#------------------------------------------------------------------------------ #$Date: 2021-06-24 03:54:20 +0300 (Thu, 24 Jun 2021) $ #$Revision: 266646 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563667.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1563667 loop_ _publ_author_name 'Cui, Haiyan' 'Hu, Zhaobo' 'Chen, Chao' 'Ruan, Huapeng' 'Fang, Yong' 'Zhang, Li' 'Zhao, Yue' 'Tan, Gengwen' 'Song, You' 'Wang, Xinping' _publ_section_title ; A high-spin diradical dianion and its bridged chemically switchable single-molecule magnet ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC01932E _journal_year 2021 _chemical_formula_moiety 'C98 H136 K2 Mg2 N4 O8' _chemical_formula_sum 'C98 H136 K2 Mg2 N4 O8' _chemical_formula_weight 1624.92 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-04-22 deposited with the CCDC. 2021-06-22 downloaded from the CCDC. ; _cell_angle_alpha 90.292(4) _cell_angle_beta 93.572(5) _cell_angle_gamma 92.232(4) _cell_formula_units_Z 1 _cell_length_a 12.3217(14) _cell_length_b 14.4239(17) _cell_length_c 15.785(2) _cell_measurement_reflns_used 5300 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.14 _cell_measurement_theta_min 2.22 _cell_volume 2797.8(6) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0540 _diffrn_reflns_av_unetI/netI 0.0775 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 21163 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.010 _diffrn_reflns_theta_max 25.010 _diffrn_reflns_theta_min 2.037 _exptl_absorpt_coefficient_mu 0.142 _exptl_absorpt_correction_T_max 0.9077 _exptl_absorpt_correction_T_min 0.8660 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 0.964 _exptl_crystal_description Prism _exptl_crystal_F_000 878 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.453 _refine_diff_density_min -0.264 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 527 _refine_ls_number_reflns 9776 _refine_ls_number_restraints 276 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0870 _refine_ls_R_factor_gt 0.0603 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+1.0445P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1586 _refine_ls_wR_factor_ref 0.1756 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6847 _reflns_number_total 9776 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc01932e2.cif _cod_data_source_block 1K2 _cod_database_code 1563667 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.983 _shelx_estimated_absorpt_t_max 0.989 _shelx_res_file ; TITL A_a.res in P-1 a_a_sq.res created by SHELXL-2018/3 at 16:31:11 on 26-Dec-2019 CELL 0.71073 12.3217 14.4239 15.7853 90.292 93.572 92.232 ZERR 1.000 0.0014 0.0017 0.0021 0.004 0.005 0.004 LATT 1 SFAC C H K Mg N O UNIT 98 136 2 2 4 8 omit -6 -6 6 omit 1 1 1 omit -3 0 12 omit 1 3 5 omit 1 -1 1 omit -1 -1 2 OMIT -3.00 50.02 L.S. 20 ACTA BOND $H abin FMAP 2 simu .01 .02 $c PLAN 20 size .12 .11 .08 TEMP 23.000 WGHT 0.078600 1.044500 FVAR 0.73877 MG1 4 0.393492 0.358047 0.215251 11.00000 0.03053 0.02689 = 0.02114 -0.00530 -0.00002 0.00044 K1 3 0.669618 0.310260 0.337228 11.00000 0.04352 0.06283 = 0.04954 -0.01351 -0.00577 0.01431 N1 5 0.461607 0.298427 0.114575 11.00000 0.02884 0.02509 = 0.02361 -0.00161 0.00057 -0.00016 N2 5 0.238533 0.325989 0.167164 11.00000 0.02842 0.03348 = 0.02470 -0.00458 0.00173 -0.00242 O1 6 0.430786 0.482034 0.256727 11.00000 0.04887 0.02691 = 0.01955 -0.00194 -0.00336 -0.00017 O2 6 0.453628 0.311454 0.323339 11.00000 0.04435 0.02166 = 0.02292 -0.00649 -0.00305 0.00186 O3 6 0.773482 0.454234 0.418001 11.00000 0.05787 0.11017 = 0.07755 -0.04864 0.00447 0.00156 O4 6 0.785445 0.181992 0.422035 11.00000 0.08729 0.10088 = 0.08612 0.03063 0.00585 0.03457 C1 1 0.504444 0.455483 0.517926 11.00000 0.02602 0.02293 = 0.02238 -0.00226 0.00225 0.00061 C2 1 0.490377 0.375321 0.464701 11.00000 0.02952 0.02394 = 0.02527 -0.00404 0.00165 0.00002 C3 1 0.497477 0.287251 0.501937 11.00000 0.04245 0.02132 = 0.02440 -0.00496 -0.00067 0.00190 AFIX 43 H3 2 0.488063 0.234702 0.467479 11.00000 -1.20000 AFIX 0 C4 1 0.518198 0.276556 0.588901 11.00000 0.04202 0.02209 = 0.02903 0.00054 0.00011 0.00063 C5 1 0.533785 0.355325 0.640251 11.00000 0.03964 0.02673 = 0.02229 0.00201 -0.00123 0.00026 AFIX 43 H5 2 0.548709 0.348461 0.698310 11.00000 -1.20000 AFIX 0 C6 1 0.527495 0.444518 0.606450 11.00000 0.02730 0.02384 = 0.02359 -0.00069 0.00182 -0.00068 C7 1 0.465995 0.387102 0.375491 11.00000 0.02963 0.02271 = 0.02352 -0.00586 0.00073 -0.00058 C8 1 0.456644 0.474106 0.340203 11.00000 0.03006 0.02534 = 0.02006 -0.00111 0.00024 0.00181 C9 1 0.517885 0.179991 0.630223 11.00000 0.07141 0.02339 = 0.02977 0.00402 0.00167 -0.00049 C10 1 0.520415 0.102244 0.565190 11.00000 0.15104 0.02633 = 0.05780 0.00395 0.00078 0.00718 AFIX 137 H10A 2 0.529371 0.044273 0.593903 11.00000 -1.50000 H10B 2 0.580091 0.113789 0.529879 11.00000 -1.50000 H10C 2 0.453380 0.099533 0.530688 11.00000 -1.50000 AFIX 0 C11 1 0.618940 0.171467 0.690049 11.00000 0.13016 0.04087 = 0.08173 0.01446 -0.03798 0.00365 AFIX 137 H11A 2 0.618813 0.217329 0.734326 11.00000 -1.50000 H11B 2 0.682877 0.181005 0.658915 11.00000 -1.50000 H11C 2 0.618766 0.110701 0.714580 11.00000 -1.50000 AFIX 0 C12 1 0.419621 0.169354 0.680736 11.00000 0.15062 0.04738 = 0.12735 0.03377 0.07630 0.00368 AFIX 137 H12A 2 0.355231 0.169198 0.643214 11.00000 -1.50000 H12B 2 0.418728 0.220082 0.720262 11.00000 -1.50000 H12C 2 0.421768 0.111947 0.711190 11.00000 -1.50000 AFIX 0 C13 1 0.574446 0.279530 0.127410 11.00000 0.03260 0.03148 = 0.01997 -0.00568 0.00249 0.00193 C14 1 0.654093 0.351449 0.120961 11.00000 0.03574 0.03920 = 0.03390 0.00253 0.00627 0.00019 C15 1 0.761736 0.332903 0.143338 11.00000 0.03313 0.05948 = 0.04781 -0.00033 0.00153 -0.00541 AFIX 43 H15 2 0.814853 0.380137 0.140109 11.00000 -1.20000 AFIX 0 C16 1 0.791879 0.246828 0.170076 11.00000 0.03473 0.06649 = 0.04818 0.00099 -0.00293 0.01208 AFIX 43 H16 2 0.864518 0.236085 0.184893 11.00000 -1.20000 AFIX 0 C17 1 0.713890 0.176423 0.174838 11.00000 0.05033 0.04359 = 0.04264 0.00048 -0.00172 0.01436 AFIX 43 H17 2 0.734951 0.118030 0.192502 11.00000 -1.20000 AFIX 0 C18 1 0.604116 0.190314 0.153881 11.00000 0.04111 0.03167 = 0.03022 -0.00308 0.00192 0.00576 C19 1 0.625537 0.447216 0.088617 11.00000 0.04362 0.03947 = 0.05622 0.01026 0.00521 -0.00705 AFIX 13 H19 2 0.546133 0.448337 0.080122 11.00000 -1.20000 AFIX 0 C20 1 0.673428 0.464637 0.002304 11.00000 0.08639 0.05630 = 0.05683 0.01944 0.00392 -0.00847 AFIX 137 H20A 2 0.652903 0.524337 -0.018378 11.00000 -1.50000 H20B 2 0.645985 0.417410 -0.037354 11.00000 -1.50000 H20C 2 0.751323 0.463051 0.008704 11.00000 -1.50000 AFIX 0 C21 1 0.662317 0.523780 0.150477 11.00000 0.08068 0.04575 = 0.07372 -0.00022 0.01266 -0.00846 AFIX 137 H21A 2 0.739398 0.521454 0.163043 11.00000 -1.50000 H21B 2 0.625287 0.515929 0.201848 11.00000 -1.50000 H21C 2 0.645684 0.582704 0.125925 11.00000 -1.50000 AFIX 0 C22 1 0.519933 0.111716 0.162775 11.00000 0.04909 0.02666 = 0.04925 0.00065 -0.00155 0.00333 AFIX 13 H22 2 0.452474 0.129456 0.131963 11.00000 -1.20000 AFIX 0 C23 1 0.495662 0.098127 0.255149 11.00000 0.07528 0.02738 = 0.06000 0.00022 0.02324 -0.00122 AFIX 137 H23A 2 0.560121 0.079422 0.286781 11.00000 -1.50000 H23B 2 0.438980 0.051028 0.258953 11.00000 -1.50000 H23C 2 0.472543 0.155343 0.278100 11.00000 -1.50000 AFIX 0 C24 1 0.553925 0.020885 0.123877 11.00000 0.09076 0.03892 = 0.05384 -0.01243 0.00116 0.00268 AFIX 137 H24A 2 0.570858 0.031118 0.066038 11.00000 -1.50000 H24B 2 0.495369 -0.024829 0.125568 11.00000 -1.50000 H24C 2 0.616903 -0.000691 0.155590 11.00000 -1.50000 AFIX 0 C25 1 0.465818 0.235853 -0.030670 11.00000 0.04383 0.05313 = 0.02789 -0.01174 0.00193 0.00491 AFIX 137 H25A 2 0.523235 0.279497 -0.043410 11.00000 -1.50000 H25B 2 0.415866 0.227725 -0.079524 11.00000 -1.50000 H25C 2 0.496130 0.177388 -0.015762 11.00000 -1.50000 AFIX 0 C26 1 0.406185 0.272077 0.043030 11.00000 0.03728 0.02647 = 0.02302 -0.00287 0.00018 0.00130 C27 1 0.293336 0.273898 0.031091 11.00000 0.03776 0.03702 = 0.01988 -0.00553 -0.00479 -0.00288 AFIX 43 H27 2 0.265351 0.258889 -0.023549 11.00000 -1.20000 AFIX 0 C28 1 0.215300 0.294813 0.088538 11.00000 0.03125 0.03320 = 0.03224 -0.00387 -0.00321 -0.00264 C29 