 7 10 93.9542 4.2943 6 -2 -7 10 98.3601 4.7140 4 2 -7 -10 96.1100 4.6645 2 2 -7 -10 101.806 4.284 5 -2 7 10 99.4750 6.2158 3 2 7 -10 89.1541 5.2918 5 -2 7 10 99.2339 4.3957 6 2 7 -10 100.695 4.452 1 2 7 -10 97.9408 4.8280 2 -2 7 10 87.6745 4.4572 4 -1 -7 10 978.321 35.507 5 1 -7 -10 920.353 33.009 2 -1 -7 10 998.925 32.855 4 1 -7 -10 1034.28 34.14 5 -1 7 10 948.221 40.976 3 1 7 -10 953.239 33.286 2 -1 7 10 945.348 32.786 4 1 7 -10 960.877 39.599 3 -1 7 10 906.779 30.736 6 1 7 -10 954.849 32.748 1 0 -7 -10 316.191 11.721 2 0 -7 10 318.509 12.853 5 0 -7 10 301.902 11.442 4 0 7 10 292.922 14.585 3 0 7 10 321.337 10.800 6 0 7 10 298.971 11.533 4 0 7 -10 310.704 11.533 1 0 7 -10 308.693 11.887 2 0 7 -10 310.856 13.434 3 1 -7 10 629.289 22.269 4 1 -7 10 624.924 24.327 5 -1 -7 -10 644.112 22.634 2 -1 7 -10 622.634 21.074 6 -1 7 -10 655.353 27.029 3 1 7 10 656.134 28.138 3 1 7 10 629.606 20.929 6 1 7 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54.0272 3.1348 6 4 5 11 52.6276 2.9020 6 -4 5 -11 52.9226 3.5062 3 4 5 11 53.9589 4.0168 3 -4 5 -11 56.3464 3.2103 2 4 5 11 50.5619 3.4437 4 5 -5 11 48.7236 3.6827 5 5 -5 11 46.0252 3.0591 4 -5 -5 -11 44.1144 2.8999 2 5 5 11 47.2201 3.8138 3 5 5 11 49.2300 2.6609 6 -5 5 -11 48.6042 3.0174 2 -5 5 -11 36.6251 2.7569 6 5 5 11 43.8701 3.2168 4 -5 5 -11 41.5675 3.2446 3 6 -5 11 23.2784 2.1450 4 -6 -5 -11 16.8779 2.0184 2 6 -5 11 23.6748 2.5135 5 -6 5 -11 24.8634 2.4826 3 6 5 11 20.0619 2.7135 3 6 5 11 26.5527 2.5816 4 6 5 11 19.0715 1.8483 6 -6 5 -11 22.3478 2.0617 2 -6 5 -11 24.2111 2.3055 6 7 -5 11 8.79654 1.88070 5 7 -5 11 10.5537 1.7733 4 -7 -5 -11 13.3447 1.7971 2 7 5 11 9.05514 1.45477 6 7 5 11 13.7862 2.4543 3 -7 5 -11 9.89148 1.95458 3 7 5 11 12.5665 2.0664 4 -7 5 -11 15.6946 1.8396 2 -7 5 -11 11.4218 1.8886 6 -8 -5 -11 914.128 31.193 2 8 -5 11 917.831 31.013 4 8 -5 11 920.542 33.225 5 -8 5 -11 889.762 29.594 6 -8 5 -11 866.655 38.196 3 -8 5 -11 898.168 31.142 2 8 5 11 934.550 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2.25068 1.10222 1 -11 6 11 0.94563 1.21633 4 -11 6 11 1.89164 1.51373 6 11 6 -11 0.97645 1.54042 5 10 -6 -11 22.1305 2.4709 5 -10 -6 11 17.0468 2.6204 4 10 -6 -11 16.9256 1.9298 2 -10 6 11 15.6701 2.1110 6 -10 6 11 21.4003 3.1698 3 10 6 -11 22.3650 2.7210 5 -10 6 11 21.6453 2.1757 4 10 6 -11 14.7684 1.8299 2 10 6 -11 16.6587 1.7920 1 9 -6 -11 138.637 5.980 2 -9 -6 11 133.402 6.563 4 9 -6 -11 122.003 6.238 5 9 6 -11 136.554 6.925 5 -9 6 11 143.846 6.089 6 9 6 -11 137.184 6.015 2 9 6 -11 139.237 5.791 1 -9 6 11 143.659 6.082 4 -9 6 11 128.673 7.925 3 -8 -6 11 4.80604 1.60162 4 8 -6 -11 4.00438 1.24625 2 8 -6 -11 6.70126 1.59598 5 8 6 -11 2.75910 1.07382 1 -8 6 11 3.39073 1.28962 4 -8 6 11 3.35240 1.36486 6 8 6 -11 6.65082 1.41820 2 -8 6 11 3.52509 1.93649 3 8 6 -11 3.95266 1.60811 5 7 -6 -11 432.881 16.101 5 -7 -6 11 421.504 15.836 4 7 -6 -11 433.045 15.428 2 -7 6 11 404.557 19.323 3 7 6 -11 434.825 16.952 5 7 6 -11 418.089 15.473 2 -7 6 11 419.188 15.369 4 7 6 -11 432.059 15.111 1 -7 6 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19 -7 -14 10.7267 3.0298 5 19 7 -14 7.38299 2.92120 5 -19 7 14 13.6607 4.0145 3 19 7 -14 13.3361 2.3163 1 18 -7 -14 73.1540 5.6242 5 -18 -7 14 74.8606 5.9741 4 18 7 -14 77.3882 6.0244 5 18 7 -14 79.0745 4.6323 1 -18 7 14 77.2265 7.0841 3 17 -7 -14 64.6879 5.1360 5 -17 -7 14 55.5054 5.1684 4 -17 7 14 68.7321 6.3833 3 17 7 -14 62.4873 4.0388 1 17 7 -14 66.1715 5.4183 5 16 -7 -14 29.6273 3.6891 5 -16 -7 14 35.4284 4.1879 4 -16 7 14 34.2558 4.7322 3 16 7 -14 21.8816 3.6926 5 16 7 -14 27.6957 2.7351 1 -15 -7 14 48.7402 4.5938 4 15 -7 -14 48.4551 4.2047 5 -15 7 14 49.6660 5.3836 3 15 7 -14 55.8293 3.6168 1 15 7 -14 52.1794 4.8533 5 14 -7 -14 42.2683 3.8792 5 14 -7 -14 44.2891 3.2410 2 -14 -7 14 36.6550 4.0303 4 14 7 -14 31.7112 2.8307 1 14 7 -14 38.3590 4.1334 5 -14 7 14 44.3592 4.9240 3 13 -7 -14 219.716 9.236 2 13 -7 -14 228.716 10.107 5 -13 -7 14 213.031 10.144 4 13 7 -14 223.063 9.022 1 13 7 -14 215.175 10.771 5 -13 7 14 215.813 12.249 3 -12 -7 14 7.43339 2.39639 4 12 -7 -14 14.6908 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-0.3916 1.9259 4 -9 0 25 56.8795 5.1438 4 9 0 -25 55.0398 4.1229 2 8 0 -25 0.86331 1.57776 2 -8 0 25 -1.3251 2.0149 4 7 0 -25 48.8290 4.1276 2 -7 0 25 44.8311 4.7115 4 -6 0 25 -2.8806 1.9467 4 6 0 -25 -1.7757 1.3840 2 5 0 -25 13.3689 2.5930 2 -5 0 25 12.7554 3.1428 4 -4 0 25 5.19559 2.59987 4 4 0 -25 0.30098 1.59394 2 3 0 -25 0.88398 1.58918 2 -3 0 25 1.53451 2.30867 4 -2 0 25 -3.2602 2.0436 4 2 0 -25 -2.0144 1.3697 2 -1 0 25 2.02115 2.29294 4 1 0 -25 -0.0494 1.6650 2 0 0 25 -3.9534 2.1161 4 0 0 -25 -0.9275 1.7530 2 -1 0 -25 84.5769 5.5458 2 1 0 25 89.9039 6.2247 4 2 0 25 -0.7869 2.1943 4 -2 0 -25 -0.1843 1.8057 2 -3 0 -25 25.0958 3.3469 2 3 0 25 23.2442 3.9113 4 -4 0 -25 0.95289 1.83183 2 4 0 25 -2.5968 2.3363 4 -5 0 -25 -0.1825 1.8806 2 5 0 25 -0.3913 2.5044 4 6 0 25 -1.8116 2.4622 4 -6 0 -25 0.31061 1.83208 2 -11 -1 25 34.7347 4.3578 4 11 -1 -25 41.2548 3.7171 2 11 1 -25 35.2053 3.4609 2 -11 1 25 28.4728 3.9888 4 -10 -1 25 2.30513 2.47285 4 10 -1 -25 6.00822 2.07542 2 10 1 -25 1.15922 1.63965 2 -10 1 25 6.29983 2.65673 4 9 -1 -25 4.91557 1.89766 2 -9 -1 25 0.86006 2.27230 4 -9 1 25 3.51136 2.38398 4 9 1 -25 4.62494 1.96448 2 -8 -1 25 11.2552 2.8015 4 8 -1 -25 