1 0.097235 0.278019 0.056477 11.00000 0.03492 0.07308 = 0.04214 -0.01654 -0.00712 -0.00364 AFIX 137 H29A 2 0.064438 0.229625 0.088998 11.00000 -1.50000 H29B 2 0.094105 0.259851 -0.002242 11.00000 -1.50000 H29C 2 0.058600 0.333975 0.062429 11.00000 -1.50000 AFIX 0 C30 1 0.150668 0.337648 0.221681 11.00000 0.02674 0.04732 = 0.03197 -0.01043 0.00017 -0.00257 C31 1 0.099200 0.422153 0.224184 11.00000 0.03593 0.05982 = 0.03614 -0.00774 0.00029 0.01119 C32 1 0.013915 0.430018 0.277999 11.00000 0.03690 0.08237 = 0.05036 -0.01699 -0.00125 0.01862 AFIX 43 H32 2 -0.022382 0.485288 0.279420 11.00000 -1.20000 AFIX 0 C33 1 -0.017405 0.358018 0.328747 11.00000 0.02976 0.09660 = 0.05094 -0.01944 0.01206 -0.00510 AFIX 43 H33 2 -0.075326 0.364259 0.363135 11.00000 -1.20000 AFIX 0 C34 1 0.036490 0.277615 0.328570 11.00000 0.04460 0.07722 = 0.05092 -0.00609 0.01774 -0.01386 AFIX 43 H34 2 0.016308 0.229916 0.364489 11.00000 -1.20000 AFIX 0 C35 1 0.121719 0.264959 0.275533 11.00000 0.03945 0.05413 = 0.04351 -0.00759 0.00943 -0.00818 C36 1 0.133863 0.505172 0.172234 11.00000 0.05903 0.05692 = 0.06042 0.00406 0.00998 0.02694 AFIX 13 H36 2 0.189085 0.485008 0.134806 11.00000 -1.20000 AFIX 0 C37 1 0.038507 0.540820 0.116082 11.00000 0.10986 0.07792 = 0.06502 0.00378 -0.01665 0.03211 AFIX 137 H37A 2 -0.015289 0.564012 0.151298 11.00000 -1.50000 H37B 2 0.006717 0.490987 0.081130 11.00000 -1.50000 H37C 2 0.064410 0.589774 0.080671 11.00000 -1.50000 AFIX 0 C38 1 0.185052 0.582324 0.228537 11.00000 0.06676 0.06063 = 0.10691 0.00968 -0.01308 0.00768 AFIX 137 H38A 2 0.134113 0.600653 0.268465 11.00000 -1.50000 H38B 2 0.204267 0.634485 0.194232 11.00000 -1.50000 H38C 2 0.249238 0.560762 0.258621 11.00000 -1.50000 AFIX 0 C39 1 0.180042 0.174595 0.279984 11.00000 0.06749 0.05068 = 0.06733 0.00887 0.02975 -0.00341 AFIX 13 H39 2 0.236082 0.177650 0.238565 11.00000 -1.20000 AFIX 0 C40 1 0.236897 0.160367 0.367076 11.00000 0.07154 0.07209 = 0.09108 0.02706 0.01561 0.00389 AFIX 137 H40A 2 0.291536 0.208893 0.378269 11.00000 -1.50000 H40B 2 0.270461 0.101391 0.368299 11.00000 -1.50000 H40C 2 0.184553 0.161842 0.409586 11.00000 -1.50000 AFIX 0 C41 1 0.102078 0.091500 0.255531 11.00000 0.12044 0.05776 = 0.11420 -0.00889 0.02509 -0.02026 AFIX 137 H41A 2 0.047813 0.085282 0.296429 11.00000 -1.50000 H41B 2 0.142383 0.035912 0.254558 11.00000 -1.50000 H41C 2 0.067399 0.101465 0.200353 11.00000 -1.50000 AFIX 0 C42 1 0.797132 0.454255 0.508423 11.00000 0.06033 0.10703 = 0.08000 -0.01894 -0.00231 0.01637 AFIX 23 H42A 2 0.869891 0.433063 0.521946 11.00000 -1.20000 H42B 2 0.745489 0.413625 0.535666 11.00000 -1.20000 AFIX 0 C43 1 0.788354 0.551059 0.537441 11.00000 0.05446 0.10856 = 0.06881 -0.02961 -0.00153 -0.00427 AFIX 23 H43A 2 0.838766 0.565276 0.585839 11.00000 -1.20000 H43B 2 0.715003 0.562735 0.552601 11.00000 -1.20000 AFIX 0 C44 1 0.817382 0.606018 0.461759 11.00000 0.08867 0.10769 = 0.09348 -0.02801 0.01345 -0.01810 AFIX 23 H44A 2 0.784506 0.666044 0.461554 11.00000 -1.20000 H44B 2 0.895638 0.615144 0.460162 11.00000 -1.20000 AFIX 0 C45 1 0.771490 0.546881 0.388570 11.00000 0.06121 0.11869 = 0.07631 -0.02489 0.01194 0.00680 AFIX 23 H45A 2 0.697607 0.563374 0.372109 11.00000 -1.20000 H45B 2 0.815481 0.554650 0.340048 11.00000 -1.20000 AFIX 0 C46 1 0.837929 0.195031 0.503807 11.00000 0.13444 0.10646 = 0.08217 0.02231 0.00726 0.00349 AFIX 23 H46A 2 0.790210 0.224408 0.541559 11.00000 -1.20000 H46B 2 0.903727 0.233739 0.500856 11.00000 -1.20000 AFIX 0 C47 1 0.864749 0.099547 0.534937 11.00000 0.18899 0.13206 = 0.10390 0.02418 -0.03819 0.05527 AFIX 23 H47A 2 0.938184 0.099781 0.560957 11.00000 -1.20000 H47B 2 0.814545 0.078811 0.576508 11.00000 -1.20000 AFIX 0 C48 1 0.855238 0.041762 0.464042 11.00000 0.19084 0.12720 = 0.10973 0.02806 -0.02788 0.06592 AFIX 23 H48A 2 0.817681 -0.016167 0.477437 11.00000 -1.20000 H48B 2 0.926871 0.027936 0.446328 11.00000 -1.20000 AFIX 0 C49 1 0.794428 0.088540 0.396446 11.00000 0.10902 0.11168 = 0.09969 0.01796 -0.01465 0.03430 AFIX 23 H49A 2 0.831988 0.085746 0.344339 11.00000 -1.20000 H49B 2 0.722701 0.058935 0.386449 11.00000 -1.20000 AFIX 0 HKLF 4 REM A_a.res in P-1 REM wR2 = 0.1756, GooF = S = 1.019, Restrained GooF = 1.031 for all data REM R1 = 0.0603 for 6847 Fo > 4sig(Fo) and 0.0870 for all 9776 data REM 527 parameters refined using 276 restraints END WGHT 0.0706 1.2541 REM Highest difference peak 0.453, deepest hole -0.264, 1-sigma level 0.047 Q1 1 0.3935 0.1216 0.5954 11.00000 0.05 0.45 Q2 1 0.6041 0.1291 0.6126 11.00000 0.05 0.35 Q3 1 0.5128 0.1830 0.7304 11.00000 0.05 0.34 Q4 1 0.9372 0.1230 0.5002 11.00000 0.05 0.26 Q5 1 0.0366 0.2862 0.0960 11.00000 0.05 0.21 Q6 1 0.5287 0.2235 0.6018 11.00000 0.05 0.20 Q7 1 0.5014 0.4194 0.4966 11.00000 0.05 0.19 Q8 1 0.5000 0.5000 0.5000 10.50000 0.05 0.19 Q9 1 0.4078 0.2979 0.1468 11.00000 0.05 0.19 Q10 1 0.7863 0.0414 0.4822 11.00000 0.05 0.18 Q11 1 0.5009 0.4328 0.3482 11.00000 0.05 0.18 Q12 1 0.7956 0.0553 0.5014 11.00000 0.05 0.17 Q13 1 0.5065 0.4799 0.6340 11.00000 0.05 0.17 Q14 1 0.4325 0.2485 0.1135 11.00000 0.05 0.17 Q15 1 0.7975 0.4658 0.3656 11.00000 0.05 0.17 Q16 1 0.7403 0.0633 0.5427 11.00000 0.05 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1413.86 86.19 0 5 -5 1374.26 83.99 0 -5 5 1371.66 85.09 -1 5 -5 0.60 4.40 -1 5 -5 -1.10 4.00 1 -5 5 6.70 2.40 -2 5 -5 189.88 14.50 -2 5 -5 210.58 15.20 2 -5 5 169.98 12.10 -3 5 -5 346.57 25.10 -3 5 -5 380.16 26.10 -4 5 -5 311.37 22.60 -5 5 -5 33.50 6.90 -6 5 -5 446.06 31.10 -7 5 -5 103.89 12.50 9 -5 5 65.69 11.60 10 -5 5 1.30 6.80 11 -5 5 52.09 11.30 12 -5 5 23.10 8.40 13 -5 5 -9.30 5.70 14 -5 5 50.39 11.80 14 -5 5 27.50 13.10 15 4 -5 12.00 11.50 15 4 -5 -7.80 13.90 14 4 -5 10.60 9.70 14 4 -5 14.70 13.50 13 4 -5 57.89 20.20 13 4 -5 68.19 14.50 12 4 -5 -10.30 6.60 12 4 -5 10.40 13.80 11 4 -5 32.90 9.90 10 4 -5 37.50 10.50 9 4 -5 257.47 22.60 8 4 -5 76.49 12.30 7 4 -5 20.80 6.60 6 4 -5 3.10 4.80 5 4 -5 -2.90 3.90 5 4 -5 7.90 7.40 -5 -4 5 6.00 2.20 -5 -4 5 3.80 1.70 4 4 -5 630.94 40.20 4 4 -5 527.75 36.50 -4 -4 5 516.75 34.00 -4 -4 5 563.94 34.40 3 4 -5 1.70 5.50 -3 -4 5 -0.20 2.30 -3 -4 5 0.80 2.60 2 4 -5 39.00 6.90 2 4 -5 36.70 7.70 -2 -4 5 50.19 5.60 -2 -4 5 47.70 5.90 1 4 -5 106.49 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12.50 -5 -3 5 50.59 4.60 4 3 -5 -0.40 5.70 4 3 -5 3.40 2.30 4 3 -5 0.20 4.10 -4 -3 5 2.90 2.40 3 3 -5 27.50 4.20 3 3 -5 36.00 6.30 3 3 -5 30.10 8.00 -3 -3 5 32.30 5.90 -3 -3 5 26.30 4.30 2 3 -5 141.49 10.60 2 3 -5 91.49 11.00 2 3 -5 91.69 8.90 -2 -3 5 123.79 9.10 -2 -3 5 125.09 10.00 1 3 -5 40.70 6.30 1 3 -5 44.60 7.00 -1 -3 5 54.79 6.50 -1 -3 5 49.70 6.10 -1 -3 5 53.09 7.60 -1 -3 5 53.49 6.90 0 3 -5 2.70 3.30 0 3 -5 4.80 2.90 0 -3 5 0.70 3.20 0 -3 5 3.80 3.60 0 -3 5 2.90 3.40 0 -3 5 10.50 3.40 -1 3 -5 7.00 4.20 1 -3 5 14.60 4.30 1 -3 5 17.20 3.90 1 -3 5 12.80 4.30 1 -3 5 14.70 4.60 -2 3 -5 897.21 57.79 2 -3 5 855.11 57.49 2 -3 5 938.91 58.59 2 -3 5 968.70 58.09 3 -3 5 1115.99 71.39 4 -3 5 1439.06 89.69 5 -3 5 1632.24 101.49 6 -3 5 102.19 11.10 7 -3 5 51.59 8.90 8 -3 5 78.99 11.20 9 -3 5 83.59 11.80 10 -3 5 36.70 9.10 11 -3 5 16.00 7.80 12 -3 5 11.10 7.10 13 -3 5 0.20 8.80 14 -3 5 0.60 6.90 14 -3 5 10.40 11.50 15 -3 5 7.20 8.50 15 -3 5 8.70 12.30 15 2 -5 13.40 10.60 15 2 -5 -1.80 15.70 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2.40 10.20 12 8 5 28.30 13.40 12 8 5 23.10 6.30 13 8 5 48.20 14.50 13 -9 -5 2.50 3.60 13 -9 -5 -2.10 10.90 -13 9 5 -1.40 7.40 12 -9 -5 25.90 4.80 12 -9 -5 28.10 12.20 -12 9 5 39.50 10.90 11 -9 -5 105.19 19.40 -11 9 5 97.59 14.70 10 -9 -5 1.10 8.30 -10 9 5 13.30 9.10 9 -9 -5 107.29 18.40 8 -9 -5 0.30 8.30 -8 9 5 15.30 7.20 7 -9 -5 9.20 8.30 -7 9 5 4.50 6.50 6 -9 -5 7.60 7.00 -6 9 5 14.50 7.30 5 -9 -5 61.29 10.90 5 -9 -5 48.20 4.50 -5 9 5 34.20 9.00 4 -9 -5 3.60 2.70 4 -9 -5 0.20 4.90 -4 9 5 1.30 6.00 -4 9 5 -1.30 2.10 3 -9 -5 158.68 13.00 -3 9 5 183.78 15.80 -3 9 5 177.98 12.30 2 -9 -5 32.90 6.00 -2 9 5 31.90 8.00 -2 9 5 26.00 4.90 1 -9 -5 456.65 33.90 -1 9 5 535.45 33.50 -1 9 5 520.85 35.10 0 9 5 249.48 19.90 0 9 5 261.37 23.80 1 9 5 60.99 9.50 1 9 5 64.99 9.40 2 9 5 20.30 6.90 2 9 5 20.70 6.40 3 9 5 369.06 25.00 3 9 5 315.07 26.60 4 9 5 348.87 24.40 4 9 5 309.97 26.70 5 9 5 4.40 