9.89517 2.30795 2 8 1 -25 11.3924 2.3650 2 -8 1 25 10.7816 2.8387 4 7 -1 -25 44.4011 3.9503 2 -7 -1 25 33.3744 4.2949 4 7 1 -25 35.7087 3.5762 2 -7 1 25 42.7176 4.4682 4 -6 -1 25 2.99776 2.47553 4 6 -1 -25 1.92529 1.71890 2 -6 1 25 3.82002 2.44170 4 6 1 -25 2.94690 1.79068 2 -5 -1 25 48.3084 4.6730 4 5 -1 -25 46.8018 4.1141 2 -5 1 25 45.1456 4.6611 4 5 1 -25 41.3163 3.9007 2 4 -1 -25 7.36284 2.21797 2 -4 -1 25 7.07675 2.68695 4 -4 1 25 13.9992 3.0259 4 4 1 -25 12.7718 2.4727 2 -3 -1 25 17.0760 3.3126 4 3 -1 -25 13.3123 2.6370 2 3 1 -25 14.3802 2.5778 2 -3 1 25 9.31247 2.77532 4 -2 -1 25 21.2539 3.5475 4 2 -1 -25 17.6182 2.8872 2 2 1 -25 23.8309 3.1105 2 -2 1 25 19.8157 3.4107 4 -1 -1 25 14.9370 3.3465 4 1 -1 -25 9.96037 2.40674 2 -1 1 25 11.0074 2.9284 4 1 1 -25 11.7929 2.4756 2 0 -1 25 5.65345 2.62827 4 0 -1 -25 0.54572 1.86853 2 0 1 -25 1.19770 1.85235 2 0 1 25 4.24154 2.62562 4 -1 -1 -25 3.73290 2.16017 2 1 -1 25 1.31048 2.42620 4 -1 1 -25 3.14797 2.01195 2 1 1 25 5.46297 2.58706 4 2 -1 25 6.44879 2.70963 4 -2 -1 -25 7.21760 2.28545 2 2 1 25 2.07280 2.31614 4 -2 1 -25 4.60633 2.16586 2 -3 -1 -25 19.6397 3.1055 2 3 -1 25 15.7212 3.4242 4 3 1 25 24.1613 4.0158 4 -3 1 -25 25.2288 3.3115 2 4 -1 25 9.23738 2.95890 4 -4 -1 -25 6.73260 2.46194 2 4 1 25 9.67576 3.04537 4 -4 1 -25 6.90571 2.35186 2 -5 -1 -25 21.2330 3.2014 2 5 -1 25 19.1466 3.7209 4 5 1 25 15.1198 3.5778 4 -5 1 -25 18.3296 3.0964 2 -6 -1 -25 18.2549 3.2099 2 6 -1 25 20.4642 3.9204 4 -6 1 -25 21.8995 3.1787 2 6 1 25 21.3336 3.9398 4 -10 -2 25 6.33900 2.79604 4 10 -2 -25 7.46154 2.15439 2 10 2 -25 3.53760 2.48421 1 10 2 -25 1.51652 1.61315 2 -10 2 25 5.36024 2.45702 4 9 -2 -25 1.51550 1.65948 2 -9 -2 25 -1.5424 2.0260 4 -9 2 25 -3.4608 1.7669 4 9 2 -25 -0.5079 1.3922 2 -8 -2 25 1.71896 2.25361 4 8 -2 -25 0.47422 1.67868 2 -8 2 25 0.06844 2.07495 4 8 2 -25 -2.3385 1.2555 2 -7 -2 25 18.9855 3.5812 4 7 -2 -25 11.6906 2.7277 2 -7 2 25 17.0790 3.3380 4 7 2 -25 13.0247 2.6607 2 -6 -2 25 -1.7821 2.2846 4 6 -2 -25 -0.0269 1.6414 2 -6 2 25 -1.7994 1.8379 4 6 2 -25 -0.3894 1.5628 2 5 -2 -25 10.7302 2.5905 2 -5 -2 25 9.35057 2.94180 4 -5 2 25 7.01692 2.57987 4 5 2 -25 8.66052 2.17265 2 4 -2 -25 16.7439 2.8798 2 -4 -2 25 16.9238 3.3995 4 4 2 -25 17.9951 2.8529 2 -4 2 25 15.1910 3.1465 4 3 -2 -25 3.37110 2.03173 2 -3 -2 25 5.08244 2.66459 4 -3 2 25 7.61718 2.73310 4 3 2 -25 9.05399 2.28171 2 -2 -2 25 33.2617 4.2556 4 2 -2 -25 35.3766 3.7426 2 -2 2 25 31.2360 4.1333 4 2 2 -25 32.0367 3.4819 2 1 -2 -25 26.9167 3.5062 2 -1 -2 25 27.4394 3.9618 4 -1 2 25 33.4941 4.1663 4 1 2 -25 29.6162 3.4227 2 0 -2 -25 32.7502 3.7457 2 0 -2 25 35.2284 4.2981 4 0 2 25 38.6072 4.4624 4 0 2 -25 37.0293 3.7651 2 -1 -2 -25 147.085 7.818 2 1 -2 25 153.014 8.461 4 -1 2 -25 140.085 7.576 2 1 2 25 157.641 8.499 4 -2 -2 -25 69.1693 5.0552 2 2 -2 25 69.2525 5.7037 4 -2 2 -25 71.5950 5.0121 2 2 2 25 71.9002 5.8567 4 -3 -2 -25 56.1667 4.5667 2 3 -2 25 48.2000 4.8953 4 -3 2 -25 46.6430 4.2146 2 3 2 25 43.7295 4.9606 4 -4 -2 -25 30.8621 3.7813 2 4 -2 25 28.3278 4.2064 4 -4 2 -25 39.6845 3.9048 2 4 2 25 45.8897 4.8901 4 -5 -2 -25 2.48316 2.19436 2 5 -2 25 4.26911 2.79839 4 5 2 25 6.56052 2.96728 4 -5 2 -25 3.87558 2.05033 2 -10 -3 25 37.5331 4.6553 4 10 -3 -25 41.5664 3.9575 2 10 3 -25 37.0511 4.5682 5 -10 3 25 37.5497 4.3625 4 10 3 -25 38.7544 3.7077 2 -9 -3 25 0.66269 2.39951 4 9 -3 -25 -0.3915 1.6015 2 9 3 -25 -0.9238 2.2170 1 -9 3 25 3.21992 2.34696 4 9 3 -25 1.65178 1.51693 2 9 3 -25 2.72008 2.74476 5 -8 -3 25 9.91656 2.98113 4 8 -3 -25 16.6551 2.8051 2 8 3 -25 11.7713 2.8536 1 -8 3 25 10.1873 2.8927 4 8 3 -25 10.2647 2.4518 2 -7 -3 25 7.27007 2.85903 4 7 -3 -25 10.2552 2.3734 2 7 3 -25 9.98796 2.31720 2 7 3 -25 9.65662 2.73285 1 -7 3 25 13.3951 2.9943 4 6 -3 -25 3.04918 1.96096 2 -6 -3 25 -0.3742 2.4439 4 6 3 -25 -1.1264 1.4218 2 -6 3 25 2.52726 2.22263 4 6 3 -25 -1.0982 2.0391 1 -5 -3 25 -1.1997 2.2901 4 5 -3 -25 2.13647 1.68883 2 -5 3 25 3.15559 2.20708 4 5 3 -25 0.99232 1.68729 2 -4 -3 25 123.821 7.390 4 4 -3 -25 119.703 6.752 2 4 3 -25 117.274 6.623 2 -4 3 25 128.776 7.458 4 -3 -3 25 3.51104 2.41954 4 3 -3 -25 2.67824 1.79641 2 3 3 -25 0.62247 1.67623 2 -3 3 25 -1.3304 2.0080 4 -2 -3 25 8.13461 2.82252 4 2 -3 -25 8.99634 2.30842 2 -2 3 25 6.56332 2.66334 4 2 3 -25 7.36346 2.21122 2 1 -3 -25 6.88863 2.35190 2 -1 -3 25 9.47110 3.21489 4 1 3 -25 12.5175 2.5221 2 -1 3 25 9.81375 3.01773 4 0 -3 -25 2.46085 1.94131 2 0 -3 25 5.14887 2.79196 4 0 3 -25 4.40163 2.03519 2 0 3 25 2.87484 2.33920 4 1 -3 25 8.27402 3.02871 4 -1 -3 -25 4.56653 2.26591 2 -1 3 -25 3.02826 2.04612 2 1 3 25 7.25560 2.85777 4 2 -3 25 -0.9082 2.3473 4 -2 -3 -25 -2.2935 1.8874 2 -2 3 -25 -0.4155 1.6445 2 2 3 25 0.24112 2.21735 4 3 -3 25 -4.1102 2.3364 4 -3 -3 -25 -1.0835 1.8715 2 -3 3 -25 1.80578 1.78188 2 3 3 25 -1.3688 2.3230 4 -4 -3 -25 7.63249 2.50537 2 4 -3 25 10.9906 3.3178 4 -4 3 -25 8.46835 2.41577 2 4 3 25 12.9282 3.1744 4 -5 -3 -25 3.74021 2.31908 2 5 -3 25 -0.5451 2.4916 4 -5 3 -25 2.89273 1.94609 2 5 3 25 5.64100 2.68593 4 -9 -4 25 13.9739 3.3585 4 9 4 -25 17.0662 3.7880 5 -9 4 25 15.6288 3.2111 4 9 4 -25 14.6185 2.6562 2 8 -4 -25 1.16888 1.81207 2 -8 -4 25 -0.3344 2.1803 4 8 4 -25 1.45797 2.26575 1 8 4 -25 3.68357 1.93190 2 8 4 -25 1.66433 2.75744 5 -8 4 25 2.70373 2.18216 4 -7 -4 25 27.1798 