6.80 5 9 5 2.40 5.20 6 9 5 138.49 18.40 6 9 5 120.19 12.70 7 9 5 39.40 11.60 7 9 5 47.60 8.30 8 9 5 22.80 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7.10 6 11 5 19.20 11.40 7 11 5 97.79 12.00 7 11 5 103.19 18.00 8 11 5 74.39 10.30 8 11 5 61.29 15.30 9 11 5 9.20 10.60 10 11 5 -3.30 4.70 10 11 5 4.10 11.80 11 11 5 2.90 5.00 11 11 5 1.00 10.10 12 -12 -5 -0.20 9.90 11 -12 -5 12.30 10.20 -11 12 5 -0.20 8.80 10 -12 -5 1.40 9.20 -10 12 5 6.60 8.60 9 -12 -5 102.79 17.80 -9 12 5 108.69 16.70 8 -12 -5 94.29 15.90 -8 12 5 90.09 15.10 7 -12 -5 21.60 8.30 -7 12 5 36.70 10.90 6 -12 -5 7.00 3.70 6 -12 -5 7.80 7.00 -6 12 5 22.60 8.80 -5 12 5 4.00 3.10 -5 12 5 -14.30 5.60 4 -12 -5 -4.20 4.50 -4 12 5 8.50 3.90 -3 12 5 0.50 3.70 -3 12 5 8.40 7.20 -2 12 5 4.60 6.20 -2 12 5 2.30 4.90 -1 12 5 123.59 12.40 -1 12 5 124.49 15.80 0 12 5 24.70 8.20 0 12 5 24.10 6.80 1 12 5 8.60 7.30 1 12 5 0.50 5.90 2 12 5 65.79 11.60 2 12 5 61.09 10.50 3 12 5 189.48 17.70 3 12 5 192.78 19.50 4 12 5 100.39 16.30 4 12 5 86.99 12.50 5 12 5 20.20 11.30 5 12 5 -10.10 5.90 6 12 5 3.50 8.90 6 12 5 -6.40 5.70 7 12 5 10.60 9.80 7 12 5 11.20 6.80 8 12 5 47.40 15.00 8 12 5 38.50 8.40 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1.10 5.90 5 -7 8 1.20 2.70 6 -7 8 16.60 7.80 7 -7 8 83.59 14.10 8 -7 8 172.68 21.70 9 -7 8 324.37 28.40 10 -7 8 168.18 20.90 11 -7 8 100.49 16.60 12 -7 8 103.89 16.40 13 -7 8 38.40 12.90 13 6 -8 1.50 8.70 13 6 -8 23.10 17.20 12 6 -8 18.40 16.10 12 6 -8 0.60 7.80 11 6 -8 9.00 8.10 11 6 -8 9.80 14.30 10 6 -8 58.99 19.10 10 6 -8 109.79 16.00 9 6 -8 72.99 18.30 9 6 -8 63.89 12.90 8 6 -8 343.57 27.60 8 6 -8 324.87 32.70 7 6 -8 -5.90 8.80 7 6 -8 0.90 6.90 -7 -6 8 -0.60 2.50 -7 -6 8 10.50 2.60 6 6 -8 52.49 13.00 6 6 -8 62.19 11.00 -6 -6 8 56.29 6.60 5 6 -8 52.49 12.60 5 6 -8 39.90 8.90 -5 -6 8 57.19 6.20 -5 -6 8 34.00 6.10 4 6 -8 18.90 7.90 4 6 -8 15.00 6.30 -4 -6 8 28.90 5.80 3 6 -8 30.80 8.60 3 6 -8 53.29 8.90 2 6 -8 1.10 4.20 2 6 -8 5.70 5.10 -2 -6 8 0.80 4.30 1 6 -8 24.20 6.50 1 6 -8 45.30 6.90 -1 -6 8 32.10 6.60 0 6 -8 -3.90 3.10 0 6 -8 2.10 2.40 0 -6 8 7.60 5.30 -1 6 -8 58.49 9.40 1 -6 8 40.30 8.20 1 -6 8 53.89 7.50 -2 6 -8 55.59 9.60 2 -6 8 57.39 7.30 2 -6 8 58.89 9.50 -3 6 -8 80.59 11.40 3 -6 8 72.29 7.20 3 -6 8 90.29 12.30 4 -6 8 5.90 3.00 4 -6 8 -5.40 4.90 5 -6 8 43.70 9.90 6 -6 8 48.10 11.10 7 -6 8 197.88 20.10 8 -6 8 15.70 7.40 9 -6 8 162.08 17.50 10 -6 8 190.48 20.50 11 -6 8 102.69 16.00 12 -6 8 24.80 10.10 13 -6 8 11.40 9.50 14 5 -8 12.40 9.80 14 5 -8 9.70 18.60 13 5 -8 -0.40 14.20 13 5 -8 2.90 8.70 12 5 -8 29.70 10.20 12 5 -8 44.90 18.70 11 5 -8 -2.40 12.30 11 5 -8 16.50 8.20 10 5 -8 9.10 7.20 10 5 -8 3.40 12.10 9 5 -8 -1.30 11.80 9 5 -8 3.50 6.70 8 5 -8 55.09 16.10 8 5 -8 33.80 9.40 -8 -5 8 37.50 3.40 -8 -5 8 34.00 3.60 7 5 -8 293.57 23.80 7 5 -8 295.87 29.10 -7 -5 8 295.97 19.20 -7 -5 8 285.77 18.90 6 5 -8 53.69 13.10 6 5 -8 66.19 10.40 -6 -5 8 64.59 7.00 5 5 -8 134.19 18.20 5 5 -8 115.69 12.30 -5 -5 8 134.19 10.00 -5 -5 8 115.49 10.20 4 5 -8 266.77 21.70 4 5 -8 263.27 24.00 -4 -5 8 283.17 19.50 -4 -5 8 317.17 20.30 3 5 -8 6.50 5.00 3 5 -8 9.40 6.10 -3 -5 8 23.50 5.50 2 5 -8 233.78 17.90 2 5 -8 239.28 18.40 -2 -5 8 189.48 16.30 1 5 -8 16.10 5.00 1 5 -8 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50.49 18.50 9 4 -9 40.90 9.30 -9 -4 9 47.30 5.10 -9 -4 9 51.29 4.70 8 4 -9 12.80 7.10 8 4 -9 5.90 11.10 -8 -4 9 22.50 4.00 -8 -4 9 16.30 4.30 7 4 -9 271.07 20.90 7 4 -9 239.88 17.60 7 4 -9 212.68 25.80 -7 -4 9 256.17 17.50 6 4 -9 109.79 12.80 6 4 -9 100.49 9.60 6 4 -9 99.99 18.00 -6 -4 9 108.29 9.60 5 4 -9 587.34 45.40 5 4 -9 636.64 41.90 -5 -4 9 621.64 39.90 4 4 -9 910.61 59.69 4 4 -9 944.91 62.99 3 4 -9 -2.90 4.20 3 4 -9 -1.70 5.50 -3 -4 9 2.30 4.10 2 4 -9 152.78 13.10 2 4 -9 136.19 15.20 -2 -4 9 122.89 12.10 1 4 -9 61.49 8.80 1 4 -9 48.80 8.20 -1 -4 9 59.99 8.70 -1 -4 9 54.69 10.90 0 4 -9 14.10 5.30 0 -4 9 8.70 5.00 0 -4 9 3.60 5.20 -1 4 -9 228.38 19.60 1 -4 9 275.87 20.20 1 -4 9 236.68 19.30 -2 4 -9 87.09 11.70 2 -4 9 82.29 9.70 2 -4 9 104.69 12.40 3 -4 9 4.50 3.40 3 -4 9 4.10 6.20 4 -4 9 73.09 11.60 5 -4 9 -2.60 5.50 6 -4 9 95.69 13.80 7 -4 9 47.80 10.30 8 -4 9 46.70 10.90 9 -4 9 141.29 17.70 10 -4 9 193.98 19.60 11 -4 9 42.00 10.50 12 -4 9 16.00 8.50 13 -4 9 22.80 10.40 14 3 -9 12.00 9.20 14 3 -9 0.80 17.50 13 3 -9 7.60 7.60 13 3 -9 -9.20 12.80 12 3 -9 13.20 12.80 12 3 -9 16.90 8.20 11 3 -9 11.20 7.70 11 3 -9 18.90 14.80 10 3 -9 43.10 17.10 10 3 -9 34.30 9.50 10 3 -9 49.70 5.70 -10 -3 9 48.60 5.20 9 3 -9 109.69 22.10 9 3 -9 99.09 13.20 -9 -3 9 94.09 8.50 8 3 -9 1.80 5.60 8 3 -9 -1.70 10.30 8 3 -9 0.70 3.00 -8 -3 9 4.70 4.10 7 3 -9 149.49 22.30 7 3 -9 128.19 13.50 7 3 -9 137.69 11.10 -7 -3 9 131.49 11.20 6 3 -9 171.18 14.10 6 3 -9 215.48 16.70 6 3 -9 203.98 22.30 -6 -3 9 186.68 14.40 5 3 -9 27.00 9.80 5 3 -9 65.69 9.30 -5 -3 9 58.09 7.50 4 3 -9 165.78 17.00 4 3 -9 139.79 13.20 3 3 -9 255.17 21.70 3 3 -9 262.67 19.40 -3 -3 9 240.48 18.60 2 3 -9 259.47 19.80 2 3 -9 269.37 21.40 -2 -3 9 265.57 19.70 1 3 -9 1644.74 99.59 1 3 -9 1586.54 99.39 -1 -3 9 1563.84 98.99 0 3 -9 1441.66 94.19 0 -3 9 1568.84 97.19 0 -3 9 1519.55 93.99 -1 3 -9 136.19 13.10 1 -3 9 149.88 13.40 1 -3 9 131.39 12.70 2 -3 9 71.39 9.50 2 -3 9 53.09 9.30 3 -3 9 -3.80 4.50 4 -3 9 129.89 13.50 5 -3 9 9.90 6.50 6 -3 9 186.88 17.40 7 -3 9 86.59 12.70 8 -3 9 186.08 18.50 9 -3 9 26.30 9.00 10 -3 9 3.70 7.70 11 -3 9 12.90 8.40 12 -3 9 -0.50 6.80 13 -3 9 8.40 8.60 14 2 -9 5.10 7.70 14 2 -9 1.60 14.90 13 2 -9 2.20 14.40 12 2 -9 41.00 9.90 12 2 -9 59.09 19.40 12 2 -9 67.29 5.60 -12 -2 9 40.70 4.30 11 2 -9 46.70 10.50 11 2 -9 31.40 17.90 -11 -2 9 56.19 6.10 10 2 -9 0.50 3.60 10 2 -9 20.10 7.10 10 2 -9 2.90 10.70 -10 -2 9 7.50 4.00 9 2 -9 48.00 15.50 9 2 -9 65.59 7.70 9 2 -9 57.99 10.00 -9 -2 9 69.19 7.80 8 2 -9 45.80 8.50 8 2 -9 41.80 13.00 8 2 -9 33.20 6.20 -8 -2 9 40.10 6.60 7 2 -9 43.90 8.20 7 2 -9 69.99 16.40 -7 -2 9 62.59 7.80 6 2 -9 69.19 9.60 6 2 -9 81.69 15.80 -6 -2 9 69.39 8.30 5 2 -9 175.58 19.30 5 2 -9 196.28 15.50 -5 -2 9 204.08 15.40 4 2 -9 1023.50 77.39 4 2 -9 1283.87 74.49 -4 -2 9 1228.18 73.99 3 2 -9 116.49 14.90 3 2 -9 86.99 9.40 -3 -2 9 88.39 9.40 2 2 -9 4.40 4.10 2 2 -9 0.70 4.30 -2 -2 9 1.10 4.30 1 2 -9 79.89 9.80 1 2 -9 82.79 12.30 -1 -2 9 75.69 9.50 0 2 -9 38.70 7.50 0 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10.50 7 10 -10 27.40 9.60 -7 -10 10 15.90 4.80 -7 -10 10 8.90 4.40 6 10 -10 10.10 8.70 6 10 -10 15.30 9.70 -6 -10 10 6.90 5.20 5 10 -10 1.20 7.60 5 10 -10 11.40 7.80 -5 -10 10 0.30 5.10 4 10 -10 1.00 6.60 4 10 -10 -10.20 5.80 -4 -10 10 3.40 5.20 3 10 -10 102.49 15.30 -3 -10 10 104.59 13.40 2 10 -10 9.00 6.90 2 10 -10 3.50 4.50 -2 -10 10 -8.20 4.60 1 10 -10 12.50 7.50 -1 -10 10 6.00 7.10 0 10 -10 81.09 13.10 0 -10 10 74.09 12.60 -1 10 -10 313.27 27.00 1 -10 10 339.87 27.40 -2 10 -10 39.60 10.00 2 -10 10 24.90 8.80 -3 10 -10 0.00 6.70 3 -10 10 -3.40 6.70 -4 10 -10 20.30 9.80 4 -10 10 24.70 8.90 5 -10 10 99.59 16.10 6 -10 10 12.20 9.40 7 -10 10 -0.40 6.40 8 -10 10 -2.20 8.20 8 -10 10 -1.00 3.80 9 -10 10 1.30 8.90 9 -10 10 8.00 5.50 10 -10 10 7.90 9.90 10 -10 10 -2.70 6.20 11 9 -10 25.00 14.70 11 9 -10 8.90 9.00 10 9 -10 25.30 9.40 10 9 -10 16.50 14.10 9 9 -10 43.60 11.70 9 9 -10 38.50 15.60 8 9 -10 9.70 9.10 8 9 -10 -11.20 10.10 -8 -9 10 5.20 3.10 -8 -9 10 1.50 2.50 7 9 -10 69.99 15.70 7 9 -10 76.79 14.10 -7 -9 10 66.99 8.00 -7 -9 10 73.59 7.60 6 9 -10 98.99 15.40 6 9 -10 98.09 17.40 -6 -9 10 69.89 9.40 5 9 -10 89.99 15.10 5 9 -10 140.59 18.10 -5 -9 10 99.89 11.90 4 9 -10 279.37 23.70 -4 -9 10 261.57 20.90 3 9 -10 280.17 23.90 3 9 -10 290.57 22.90 -3 -9 10 275.77 22.00 2 9 -10 51.49 8.50 2 9 -10 47.90 10.30 -2 -9 10 38.80 9.10 1 9 -10 33.00 5.40 1 9 -10 31.20 8.50 -1 -9 10 39.10 9.00 0 9 -10 10.20 7.30 0 -9 10 18.60 7.80 -1 9 -10 22.40 8.80 1 -9 10 20.60 7.90 -2 9 -10 12.10 7.20 2 -9 10 5.40 6.80 -3 9 -10 5.80 8.50 3 -9 10 6.90 8.00 -4 9 -10 3.00 7.10 4 -9 10 9.60 8.00 5 -9 10 63.59 13.00 6 -9 10 7.10 3.30 6 -9 10 9.40 8.00 7 -9 10 -2.00 6.50 8 -9 10 52.29 12.90 9 -9 10 46.10 13.40 10 -9 10 -5.00 9.00 11 -9 10 15.50 10.80 12 8 -10 13.70 15.60 12 8 -10 33.40 12.20 11 8 -10 -11.90 11.10 11 8 -10 10.00 8.90 10 8 -10 -1.30 7.90 10 8 -10 7.70 13.10 9 