3.9476 4 7 -4 -25 22.2228 3.2190 2 7 4 -25 20.9069 3.4839 1 -7 4 25 20.5432 3.5433 4 7 4 -25 18.0294 2.8529 2 7 4 -25 18.8559 3.8656 5 -6 -4 25 -0.1349 2.3590 4 6 -4 -25 -0.4744 1.7618 2 6 4 -25 -1.9535 1.8233 1 -6 4 25 -0.0200 2.1384 4 6 4 -25 1.86658 1.56135 2 -5 -4 25 -2.7209 2.0708 4 5 -4 -25 1.32321 1.86707 2 5 4 -25 0.24275 1.96384 1 -5 4 25 -1.7633 1.7675 4 5 4 -25 2.01938 1.59859 2 -4 -4 25 31.7912 4.2089 4 4 -4 -25 38.6447 4.0051 2 -4 4 25 36.9416 4.2792 4 4 4 -25 30.2422 3.9003 1 4 4 -25 31.4741 3.5365 2 -3 -4 25 19.7711 3.6327 4 3 -4 -25 25.7266 3.4866 2 -3 4 25 26.5248 3.8178 4 3 4 -25 24.3540 3.1624 2 -2 -4 25 64.4336 5.5159 4 2 -4 -25 74.1680 5.1397 2 2 4 -25 62.1305 4.6952 2 -2 4 25 72.7350 5.7463 4 -1 -4 25 -0.8565 2.2603 4 1 -4 -25 3.84975 2.23480 2 1 4 -25 3.01257 1.75804 2 -1 4 25 0.45185 2.32057 4 0 -4 25 168.666 9.035 4 0 -4 -25 179.481 8.815 2 0 4 -25 154.452 8.267 2 0 4 25 180.040 9.261 4 1 -4 25 3.57232 2.64298 4 -1 -4 -25 3.07729 2.06346 2 1 4 25 1.96289 2.31922 4 -1 4 -25 4.49485 2.09029 2 -2 -4 -25 86.3754 5.7866 2 2 -4 25 87.5465 6.4029 4 2 4 25 92.3754 6.4741 4 -2 4 -25 84.1657 5.6698 2 3 -4 25 8.52246 3.13868 4 -3 -4 -25 10.3513 2.7301 2 3 4 25 8.47595 2.89030 4 -3 4 -25 12.0914 2.6250 2 4 -4 25 -1.0887 2.4205 4 -4 4 -25 -1.1744 1.7071 2 4 4 25 1.13289 2.48765 4 7 -5 -25 5.88334 2.25376 2 -7 -5 25 7.60327 2.80397 4 7 5 -25 0.95218 2.41925 1 7 5 -25 7.97305 2.31925 2 7 5 -25 2.72332 3.00626 5 -7 5 25 6.78604 2.75216 4 -6 -5 25 5.37935 2.70816 4 6 -5 -25 2.79571 2.19846 2 6 5 -25 8.36558 2.33729 2 -6 5 25 6.77773 2.57678 4 6 5 -25 6.56470 2.44177 1 6 5 -25 11.2356 3.1535 5 5 -5 -25 9.11638 2.57048 2 -5 -5 25 6.88435 3.00708 4 -5 -5 25 8.12904 2.75662 5 -5 5 25 6.66003 2.53463 4 5 5 -25 6.23406 2.53641 1 5 5 -25 7.76338 2.15539 2 -4 -5 25 1.01393 2.17645 5 -4 -5 25 5.19545 2.57218 4 4 -5 -25 2.39177 2.15425 2 4 5 -25 2.01270 2.16897 1 -4 5 25 -0.2200 1.9857 4 4 5 -25 2.83129 1.81940 2 3 -5 -25 3.63468 2.10019 2 -3 -5 25 2.63155 2.57725 4 3 5 -25 1.61170 1.89333 2 -3 5 25 0.13467 2.07021 4 3 5 -25 1.73019 2.24741 1 2 -5 -25 4.56201 2.24990 2 -2 -5 25 -3.7794 2.3259 4 2 5 -25 2.20454 2.27386 1 -2 5 25 -0.5720 1.9789 4 2 5 -25 -2.0300 1.5776 2 -1 -5 25 -0.1404 2.4773 4 1 -5 -25 -2.9316 1.6547 2 -1 5 25 3.76777 2.33218 4 1 5 -25 3.08052 2.00672 2 0 -5 25 -0.8939 2.2762 4 0 -5 -25 1.27066 2.26362 2 0 5 25 -3.0567 1.9589 4 0 5 -25 -4.2234 1.4310 2 1 -5 25 15.6645 3.5413 4 -1 -5 -25 11.8002 2.8926 2 -1 5 -25 8.20009 2.39941 2 1 5 25 19.2819 3.4502 4 2 -5 25 -0.8579 2.4990 4 -2 -5 -25 3.23458 2.13865 2 2 5 25 4.90096 2.57089 4 -2 5 -25 1.29133 1.97383 2 3 -6 -25 22.9835 3.4402 2 -3 -6 25 20.4325 3.6649 4 -3 -6 25 29.3767 3.8683 5 -3 6 25 19.3021 3.4762 4 3 6 -25 18.9574 3.0103 2 -2 -6 25 16.5487 3.2205 5 2 -6 -25 11.1064 2.7161 2 -2 -6 25 2.96634 2.48432 4 2 6 -25 8.06667 2.24281 2 -2 6 25 12.0331 3.0863 4 8 0 -26 18.7942 2.8836 2 -8 0 26 19.6955 3.6669 4 -7 0 26 -2.7699 2.0617 4 7 0 -26 -0.6092 1.4799 2 6 0 -26 17.3050 2.8500 2 -6 0 26 26.1773 3.8367 4 -5 0 26 -2.0528 1.9642 4 5 0 -26 -1.5487 1.4945 2 4 0 -26 40.1759 3.9114 2 -4 0 26 45.2300 4.8048 4 -3 0 26 2.72876 2.54933 4 3 0 -26 2.15388 1.77274 2 2 0 -26 24.2236 3.2710 2 -2 0 26 21.7532 3.7090 4 -1 0 26 5.15995 2.84081 4 1 0 -26 3.70301 1.95677 2 0 0 26 7.85023 2.97839 4 0 0 -26 9.90160 2.47448 2 1 0 26 -0.1597 2.5985 4 -1 0 -26 -0.1467 1.9050 2 2 0 26 7.04657 2.98917 4 -2 0 -26 2.53997 2.11359 2 7 -1 -26 16.8892 2.8088 2 -7 -1 26 17.5902 3.5334 4 -7 1 26 17.1996 3.3659 4 7 1 -26 20.5143 2.9353 2 6 -1 -26 35.1776 3.7871 2 -6 -1 26 32.7965 4.3233 4 -6 1 26 34.9137 4.3053 4 6 1 -26 40.1420 3.8132 2 5 -1 -26 3.89377 1.88956 2 -5 -1 26 5.57046 2.69687 4 5 1 -26 2.12723 1.85043 2 -5 1 26 1.89421 2.40185 4 -4 -1 26 18.6384 3.5437 4 4 -1 -26 23.2151 3.2240 2 -4 1 26 27.7980 3.9645 4 4 1 -26 14.7896 2.6986 2 -3 -1 26 8.18419 2.97159 4 3 -1 -26 8.12633 2.34312 2 3 1 -26 5.88971 2.10224 2 -3 1 26 5.81586 2.81764 4 -2 -1 26 42.4449 4.7607 4 2 -1 -26 41.8023 4.0728 2 2 1 -26 34.8208 3.7400 2 -2 1 26 43.1616 4.6421 4 -1 -1 26 2.46375 2.51444 4 1 -1 -26 -0.9441 1.4860 2 -1 1 26 4.18878 2.59740 4 1 1 -26 -0.9131 1.5792 2 0 -1 -26 102.462 6.178 2 0 -1 26 104.692 7.117 4 0 1 -26 97.9983 6.1487 2 0 1 26 97.5153 6.8999 4 -1 -1 -26 8.95082 2.54725 2 1 -1 26 6.32451 2.97357 4 1 1 26 7.91035 2.97982 4 -1 1 -26 3.54511 2.10094 2 2 -1 26 165.410 8.899 4 -2 -1 -26 147.912 7.975 2 -2 1 -26 135.459 7.700 2 2 1 26 158.126 8.891 4 7 -2 -26 0.17464 1.78850 2 -7 -2 26 -2.9373 2.2097 4 -7 2 26 0.49106 2.29817 4 7 2 -26 -2.3828 1.5009 2 -6 -2 26 7.89978 2.91512 4 6 -2 -26 4.70957 2.10746 2 6 2 -26 6.14217 2.15193 2 -6 2 26 1.16571 2.12371 4 5 -2 -26 1.15688 1.85655 2 -5 -2 26 3.95048 2.63451 4 -5 2 26 2.35399 2.30885 4 5 2 -26 5.53717 2.08013 2 4 -2 -26 0.63759 1.80480 2 -4 -2 26 1.44311 2.43048 4 4 2 -26 0.73888 1.79964 2 -4 2 26 0.86045 2.17857 4 -3 -2 26 1.31065 2.48093 4 3 -2 -26 4.64072 2.14455 2 -3 2 26 -0.3704 2.0845 4 3 2 -26 -0.0507 1.7266 2 2 -2 -26 4.08775 2.02670 2 -2 -2 26 -0.1836 2.5750 4 -2 2 26 1.97390 2.28240 4 2 2 -26 2.47823 1.88622 2 1 -2 -26 1.50883 2.00505 2 -1 -2 26 0.67768 2.40454 4 1 2 -26 -3.0122 1.4136 2 -1 2 26 -1.0413 2.0398 4 0 -2 -26 0.15189 1.75594 2 0 -2 26 2.87461 2.71464 4 0 2 -26 0.80332 1.91977 2 0 2 26 3.74397 2.55035 