8 -10 9.50 11.70 9 8 -10 5.60 8.10 8 8 -10 1.70 9.40 8 8 -10 -1.40 7.00 -8 -8 10 13.90 2.90 -8 -8 10 0.60 2.90 7 8 -10 37.10 13.00 7 8 -10 17.90 8.10 -7 -8 10 17.90 4.50 -7 -8 10 10.30 4.70 6 8 -10 38.40 12.60 5 8 -10 3.00 6.40 5 8 -10 13.90 9.50 -5 -8 10 14.50 5.60 4 8 -10 4.70 6.00 4 8 -10 5.90 6.50 -4 -8 10 -1.70 4.40 3 8 -10 38.90 9.00 3 8 -10 32.50 8.50 -3 -8 10 25.80 7.00 2 8 -10 21.30 6.70 2 8 -10 32.80 9.40 -2 -8 10 11.80 6.40 1 8 -10 84.89 12.70 1 8 -10 71.59 7.70 -1 -8 10 57.39 10.20 0 8 -10 170.68 16.60 0 -8 10 129.89 16.30 -1 8 -10 -3.40 5.20 1 -8 10 -0.80 6.30 -2 8 -10 2.00 6.80 2 -8 10 3.60 6.80 -3 8 -10 446.96 32.40 3 -8 10 419.56 31.40 3 -8 10 374.46 26.10 -4 8 -10 31.60 10.10 4 -8 10 30.00 5.00 4 -8 10 23.50 8.90 5 -8 10 6.40 8.80 5 -8 10 7.60 4.30 6 -8 10 339.97 28.20 6 -8 10 297.27 21.60 7 -8 10 86.39 15.10 8 -8 10 81.69 15.00 9 -8 10 43.20 11.80 10 -8 10 5.10 9.60 11 -8 10 -3.50 8.20 12 7 -10 7.00 15.70 12 7 -10 3.70 8.80 11 7 -10 5.90 11.30 11 7 -10 8.80 8.60 10 7 -10 53.89 17.10 10 7 -10 47.40 11.80 9 7 -10 171.58 27.20 9 7 -10 186.58 19.20 8 7 -10 -5.00 6.80 8 7 -10 -19.00 8.20 -8 -7 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2.10 12.50 11 6 -10 3.60 6.80 11 6 -10 -8.40 12.80 10 6 -10 26.70 15.40 10 6 -10 46.80 11.00 9 6 -10 30.40 14.60 8 6 -10 75.69 13.00 8 6 -10 95.89 20.20 -8 -6 10 81.09 8.00 -8 -6 10 95.59 8.10 7 6 -10 -6.70 9.30 7 6 -10 -0.50 6.50 -7 -6 10 4.70 3.40 -7 -6 10 4.40 4.20 6 6 -10 112.19 18.30 6 6 -10 98.09 13.90 -6 -6 10 84.69 9.30 5 6 -10 65.99 13.60 5 6 -10 41.70 9.90 -5 -6 10 57.09 8.30 4 6 -10 79.49 12.00 4 6 -10 105.39 14.90 -4 -6 10 93.69 10.90 3 6 -10 6.00 6.30 3 6 -10 -4.10 5.30 -3 -6 10 -2.60 4.30 2 6 -10 27.10 7.80 2 6 -10 47.10 13.00 -2 -6 10 30.70 7.30 1 6 -10 32.00 8.40 1 6 -10 31.10 6.40 -1 -6 10 24.50 6.30 0 6 -10 113.79 12.60 0 -6 10 100.19 11.60 0 -6 10 105.59 13.30 -1 6 -10 673.73 46.90 1 -6 10 658.83 46.40 1 -6 10 718.13 45.80 -2 6 -10 13.00 7.00 2 -6 10 7.10 6.20 2 -6 10 25.40 6.20 -3 6 -10 11.80 6.40 3 -6 10 15.00 7.80 3 -6 10 15.20 5.30 4 -6 10 144.99 13.60 4 -6 10 197.08 17.60 5 -6 10 360.36 28.70 6 -6 10 0.20 7.70 7 -6 10 10.50 8.20 8 -6 10 8.10 7.60 9 -6 10 144.19 19.00 10 -6 10 85.79 15.60 11 -6 10 18.30 10.60 12 -6 10 2.20 8.50 13 5 -10 11.00 18.20 13 5 -10 13.00 9.80 12 5 -10 16.60 9.40 12 5 -10 -5.70 13.20 11 5 -10 19.90 14.80 11 5 -10 15.30 8.30 10 5 -10 -0.40 13.30 10 5 -10 3.90 7.70 9 5 -10 19.90 8.70 9 5 -10 28.20 16.70 -9 -5 10 33.60 4.40 -9 -5 10 34.40 4.10 8 5 -10 26.10 14.00 8 5 -10 21.10 8.30 -8 -5 10 15.00 4.80 -8 -5 10 23.20 4.00 7 5 -10 48.40 10.10 7 5 -10 35.60 12.90 -7 -5 10 38.10 6.50 -7 -5 10 56.79 6.50 6 5 -10 0.00 9.70 6 5 -10 1.20 6.10 -6 -5 10 11.90 5.30 5 5 -10 363.06 32.50 5 5 -10 423.86 30.20 -5 -5 10 418.96 27.70 4 5 -10 82.19 11.60 4 5 -10 104.49 15.20 -4 -5 10 78.29 10.10 3 5 -10 82.79 13.50 3 5 -10 121.29 13.80 -3 -5 10 96.69 10.60 2 5 -10 169.08 16.10 2 5 -10 172.38 16.20 -2 -5 10 202.48 15.80 1 5 -10 198.88 16.50 1 5 -10 215.38 18.10 -1 -5 10 204.98 16.80 0 5 -10 10.20 5.60 0 -5 10 -1.60 5.00 0 -5 10 0.50 4.60 -1 5 -10 673.63 44.90 1 -5 10 555.24 43.60 1 -5 10 724.43 44.40 -2 5 -10 47.80 9.60 2 -5 10 40.60 8.20 2 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-2 4 -10 8.70 5.90 2 -4 10 2.80 5.30 3 -4 10 317.57 25.00 4 -4 10 0.80 6.30 5 -4 10 143.29 15.40 6 -4 10 152.38 16.30 7 -4 10 49.90 10.90 8 -4 10 42.40 10.60 9 -4 10 -5.30 6.50 10 -4 10 6.20 8.00 11 -4 10 2.40 7.00 12 -4 10 2.30 8.20 13 -4 10 -2.60 8.70 14 3 -10 -5.30 16.40 14 3 -10 10.00 8.60 13 3 -10 1.80 17.00 12 3 -10 33.50 15.80 12 3 -10 51.29 11.10 11 3 -10 12.40 7.80 11 3 -10 16.60 15.40 -11 -3 10 22.00 3.30 10 3 -10 -5.80 3.10 10 3 -10 6.10 6.50 10 3 -10 -4.00 10.80 -10 -3 10 3.60 3.40 9 3 -10 17.20 7.00 -9 -3 10 20.80 5.30 8 3 -10 83.49 11.10 8 3 -10 44.20 14.80 -8 -3 10 59.49 8.00 7 3 -10 1.40 5.10 7 3 -10 -3.40 9.00 -7 -3 10 10.30 6.00 6 3 -10 54.59 9.30 6 3 -10 69.39 15.30 -6 -3 10 60.39 8.10 5 3 -10 14.60 5.90 5 3 -10 50.89 12.30 -5 -3 10 27.10 6.10 4 3 -10 608.54 43.10 4 3 -10 619.34 39.50 -4 -3 10 532.95 38.20 3 3 -10 59.89 9.00 3 3 -10 22.60 8.80 -3 -3 10 57.19 8.20 2 3 -10 74.69 10.40 2 3 -10 80.69 11.60 -2 -3 10 71.59 9.90 1 3 -10 28.00 6.90 1 3 -10 18.60 5.90 -1 -3 10 36.50 7.80 0 3 -10 42.80 8.20 0 -3 10 40.60 8.20 -1 3 -10 178.28 16.80 1 -3 10 209.08 17.10 2 -3 10 10.60 6.30 3 -3 10 302.87 23.60 4 -3 10 166.28 15.70 5 -3 10 22.00 7.40 6 -3 10 121.99 15.70 7 -3 10 3.20 6.40 8 -3 10 25.50 9.60 9 -3 10 16.80 8.80 10 -3 10 36.80 9.90 11 -3 10 7.80 7.60 12 -3 10 11.50 8.20 13 -3 10 42.40 11.60 14 2 -10 1.10 11.60 14 2 -10 5.80 7.80 13 2 -10 21.70 9.60 13 2 -10 23.70 16.60 12 2 -10 -5.30 12.80 12 2 -10 10.60 7.20 -12 -2 10 5.90 3.10 11 2 -10 49.70 18.50 11 2 -10 40.80 6.50 11 2 -10 37.50 9.50 -11 -2 10 42.20 5.80 10 2 -10 42.00 17.30 10 2 -10 61.99 10.70 -10 -2 10 74.69 7.80 9 2 -10 -5.20 5.10 -9 -2 10 10.20 4.90 8 2 -10 -4.40 10.50 8 2 -10 5.80 5.90 7 2 -10 126.19 12.80 7 2 -10 139.79 22.00 -7 -2 10 143.99 12.30 6 2 -10 -3.00 8.60 6 2 -10 10.60 4.70 -6 -2 10 3.20 4.30 5 2 -10 82.69 10.30 5 2 -10 79.59 14.80 -5 -2 10 92.49 10.30 4 2 -10 172.68 15.00 4 2 -10 177.68 18.40 -4 -2 10 187.08 14.80 3 2 -10 47.70 10.20 3 2 -10 42.20 7.50 -3 -2 10 31.80 6.90 2 2 -10 136.69 12.80 2 2 -10 143.99 14.50 -2 -2 10 143.29 12.80 1 2 -10 583.44 39.40 1 2 -10 586.84 39.20 -1 -2 10 570.64 39.00 0 2 -10 682.53 44.60 0 -2 10 649.43 44.30 1 -2 10 77.69 10.80 2 -2 10 101.49 12.70 3 -2 10 208.08 18.20 4 -2 10 -8.60 5.60 5 -2 10 124.49 15.00 6 -2 10 53.29 10.30 7 -2 10 8.70 7.10 8 -2 10 81.69 12.50 9 -2 10 6.50 7.40 10 -2 10 36.40 9.20 11 -2 10 6.90 7.40 12 -2 10 5.50 8.20 13 -2 10 29.40 10.50 14 1 -10 0.30 13.60 13 1 -10 11.50 7.60 13 1 -10 8.80 13.80 -13 -1 10 12.50 3.70 12 1 -10 23.90 8.40 12 1 -10 12.10 15.20 -12 -1 10 30.80 5.40 11 1 -10 8.50 13.00 11 1 -10 -0.60 5.70 10 1 -10 39.50 16.90 10 1 -10 41.00 8.50 -10 -1 10 38.00 6.90 9 1 -10 141.49 13.70 -9 -1 10 141.89 12.60 8 1 -10 373.76 26.60 8 1 -10 339.67 34.00 -8 -1 10 380.96 25.80 7 1 -10 193.88 16.00 7 1 -10 152.18 23.40 -7 -1 10 210.28 15.80 6 1 -10 15.00 9.70 6 1 -10 15.70 5.40 -6 -1 10 21.20 6.20 5 1 -10 86.59 15.60 5 1 -10 101.69 10.00 -5 -1 10 91.49 9.90 4 1 -10 56.29 7.90 4 1 -10 56.29 11.60 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14 50.99 14.60 9 -7 14 -7.60 8.60 10 6 -14 -6.20 11.40 10 6 -14 10.10 8.90 -10 -6 14 16.10 5.90 9 6 -14 34.30 14.80 9 6 -14 28.30 9.60 -9 -6 14 15.00 5.80 8 6 -14 117.89 16.90 8 6 -14 124.79 22.50 -8 -6 14 125.49 12.70 7 6 -14 8.90 10.40 7 6 -14 16.20 8.20 -7 -6 14 6.60 6.30 6 6 -14 -4.80 8.90 6 6 -14 -0.20 6.50 -6 -6 14 3.20 6.40 5 6 -14 2.00 9.30 5 6 -14 2.40 6.90 -5 -6 14 2.00 6.00 4 6 -14 6.50 7.70 4 6 -14 1.70 7.50 -4 -6 14 4.80 6.40 3 6 -14 17.00 7.30 -3 -6 14 18.30 8.00 2 6 -14 32.10 8.00 -2 -6 14 38.50 9.80 1 6 -14 14.50 9.10 -1 -6 14 18.60 8.30 0 6 -14 62.09 12.80 0 -6 14 52.89 11.50 -1 6 -14 8.70 8.10 1 -6 14 18.80 8.60 2 -6 14 29.30 9.80 3 -6 14 29.70 9.30 4 -6 14 81.19 14.20 5 -6 14 58.19 13.70 6 -6 14 7.70 8.10 7 -6 14 -8.00 8.40 8 -6 14 13.60 10.20 9 -6 14 40.10 12.60 10 -6 14 1.20 10.80 11 5 -14 30.90 10.60 11 5 -14 33.70 17.30 10 5 -14 1.80 13.10 10 5 -14 0.30 6.70 -10 -5 14 -2.80 4.60 9 5 -14 11.70 12.20 9 5 -14 -0.90 6.60 -9 -5 14 -6.00 4.90 8 5 -14 13.50 8.00 8 5 -14 21.20 13.50 -8 -5 14 9.90 5.90 7 5 -14 2.40 10.30 -7 -5 14 17.90 6.50 6 5 -14 22.30 12.30 6 5 -14 23.30 8.40 -6 -5 14 5.40 6.50 5 5 -14 31.60 8.50 5 5 -14 33.70 12.10 -5 -5 14 14.50 6.90 4 5 -14 24.80 7.70 4 5 -14 18.30 9.30 -4 -5 14 24.50 8.30 3 5 -14 131.39 16.80 3 5 -14 140.79 15.60 -3 -5 14 137.99 16.60 2 5 -14 23.10 7.50 2 5 -14 28.90 9.00 -2 -5 14 12.70 7.70 1 5 -14 2.30 7.50 -1 -5 14 3.50 7.30 0 5 -14 96.49 14.80 0 -5 14 97.29 14.50 1 -5 14 14.60 11.80 2 -5 14 84.39 14.10 3 -5 14 65.39 13.40 4 -5 14 1.20 8.20 5 -5 14 1.90 8.50 6 -5 14 1.40 8.40 7 -5 14 4.20 7.80 8 -5 14 50.19 13.20 9 -5 14 20.00 9.90 10 -5 14 63.29 15.00 11 4 -14 -1.80 13.90 11 4 -14 16.90 8.40 -11 -4 14 -8.30 5.60 10 4 -14 13.80 13.60 10 4 -14 30.40 8.80 -10 -4 14 5.80 5.20 9 4 -14 -14.30 10.10 -9 -4 14 0.30 5.00 8 4 -14 5.20 11.40 8 4 -14 2.80 6.60 -8 -4 14 -8.30 5.10 7 4 -14 9.10 6.30 7 4 -14 4.30 10.50 -7 -4 14 21.00 