4 -1 -2 -26 8.30731 2.64538 2 1 -2 26 4.88634 2.80131 4 1 2 26 8.30463 2.90465 4 -1 2 -26 4.36936 2.17496 2 2 -2 26 11.6479 3.1605 4 -2 -2 -26 9.05996 2.83017 2 -2 2 -26 12.1907 2.8070 2 2 2 26 7.90673 3.09274 4 -5 -3 26 28.8387 4.2048 4 5 -3 -26 26.4768 3.5054 2 -5 3 26 40.6386 4.5452 4 5 3 -26 31.5355 3.5363 2 -4 -3 26 14.1081 3.3336 4 4 -3 -26 14.2934 2.7668 2 4 3 -26 21.6752 3.1600 2 -4 3 26 18.1657 3.4843 4 3 -3 -26 21.3272 3.2577 2 -3 -3 26 24.7668 4.0467 4 -3 3 26 27.4086 4.0894 4 3 3 -26 20.2313 3.0276 2 -2 -3 26 11.4363 3.1720 4 2 -3 -26 11.4003 2.6642 2 -2 3 26 6.02867 2.77993 4 2 3 -26 12.7211 2.5905 2 -1 -3 26 9.15645 3.14985 4 1 -3 -26 9.43732 2.57472 2 1 3 -26 9.13607 2.29911 2 -1 3 26 9.17210 2.75111 4 0 -3 -26 0.88806 1.93873 2 0 -3 26 -2.0016 2.4142 4 0 3 -26 0.33559 1.69157 2 0 3 26 0.73986 2.23235 4 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 8336 _shelx_res_checksum 51555 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S S1A 0.19690(2) 0.84332(4) 0.20932(2) 0.02061(10) Uani d 1 . . S S2A 0.20039(2) 0.68776(4) 0.23136(2) 0.02119(10) Uani d 1 . . F F1A 0.23377(7) 0.89398(14) 0.02002(7) 0.0434(4) Uani d 1 . . F F2A 0.30695(9) 1.01596(12) 0.00909(7) 0.0431(4) Uani d 1 . . F F3A 0.34531(7) 0.86410(11) 0.03116(7) 0.0357(3) Uani d 1 . . F F4A 0.0781(2) 0.8272(5) 0.36999(16) 0.0461(11) Uani d 0.538(10) A 1 F F5A 0.0872(3) 0.8762(5) 0.4716(3) 0.0753(15) Uani d 0.538(10) A 1 F F6A 0.1246(3) 0.7287(3) 0.4482(4) 0.0715(16) Uani d 0.538(10) A 1 F F4A' 0.0882(3) 0.7822(7) 0.3719(2) 0.0701(17) Uani d 0.462(10) A 2 F F5A' 0.1213(3) 0.7535(4) 0.4753(3) 0.0546(14) Uani d 0.462(10) A 2 F F6A' 0.0761(3) 0.8950(3) 0.4463(4) 0.0617(14) Uani d 0.462(10) A 2 F F7A 0.42433(8) 0.74860(13) 0.45323(7) 0.0437(4) Uani d 1 . . F F8A 0.39524(10) 0.59029(12) 0.45287(8) 0.0501(4) Uani d 1 . . F F9A 0.31648(7) 0.70381(10) 0.42694(6) 0.0302(3) Uani d 1 . . F F10A 0.1024(3) 0.6932(5) -0.07119(14) 0.0464(13) Uani d 0.509(7) B 1 F F11A 0.0700(2) 0.6129(5) 0.0155(3) 0.0885(17) Uani d 0.509(7) B 1 F F12A 0.09429(19) 0.7685(3) 0.0215(2) 0.0633(13) Uani d 0.509(7) B 1 F F10C 0.1026(3) 0.7185(5) -0.06545(18) 0.0508(14) Uani d 0.491(7) B 2 F F11C 0.0893(2) 0.5786(3) -0.0144(2) 0.0672(13) Uani d 0.491(7) B 2 F F12C 0.0773(2) 0.7136(6) 0.0395(2) 0.0849(16) Uani d 0.491(7) B 2 O O1A 0.25566(9) 1.02169(12) 0.13452(8) 0.0315(3) Uani d 1 . . O O2A 0.22941(8) 0.89280(12) 0.47115(7) 0.0281(3) Uani d 1 . . O O3A 0.45890(9) 0.68634(17) 0.33375(9) 0.0423(4) Uani d 1 . . O O4A 0.23430(10) 0.64932(16) -0.02549(8) 0.0431(4) Uani d 1 . . N N1A 0.33815(9) 0.89887(13) 0.16183(8) 0.0227(3) Uani d 1 . . H H1AN 0.3731(14) 0.862(2) 0.1483(13) 0.027 Uiso d 1 . . N N2A 0.20760(9) 0.87028(14) 0.35637(9) 0.0234(3) Uani d 1 . . H H2AN 0.1753(15) 0.854(2) 0.3262(14) 0.028 Uiso d 1 . . N N3A 0.34280(9) 0.64515(13) 0.30362(8) 0.0226(3) Uani d 1 . . H H3AN 0.3053(15) 0.633(2) 0.3209(13) 0.027 Uiso d 1 . . N N4A 0.20769(10) 0.66134(15) 0.08449(9) 0.0276(4) Uani d 1 . . H H4AN 0.1734(16) 0.673(2) 0.1056(15) 0.033 Uiso d 1 . . C C1A 0.27294(10) 0.88575(14) 0.26082(9) 0.0199(3) Uani d 1 . . C C2A 0.33560(10) 0.90799(15) 0.23293(10) 0.0216(4) Uani d 1 . . C C3A 0.39579(11) 0.93739(16) 0.27373(11) 0.0269(4) Uani d 1 . . H H3A 0.4382 0.9522 0.2545 0.032 Uiso calc 1 . . C C4A 0.39344(11) 0.94497(17) 0.34279(11) 0.0281(4) Uani d 1 . . H H4A 0.4348 0.9640 0.3706 0.034 Uiso calc 1 . . C C5A 0.33191(11) 0.92536(15) 0.37207(10) 0.0247(4) Uani d 1 . . H H5A 0.3309 0.9318 0.4194 0.030 Uiso calc 1 . . C C6A 0.27135(10) 0.89603(14) 0.33090(10) 0.0207(4) Uani d 1 . . C C7A 0.29602(10) 0.95652(16) 0.11896(10) 0.0241(4) Uani d 1 . . C C8A 0.29648(11) 0.93193(18) 0.04348(11) 0.0285(4) Uani d 1 . . C C9A 0.19261(11) 0.86697(15) 0.42072(10) 0.0244(4) Uani d 1 . . C C10A 0.11892(12) 0.82341(16) 0.42756(9) 0.0365(5) Uani d 1 . . C C11A 0.27654(10) 0.65281(14) 0.19298(10) 0.0206(4) Uani d 1 . . C C12A 0.34090(10) 0.63600(14) 0.23269(10) 0.0207(4) Uani d 1 . . C C13A 0.40107(11) 0.61034(16) 0.20217(10) 0.0248(4) Uani d 1 . . H H13A 0.4444 0.5968 0.2287 0.030 Uiso calc 1 . . C C14A 0.39672(12) 0.60491(16) 0.13246(11) 0.0279(4) Uani d 1 . . H H14A 0.4381 0.5891 0.1118 0.033 Uiso calc 1 . . C C15A 0.33420(12) 0.62171(16) 0.09191(11) 0.0277(4) Uani d 1 . . H H15A 0.3328 0.6177 0.0443 0.033 Uiso calc 1 . . C C16A 0.27341(11) 0.64465(15) 0.12229(10) 0.0232(4) Uani d 1 . . C C17A 0.39951(11) 0.67082(16) 0.34650(10) 0.0250(4) Uani d 1 . . C C18A 0.38331(12) 0.67836(17) 0.42094(11) 0.0288(4) Uani d 1 . . C C19A 0.19369(13) 0.66172(19) 0.01649(11) 0.0354(5) Uani d 1 . . C C20A 0.11558(16) 0.6769(2) -0.00550(10) 0.0597(8) Uani d 1 . . S S1B 0.76647(2) 0.76045(4) 0.08659(2) 0.01966(10) Uani d 1 . . S S2B 0.76118(2) 0.85065(3) 0.17168(2) 0.01906(10) Uani d 1 . . F F1B 0.57541(7) 0.59534(12) 0.09799(9) 0.0438(4) Uani d 1 . . F F2B 0.57993(9) 0.44061(15) 0.06322(10) 0.0607(5) Uani d 1 . . F F3B 0.55214(8) 0.47312(16) 0.16212(10) 0.0610(5) Uani d 1 . . F F4B 0.94973(17) 0.9556(3) 0.0933(2) 0.0350(8) Uani d 0.658(7) C 1 F F5B 0.9957(2) 0.9478(2) 0.19691(12) 0.0541(9) Uani d 0.658(7) C 1 F F6B 1.06209(11) 0.9342(2) 0.1184(2) 0.0579(10) Uani d 0.658(7) C 1 F F4B' 0.9405(3) 0.9559(5) 0.1081(4) 0.0391(18) Uani d 0.342(7) C 2 F F5B' 1.0320(4) 0.9589(4) 0.1824(3) 0.0731(18) Uani