7.20 6 4 -14 -1.20 8.70 6 4 -14 8.00 6.40 -6 -4 14 1.80 6.10 5 4 -14 -2.10 8.50 5 4 -14 5.20 6.80 -5 -4 14 7.60 7.20 4 4 -14 156.88 16.50 4 4 -14 171.28 19.00 -4 -4 14 150.48 16.00 3 4 -14 140.29 17.50 3 4 -14 138.59 16.70 -3 -4 14 161.78 15.30 2 4 -14 6.70 7.00 2 4 -14 13.60 6.90 -2 -4 14 10.30 7.30 1 4 -14 11.50 8.00 -1 -4 14 6.10 6.80 0 4 -14 257.77 23.50 0 -4 14 260.77 22.60 1 -4 14 221.08 20.80 2 -4 14 26.00 10.20 3 -4 14 8.40 7.40 4 -4 14 16.00 8.50 5 -4 14 69.09 13.20 6 -4 14 85.59 14.90 7 -4 14 27.90 10.90 8 -4 14 7.10 9.70 9 -4 14 7.00 8.80 10 -4 14 8.60 9.70 11 3 -14 57.29 19.50 11 3 -14 42.80 10.80 10 3 -14 57.89 10.60 10 3 -14 21.50 13.80 -10 -3 14 17.70 6.20 9 3 -14 20.50 14.10 9 3 -14 43.60 9.40 -9 -3 14 22.00 6.80 8 3 -14 13.20 6.70 8 3 -14 1.10 11.80 -8 -3 14 2.80 5.60 7 3 -14 52.99 10.20 7 3 -14 62.39 16.10 -7 -3 14 44.00 9.10 6 3 -14 38.50 14.00 6 3 -14 45.80 9.80 -6 -3 14 68.69 10.60 5 3 -14 11.80 9.50 5 3 -14 25.10 8.00 -5 -3 14 16.40 7.30 4 3 -14 94.69 13.70 4 3 -14 142.79 18.90 -4 -3 14 100.69 13.30 3 3 -14 29.00 9.60 3 3 -14 47.60 9.90 -3 -3 14 24.70 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51.49 11.30 4 -2 14 0.60 7.00 5 -2 14 0.90 8.00 6 -2 14 8.10 7.90 7 -2 14 139.09 19.00 8 -2 14 206.98 21.70 9 -2 14 57.89 13.20 10 -2 14 11.50 9.30 12 1 -14 15.20 7.30 12 1 -14 38.10 18.70 -12 -1 14 23.60 6.60 11 1 -14 -1.20 5.30 11 1 -14 6.80 14.30 -11 -1 14 0.00 4.90 10 1 -14 -2.30 5.80 10 1 -14 18.60 14.20 -10 -1 14 8.60 6.40 9 1 -14 -13.60 8.80 9 1 -14 1.50 5.70 -9 -1 14 7.30 6.60 8 1 -14 7.40 5.60 8 1 -14 7.10 12.40 -8 -1 14 2.50 6.90 7 1 -14 27.60 11.60 7 1 -14 21.40 6.90 -7 -1 14 18.70 7.60 6 1 -14 104.19 12.50 6 1 -14 106.29 22.10 -6 -1 14 81.59 12.40 5 1 -14 298.47 24.50 5 1 -14 341.37 29.70 -5 -1 14 330.07 25.50 4 1 -14 7.70 6.00 4 1 -14 27.90 10.30 -4 -1 14 13.00 7.60 3 1 -14 78.69 11.50 3 1 -14 53.59 12.30 -3 -1 14 73.59 11.80 2 1 -14 86.39 13.40 -2 -1 14 57.89 10.80 -1 -1 14 1.10 6.30 0 -1 14 50.69 10.30 1 -1 14 12.00 7.80 2 -1 14 29.50 9.20 3 -1 14 172.68 18.00 4 -1 14 505.95 37.90 5 -1 14 227.08 21.90 6 -1 14 25.60 10.20 7 -1 14 66.79 13.80 8 -1 14 34.60 11.60 9 -1 14 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6 14 90.49 15.50 4 6 14 62.19 14.80 4 6 14 39.70 11.50 5 6 14 19.70 10.50 5 6 14 14.00 9.10 6 6 14 -6.10 10.00 6 6 14 4.20 9.20 7 6 14 24.90 14.50 7 6 14 5.90 8.90 8 6 14 29.40 11.70 8 6 14 21.50 14.90 9 6 14 150.48 26.30 9 6 14 90.89 16.60 10 -7 -14 19.80 12.00 -10 7 14 15.30 10.50 9 -7 -14 22.50 14.00 -9 7 14 40.10 12.10 8 -7 -14 2.00 10.10 -8 7 14 25.90 11.00 -7 7 14 -0.30 9.60 6 -7 -14 41.30 12.50 -6 7 14 36.30 11.00 5 -7 -14 183.38 21.20 -5 7 14 173.68 18.90 -4 7 14 99.89 15.10 -3 7 14 9.20 4.50 -3 7 14 -3.90 3.10 -3 7 14 12.70 8.50 -2 7 14 5.80 5.40 -2 7 14 11.20 9.70 -1 7 14 9.10 6.20 -1 7 14 -3.00 7.30 0 7 14 18.50 8.90 0 7 14 19.20 7.90 1 7 14 4.40 7.90 1 7 14 5.10 7.80 2 7 14 55.69 12.60 2 7 14 48.60 11.80 3 7 14 -1.30 6.90 3 7 14 -5.60 7.40 4 7 14 9.10 9.50 5 7 14 7.00 10.90 5 7 14 4.10 9.30 6 7 14 89.39 15.20 6 7 14 88.09 18.30 7 7 14 52.29 15.70 7 7 14 27.60 11.10 8 7 14 63.79 18.00 8 7 14 36.10 12.00 9 7 14 166.28 20.80 9 7 14 135.89 24.30 10 -8 -14 42.60 16.40 -10 8 14 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12.50 3 -7 15 106.49 17.30 4 -7 15 60.19 13.40 5 -7 15 19.90 9.90 6 -7 15 2.70 8.00 7 -7 15 7.10 9.50 8 -7 15 9.70 9.80 10 6 -15 6.00 13.50 10 6 -15 7.80 9.00 -10 -6 15 -0.30 4.50 9 6 -15 7.30 8.60 9 6 -15 -3.00 11.10 -9 -6 15 -11.20 4.40 8 6 -15 12.20 8.00 8 6 -15 15.10 12.10 -8 -6 15 3.00 6.30 7 6 -15 -0.80 7.10 7 6 -15 5.50 11.00 -7 -6 15 -4.80 6.60 6 6 -15 -11.80 10.00 6 6 -15 -5.50 7.40 -6 -6 15 0.20 6.60 5 6 -15 27.40 9.60 5 6 -15 12.00 9.30 -5 -6 15 6.70 7.20 4 6 -15 41.20 10.70 4 6 -15 72.89 13.20 -4 -6 15 41.50 9.70 3 6 -15 39.80 11.60 3 6 -15 39.10 10.20 -3 -6 15 55.39 10.70 2 6 -15 56.19 13.00 -2 -6 15 82.09 13.60 1 6 -15 225.38 22.60 -1 -6 15 230.08 21.60 0 6 -15 42.30 12.10 0 -6 15 29.70 10.20 -1 6 -15 46.80 11.90 1 -6 15 53.29 12.00 2 -6 15 7.80 8.00 3 -6 15 10.10 8.70 4 -6 15 -7.70 7.10 5 -6 15 11.50 8.90 6 -6 15 16.70 10.80 7 -6 15 13.30 9.20 8 -6 15 20.30 11.10 9 -6 15 17.50 12.20 10 5 -15 57.49 12.00 10 5 -15 5.80 14.70 -10 -5 15 15.40 5.50 9 5 -15 1.30 12.00 9 5 -15 7.30 7.40 -9 -5 15 6.30 5.50 8 5 -15 26.00 12.80 8 5 -15 21.10 8.60 7 5 -15 6.70 11.10 7 5 -15 7.80 7.40 -7 -5 15 22.40 7.80 6 5 -15 18.30 8.70 6 5 -15 17.50 11.30 -6 -5 15 26.90 8.60 5 5 -15 8.40 7.30 5 5 -15 8.40 8.80 -5 -5 15 6.20 6.20 4 5 -15 43.10 11.80 4 5 -15 21.20 10.20 -4 -5 15 30.70 9.20 3 5 -15 91.79 22.20 3 5 -15 79.09 13.30 -3 -5 15 75.79 12.60 2 5 -15 125.49 13.90 2 5 -15 90.59 16.90 -2 -5 15 97.69 14.30 1 5 -15 122.99 17.50 0 5 -15 194.58 19.70 0 -5 15 186.38 19.10 1 -5 15 53.39 12.50 2 -5 15 61.49 12.70 3 -5 15 52.79 12.00 4 -5 15 101.09 16.40 5 -5 15 57.39 12.70 6 -5 15 113.79 17.50 7 -5 15 50.09 13.40 8 -5 15 2.10 9.70 9 -5 15 -0.50 8.70 10 4 -15 1.80 7.40 10 4 -15 0.50 12.20 -10 -4 15 0.50 5.10 9 4 -15 7.00 7.10 9 4 -15 10.30 13.00 -9 -4 15 -2.60 5.70 8 4 -15 28.60 9.60 8 4 -15 8.60 12.20 -8 -4 15 18.40 6.80 7 4 -15 22.40 9.90 7 4 -15 24.40 11.90 -7 -4 15 21.20 7.80 6 4 -15 15.00 11.40 6 4 -15 15.30 7.30 -6 -4 15 13.40 7.90 5 4 -15 -0.60 7.40 5 4 -15 5.40 7.20 -5 -4 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-8 14 9 -1.01 0.00 7 14 9 0.07 0.00 -3 -16 10 -0.30 0.00 11 -10 10 0.27 0.00 12 -8 10 0.64 0.00 7 -5 10 -1.35 0.00 13 -5 10 -0.47 0.00 10 1 10 1.62 0.00 -14 5 10 0.17 0.00 -13 8 10 -0.31 0.00 -4 9 10 -0.74 0.00 5 10 10 0.17 0.00 -4 16 10 0.07 0.00 2 16 10 0.34 0.00 0 -16 11 -0.24 0.00 -8 -13 11 0.08 0.00 -9 -12 11 -0.50 0.00 -10 -11 11 -0.30 0.00 11 -9 11 -0.14 0.00 -12 -8 11 -0.02 0.00 7 -3 11 0.86 0.00 13 -2 11 -0.29 0.00 -14 -1 11 0.60 0.00 13 -1 11 0.23 0.00 -14 0 11 0.48 0.00 13 0 11 0.35 0.00 -14 2 11 -0.38 0.00 -12 9 11 -0.29 0.00 -3 -15 12 -0.45 0.00 5 -14 12 -0.75 0.00 -7 -13 12 0.01 0.00 8 -12 12 0.36 0.00 -12 -7 12 0.09 0.00 8 -6 12 1.30 0.00 -13 -4 12 1.38 0.00 5 -4 12 0.25 0.00 7 -3 12 -0.99 0.00 6 -2 12 -0.27 0.00 12 3 12 0.50 0.00 -13 5 12 -0.23 0.00 -10 11 12 -0.12 0.00 8 11 12 0.23 0.00 -9 12 12 -0.10 0.00 7 12 12 0.11 0.00 -6 14 12 0.51 0.00 4 14 12 0.27 0.00 -3 15 12 -1.01 0.00 1 15 12 -0.40 0.00 -6 -13 13 0.23 0.00 8 -11 13 -0.02 0.00 10 -8 13 -0.01 0.00 3 -5 13 -1.80 0.00 4 -3 13 1.32 0.00 -13 -1 13 0.04 0.00 -13 0 13 -0.04 0.00 -13 1 13 0.23 0.00 -13 2 13 0.85 0.00 -2 5 13 0.08 0.00 10 7 13 0.51 0.00 -10 10 13 0.00 0.00 8 10 13 0.08 0.00 -9 11 13 -0.58 0.00 7 11 13 0.51 0.00 -8 12 13 0.08 0.00 6 12 13 0.24 0.00 -4 14 13 -0.60 0.00 2 14 13 0.09 0.00 -4 -13 14 0.05 0.00 -6 -12 14 -0.17 0.00 -10 -8 14 -0.04 0.00 4 -8 14 -0.54 0.00 -11 -6 14 -0.18 0.00 -12 -3 14 -0.22 0.00 2 -3 14 -1.63 0.00 11 -2 14 0.27 0.00 11 -1 14 -0.33 0.00 11 0 14 -0.51 0.00 8 1 14 -0.37 0.00 11 1 14 0.33 0.00 2 2 14 -0.12 0.00 1 3 14 2.16 0.00 -12 4 14 0.34 0.00 -1 4 14 1.04 0.00 10 5 14 0.30 0.00 -11 7 14 -0.18 0.00 -9 10 14 -0.46 0.00 7 10 14 -0.24 0.00 -8 11 14 -0.35 0.00 6 11 14 0.19 0.00 -5 13 14 0.17 0.00 0 -13 15 -0.05 0.00 -6 -11 15 -0.32 0.00 -9 -8 15 1.29 0.00 -11 -4 15 -0.27 0.00 10 -3 15 1.13 0.00 0 -2 15 -0.34 0.00 0 -1 15 -0.40 0.00 -1 1 15 0.10 0.00 10 2 15 -0.28 0.00 -11 5 15 0.16 0.00 -10 7 15 0.01 0.00 -5 12 15 -1.62 0.00 -4 -11 16 0.32 0.00 -6 -10 16 -0.05 0.00 5 -10 16 -0.01 0.00 -7 -9 16 0.25 0.00 6 -9 16 0.37 0.00 -8 -8 16 0.61 0.00 7 -8 16 -0.34 0.00 8 -6 16 0.30 0.00 9 -3 16 -0.29 0.00 9 2 16 -0.07 0.00 -10 5 16 -0.44 0.00 -9 7 16 -0.03 0.00 7 7 16 -0.17 0.00 4 10 16 -0.17 0.00 -8 -6 17 1.20 0.00 -9 -4 17 -0.06 0.00 8 -3 17 -1.02 0.00 8 -2 17 -1.08 0.00 8 1 17 0.11 0.00 8 2 17 -0.52 0.00 -9 5 17 -0.25 0.00 7 5 17 0.79 0.00 -7 8 17 0.09 0.00 -4 10 17 0.24 0.00 -2 -9 18 0.05 0.00 0 -9 18 -0.11 0.00 1 -9 18 -0.36 0.00 3 -8 18 0.18 0.00 5 -6 18 -0.47 0.00 -8 -3 18 -0.21 0.00 -8 4 18 0.03 0.00 6 4 18 0.18 0.00 -6 7 18 -0.08 0.00 -2 9 18 0.73 0.00 -1 9 18 0.09 0.00 0 9 18 -0.30 0.00 -2 -7 19 0.18 0.00 0 -7 19 0.25 0.00 1 -7 19 -0.23 0.00 -4 -6 19 0.06 0.00 -6 -4 19 -0.72 0.00 5 -2 19 -0.20 0.00 -7 -1 19 0.74 0.00 5 -1 19 -0.32 0.00 -7 0 19 0.29 0.00 -7 1 19 0.16 0.00 5 1 19 1.17 0.00 -7 2 19 0.31 0.00 5 2 19 1.31 0.00 -6 4 19 0.33 0.00 4 4 19 0.43 0.00 3 5 19 0.69 0.00 -4 6 19 -0.08 0.00 2 6 19 -0.56 0.00 -2 7 19 -0.12 0.00 -1 7 19 0.22 0.00 0 7 19 0.49 0.00 -2 -4 20 0.09 0.00 0 -4 20 0.50 0.00 1 -4 20 0.37 0.00 2 -3 20 -0.35 0.00 -4 -2 20 0.09 0.00 -4 2 20 0.75 0.00 2 2 20 0.00 0.00 -4 3 20 0.62 0.00 -2 4 20 -0.04 0.00 -1 4 20 -0.77 0.00 0 4 20 -0.93 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 230318) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 776 112 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 1.657 3 0 0 4.977 0 1 0 1.413 0 -4 1 5.797 0 -2 1 3.100 -1 -1 1 2.511 0 -1 1 1.908 -3 0 1 5.064 0 0 1 1.293 -3 1 1 5.208 0 1 1 1.922 1 -3 2 5.223 -2 -2 2 5.027 2 0 2 4.332 -2 1 2 4.279 1 1 2 3.495 -2 2 2 4.900 4 -4 3 9.575 5 -3 3 10.185 -1 0 4 5.337 3 -1 6 9.581 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL A_a.res in P-1 CELL 12.3217 14.4239 15.7850 90.29 93.57 92.23 SPGR P-1 # Solvent Accessible Volume = 773 # Electrons Found in S.A.V. = 112 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.830 0.849 0.175 ! 3.31 eA-3 C102 0.923 0.878 0.301 ! 2.88 eA-3 C103 0.858 0.773 0.196 ! 2.78 eA-3 C104 0.237 0.986 0.070 ! 2.62 eA-3 C105 0.155 0.849 0.044 ! 2.52 eA-3 C106 0.873 0.909 0.242 ! 2.52 eA-3 C107 0.251 0.858 0.082 ! 2.43 eA-3 C108 0.938 0.780 0.279 ! 2.38 eA-3 C109 0.110 0.906 0.017 ! 2.25 eA-3 C110 0.142 0.960 0.036 ! 2.23 eA-3 Q111 0.452 0.645 0.299 ! 0.77 eA-3 Q112 0.474 0.233 0.465 ! 0.76 eA-3 Q113 0.723 0.102 0.204 ! 0.65 eA-3 Q114 1.002 0.215 0.362 ! 0.65 eA-3 Q115 0.975 0.478 0.285 ! 0.64 eA-3 Q116 0.877 0.233 0.191 ! 0.63 eA-3 Q117 0.185 0.492 0.128 ! 0.60 eA-3 Q118 0.575 0.033 0.061 ! 0.59 eA-3 Q119 0.609 0.868 0.410 ! 0.57 eA-3 Q120 0.819 0.395 0.122 ! 0.55 eA-3 Q121 0.184 0.160 0.409 ! 0.55 eA-3 Q122 0.060 0.332 0.067 ! 0.54 eA-3 Q123 0.439 0.059 0.260 ! 0.54 eA-3 Q124 0.455 0.131 0.131 ! 0.54 eA-3 Q125 0.472 0.952 0.142 ! 0.54 eA-3 Q126 0.236 0.546 0.267 ! 0.53 eA-3 Q127 0.484 0.947 0.425 ! 0.53 eA-3 Q128 0.513 0.975 0.119 ! 0.52 eA-3 Q129 0.514 0.831 0.019 ! 0.52 eA-3 Q130 0.358 0.774 0.266 ! 0.51 eA-3 Q131 0.918 0.378 0.359 ! 0.51 eA-3 Q132 0.548 0.457 0.076 ! 0.51 eA-3 Q133 0.577 0.757 0.095 ! 0.50 eA-3 Q134 0.563 0.074 0.300 ! 0.50 eA-3 ) ; _shelx_fab_checksum 86240 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.39349(6) 0.35805(5) 0.21525(5) 0.0263(2) Uani 1 1 d . . . . . K1 K 0.66962(5) 0.31026(5) 0.33723(5) 0.0521(2) Uani 1 1 d . . . . . N1 N 0.46161(16) 0.29843(13) 0.11457(12) 0.0259(4) Uani 1 1 d . . . . . N2 N 0.23853(16) 0.32599(14) 0.16716(13) 0.0290(5) Uani 1 1 d . . . . . O1 O 0.43079(15) 0.48203(11) 0.25673(10) 0.0321(4) Uani 1 1 d . . . . . O2 O 0.45363(14) 0.31145(10) 0.32334(10) 0.0299(4) Uani 1 1 d . . . . . O3 O 0.7735(2) 0.4542(2) 0.41800(19) 0.0821(8) Uani 1 1 d . . . . . O4 O 0.7854(2) 0.1820(2) 0.4220(2) 0.0905(9) Uani 1 1 d . . . . . C1 C 0.50444(19) 0.45548(15) 0.51793(15) 0.0238(5) Uani 1 1 d . U . . . C2 C 0.49038(19) 0.37532(16) 0.46470(15) 0.0263(5) Uani 1 1 d . U . . . C3 C 0.4975(2) 0.28725(16) 0.50194(15) 0.0295(6) Uani 1 1 d . U . . . H3 H 0.488063 0.234702 0.467479 0.035 Uiso 1 1 calc R U . . . C4 C 0.5182(2) 0.27656(16) 0.58890(16) 0.0312(6) Uani 1 1 d . U . . . C5 C 0.5338(2) 0.35532(16) 0.64025(16) 0.0297(6) Uani 1 1 d . U . . . H5 H 0.548709 0.348461 0.698310 0.036 Uiso 1 1 calc R U . . . C6 C 0.52750(19) 0.44452(15) 0.60645(15) 0.0249(5) Uani 1 1 d . U . . . C7 C 0.46600(19) 0.38710(15) 0.37549(15) 0.0254(5) Uani 1 1 d . U . . . C8 C 0.45664(19) 0.47411(16) 0.34020(15) 0.0252(5) Uani 1 1 d . U . . . C9 C 0.5179(3) 0.17999(17) 0.63022(17) 0.0416(7) Uani 1 1 d . U . . . C10 C 0.5204(4) 0.1022(2) 0.5652(2) 0.0785(13) Uani 1 1 d . U . . . H10A H 0.529371 0.044273 0.593903 0.118 Uiso 1 1 calc R U . . . H10B H 0.580091 0.113789 0.529879 0.118 Uiso 1 1 calc R U . . . H10C H 0.453380 0.099533 0.530688 0.118 Uiso 1 1 calc R U . . . C11 C 0.6189(4) 0.1715(2) 0.6900(3) 0.0861(13) Uani 1 1 d . U . . . H11A H 0.618813 0.217329 0.734326 0.129 Uiso 1 1 calc R U . . . H11B H 0.682877 0.181005 0.658915 0.129 Uiso 1 1 calc R U . . . H11C H 0.618766 0.110701 0.714580 0.129 Uiso 1 1 calc R U . . . C12 C 0.4196(4) 0.1694(3) 0.6807(3) 0.1055(18) Uani 1 1 d . U . . . H12A H 0.355231 0.169198 0.643214 0.158 Uiso 1 1 calc R U . . . H12B H 0.418728 0.220082 0.720262 0.158 Uiso 1 1 calc R U . . . H12C H 0.421768 0.111947 0.711190 0.158 Uiso 1 1 calc R U . . . C13 C 0.5744(2) 0.27953(16) 0.12741(15) 0.0280(5) Uani 1 1 d . U . . . C14 C 0.6541(2) 0.35145(18) 0.12096(17) 0.0361(6) Uani 1 1 d . U . . . C15 C 0.7617(2) 0.3329(2) 0.14334(19) 0.0470(7) Uani 1 1 d . U . . . H15 H 0.814853 0.380137 0.140109 0.056 Uiso 1 1 calc R U . . . C16 C 0.7919(2) 0.2468(2) 0.1701(2) 0.0498(8) Uani 1 1 d . U . . . H16 H 0.864518 0.236085 0.184893 0.060 Uiso 1 1 calc R U . . . C17 C 0.7139(2) 0.1764(2) 0.17484(19) 0.0454(7) Uani 1 1 d . U . . . H17 H 0.734951 0.118030 0.192502 0.054 Uiso 1 1 calc R U . . . C18 C 0.6041(2) 0.19031(17) 0.15388(16) 0.0342(6) Uani 1 1 d . U . . . C19 C 0.6255(2) 0.44722(19) 0.0886(2) 0.0465(7) Uani 1 1 d . U . . . H19 H 0.546133 0.448337 0.080122 0.056 Uiso 1 1 calc R U . . . C20 C 0.6734(3) 0.4646(2) 0.0023(2) 0.0668(10) Uani 1 1 d . U . . . H20A H 0.652903 0.524337 -0.018378 0.100 Uiso 1 1 calc R U . . . H20B H 0.645985 0.417410 -0.037354 0.100 Uiso 1 1 calc R U . . . H20C H 0.751323 0.463051 0.008704 0.100 Uiso 1 1 calc R U . . . C21 C 0.6623(3) 0.5238(2) 0.1505(2) 0.0667(10) Uani 1 1 d . U . . . H21A H 0.739398 0.521454 0.163043 0.100 Uiso 1 1 calc R U . . . H21B H 0.625287 0.515929 0.201848 0.100 Uiso 1 1 calc R U . . . H21C H 0.645684 0.582704 0.125925 0.100 Uiso 1 1 calc R U . . . C22 C 0.5199(2) 0.11172(17) 0.16277(19) 0.0418(7) Uani 1 1 d . U . . . H22 H 0.452474 0.129456 0.131963 0.050 Uiso 1 1 calc R U . . . C23 C 0.4957(3) 0.09813(19) 0.2551(2) 0.0535(9) Uani 1 1 d . U . . . H23A H 0.560121 0.079422 0.286781 0.080 Uiso 1 1 calc R U . . . H23B H 0.438980 0.051028 0.258953 0.080 Uiso 1 1 calc R U . . . H23C H 0.472543 0.155343 0.278100 0.080 Uiso 1 1 calc R U . . . C24 C 0.5539(3) 0.0209(2) 0.1239(2) 0.0614(9) Uani 1 1 d . U . . . H24A H 0.570858 0.031118 0.066038 0.092 Uiso 1 1 calc R U . . . H24B H 0.495369 -0.024829 0.125568 0.092 Uiso 1 1 calc R U . . . H24C H 0.616903 -0.000691 0.155590 0.092 Uiso 1 1 calc R U . . . C25 C 0.4658(2) 0.2359(2) -0.03067(17) 0.0416(7) Uani 1 1 d . U . . . H25A H 0.523235 0.279497 -0.043410 0.062 Uiso 1 1 calc R U . . . H25B H 0.415866 0.227725 -0.079524 0.062 Uiso 1 1 calc R U . . . H25C H 0.496130 0.177388 -0.015762 0.062 Uiso 1 1 calc R U . . . C26 C 0.4062(2) 0.27208(16) 0.04303(15) 0.0290(5) Uani 1 1 d . U . . . C27 C 0.2933(2) 0.27390(17) 0.03109(16) 0.0320(6) Uani 1 1 d . U . . . H27 H 0.265351 0.258889 -0.023549 0.038 Uiso 1 1 calc R U . . . C28 C 0.2153(2) 0.29481(17) 0.08854(17) 0.0326(6) Uani 1 1 d . U . . . C29 C 0.0972(2) 0.2780(2) 0.0565(2) 0.0507(8) Uani 1 1 d . U . . . H29A H 0.064438 0.229625 0.088998 0.076 Uiso 1 1 calc R U . . . H29B H 0.094105 0.259851 -0.002242 0.076 Uiso 1 1 calc R U . . . H29C H 0.058600 0.333975 0.062429 0.076 Uiso 1 1 calc R U . . . C30 C 0.1507(2) 0.33765(19) 0.22168(17) 0.0356(6) Uani 1 1 d . U . . . C31 C 0.0992(2) 0.4222(2) 0.22418(18) 0.0438(7) Uani 1 1 d . U . . . C32 C 0.0139(2) 0.4300(3) 0.2780(2) 0.0563(8) Uani 1 1 d . U . . . H32 H -0.022382 0.485288 0.279420 0.068 Uiso 1 1 calc R U . . . C33 C -0.0174(2) 0.3580(3) 0.3287(2) 0.0590(9) Uani 1 1 d . U . . . H33 H -0.075326 0.364259 0.363135 0.071 Uiso 1 1 calc R U . . . C34 C 0.0365(3) 0.2776(3) 0.3286(2) 0.0574(9) Uani 1 1 d . U . . . H34 H 0.016308 0.229916 0.364489 0.069 Uiso 1 1 calc R U . . . C35 C 0.1217(2) 0.2650(2) 0.27553(19) 0.0457(7) Uani 1 1 d . U . . . C36 C 0.1339(3) 0.5052(2) 0.1722(2) 0.0579(9) Uani 1 1 d . U . . . H36 H 0.189085 0.485008 0.134806 0.069 Uiso 1 1 calc R U . . . C37 C 0.0385(4) 0.5408(3) 0.1161(3) 0.0844(13) Uani 1 1 d . U . . . H37A H -0.015289 0.564012 0.151298 0.127 Uiso 1 1 calc R U . . . H37B H 0.006717 0.490987 0.081130 0.127 Uiso 1 1 calc R U . . . H37C H 0.064410 0.589774 0.080671 0.127 Uiso 1 1 calc R U . . . C38 C 0.1851(3) 0.5823(3) 0.2285(3) 0.0787(12) Uani 1 1 d . U . . . H38A H 0.134113 0.600653 0.268465 