d 0.342(7) C 2 F F6B' 1.0413(4) 0.9165(4) 0.0809(4) 0.0782(18) Uani d 0.342(7) C 2 F F7B 0.95251(7) 0.75811(11) 0.28940(7) 0.0338(3) Uani d 1 . . F F8B 0.94940(8) 0.70254(12) 0.39064(7) 0.0394(3) Uani d 1 . . F F9B 0.98062(7) 0.60249(12) 0.31369(8) 0.0405(3) Uani d 1 . . F F10B 0.57446(7) 0.96551(14) 0.05725(8) 0.0468(4) Uani d 1 . . F F11B 0.46691(7) 0.97928(10) 0.07994(7) 0.0337(3) Uani d 1 . . F F12B 0.49804(7) 0.85087(12) 0.02331(7) 0.0392(3) Uani d 1 . . O O1B 0.68797(8) 0.43192(12) 0.18963(8) 0.0310(3) Uani d 1 . . O O2B 1.03946(8) 0.74409(13) 0.16381(10) 0.0368(4) Uani d 1 . . O O3B 0.84306(9) 0.55663(12) 0.32275(10) 0.0395(4) Uani d 1 . . O O4B 0.48416(8) 0.81527(13) 0.16359(8) 0.0315(3) Uani d 1 . . N N1B 0.71462(9) 0.55321(14) 0.11416(9) 0.0241(3) Uani d 1 . . H H1BN 0.6955(14) 0.587(2) 0.0841(14) 0.029 Uiso d 1 . . N N2B 0.92272(9) 0.76337(13) 0.12265(9) 0.0233(3) Uani d 1 . . H H2BN 0.8947(15) 0.808(2) 0.1056(13) 0.028 Uiso d 1 . . N N3B 0.81672(9) 0.71875(14) 0.28596(9) 0.0236(3) Uani d 1 . . H H3BN 0.8331(15) 0.772(2) 0.2790(13) 0.028 Uiso d 1 . . N N4B 0.60340(9) 0.84012(13) 0.15931(9) 0.0225(3) Uani d 1 . . H H4BN 0.6307(14) 0.880(2) 0.1408(13) 0.027 Uiso d 1 . . C C1B 0.81979(10) 0.65657(14) 0.11839(9) 0.0196(3) Uani d 1 . . C C2B 0.78839(10) 0.56231(15) 0.12953(9) 0.0205(4) Uani d 1 . . C C3B 0.82932(11) 0.47958(15) 0.15394(10) 0.0244(4) Uani d 1 . . H H3B 0.8080 0.4158 0.1612 0.029 Uiso calc 1 . . C C4B 0.90147(11) 0.49212(16) 0.16734(11) 0.0278(4) Uani d 1 . . H H4B 0.9295 0.4360 0.1840 0.033 Uiso calc 1 . . C C5B 0.93418(11) 0.58450(16) 0.15708(11) 0.0263(4) Uani d 1 . . H H5B 0.9838 0.5914 0.1669 0.032 Uiso calc 1 . . C C6B 0.89356(10) 0.66657(15) 0.13236(10) 0.0216(4) Uani d 1 . . C C7B 0.67175(11) 0.49148(15) 0.14464(10) 0.0230(4) Uani d 1 . . C C8B 0.59362(12) 0.49961(18) 0.11635(13) 0.0336(5) Uani d 1 . . C C9B 0.98979(10) 0.79415(16) 0.14079(10) 0.0258(4) Uani d 1 . . C C10B 0.99935(9) 0.90797(19) 0.13293(11) 0.0434(6) Uani d 1 . . C C11B 0.70913(10) 0.77559(14) 0.22181(10) 0.0202(3) Uani d 1 . . C C12B 0.74232(10) 0.71432(15) 0.27340(10) 0.0220(4) Uani d 1 . . C C13B 0.70246(12) 0.65474(16) 0.31323(11) 0.0279(4) Uani d 1 . . H H13B 0.7249 0.6118 0.3473 0.033 Uiso calc 1 . . C C14B 0.62966(12) 0.65928(17) 0.30223(11) 0.0293(4) Uani d 1 . . H H14B 0.6024 0.6191 0.3295 0.035 Uiso calc 1 . . C C15B 0.59506(11) 0.72048(16) 0.25274(10) 0.0254(4) Uani d 1 . . H H15B 0.5450 0.7229 0.2466 0.030 Uiso calc 1 . . C C16B 0.63503(10) 0.77851(14) 0.21210(10) 0.0209(4) Uani d 1 . . C C17B 0.85908(11) 0.64340(16) 0.31062(10) 0.0255(4) Uani d 1 . . C C18B 0.93663(12) 0.67737(17) 0.32606(11) 0.0287(4) Uani d 1 . . C C19B 0.53419(10) 0.85090(15) 0.13889(10) 0.0225(4) Uani d 1 . . C C20B 0.51895(11) 0.91349(18) 0.07366(10) 0.0273(4) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1A 0.0177(2) 0.0242(2) 0.0198(2) 0.00157(16) 0.00127(16) -0.00039(16) S2A 0.0180(2) 0.0237(2) 0.0220(2) -0.00232(17) 0.00287(16) -0.00006(17) F1A 0.0276(7) 0.0669(10) 0.0350(7) -0.0050(7) -0.0001(6) -0.0083(7) F2A 0.0544(9) 0.0457(8) 0.0314(7) 0.0047(7) 0.0155(6) 0.0133(6) F3A 0.0334(7) 0.0455(8) 0.0289(7) 0.0092(6) 0.0060(5) -0.0061(6) F4A 0.0219(14) 0.077(3) 0.0389(16) -0.0043(16) 0.0008(11) 0.0146(15) F5A 0.059(2) 0.121(3) 0.053(3) -0.016(2) 0.038(2) -0.023(2) F6A 0.055(2) 0.068(2) 0.088(3) -0.0292(19) -0.010(2) 0.033(2) F4A' 0.039(2) 0.130(4) 0.042(2) -0.039(3) 0.0065(17) -0.018(2) F5A' 0.0361(19) 0.066(3) 0.059(3) -0.0242(19) -0.0043(19) 0.023(2) F6A' 0.040(2) 0.082(3) 0.068(3) 0.0201(19) 0.034(2) 0.032(2) F7A 0.0360(8) 0.0631(10) 0.0304(7) -0.0060(7) -0.0045(6) -0.0148(7) F8A 0.0771(12) 0.0432(8) 0.0305(7) 0.0261(8) 0.0079(7) 0.0101(6) F9A 0.0316(7) 0.0339(7) 0.0260(6) 0.0009(5) 0.0081(5) -0.0031(5) F10A 0.062(2) 0.047(3) 0.0267(17) 0.0325(18) -0.0101(15) -0.0094(14) F11A 0.046(2) 0.140(4) 0.075(3) -0.026(2) -0.013(2) 0.050(3) F12A 0.0270(17) 0.126(3) 0.038(2) 0.0045(19) 0.0092(14) -0.022(2) F10C 0.063(3) 0.054(3) 0.0327(19) 0.024(2) -0.0083(17) -0.0093(17) F11C 0.035(2) 0.129(3) 0.036(2) -0.027(2) -0.0018(15) 0.019(2) F12C 0.038(2) 0.180(4) 0.036(2) 0.019(3) 0.0059(15) -0.018(3) O1A 0.0343(8) 0.0299(8) 0.0311(8) 0.0105(6) 0.0074(6) 0.0030(6) O2A 0.0347(8) 0.0295(7) 0.0200(7) -0.0013(6) 0.0024(6) -0.0015(6) O3A 0.0231(8) 0.0704(13) 0.0340(9) -0.0090(8) 0.0051(7) -0.0121(8) O4A 0.0459(10) 0.0608(12) 0.0224(8) -0.0016(9) 0.0026(7) -0.0057(8) N1A 0.0203(8) 0.0262(8) 0.0224(8) 0.0025(6) 0.0057(6) 0.0005(6) N2A 0.0193(8) 0.0322(9) 0.0189(8) -0.0009(7) 0.0025(6) -0.0024(6) N3A 0.0197(8) 0.0282(8) 0.0202(8) -0.0007(6) 0.0039(6) 0.0012(6) N4A 0.0281(9) 0.0331(9) 0.0211(8) -0.0005(7) 0.0009(7) -0.0019(7) C1A 0.0186(8) 0.0195(8) 0.0216(9) 0.0013(7) 0.0011(7) -0.0006(7) C2A 0.0217(9) 0.0206(8) 0.0229(9) 0.0012(7) 0.0047(7) 0.0014(7) C3A 0.0206(9) 0.0299(10) 0.0303(10) -0.0044(8) 0.0032(8) 0.0019(8) C4A 0.0244(10) 0.0294(10) 0.0295(10) -0.0065(8) -0.0026(8) 0.0001(8) C5A 0.0270(10) 0.0229(9) 0.0239(9) -0.0024(7) 0.0009(7) -0.0012(7) C6A 0.0200(8) 0.0195(8) 0.0229(9) 0.0013(7) 0.0032(7) 0.0002(7) C7A 0.0218(9) 0.0258(9) 0.0254(9) 0.0000(7) 0.0061(7) 0.0022(7) C8A 0.0238(10) 0.0366(11) 0.0256(10) 0.0020(8) 0.0053(8) 0.0024(8) C9A 0.0251(9) 0.0268(9) 0.0219(9) 0.0027(8) 0.0050(7) -0.0005(7) C10A 0.0268(11) 0.0573(14) 0.0261(10) -0.0036(10) 0.0061(8) 0.0018(10) C11A 0.0204(9) 0.0192(8) 0.0226(9) -0.0012(7) 0.0047(7) -0.0001(7) C12A 0.0216(9) 0.0194(8) 0.0216(9) -0.0018(7) 0.0045(7) 0.0002(7) C13A 0.0225(9) 0.0254(9) 0.0269(10) 0.0018(7) 0.0048(7) -0.0004(8) C14A 0.0277(10) 0.0277(10) 0.0299(10) 0.0014(8) 0.0106(8) -0.0025(8) C15A 0.0342(11) 0.0273(10) 0.0226(9) 0.0002(8) 0.0074(8) -0.0028(8) C16A 0.0268(10) 0.0200(9) 0.0225(9) -0.0023(7) 0.0009(7) -0.0020(7) C17A 0.0225(9) 0.0294(10) 0.0230(9) 0.0024(8) 0.0015(7) -0.0011(8) C18A 0.0306(11) 0.0309(10) 0.0244(10) 0.0058(8) -0.0001(8) -0.0005(8) C19A 0.0388(13) 0.0433(13) 0.0231(10) -0.0036(10) -0.0019(9) -0.0022(9) C20A 0.0391(14) 0.112(3) 0.0264(12) -0.0073(16) -0.0034(10) -0.0018(14) S1B 0.0197(2) 0.0210(2) 0.0182(2) 0.00084(16) 0.00150(16) 0.00107(16) S2B 0.0181(2) 0.0179(2) 0.0214(2) -0.00131(16) 0.00369(16) -0.00046(16) F1B 0.0259(7) 0.0403(8) 0.0630(10) 0.0011(6) -0.0056(6) 0.0145(7) F2B 0.0470(10) 0.0589(11) 0.0699(12) -0.0105(8) -0.0240(9) -0.0159(9) F3B 0.0246(7) 0.0814(13) 0.0776(13) -0.0024(8) 0.0084(7) 0.0411(10) F4B 0.0316(13) 0.0272(13) 0.0443(17) -0.0061(10) -0.0050(13) 0.0079(11) F5B 0.070(2) 0.0371(13) 0.0536(15) -0.0191(14) -0.0006(13) -0.0121(11) F6B 0.0247(12) 0.0452(15) 0.101(3) -0.0127(10) -0.0059(13) 0.0268(16) F4B' 0.037(3) 0.031(3) 0.050(3) -0.001(2) 0.008(2) -0.002(2) F5B' 0.053(3) 0.038(2) 0.118(4) -0.013(2) -0.037(3) -0.012(3) F6B' 0.047(3) 0.061(3) 0.130(4) -0.016(2) 0.022(3) 0.027(3) F7B 0.0260(6) 0.0369(7) 0.0373(7) -0.0034(5) -0.0021(5) 0.0104(6) F8B 0.0378(8) 0.0522(9) 0.0262(7) -0.0071(6) -0.0062(6) 0.0001(6) F9B 0.0301(7) 0.0411(8) 0.0490(8) 0.0125(6) -0.0025(6) 0.0035(6) F10B 0.0280(7) 0.0736(11) 0.0374(8) -0.0135(7) -0.0031(6) 0.0275(7) F11B 0.0342(7) 0.0328(7) 0.0328(7) 0.0054(5) -0.0027(5) 0.0034(5) F12B 0.0325(7) 0.0570(9) 0.0267(7) 0.0070(6) -0.0026(5) -0.0121(6) O1B 0.0273(7) 0.0326(8) 0.0331(8) -0.0003(6) 0.0036(6) 0.0113(6) O2B 0.0211(7) 0.0346(8) 0.0536(11) -0.0019(6) -0.0017(7) 0.0048(7) O3B 0.0365(9) 0.0232(7) 0.0579(11) 0.0013(7) 0.0001(8) 0.0053(7) O4B 0.0203(7) 0.0356(8) 0.0397(9) 0.0018(6) 0.0084(6) 0.0103(7) N1B 0.0204(8) 0.0258(8) 0.0251(8) -0.0017(6) -0.0029(6) 0.0059(7) N2B 0.0191(8) 0.0209(8) 0.0298(9) -0.0005(6) 0.0020(6) -0.0013(6) N3B 0.0229(8) 0.0220(8) 0.0254(8) -0.0011(7) 0.0007(6) 0.0030(6) N4B 0.0185(7) 0.0263(8) 0.0230(8) -0.0038(6) 0.0032(6) 0.0035(6) C1B 0.0189(8) 0.0208(8) 0.0189(8) 0.0023(7) 0.0013(7) -0.0005(6) C2B 0.0201(9) 0.0227(9) 0.0187(8) 0.0000(7) 0.0013(7) -0.0005(7) C3B 0.0243(9) 0.0207(9) 0.0278(10) 0.0012(7) 0.0009(8) 0.0008(7) C4B 0.0251(10) 0.0232(9) 0.0346(11) 0.0049(8) 0.0009(8) 0.0005(8) C5B 0.0200(9) 0.0259(10) 0.0328(10) 0.0029(7) 0.0013(8) -0.0038(8) C6B 0.0208(9) 0.0221(9) 0.0223(9) -0.0004(7) 0.0032(7) -0.0027(7) C7B 0.0233(9) 0.0213(9) 0.0242(9) -0.0017(7) 0.0013(7) -0.0011(7) C8B 0.0247(10) 0.0338(11) 0.0412(12) -0.0069(9) -0.0017(9) 0.0102(9) C9B 0.0209(9) 0.0278(10) 0.0287(10) -0.0023(8) 0.0030(7) -0.0029(8) C10B 0.0256(11) 0.0307(11) 0.0716(17) -0.0067(9) -0.0053(11) 0.0020(11) C11B 0.0208(9) 0.0187(8) 0.0216(9) -0.0025(7) 0.0043(7) -0.0017(7) C12B 0.0224(9) 0.0213(9) 0.0223(9) -0.0009(7) 0.0024(7) -0.0018(7) C13B 0.0310(11) 0.0278(10) 0.0251(10) -0.0004(8) 0.0039(8) 0.0059(8) C14B 0.0297(11) 0.0310(10) 0.0285(10) -0.0056(8) 0.0091(8) 0.0057(8) C15B 0.0228(9) 0.0277(10) 0.0264(10) -0.0037(8) 0.0058(7) -0.0006(8) C16B 0.0214(9) 0.0207(8) 0.0208(9) -0.0012(7) 0.0029(7) -0.0018(7) C17B 0.0269(10) 0.0242(9) 0.0249(9) 0.0012(8) 0.0000(8) -0.0016(7) C18B 0.0283(10) 0.0293(10) 0.0273(10) 0.0023(8) -0.0033(8) 0.0039(8) C19B 0.0209(9) 0.0223(9) 0.0244(9) 0.0003(7) 0.0024(7) -0.0023(7) C20B 0.0197(9) 0.0377(11) 0.0244(10) -0.0023(8) 0.0011(7) 0.0009(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' S S 0.1246 0.1234 '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 C1A S1A S2A 100.33(6) C11A S2A S1A 99.91(6) C7A N1A C2A 120.29(17) C7A N1A H1AN 122.0(17) C2A N1A H1AN 116.9(17) C9A N2A C6A 129.10(18) C9A N2A H2AN 117.4(18) C6A N2A H2AN 113.5(18) C17A N3A C12A 126.14(17) C17A N3A H3AN 116.5(18) C12A N3A H3AN 117.3(18) C19A N4A C16A 127.4(2) C19A N4A H4AN 115(2) C16A N4A H4AN 117(2) C2A C1A C6A 118.86(17) C2A C1A S1A 120.89(15) C6A C1A S1A 120.25(14) C3A C2A C1A 120.71(18) C3A C2A N1A 119.54(18) C1A C2A N1A 119.74(17) C4A C3A C2A 119.44(19) C4A C3A H3A 120.3 C2A C3A H3A 120.3 C3A C4A C5A 121.44(19) C3A C4A H4A 119.3 C5A C4A H4A 119.3 C4A C5A C6A 119.01(19) C4A C5A H5A 120.5 C6A C5A H5A 120.5 C5A C6A N2A 122.99(18) C5A C6A C1A 120.50(18) N2A C6A C1A 116.43(17) O1A C7A N1A 125.97(19) O1A C7A C8A 117.83(19) N1A C7A C8A 116.09(18) F2A C8A F3A 108.47(17) F2A C8A F1A 107.90(18) F3A C8A F1A 107.61(19) F2A C8A C7A 110.34(19) F3A C8A C7A 113.38(17) F1A C8A C7A 108.97(17) O2A C9A N2A 128.4(2) O2A C9A C10A 119.01(17) N2A C9A C10A 112.60(17) F6A C10A F5A 108.6(3) F6A C10A F4A 109.3(3) F5A C10A F4A 107.0(3) F4A' C10A F5A' 107.5(3) F4A' C10A F6A' 107.3(3) F5A' C10A F6A' 105.5(3) F6A C10A C9A 109.6(3) F5A C10A C9A 110.5(3) F4A' C10A C9A 114.1(3) F4A C10A C9A 111.7(2) F5A' C10A C9A 111.1(3) F6A' C10A C9A 110.9(3) C12A C11A C16A 119.68(17) C12A C11A S2A 120.17(15) C16A C11A S2A 120.13(15) C13A C12A C11A 119.99(18) C13A C12A N3A 121.37(18) C11A C12A N3A 118.64(17) C14A C13A C12A 