0.118 Uiso 1 1 calc R U . . . H38B H 0.204267 0.634485 0.194232 0.118 Uiso 1 1 calc R U . . . H38C H 0.249238 0.560762 0.258621 0.118 Uiso 1 1 calc R U . . . C39 C 0.1800(3) 0.1746(2) 0.2800(2) 0.0609(9) Uani 1 1 d . U . . . H39 H 0.236082 0.177650 0.238565 0.073 Uiso 1 1 calc R U . . . C40 C 0.2369(3) 0.1604(3) 0.3671(3) 0.0777(12) Uani 1 1 d . U . . . H40A H 0.291536 0.208893 0.378269 0.117 Uiso 1 1 calc R U . . . H40B H 0.270461 0.101391 0.368299 0.117 Uiso 1 1 calc R U . . . H40C H 0.184553 0.161842 0.409586 0.117 Uiso 1 1 calc R U . . . C41 C 0.1021(4) 0.0915(3) 0.2555(3) 0.0974(15) Uani 1 1 d . U . . . H41A H 0.047813 0.085282 0.296429 0.146 Uiso 1 1 calc R U . . . H41B H 0.142383 0.035912 0.254558 0.146 Uiso 1 1 calc R U . . . H41C H 0.067399 0.101465 0.200353 0.146 Uiso 1 1 calc R U . . . C42 C 0.7971(3) 0.4543(3) 0.5084(3) 0.0825(12) Uani 1 1 d . U . . . H42A H 0.869891 0.433063 0.521946 0.099 Uiso 1 1 calc R U . . . H42B H 0.745489 0.413625 0.535666 0.099 Uiso 1 1 calc R U . . . C43 C 0.7884(3) 0.5511(3) 0.5374(3) 0.0778(11) Uani 1 1 d . U . . . H43A H 0.838766 0.565276 0.585839 0.093 Uiso 1 1 calc R U . . . H43B H 0.715003 0.562735 0.552601 0.093 Uiso 1 1 calc R U . . . C44 C 0.8174(4) 0.6060(3) 0.4618(3) 0.0970(14) Uani 1 1 d . U . . . H44A H 0.784506 0.666044 0.461554 0.116 Uiso 1 1 calc R U . . . H44B H 0.895638 0.615144 0.460162 0.116 Uiso 1 1 calc R U . . . C45 C 0.7715(3) 0.5469(3) 0.3886(3) 0.0851(13) Uani 1 1 d . U . . . H45A H 0.697607 0.563374 0.372109 0.102 Uiso 1 1 calc R U . . . H45B H 0.815481 0.554650 0.340048 0.102 Uiso 1 1 calc R U . . . C46 C 0.8379(5) 0.1950(4) 0.5038(3) 0.1076(16) Uani 1 1 d . U . . . H46A H 0.790210 0.224408 0.541559 0.129 Uiso 1 1 calc R U . . . H46B H 0.903727 0.233739 0.500856 0.129 Uiso 1 1 calc R U . . . C47 C 0.8647(6) 0.0995(4) 0.5349(4) 0.142(2) Uani 1 1 d . U . . . H47A H 0.938184 0.099781 0.560957 0.171 Uiso 1 1 calc R U . . . H47B H 0.814545 0.078811 0.576508 0.171 Uiso 1 1 calc R U . . . C48 C 0.8552(6) 0.0418(4) 0.4640(4) 0.143(2) Uani 1 1 d . U . . . H48A H 0.817681 -0.016167 0.477437 0.171 Uiso 1 1 calc R U . . . H48B H 0.926871 0.027936 0.446328 0.171 Uiso 1 1 calc R U . . . C49 C 0.7944(4) 0.0885(4) 0.3964(3) 0.1068(16) Uani 1 1 d . U . . . H49A H 0.831988 0.085746 0.344339 0.128 Uiso 1 1 calc R U . . . H49B H 0.722701 0.058935 0.386449 0.128 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0305(4) 0.0269(4) 0.0211(4) -0.0053(3) 0.0000(3) 0.0004(3) K1 0.0435(4) 0.0628(5) 0.0495(4) -0.0135(3) -0.0058(3) 0.0143(3) N1 0.0288(11) 0.0251(10) 0.0236(11) -0.0016(8) 0.0006(9) -0.0002(8) N2 0.0284(11) 0.0335(11) 0.0247(11) -0.0046(9) 0.0017(9) -0.0024(9) O1 0.0489(11) 0.0269(9) 0.0195(9) -0.0019(7) -0.0034(8) -0.0002(8) O2 0.0444(10) 0.0217(8) 0.0229(9) -0.0065(7) -0.0031(8) 0.0019(7) O3 0.0579(16) 0.110(2) 0.078(2) -0.0486(17) 0.0045(14) 0.0016(15) O4 0.087(2) 0.101(2) 0.086(2) 0.0306(18) 0.0058(17) 0.0346(17) C1 0.0260(12) 0.0229(11) 0.0224(12) -0.0023(9) 0.0023(10) 0.0006(9) C2 0.0295(12) 0.0239(12) 0.0253(13) -0.0040(10) 0.0016(10) 0.0000(10) C3 0.0425(14) 0.0213(12) 0.0244(13) -0.0050(10) -0.0007(11) 0.0019(10) C4 0.0420(14) 0.0221(12) 0.0290(14) 0.0005(10) 0.0001(11) 0.0006(10) C5 0.0396(14) 0.0267(12) 0.0223(13) 0.0020(10) -0.0012(11) 0.0003(10) C6 0.0273(12) 0.0238(12) 0.0236(13) -0.0007(9) 0.0018(10) -0.0007(10) C7 0.0296(12) 0.0227(12) 0.0235(13) -0.0059(9) 0.0007(10) -0.0006(10) C8 0.0301(13) 0.0253(12) 0.0201(13) -0.0011(9) 0.0002(10) 0.0018(10) C9 0.071(2) 0.0234(13) 0.0298(15) 0.0040(11) 0.0017(14) -0.0005(13) C10 0.151(4) 0.0263(16) 0.058(2) 0.0039(15) 0.001(2) 0.007(2) C11 0.130(4) 0.041(2) 0.082(3) 0.0145(19) -0.038(3) 0.004(2) C12 0.151(4) 0.047(2) 0.127(4) 0.034(2) 0.076(3) 0.004(2) C13 0.0326(13) 0.0315(13) 0.0200(13) -0.0057(10) 0.0025(10) 0.0019(10) C14 0.0357(14) 0.0392(14) 0.0339(15) 0.0025(11) 0.0063(12) 0.0002(12) C15 0.0331(15) 0.0595(19) 0.0478(18) -0.0003(14) 0.0015(13) -0.0054(14) C16 0.0347(15) 0.066(2) 0.0482(19) 0.0010(15) -0.0029(13) 0.0121(15) C17 0.0503(17) 0.0436(16) 0.0426(17) 0.0005(13) -0.0017(14) 0.0144(14) C18 0.0411(15) 0.0317(13) 0.0302(14) -0.0031(11) 0.0019(12) 0.0058(11) C19 0.0436(16) 0.0395(15) 0.0562(19) 0.0103(14) 0.0052(14) -0.0071(13) C20 0.086(3) 0.056(2) 0.057(2) 0.0194(17) 0.0039(19) -0.0085(19) C21 0.081(3) 0.0458(19) 0.074(3) -0.0002(17) 0.013(2) -0.0085(18) C22 0.0491(17) 0.0267(13) 0.0492(18) 0.0006(12) -0.0016(14) 0.0033(12) C23 0.075(2) 0.0274(14) 0.060(2) 0.0002(13) 0.0232(18) -0.0012(14) C24 0.091(3) 0.0389(17) 0.054(2) -0.0124(15) 0.0012(19) 0.0027(17) C25 0.0438(16) 0.0531(17) 0.0279(15) -0.0117(13) 0.0019(12) 0.0049(13) C26 0.0373(14) 0.0265(12) 0.0230(13) -0.0029(10) 0.0002(11) 0.0013(10) C27 0.0378(14) 0.0370(14) 0.0199(13) -0.0055(10) -0.0048(11) -0.0029(11) C28 0.0312(13) 0.0332(13) 0.0322(15) -0.0039(11) -0.0032(11) -0.0026(11) C29 0.0349(16) 0.073(2) 0.0421(18) -0.0165(15) -0.0071(13) -0.0036(15) C30 0.0267(13) 0.0473(16) 0.0320(15) -0.0104(12) 0.0002(11) -0.0026(12) C31 0.0359(15) 0.0598(18) 0.0361(16) -0.0077(13) 0.0003(12) 0.0112(13) C32 0.0369(16) 0.082(2) 0.0504(19) -0.0170(17) -0.0012(14) 0.0186(16) C33 0.0298(15) 0.097(3) 0.051(2) -0.0194(18) 0.0121(14) -0.0051(17) C34 0.0446(18) 0.077(2) 0.051(2) -0.0061(17) 0.0177(15) -0.0139(17) C35 0.0394(15) 0.0541(17) 0.0435(17) -0.0076(14) 0.0094(13) -0.0082(13) C36 0.059(2) 0.0569(19) 0.060(2) 0.0041(16) 0.0100(17) 0.0269(16) C37 0.110(3) 0.078(3) 0.065(3) 0.004(2) -0.017(2) 0.032(2) C38 0.067(2) 0.061(2) 0.107(3) 0.010(2) -0.013(2) 0.0077(19) C39 0.067(2) 0.0507(19) 0.067(2) 0.0089(16) 0.0298(18) -0.0034(16) C40 0.072(3) 0.072(2) 0.091(3) 0.027(2) 0.016(2) 0.004(2) C41 0.120(4) 0.058(2) 0.114(4) -0.009(2) 0.025(3) -0.020(2) C42 0.060(2) 0.107(3) 0.080(3) -0.019(2) -0.002(2) 0.016(2) C43 0.054(2) 0.109(3) 0.069(3) -0.030(2) -0.0015(19) -0.004(2) C44 0.089(3) 0.108(3) 0.093(3) -0.028(3) 0.013(3) -0.018(3) C45 0.061(2) 0.119(4) 0.076(3) -0.025(3) 0.012(2) 0.007(2) C46 0.134(4) 0.106(4) 0.082(3) 0.022(3) 0.007(3) 0.003(3) C47 0.189(5) 0.132(4) 0.104(4) 0.024(3) -0.038(4) 0.055(4) C48 0.191(5) 0.127(4) 0.110(4) 0.028(3) -0.028(4) 0.066(4) C49 0.109(4) 0.112(4) 0.100(4) 0.018(3) -0.015(3) 0.034(3) 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' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mg1 O2 88.12(7) . . ? O1 Mg1 N1 124.02(8) . . ? O2 Mg1 N1 111.77(8) . . ? O1 Mg1 N2 119.64(9) . . ? O2 Mg1 N2 123.41(8) . . ? N1 Mg1 N2 92.79(8) . . ? O1 Mg1 C8 29.23(7) . . ? O2 Mg1 C8 59.59(7) . . ? N1 Mg1 C8 137.10(8) . . ? N2 Mg1 C8 128.15(8) . . ? O1 Mg1 C7 59.34(7) . . ? O2 Mg1 C7 29.66(7) . . ? N1 Mg1 C7 132.17(8) . . ? N2 Mg1 C7 129.06(8) . . ? C8 Mg1 C7 30.24(7) . . ? O1 Mg1 K1 81.13(6) . . ? O2 Mg1 K1 38.49(5) . . ? N1 Mg1 K1 84.49(6) . . ? N2 Mg1 K1 155.44(7) . . ? C8 Mg1 K1 63.59(5) . . ? C7 Mg1 K1 47.72(5) . . ? O2 K1 O3 116.83(7) . . ? O2 K1 O4 124.75(8) . . ? O3 K1 O4 94.42(11) . . ? O2 K1 C7 28.11(6) . . ? O3 K1 C7 88.91(7) . . ? O4 K1 C7 129.34(8) . . ? O2 K1 C2 47.16(6) . . ? O3 K1 C2 77.95(7) . . ? O4 K1 C2 105.89(8) . . ? C7 K1 C2 26.25(6) . . ? O2 K1 C16 117.17(7) . . ? O3 K1 C16 112.16(8) . . ? O4 K1 C16 86.34(9) . . ? C7 K1 C16 138.12(8) . . ? C2 K1 C16 163.88(7) . . ? O2 K1 C17 100.18(7) . . ? O3 K1 C17 136.09(8) . . ? O4 K1 C17 81.96(9) . . ? C7 K1 C17 126.82(7) . . ? C2 K1 C17 145.23(7) . . ? C16 K1 C17 24.26(7) . . ? O2 K1 C15 108.39(7) . . ? O3 K1 C15 100.94(9) . . ? O4 K1 C15 108.61(9) . . ? C7 K1 C15 120.31(7) . . ? C2 K1 C15 145.46(7) . . ? C16 K1 C15 23.91(7) . . ? C17 K1 C15 41.95(7) . . ? O2 K1 C18 76.69(6) . . ? O3 K1 C18 149.46(8) . . ? O4 K1 C18 99.29(9) . . ? C7 K1 C18 102.84(7) . . ? C2 K1 C18 123.28(6) . . ? C16 K1 C18 42.53(7) . . ? C17 K1 C18 23.99(7) . . ? C15 K1 C18 48.79(7) . . ? O2 K1 C14 85.25(6) . . ? O3 K1 C14 109.30(9) . . ? O4 K1 C14 127.75(8) . . ? C7 K1 C14 97.88(7) . . ? C2 K1 C14 123.94(7) . . ? C16 K1 C14 41.86(7) . . ? C17 K1 C14 48.56(7) . . ? C15 K1 C14 23.44(7) . . ? C18 K1 C14 41.77(6) . . ? O2 K1 C13 69.47(5) . . ? O3 K1 C13 131.49(9) . . ? O4 K1 C13 122.30(9) . . ? C7 K1 C13 89.98(6) . . ? C2 K1 C13 115.16(6) . . ? C16 K1 C13 48.71(7) . . ? C17 K1 C13 41.60(7) . . ? C15 K1 C13 41.27(6) . . ? C18 K1 C13 