119.02(19) C14A C13A H13A 120.5 C12A C13A H13A 120.5 C15A C14A C13A 122.35(19) C15A C14A H14A 118.8 C13A C14A H14A 118.8 C14A C15A C16A 118.84(19) C14A C15A H15A 120.6 C16A C15A H15A 120.6 C15A C16A N4A 122.16(18) C15A C16A C11A 120.08(19) N4A C16A C11A 117.76(18) O3A C17A N3A 128.1(2) O3A C17A C18A 118.51(19) N3A C17A C18A 113.40(18) F8A C18A F7A 108.03(19) F8A C18A F9A 106.99(19) F7A C18A F9A 107.46(18) F8A C18A C17A 111.23(18) F7A C18A C17A 110.01(18) F9A C18A C17A 112.91(17) O4A C19A N4A 128.3(2) O4A C19A C20A 119.7(2) N4A C19A C20A 111.95(19) F12C C20A F10C 114.0(4) F11A C20A F10A 110.9(3) F12C C20A F11C 102.2(3) F10C C20A F11C 103.8(3) F11A C20A F12A 101.7(3) F10A C20A F12A 102.1(3) F12C C20A C19A 116.7(3) F11A C20A C19A 119.0(3) F10C C20A C19A 113.8(3) F10A C20A C19A 112.6(3) F11C C20A C19A 104.0(2) F12A C20A C19A 108.5(2) C1B S1B S2B 102.74(6) C11B S2B S1B 102.73(6) C7B N1B C2B 126.31(18) C7B N1B H1BN 115.0(19) C2B N1B H1BN 118.6(19) C9B N2B C6B 127.43(18) C9B N2B H2BN 116.1(19) C6B N2B H2BN 116.4(19) C17B N3B C12B 126.10(18) C17B N3B H3BN 119(2) C12B N3B H3BN 114(2) C19B N4B C16B 127.87(17) C19B N4B H4BN 115.3(18) C16B N4B H4BN 116.4(18) C2B C1B C6B 118.91(17) C2B C1B S1B 119.82(14) C6B C1B S1B 121.27(15) C3B C2B C1B 120.75(18) C3B C2B N1B 121.12(18) C1B C2B N1B 118.12(17) C4B C3B C2B 118.84(19) C4B C3B H3B 120.6 C2B C3B H3B 120.6 C3B C4B C5B 121.86(19) C3B C4B H4B 119.1 C5B C4B H4B 119.1 C6B C5B C4B 119.32(19) C6B C5B H5B 120.3 C4B C5B H5B 120.3 C5B C6B N2B 122.50(18) C5B C6B C1B 120.33(18) N2B C6B C1B 117.12(17) O1B C7B N1B 127.53(19) O1B C7B C8B 118.70(18) N1B C7B C8B 113.76(18) F3B C8B F2B 108.7(2) F3B C8B F1B 106.3(2) F2B C8B F1B 107.9(2) F3B C8B C7B 110.79(19) F2B C8B C7B 110.9(2) F1B C8B C7B 112.12(18) O2B C9B N2B 128.4(2) O2B C9B C10B 118.72(18) N2B C9B C10B 112.80(17) F6B C10B F4B 110.8(3) F5B' C10B F4B' 110.9(4) F5B' C10B F6B' 105.2(3) F4B' C10B F6B' 102.2(4) F6B C10B F5B 103.9(2) F4B C10B F5B 105.7(3) F5B' C10B C9B 118.9(3) F6B C10B C9B 114.0(2) F4B C10B C9B 116.2(2) F4B' C10B C9B 113.5(3) F6B' C10B C9B 104.1(3) F5B C10B C9B 104.97(19) C12B C11B C16B 119.05(17) C12B C11B S2B 119.72(15) C16B C11B S2B 121.21(15) C13B C12B C11B 120.62(19) C13B C12B N3B 121.13(18) C11B C12B N3B 118.17(17) C14B C13B C12B 118.80(19) C14B C13B H13B 120.6 C12B C13B H13B 120.6 C13B C14B C15B 122.18(19) C13B C14B H14B 118.9 C15B C14B H14B 118.9 C14B C15B C16B 118.92(19) C14B C15B H15B 120.5 C16B C15B H15B 120.5 C15B C16B C11B 120.40(18) C15B C16B N4B 122.04(18) C11B C16B N4B 117.54(17) O3B C17B N3B 128.0(2) O3B C17B C18B 119.23(19) N3B C17B C18B 112.78(18) F8B C18B F9B 108.00(17) F8B C18B F7B 107.65(18) F9B C18B F7B 107.53(18) F8B C18B C17B 109.90(18) F9B C18B C17B 110.90(18) F7B C18B C17B 112.69(17) O4B C19B N4B 128.55(19) O4B C19B C20B 117.57(18) N4B C19B C20B 113.82(17) F12B C20B F10B 108.42(18) F12B C20B F11B 107.86(17) F10B C20B F11B 107.97(19) F12B C20B C19B 108.87(18) F10B C20B C19B 113.46(17) F11B C20B C19B 110.10(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1A C1A 1.7763(19) S1A S2A 2.0914(7) S2A C11A 1.7707(19) F1A C8A 1.334(3) F2A C8A 1.327(3) F3A C8A 1.330(3) F4A C10A 1.320(3) F5A C10A 1.315(3) F6A C10A 1.312(3) F4A' C10A 1.318(3) F5A' C10A 1.321(3) F6A' C10A 1.325(3) F7A C18A 1.332(3) F8A C18A 1.330(3) F9A C18A 1.334(3) F10A C20A 1.326(3) F11A C20A 1.309(3) F12A C20A 1.396(3) F10C C20A 1.315(3) F11C C20A 1.390(3) F12C C20A 1.307(3) O1A C7A 1.213(3) O2A C9A 1.214(3) O3A C17A 1.203(3) O4A C19A 1.210(3) N1A C7A 1.345(3) N1A C2A 1.430(2) N1A H1AN 0.89(3) N2A C9A 1.345(2) N2A C6A 1.406(2) N2A H2AN 0.84(3) N3A C17A 1.349(3) N3A C12A 1.418(2) N3A H3AN 0.84(3) N4A C19A 1.356(3) N4A C16A 1.410(3) N4A H4AN 0.83(3) C1A C2A 1.400(3) C1A C6A 1.409(3) C2A C3A 1.390(3) C3A C4A 1.387(3) C3A H3A 0.9500 C4A C5A 1.388(3) C4A H4A 0.9500 C5A C6A 1.399(3) C5A H5A 0.9500 C7A C8A 1.542(3) C9A C10A 1.536(3) C11A C12A 1.406(3) C11A C16A 1.410(3) C12A C13A 1.395(3) C13A C14A 1.387(3) C13A H13A 0.9500 C14A C15A 1.386(3) C14A H14A 0.9500 C15A C16A 1.395(3) C15A H15A 0.9500 C17A C18A 1.552(3) C19A C20A 1.520(4) S1B C1B 1.7791(19) S1B S2B 2.0827(6) S2B C11B 1.7794(19) F1B C8B 1.346(3) F2B C8B 1.318(3) F3B C8B 1.316(3) F4B C10B 1.325(3) F5B C10B 1.388(2) F6B C10B 1.306(2) F4B' C10B 1.336(3) F5B' C10B 1.297(3) F6B' C10B 1.380(3) F7B C18B 1.342(3) F8B C18B 1.328(3) F9B C18B 1.333(3) F10B C20B 1.329(2) F11B C20B 1.332(3) F12B C20B 1.328(3) O1B C7B 1.207(3) O2B C9B 1.204(3) O3B C17B 1.212(3) O4B C19B 1.212(2) N1B C7B 1.342(3) N1B C2B 1.412(2) N1B H1BN 0.80(3) N2B C9B 1.353(3) N2B C6B 1.410(3) N2B H2BN 0.84(3) N3B C17B 1.339(3) N3B C12B 1.415(3) N3B H3BN 0.79(3) N4B C19B 1.346(3) N4B C16B 1.413(3) N4B H4BN 0.85(3) C1B C2B 1.404(3) C1B C6B 1.410(3) C2B C3B 1.396(3) C3B C4B 1.383(3) C3B H3B 0.9500 C4B C5B 1.390(3) C4B H4B 0.9500 C5B C6B 1.388(3) C5B H5B 0.9500 C7B C8B 1.540(3) C9B C10B 1.517(3) C11B C12B 1.405(3) C11B C16B 1.406(3) C12B C13B 1.396(3) C13B C14B 1.383(3) C13B H13B 0.9500 C14B C15B 1.386(3) C14B H14B 0.9500 C15B C16B 1.396(3) C15B H15B 0.9500 C17B C18B 1.543(3) C19B C20B 1.542(3) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1A H1AN O4B . 0.89(3) 2.19(3) 2.988(2) 149(2) N2A H2AN S1A . 0.84(3) 2.42(3) 2.9425(18) 121(2) N2A H2AN S2A . 0.84(3) 2.96(3) 3.4543(18) 120(2) N2A H2AN F4A . 0.84(3) 2.16(3) 2.574(4) 110(2) N2A H2AN F4A' . 0.84(3) 2.19(3) 2.600(5) 110(2) N3A H3AN O1A 2_545 0.84(3) 2.12(3) 2.857(2) 146(2) N4A H4AN S2A . 0.83(3) 2.52(3) 2.9697(19) 116(2) N4A H4AN F12C . 0.83(3) 2.21(3) 2.643(4) 113(2) C5A H5A O2A . 0.95 2.34 2.952(3) 121.5 C13A H13A F5B' 2_645 0.95 2.54 3.207(4) 127.1 C15A H15A O4A . 0.95 2.25 2.883(3) 122.9 N1B H1BN O2A 4_675 0.80(3) 2.42(3) 2.983(2) 128(2) N2B H2BN S1B . 0.84(3) 2.51(3) 2.9892(18) 117(2) N2B H2BN F4B . 0.84(3) 2.23(3) 2.657(4) 112(2) N2B H2BN F4B' . 0.84(3) 2.13(3) 2.574(7) 113(2) N3B H3BN O1B 2_655 0.79(3) 2.24(3) 2.848(2) 135(3) N4B H4BN S2B . 0.85(3) 2.53(3) 2.9936(17) 116(2) N4B H4BN F10B . 0.85(3) 2.20(3) 2.634(2) 112(2) N4B H4BN O3B 2_655 0.85(3) 2.47(3) 3.032(2) 125(2) C5B H5B O2B . 0.95 2.27 2.896(3) 122.4 C15B H15B O3A . 0.95 2.56 3.229(3) 127.8 C15B H15B O4B . 0.95 2.27 2.898(3) 122.8 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 S2A S1A C1A C2A 102.74(15) S2A S1A C1A C6A -76.26(15) C6A C1A C2A C3A 1.5(3) S1A C1A C2A C3A -177.49(16) C6A C1A C2A N1A -179.48(17) S1A C1A C2A N1A 1.5(3) C7A N1A C2A C3A -119.4(2) C7A N1A C2A C1A 61.6(3) C1A C2A C3A C4A -0.2(3) N1A C2A C3A C4A -179.21(19) C2A C3A C4A C5A -1.0(3) C3A C4A C5A C6A 0.9(3) C4A C5A C6A N2A 177.10(19) C4A C5A C6A C1A 0.5(3) C9A N2A C6A C5A -1.1(3) C9A N2A C6A C1A 175.62(19) C2A C1A C6A C5A -1.7(3) S1A C1A C6A C5A 177.34(15) C2A C1A C6A N2A -178.48(17) S1A C1A C6A N2A 0.5(2) C2A N1A C7A O1A 3.0(3) C2A N1A C7A C8A -172.99(17) O1A C7A C8A F2A 54.3(3) N1A C7A C8A F2A -129.3(2) O1A C7A C8A F3A 176.16(19) N1A C7A C8A F3A -7.5(3) O1A C7A C8A F1A -64.0(3) N1A C7A C8A F1A 112.4(2) C6A N2A C9A O2A 6.0(4) C6A N2A C9A C10A -173.50(19) O2A C9A C10A F6A -77.4(4) N2A C9A C10A F6A 102.1(4) O2A C9A C10A F5A 42.3(5) N2A C9A C10A F5A -138.2(4) O2A C9A C10A F4A' -169.2(5) N2A C9A C10A F4A' 10.3(5) O2A C9A C10A F4A 161.2(3) N2A C9A C10A F4A -19.2(4) O2A C9A C10A F5A' -47.4(4) N2A C9A C10A F5A' 132.1(4) O2A C9A C10A F6A' 69.5(4) N2A C9A C10A F6A' -110.9(4) S1A S2A C11A C12A 103.05(15) S1A S2A C11A C16A -75.07(16) C16A C11A C12A C13A -0.7(3) S2A C11A C12A C13A -178.81(15) C16A C11A C12A N3A 179.69(17) S2A C11A C12A N3A 1.6(2) C17A N3A C12A C13A 27.8(3) C17A N3A C12A C11A -152.5(2) C11A C12A C13A C14A 2.0(3) N3A C12A C13A C14A -178.39(19) C12A C13A C14A C15A -1.6(3) C13A C14A C15A C16A -0.2(3) C14A C15A C16A N4A -179.12(19) C14A C15A C16A C11A 1.5(3) C19A N4A C16A C15A -2.5(3) C19A N4A C16A C11A 176.9(2) C12A C11A C16A C15A -1.1(3) S2A C11A C16A C15A 177.03(16) C12A C11A C16A N4A 179.51(18) S2A C11A C16A N4A -2.4(3) C12A N3A C17A O3A -3.4(4) C12A N3A C17A C18A 177.69(18) O3A C17A C18A F8A -87.1(3) N3A C17A C18A F8A 91.9(2) O3A C17A C18A F7A 32.5(3) N3A C17A C18A F7A -148.47(19) O3A C17A C18A F9A 152.6(2) N3A C17A C18A F9A -28.4(3) C16A N4A C19A O4A -1.1(4) C16A N4A C19A C20A 176.9(2) O4A C19A C20A F12C -164.1(4) N4A C19A C20A F12C 17.7(5) O4A C19A C20A F11A 120.7(5) N4A C19A C20A F11A -57.5(4) O4A C19A C20A F10C -28.2(4) N4A C19A C20A F10C 153.6(4) O4A C19A C20A F10A -11.6(5) N4A C19A C20A F10A 170.2(4) O4A C19A C20A F11C 84.1(3) N4A C19A C20A F11C -94.1(3) O4A C19A C20A F12A -123.9(3) N4A C19A C20A F12A 57.9(3) S2B S1B C1B C2B 104.09(15) S2B S1B C1B C6B -76.37(16) C6B C1B C2B C3B -0.1(3) S1B C1B C2B C3B 179.48(15) C6B C1B C2B N1B -178.92(17) S1B C1B C2B N1B 0.6(2) C7B N1B C2B C3B 31.0(3) C7B N1B C2B C1B -150.1(2) C1B C2B C3B C4B 0.3(3) N1B C2B C3B C4B 179.12(19) C2B C3B C4B C5B -0.1(3) C3B C4B C5B C6B -0.3(3) C4B C5B C6B N2B 177.99(19) C4B C5B C6B C1B 0.6(3) C9B N2B C6B C5B -6.8(3) C9B N2B C6B C1B 170.72(19) C2B C1B C6B C5B -0.4(3) S1B C1B C6B C5B -179.92(15) C2B C1B C6B N2B -177.92(17) S1B C1B C6B N2B 2.5(2) C2B N1B C7B O1B -1.1(4) C2B N1B C7B C8B 179.78(19) O1B C7B C8B F3B 26.6(3) N1B C7B C8B F3B -154.2(2) O1B C7B C8B F2B -94.2(3) N1B C7B C8B F2B 85.0(2) O1B C7B C8B F1B 145.1(2) N1B C7B C8B F1B -35.7(3) C6B N2B C9B O2B 6.5(4) C6B N2B C9B C10B -170.46(18) O2B C9B C10B F5B' -45.7(5) N2B C9B C10B F5B' 131.6(5) O2B C9B C10B F6B 33.6(3) N2B C9B C10B F6B -149.1(3) O2B C9B C10B F4B 164.3(3) N2B C9B C10B F4B -18.5(4) O2B C9B C10B F4B' -178.9(4) N2B C9B C10B F4B' -1.6(5) O2B C9B C10B F6B' 70.8(4) N2B C9B C10B F6B' -111.9(4) O2B C9B C10B F5B -79.4(3) N2B C9B C10B F5B 97.9(3) S1B S2B C11B C12B 97.17(15) S1B S2B C11B C16B -84.67(16) C16B C11B C12B C13B 1.9(3) S2B C11B C12B C13B -179.90(16) C16B C11B C12B N3B -174.94(17) S2B C11B C12B N3B 3.3(2) C17B N3B C12B C13B 32.1(3) C17B N3B C12B C11B -151.1(2) C11B C12B C13B C14B -1.8(3) N3B C12B C13B C14B 174.96(19) C12B C13B C14B C15B 0.4(3) C13B C14B C15B C16B 0.8(3) C14B C15B C16B C11B -0.7(3) C14B C15B C16B N4B 177.97(19) C12B C11B C16B C15B -0.7(3) S2B C11B C16B C15B -178.83(15) C12B C11B C16B N4B -179.36(17) S2B C11B C16B N4B 2.5(2) C19B N4B C16B C15B -2.0(3) C19B N4B C16B C11B 176.69(19) C12B N3B C17B O3B 5.0(4) C12B N3B C17B C18B -173.19(18) O3B C17B C18B F8B -82.9(3) N3B C17B C18B F8B 95.5(2) O3B C17B C18B F9B 36.4(3) N3B C17B C18B F9B -145.18(18) O3B C17B C18B F7B 157.0(2) N3B C17B C18B F7B -24.6(3) C16B N4B C19B O4B 4.9(4) C16B N4B C19B C20B -172.29(18) O4B C19B C20B F12B -71.4(2) N4B C19B C20B F12B 106.10(19) O4B C19B C20B F10B 167.8(2) N4B C19B C20B F10B -14.7(3) O4B C19B C20B F11B 46.7(3) N4B C19B C20B F11B -135.85(18) _cod_database_fobs_code 2240990