23.67(6) . . ? C14 K1 C13 23.46(6) . . ? O2 K1 C3 53.81(6) . . ? O3 K1 C3 89.78(7) . . ? O4 K1 C3 84.43(8) . . ? C7 K1 C3 44.99(6) . . ? C2 K1 C3 23.90(6) . . ? C16 K1 C3 156.79(7) . . ? C17 K1 C3 132.81(7) . . ? C15 K1 C3 162.17(7) . . ? C18 K1 C3 118.51(6) . . ? C14 K1 C3 138.98(6) . . ? C13 K1 C3 121.52(6) . . ? C26 N1 C13 120.2(2) . . ? C26 N1 Mg1 124.07(17) . . ? C13 N1 Mg1 115.56(15) . . ? C28 N2 C30 118.6(2) . . ? C28 N2 Mg1 123.32(16) . . ? C30 N2 Mg1 118.04(16) . . ? C8 O1 Mg1 106.18(14) . . ? C7 O2 Mg1 105.19(14) . . ? C7 O2 K1 85.01(13) . . ? Mg1 O2 K1 114.33(7) . . ? C45 O3 C42 109.6(3) . . ? C45 O3 K1 124.1(2) . . ? C42 O3 K1 121.7(3) . . ? C46 O4 C49 109.0(3) . . ? C46 O4 K1 124.9(3) . . ? C49 O4 K1 125.7(3) . . ? C1 C1 C6 120.9(3) 2_666 . ? C1 C1 C2 119.7(3) 2_666 . ? C6 C1 C2 119.4(2) . . ? C3 C2 C1 118.8(2) . . ? C3 C2 C7 122.3(2) . . ? C1 C2 C7 118.9(2) . . ? C3 C2 K1 87.04(14) . . ? C1 C2 K1 123.74(15) . . ? C7 C2 K1 62.63(12) . . ? C4 C3 C2 121.8(2) . . ? C4 C3 K1 131.81(18) . . ? C2 C3 K1 69.05(13) . . ? C4 C3 H3 119.1 . . ? C2 C3 H3 119.1 . . ? K1 C3 H3 71.5 . . ? C3 C4 C5 119.0(2) . . ? C3 C4 C9 121.6(2) . . ? C5 C4 C9 119.3(2) . . ? C4 C5 C6 121.5(2) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C5 C6 C1 119.6(2) . . ? C5 C6 C8 121.3(2) . 2_666 ? C1 C6 C8 119.1(2) . 2_666 ? O2 C7 C8 118.6(2) . . ? O2 C7 C2 119.9(2) . . ? C8 C7 C2 121.6(2) . . ? O2 C7 Mg1 45.15(10) . . ? C8 C7 Mg1 74.29(14) . . ? C2 C7 Mg1 162.63(16) . . ? O2 C7 K1 66.88(11) . . ? C8 C7 K1 110.42(15) . . ? C2 C7 K1 91.11(14) . . ? Mg1 C7 K1 89.25(7) . . ? O1 C8 C7 119.7(2) . . ? O1 C8 C6 120.6(2) . 2_666 ? C7 C8 C6 119.7(2) . 2_666 ? O1 C8 Mg1 44.59(10) . . ? C7 C8 Mg1 75.47(14) . . ? C6 C8 Mg1 163.37(17) 2_666 . ? C12 C9 C10 111.0(3) . . ? C12 C9 C11 108.5(3) . . ? C10 C9 C11 106.4(3) . . ? C12 C9 C4 108.4(3) . . ? C10 C9 C4 112.3(2) . . ? C11 C9 C4 110.1(2) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C18 C13 C14 120.6(2) . . ? C18 C13 N1 119.0(2) . . ? C14 C13 N1 120.1(2) . . ? C18 C13 K1 75.66(15) . . ? C14 C13 K1 78.21(15) . . ? N1 C13 K1 112.21(13) . . ? C15 C14 C13 118.4(2) . . ? C15 C14 C19 119.7(2) . . ? C13 C14 C19 121.9(2) . . ? C15 C14 K1 73.43(17) . . ? C13 C14 K1 78.33(14) . . ? C19 C14 K1 119.49(17) . . ? C16 C15 C14 121.8(3) . . ? C16 C15 K1 74.76(17) . . ? C14 C15 K1 83.13(16) . . ? C16 C15 H15 119.1 . . ? C14 C15 H15 119.1 . . ? K1 C15 H15 113.1 . . ? C15 C16 C17 119.5(3) . . ? C15 C16 K1 81.33(18) . . ? C17 C16 K1 78.83(17) . . ? C15 C16 H16 120.2 . . ? C17 C16 H16 120.2 . . ? K1 C16 H16 110.0 . . ? C16 C17 C18 121.8(3) . . ? C16 C17 K1 76.91(18) . . ? C18 C17 K1 82.63(16) . . ? C16 C17 H17 119.1 . . ? C18 C17 H17 119.1 . . ? K1 C17 H17 111.4 . . ? C17 C18 C13 117.9(2) . . ? C17 C18 C22 120.2(2) . . ? C13 C18 C22 121.8(2) . . ? C17 C18 K1 73.38(16) . . ? C13 C18 K1 80.67(14) . . ? C22 C18 K1 113.87(16) . . ? C21 C19 C14 112.8(3) . . ? C21 C19 C20 110.4(3) . . ? C14 C19 C20 110.2(3) . . ? C21 C19 H19 107.8 . . ? C14 C19 H19 107.8 . . ? C20 C19 H19 107.8 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 C18 110.8(2) . . ? C23 C22 C24 110.6(2) . . ? C18 C22 C24 112.4(2) . . ? C23 C22 H22 107.6 . . ? C18 C22 H22 107.6 . . ? C24 C22 H22 107.6 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 H25A 109.5 . . ? C26 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C26 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N1 C26 C27 123.7(2) . . ? N1 C26 C25 119.9(2) . . ? C27 C26 C25 116.4(2) . . ? C26 C27 C28 130.1(2) . . ? C26 C27 H27 114.9 . . ? C28 C27 H27 114.9 . . ? N2 C28 C27 124.4(2) . . ? N2 C28 C29 119.7(2) . . ? C27 C28 C29 115.8(2) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C35 C30 C31 120.6(2) . . ? C35 C30 N2 119.1(2) . . ? C31 C30 N2 120.2(2) . . ? C30 C31 C32 118.1(3) . . ? C30 C31 C36 122.4(2) . . ? C32 C31 C36 119.4(3) . . ? C33 C32 C31 121.5(3) . . ? C33 C32 H32 119.2 . . ? C31 C32 H32 119.2 . . ? C34 C33 C32 119.8(3) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C33 C34 C35 121.5(3) . . ? C33 C34 H34 119.3 . . ? C35 C34 H34 119.3 . . ? C30 C35 C34 118.4(3) . . ? C30 C35 C39 122.9(2) . . ? C34 C35 C39 118.8(3) . . ? C38 C36 C31 111.3(3) . . ? C38 C36 C37 110.6(3) . . ? C31 C36 C37 111.6(3) . . ? C38 C36 H36 107.7 . . ? C31 C36 H36 107.7 . . ? C37 C36 H36 107.7 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C35 C39 C40 111.8(3) . . ? C35 C39 C41 111.4(3) . . ? C40 C39 C41 110.6(3) . . ? C35 C39 H39 107.6 . . ? C40 C39 H39 107.6 . . ? C41 C39 H39 107.6 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O3 C42 C43 106.3(4) . . ? O3 C42 H42A 110.5 . . ? C43 C42 H42A 110.5 . . ? O3 C42 H42B 110.5 . . ? C43 C42 H42B 110.5 . . ? H42A C42 H42B 108.7 . . ? C42 C43 C44 102.9(3) . . ? C42 C43 H43A 111.2 . . ? C44 C43 H43A 111.2 . . ? C42 C43 H43B 111.2 . . ? C44 C43 H43B 111.2 . . ? H43A C43 H43B 109.1 . . ? C45 C44 C43 103.3(4) . . ? C45 C44 H44A 111.1 . . ? C43 C44 H44A 111.1 . . ? C45 C44 H44B 111.1 . . ? C43 C44 H44B 111.1 . . ? H44A C44 H44B 109.1 . . ? O3 C45 C44 105.6(4) . . ? O3 C45 H45A 110.6 . . ? C44 C45 H45A 110.6 . . ? O3 C45 H45B 110.6 . . ? C44 C45 H45B 110.6 . . ? H45A C45 H45B 108.7 . . ? O4 C46 C47 105.9(5) . . ? O4 C46 H46A 110.6 . . ? C47 C46 H46A 110.6 . . ? O4 C46 H46B 110.6 . . ? C47 C46 H46B 110.6 . . ? H46A C46 H46B 108.7 . . ? C48 C47 C46 106.2(5) . . ? C48 C47 H47A 110.5 . . ? C46 C47 H47A 110.5 . . ? C48 C47 H47B 110.5 . . ? C46 C47 H47B 110.5 . . ? H47A C47 H47B 108.7 . . ? C47 C48 C49 108.5(5) . . ? C47 C48 H48A 110.0 . . ? C49 C48 H48A 110.0 . . ? C47 C48 H48B 110.0 . . ? C49 C48 H48B 110.0 . . ? H48A C48 H48B 108.4 . . ? O4 C49 C48 107.6(5) . . ? O4 C49 H49A 110.2 . . ? C48 C49 H49A 110.2 . . ? O4 C49 H49B 110.2 . . ? C48 C49 H49B 110.2 . . ? H49A C49 H49B 108.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg1 O1 1.9300(18) . ? Mg1 O2 1.9506(18) . ? Mg1 N1 2.044(2) . ? Mg1 N2 2.045(2) . ? Mg1 C8 2.640(2) . ? Mg1 C7 2.655(2) . ? Mg1 K1 3.8908(11) . ? K1 O2 2.6575(19) . ? K1 O3 2.672(3) . ? K1 O4 2.692(3) . ? K1 C7 2.879(2) . ? K1 C2 3.241(2) . ? K1 C16 3.263(3) . ? K1 C17 3.286(3) . ? K1 C15 3.343(3) . ? K1 C18 3.401(3) . ? K1 C14 3.463(3) . ? K1 C13 3.464(3) . ? K1 C3 3.466(2) . ? N1 C26 1.329(3) . ? N1 C13 1.429(3) . ? N2 C28 1.328(3) . ? N2 C30 1.439(3) . ? O1 C8 1.343(3) . ? O2 C7 1.362(3) . ? O3 C45 1.418(5) . ? O3 C42 1.439(5) . ? O4 C46 1.416(6) . ? O4 C49 1.416(5) . ? C1 C1 1.411(4) 2_666 ? C1 C6 1.419(3) . ? C1 C2 1.425(3) . ? C2 C3 1.406(3) . ? C2 C7 1.434(3) . ? C3 C4 1.391(3) . ? C3 H3 0.9300 . ? C4 C5 1.392(3) . ? C4 C9 1.541(3) . ? C5 C6 1.398(3) . ? C5 H5 0.9300 . ? C6 C8 1.441(3) 2_666 ? C7 C8 1.382(3) . ? C9 C12 1.494(5) . ? C9 C10 1.519(4) . ? C9 C11 1.524(5) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C18 1.410(3) . ? C13 C14 1.408(3) . ? C14 C15 1.388(4) . ? C14 C19 1.522(4) . ? C15 C16 1.371(4) . ? C15 H15 0.9300 . ? C16 C17 1.376(4) . ? C16 H16 0.9300 . ? C17 C18 1.395(4) . ? C17 H17 0.9300 . ? C18 C22 1.520(4) . ? C19 C21 1.508(4) . ? C19 C20 1.536(4) . ? C19 H19 0.9800 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.519(4) . ? C22 C24 1.528(4) . ? C22 H22 0.9800 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.515(3) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 C27 1.393(4) . ? C27 C28 1.402(3) . ? C27 H27 0.9300 . ? C28 C29 1.520(4) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 C35 1.402(4) . ? C30 C31 1.397(4) . ? C31 C32 1.399(4) . ? C31 C36 1.517(4) . ? C32 C33 1.373(5) . ? C32 H32 0.9300 . ? C33 C34 1.359(5) . ? C33 H33 0.9300 . ? C34 C35 1.400(4) . ? C34 H34 0.9300 . ? C35 C39 1.513(4) . ? C36 C38 1.514(5) . ? C36 C37 1.534(5) . ? C36 H36 0.9800 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 C40 1.522(5) . ? C39 C41 1.539(5) . ? C39 H39 0.9800 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 C43 1.477(5) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 C44 1.491(6) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 C45 1.501(6) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 C47 1.507(7) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.388(8) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 C49 1.450(6) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ?