#------------------------------------------------------------------------------ #$Date: 2019-12-12 12:17:35 +0200 (Thu, 12 Dec 2019) $ #$Revision: 245014 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556526.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_1556526 loop_ _publ_author_name 'Sukhikh, T.S.' 'Vostrikova, K.E.' _publ_section_title ; Assembly of Mn(III) Schiff Base Complexes with Heptacyanorhenate (IV) ; _journal_name_full Inorganics _journal_page_first 59 _journal_paper_doi 10.3390/inorganics5030059 _journal_volume 5 _journal_year 2017 _chemical_formula_moiety 'C103 H108 Mn5 N17 O13 Re, C21 H28 Mn N2 O4, 2(F6 P), 3(C3 H8 O)' _chemical_formula_sum 'C133 H160 F12 Mn6 N19 O20 P2 Re' _chemical_formula_weight 3150.51 _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' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _cell_angle_alpha 90 _cell_angle_beta 93.370(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 23.7380(7) _cell_length_b 20.5122(6) _cell_length_c 29.8804(9) _cell_measurement_reflns_used 9899 _cell_measurement_temperature 298 _cell_measurement_theta_max 40.22 _cell_measurement_theta_min 2.45 _cell_volume 14524.2(7) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 298 _diffrn_measured_fraction_theta_full 0.962 _diffrn_measured_fraction_theta_max 0.962 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0865 _diffrn_reflns_av_unetI/netI 0.0776 _diffrn_reflns_Laue_measured_fraction_full 0.962 _diffrn_reflns_Laue_measured_fraction_max 0.962 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 41496 _diffrn_reflns_point_group_measured_fraction_full 0.962 _diffrn_reflns_point_group_measured_fraction_max 0.962 _diffrn_reflns_theta_full 40.289 _diffrn_reflns_theta_max 40.289 _diffrn_reflns_theta_min 2.312 _exptl_absorpt_coefficient_mu 6.609 _exptl_absorpt_correction_T_max 0.7479 _exptl_absorpt_correction_T_min 0.4140 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour brown _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.437 _exptl_crystal_density_meas . _exptl_crystal_description prism _exptl_crystal_F_000 6424 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.13 _refine_diff_density_max 0.871 _refine_diff_density_min -0.646 _refine_diff_density_rms 0.108 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1053 _refine_ls_number_reflns 8642 _refine_ls_number_restraints 72 _refine_ls_restrained_S_all 1.072 _refine_ls_R_factor_all 0.1664 _refine_ls_R_factor_gt 0.1082 _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^)+506.5970P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1959 _refine_ls_wR_factor_ref 0.2250 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5302 _reflns_number_total 8642 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cd5_kv911.cif _cod_data_source_block kv911 _cod_database_code 1556526 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.480 _shelx_estimated_absorpt_t_min 0.400 _shelx_res_file ; kv911.res created by SHELXL-2014/7 TITL kv911_a.res in P2(1)/n REM Old TITL kv911 in P2/n REM SHELXT solution in P2(1)/n REM R1 0.284, Rweak 0.016, Alpha 0.095, Orientation as input REM Formula found by SHELXT: C133 N34 F21 P2 Mn6 Re CELL 1.54178 23.738 20.5122 29.8804 90 93.37 90 ZERR 4 0.0007 0.0006 0.0009 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H F Mn N O P Re UNIT 532 608 48 24 76 80 8 4 DFIX 1.5 C3AA C15 O4AA C3AA C5AA C3AA C7AA C6AA C6AA C5 O1 C6AA O1AA C0AA = C8 C0AA C2AA C0AA DFIX 1.5 C05G C054 C05G C053 DANG 2.4 C8 O1AA DANG 2.4 C2AA O1AA DANG 2.4 O1 C7AA DANG 2.4 O1 C5 DANG 2.4 O4AA C15 DANG 2.4 O4AA C5AA DANG 2.4 C053 C054 ISOR 0.01 0.02 C01K C015 C019 C01C C00Z C020 N01L C00W N010 L.S. 6 PLAN 20 SIZE 0.17 0.17 0.13 TEMP 24.85 BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.000000 506.596985 FVAR 0.07851 RE01 8 0.750391 0.156525 0.501096 11.00000 0.04664 0.05671 = 0.04952 0.00021 -0.00012 0.00022 MN02 4 0.555080 0.051059 0.491154 11.00000 0.04476 0.06684 = 0.05445 0.00356 0.00556 -0.00642 MN03 4 0.946971 0.052328 0.512554 11.00000 0.04616 0.05384 = 0.05457 -0.00003 0.00658 0.00159 MN04 4 0.710020 0.166506 0.330062 11.00000 0.04497 0.06649 = 0.05272 0.00352 -0.00266 0.00200 MN05 4 0.789398 0.157898 0.672632 11.00000 0.05595 0.07575 = 0.05072 -0.00150 0.00170 -0.00678 MN06 4 0.590149 0.436272 0.491724 11.00000 0.08537 0.07390 = 0.06712 -0.00241 0.01506 0.00742 MN07 4 0.869391 0.362873 0.474315 11.00000 0.08170 0.06636 = 0.05826 0.00786 -0.00213 -0.00619 O00A 6 0.979687 0.033026 0.457855 11.00000 0.05785 0.07840 = 0.05108 0.00235 0.00513 0.00982 O00B 6 0.998310 0.120004 0.529218 11.00000 0.05795 0.05985 = 0.04730 -0.00356 0.01420 -0.00625 O00C 6 0.507967 0.121641 0.478438 11.00000 0.04230 0.06462 = 0.05543 0.00018 0.00135 -0.01517 O00D 6 0.899828 0.359493 0.418441 11.00000 0.06683 0.07211 = 0.08223 0.01397 0.00775 -0.00585 O00E 6 0.676375 0.248627 0.320356 11.00000 0.07270 0.06275 = 0.05454 0.01500 0.02058 0.01951 O00F 6 0.646236 0.119994 0.306836 11.00000 0.07434 0.07937 = 0.04944 0.00264 -0.00252 -0.01372 O00G 6 0.826137 0.434905 0.459192 11.00000 0.09327 0.06189 = 0.07123 0.00823 0.01761 -0.00453 O00H 6 0.541564 0.420147 0.535561 11.00000 0.09777 0.07193 = 0.06275 0.01085 0.01746 0.02390 O00I 6 0.819246 0.240358 0.681516 11.00000 0.07684 0.11142 = 0.04874 0.00373 -0.03023 0.00491 O00J 6 0.855041 0.117854 0.696727 11.00000 0.07015 0.08544 = 0.04597 0.01992 -0.01667 -0.00690 O00K 6 0.592979 0.523947 0.503851 11.00000 0.10789 0.05573 = 0.07516 0.01617 0.02427 -0.01092 O00L 6 0.660999 0.415068 0.543156 11.00000 0.10032 0.08762 = 0.07516 0.02042 -0.01436 0.01332 AFIX 7 H00A 2 0.693049 0.437867 0.538355 11.00000 -1.50000 H00B 2 0.670988 0.372378 0.543067 11.00000 -1.50000 AFIX 0 O00M 6 0.521104 0.026732 0.544028 11.00000 0.04058 0.05967 = 0.06295 0.02199 -0.00010 -0.00205 O00Q 6 0.741888 0.168868 0.254487 11.00000 0.08275 0.13945 = 0.06935 0.04011 -0.00183 0.01168 O02Z 6 0.941020 0.435769 0.498732 11.00000 0.14191 O011 6 0.753942 0.157106 0.745677 11.00000 0.11606 0.19793 = 0.05829 -0.04376 -0.00774 -0.01050 O013 6 0.517316 0.465474 0.439443 11.00000 0.07244 0.15088 = 0.05775 -0.00855 -0.01887 -0.01424 N00N 5 0.916667 0.053097 0.572196 11.00000 0.05354 0.04233 = 0.04726 -0.01010 -0.01056 0.00243 N00O 5 0.806644 0.151433 0.602734 11.00000 0.04091 0.07931 = 0.03895 -0.00142 -0.01043 0.00412 N00P 5 0.586333 0.054425 0.430415 11.00000 0.03479 0.06873 = 0.06247 -0.00062 0.00074 -0.00536 N00R 5 0.624585 0.107272 0.523221 11.00000 0.03778 0.09174 = 0.04625 0.02252 0.01214 -0.00041 N00S 5 0.598857 -0.030514 0.494166 11.00000 0.04723 0.07414 = 0.04565 0.02188 -0.01328 -0.03448 N00U 5 0.753765 0.086204 0.336588 11.00000 0.07071 0.05183 = 0.04396 -0.00299 -0.00762 -0.01764 N00V 5 0.899491 -0.025831 0.505134 11.00000 0.06225 0.04680 = 0.04220 0.02124 0.03451 0.00740 N00X 5 0.878629 0.113698 0.483413 11.00000 0.05757 0.07935 = 0.05731 0.00940 -0.01004 0.05087 N00Y 5 0.917639 0.290387 0.498330 11.00000 0.05994 0.09197 = 0.03454 -0.00172 0.00906 -0.01421 N01A 5 0.848300 0.365230 0.536449 11.00000 0.10102 0.06295 = 0.06588 -0.00035 0.00189 0.00063 N01B 5 0.644656 0.447074 0.444495 11.00000 0.09528 0.04605 = 0.08359 -0.00486 0.00574 0.04787 N01F 5 0.693283 0.160224 0.400917 11.00000 0.07738 0.04959 = 0.05682 0.00918 0.00964 -0.00246 N01I 5 0.594033 0.341598 0.475472 11.00000 0.06308 0.08285 = 0.10396 -0.00745 0.06792 -0.00410 N01L 5 0.804552 0.287323 0.458046 11.00000 0.07654 0.06728 = 0.08577 -0.00077 0.00622 0.00346 N01R 5 0.784135 0.207371 0.348392 11.00000 0.06901 0.09586 = 0.04687 -0.00364 0.00924 0.03839 N010 5 0.696137 0.284743 0.542313 11.00000 0.04319 0.06872 = 0.07950 0.00762 0.00793 0.02062 N012 5 0.712786 0.194652 0.653204 11.00000 0.06901 0.07185 = 0.06133 -0.01508 0.02088 -0.02297 N014 5 0.749146 0.073127 0.666972 11.00000 0.06246 0.06602 = 0.08440 0.00470 -0.01718 -0.02199 N017 5 0.750201 -0.000697 0.497029 11.00000 0.02534 0.09987 = 0.11996 -0.02989 -0.00057 -0.01851 C00T 1 0.573627 0.097636 0.401138 11.00000 0.05407 AFIX 43 H00T 2 0.591760 0.094173 0.374485 11.00000 -1.20000 AFIX 0 C00W 1 0.712484 0.158660 0.439629 11.00000 0.04476 0.04494 = 0.05117 -0.00042 0.01164 -0.00786 C00Z 1 0.788543 0.241027 0.474577 11.00000 0.03973 0.04544 = 0.05264 0.00722 -0.00295 -0.00430 C01C 1 0.787234 0.152327 0.564801 11.00000 0.01722 0.02384 = 0.02576 -0.00274 0.00048 0.00542 C01D 1 0.625879 0.330328 0.434180 11.00000 0.05653 AFIX 23 H01C 2 0.644068 0.287971 0.435547 11.00000 -1.20000 H01D 2 0.600396 0.331880 0.407608 11.00000 -1.20000 AFIX 0 C01E 1 0.535231 0.150796 0.403692 11.00000 0.06320 C01G 1 0.668890 0.383069 0.432712 11.00000 0.06053 AFIX 23 H01E 2 0.700542 0.372988 0.453576 11.00000 -1.20000 H01F 2 0.682759 0.385363 0.402858 11.00000 -1.20000 AFIX 0 C01H 1 0.684870 0.012132 0.303437 11.00000 0.05695 C01J 1 0.803067 0.478550 0.486312 11.00000 0.05943 C01K 1 0.669135 0.124741 0.516804 11.00000 0.04770 0.05012 = 0.04815 0.00493 0.01660 0.00584 C01M 1 0.524437 0.190875 0.366114 11.00000 0.06250 AFIX 43 H01M 2 0.544834 0.183867 0.340915 11.00000 -1.20000 AFIX 0 C01N 1 0.756221 0.317622 0.337122 11.00000 0.05882 C01O 1 0.989555 0.214169 0.409550 11.00000 0.07859 AFIX 43 H01O 2 1.003574 0.179829 0.427216 11.00000 -1.20000 AFIX 0 C01P 1 0.932103 0.313921 0.404795 11.00000 0.06667 C01Q 1 0.792994 0.267530 0.351800 11.00000 0.07830 AFIX 43 H01Q 2 0.827484 0.280174 0.365460 11.00000 -1.20000 AFIX 0 C01S 1 0.484962 0.240135 0.364909 11.00000 0.07403 C01T 1 0.502084 0.158287 0.441389 11.00000 0.05847 C01U 1 0.886197 -0.050561 0.466158 11.00000 0.06138 AFIX 43 H01U 2 0.860702 -0.085017 0.465616 11.00000 -1.20000 AFIX 0 C01V 1 0.738375 0.030652 0.324597 11.00000 0.05980 AFIX 43 H01V 2 0.764456 -0.002693 0.329929 11.00000 -1.20000 AFIX 0 C01X 1 0.950094 0.010561 0.421405 11.00000 0.05492 C01Y 1 0.632278 0.677981 0.418789 11.00000 0.08258 C01Z 1 0.617493 -0.054070 0.450622 11.00000 0.05914 AFIX 23 H01A 2 0.651294 -0.080427 0.455009 11.00000 -1.20000 H01B 2 0.588199 -0.080152 0.435343 11.00000 -1.20000 AFIX 0 C2 1 0.477995 0.280757 0.322158 11.00000 0.12133 AFIX 137 H2A 2 0.464564 0.253457 0.297708 11.00000 -1.50000 H2B 2 0.513726 0.299273 0.315600 11.00000 -1.50000 H2C 2 0.451313 0.315098 0.326271 11.00000 -1.50000 AFIX 0 C02A 1 0.929947 0.091041 0.605462 11.00000 0.05389 AFIX 43 H02A 2 0.911009 0.086261 0.631640 11.00000 -1.20000 AFIX 0 C02B 1 0.971874 0.139493 0.604023 11.00000 0.04735 C02C 1 0.648259 0.614069 0.411671 11.00000 0.08733 AFIX 43 H02K 2 0.670051 0.605497 0.387482 11.00000 -1.20000 AFIX 0 C02D 1 0.614285 -0.061124 0.529206 11.00000 0.04714 AFIX 43 H02D 2 0.640220 -0.094702 0.526629 11.00000 -1.20000 AFIX 0 C02E 1 0.576685 0.295126 0.498587 11.00000 0.07359 AFIX 43 H02M 2 0.581147 0.253081 0.487699 11.00000 -1.20000 AFIX 0 C02F 1 0.776243 0.383034 0.340145 11.00000 0.06577 AFIX 43 H02F 2 0.812060 0.392065 0.352926 11.00000 -1.20000 AFIX 0 C02G 1 0.594959 -0.048177 0.572656 11.00000 0.05964 C02H 1 1.047857 0.199801 0.572107 11.00000 0.05801 AFIX 43 H02H 2 1.071465 0.207044 0.548848 11.00000 -1.20000 AFIX 0 C02I 1 0.550376 0.302218 0.540744 11.00000 0.07359 C02J 1 0.591213 0.637874 0.487166 11.00000 0.08457 AFIX 43 H02N 2 0.572253 0.647502 0.512717 11.00000 -1.20000 AFIX 0 C02K 1 0.513511 0.363030 0.599566 11.00000 0.08651 AFIX 43 H02O 2 0.500032 0.401573 0.611362 11.00000 -1.20000 AFIX 0 C02L 1 1.054292 0.236091 0.610880 11.00000 0.07906 AFIX 43 H02L 2 1.082211 0.267871 0.613760 11.00000 -1.20000 AFIX 0 C02M 1 0.652407 0.499212 0.425366 11.00000 0.07603 AFIX 43 H02P 2 0.672610 0.497148 0.399665 11.00000 -1.20000 AFIX 0 C02N 1 0.822158 0.005974 0.707677 11.00000 0.07689 C02O 1 0.881709 -0.052059 0.546319 11.00000 0.06727 AFIX 23 H02B 2 0.910791 -0.080069 0.560013 11.00000 -1.20000 H02C 2 0.847533 -0.077506 0.540974 11.00000 -1.20000 AFIX 0 C02P 1 0.604050 0.571984 0.477267 11.00000 0.06894 C02Q 1 0.798989 0.470621 0.532859 11.00000 0.08706 C02R 1 0.955598 0.258190 0.427877 11.00000 0.05160 C02S 1 0.537110 0.363625 0.557474 11.00000 0.07078 C02T 1 0.464806 0.210202 0.439709 11.00000 0.06612 AFIX 43 H02T 2 0.445457 0.219825 0.465066 11.00000 -1.20000 AFIX 0 C02U 1 0.969686 0.021793 0.380350 11.00000 0.06401 AFIX 43 H02U 2 1.000364 0.049376 0.377513 11.00000 -1.20000 AFIX 0 C02V 1 0.628940 0.004545 0.424440 11.00000 0.07052 AFIX 23 H02E 2 0.665858 0.021606 0.433876 11.00000 -1.20000 H02G 2 0.629283 -0.006800 0.392943 11.00000 -1.20000 AFIX 0 C02W 1 0.860261 0.306369 0.563453 11.00000 0.09185 AFIX 23 H02I 2 0.830717 0.274091 0.558348 11.00000 -1.20000 H02J 2 0.863964 0.316728 0.595164 11.00000 -1.20000 AFIX 0 C02X 1 0.980415 0.177792 0.643856 11.00000 0.08681 AFIX 43 H02X 2 0.959135 0.169744 0.668424 11.00000 -1.20000 AFIX 0 C02Y 1 0.556042 -0.026978 0.659092 11.00000 0.08196 AFIX 43 H02Y 2 0.543673 -0.020279 0.687692 11.00000 -1.20000 AFIX 0 C3 1 0.715986 0.490134 0.669331 11.00000 0.14061 AFIX 137 H3A 2 0.701624 0.497972 0.698216 11.00000 -1.50000 H3B 2 0.685415 0.490848 0.646829 11.00000 -1.50000 H3C 2 0.742801 0.523420 0.662977 11.00000 -1.50000 AFIX 0 C03A 1 0.922626 -0.020312 0.749342 11.00000 0.09892 AFIX 43 H03A 2 0.957755 -0.030285 0.763052 11.00000 -1.20000 AFIX 0 C03B 1 0.880454 -0.063299 0.386173 11.00000 0.07248 AFIX 43 H03B 2 0.850509 -0.092033 0.388730 11.00000 -1.20000 AFIX 0 C03C 1 1.019171 0.225259 0.645606 11.00000 0.08172 C03D 1 0.435547 0.453562 0.389203 11.00000 0.11072 AFIX 137 H03J 2 0.415350 0.443835 0.415297 11.00000 -1.50000 H03M 2 0.420703 0.427750 0.364433 11.00000 -1.50000 H03P 2 0.431319 0.498973 0.381993 11.00000 -1.50000 AFIX 0 C03E 1 0.599568 -0.070391 0.652388 11.00000 0.07559 C03F 1 0.736997 0.308437 0.659433 11.00000 0.08029 C03G 1 0.633956 0.562502 0.438087 11.00000 0.08005 C03H 1 0.617172 -0.078259 0.611185 11.00000 0.08688 AFIX 43 H03H 2 0.647228 -0.106655 0.608051 11.00000 -1.20000 AFIX 0 C03I 1 0.624052 -0.074523 0.275230 11.00000 0.09306 C03J 1 0.521654 0.244535 0.604316 11.00000 0.09032 C03K 1 0.832076 -0.057088 0.723249 11.00000 0.10080 AFIX 43 H03K 2 0.805325 -0.089937 0.718822 11.00000 -1.20000 AFIX 0 C03L 1 0.943737 -0.008176 0.341934 11.00000 0.07907 AFIX 43 H03L 2 0.956460 0.001809 0.313894 11.00000 -1.20000 AFIX 0 C03M 1 1.005478 0.151692 0.567703 11.00000 0.05204 C03N 1 0.664927 0.361140 0.308748 11.00000 0.06761 AFIX 43 H03N 2 0.627238 0.353586 0.300028 11.00000 -1.20000 AFIX 0 C03O 1 0.798112 0.417821 0.684478 11.00000 0.09218 AFIX 43 H03O 2 0.818790 0.455097 0.692149 11.00000 -1.20000 AFIX 0 C03P 1 0.696904 0.078022 0.637916 11.00000 0.08513 AFIX 23 H03C 2 0.671010 0.043584 0.645264 11.00000 -1.20000 H03D 2 0.705563 0.073054 0.606776 11.00000 -1.20000 AFIX 0 C03Q 1 1.004249 0.217921 0.366029 11.00000 0.09432 C03S 1 0.827566 0.160023 0.361382 11.00000 0.07988 AFIX 23 H03E 2 0.856803 0.162214 0.340077 11.00000 -1.20000 H03F 2 0.844541 0.172256 0.390496 11.00000 -1.20000 AFIX 0 C03T 1 0.531316 0.006138 0.622866 11.00000 0.05923 AFIX 43 H03T 2 0.501954 0.035034 0.627236 11.00000 -1.20000 AFIX 0 C03U 1 0.530174 0.452932 0.359718 11.00000 0.09991 AFIX 137 H03Q 2 0.537807 0.498865 0.358944 11.00000 -1.50000 H03R 2 0.509158 0.440336 0.332666 11.00000 -1.50000 H03S 2 0.565139 0.429326 0.362195 11.00000 -1.50000 AFIX 0 C03V 1 0.497205 0.438064 0.398442 11.00000 0.07502 AFIX 13 H03V 2 0.499419 0.390702 0.402483 11.00000 -1.20000 AFIX 0 C03W 1 0.703988 0.256587 0.649456 11.00000 0.07418 AFIX 43 H03W 2 0.668070 0.267335 0.637636 11.00000 -1.20000 AFIX 0 C03X 1 0.913618 0.043438 0.733955 11.00000 0.09864 AFIX 43 H03X 2 0.941466 0.075084 0.738262 11.00000 -1.20000 AFIX 0 C03Y 1 0.686395 0.422738 0.308737 11.00000 0.08154 AFIX 43 H03Y 2 0.664078 0.457644 0.298679 11.00000 -1.20000 AFIX 0 C03Z 1 0.823246 0.356848 0.689068 11.00000 0.08874 AFIX 43 H03Z 2 0.860114 0.353359 0.701186 11.00000 -1.20000 AFIX 0 C4 1 0.746044 0.268593 0.208957 11.00000 0.15192 AFIX 137 H4A 2 0.745039 0.298645 0.233527 11.00000 -1.50000 H4B 2 0.729395 0.288553 0.182293 11.00000 -1.50000 H4C 2 0.784487 0.257161 0.204340 11.00000 -1.50000 AFIX 0 C04A 1 0.670280 0.142820 0.644684 11.00000 0.08897 AFIX 23 H04A 2 0.646568 0.153921 0.618237 11.00000 -1.20000 H04B 2 0.646407 0.140280 0.669882 11.00000 -1.20000 AFIX 0 C04B 1 0.580847 -0.028720 0.266507 11.00000 0.10369 AFIX 43 H04C 2 0.545992 -0.041583 0.253624 11.00000 -1.20000 AFIX 0 C04C 1 0.808648 0.094920 0.363680 11.00000 0.09960 AFIX 23 H04D 2 0.803612 0.083427 0.394680 11.00000 -1.20000 H04E 2 0.836849 0.065991 0.352377 11.00000 -1.20000 AFIX 0 C04D 1 0.510059 0.303741 0.624366 11.00000 0.11084 AFIX 43 H04X 2 0.500032 0.304802 0.653980 11.00000 -1.20000 AFIX 0 C04J 1 0.510671 0.182717 0.631291 11.00000 0.13092 AFIX 137 H04Y 2 0.471093 0.172753 0.628926 11.00000 -1.50000 H 2 0.522553 0.189668 0.662188 11.00000 -1.50000 HA 2 0.531488 0.147018 0.619650 11.00000 -1.50000 AFIX 0 C04K 1 0.753130 0.580125 0.494116 11.00000 0.10402 AFIX 43 H04K 2 0.737896 0.617746 0.480924 11.00000 -1.20000 AFIX 0 C04M 1 0.747652 0.571522 0.538787 11.00000 0.09287 C04N 1 0.622544 -0.106078 0.695338 11.00000 0.12809 AFIX 137 H04F 2 0.640954 -0.075263 0.715474 11.00000 -1.50000 H04G 2 0.649076 -0.138882 0.687502 11.00000 -1.50000 H04H 2 0.591844 -0.126212 0.709666 11.00000 -1.50000 AFIX 0 C04P 1 1.045278 0.172010 0.345284 11.00000 0.14928 AFIX 137 H04I 2 1.059457 0.141331 0.367446 11.00000 -1.50000 H04J 2 1.076098 0.196558 0.334444 11.00000 -1.50000 H04L 2 1.026303 0.149018 0.320805 11.00000 -1.50000 AFIX 0 C04Q 1 0.767970 0.502573 0.324722 11.00000 0.11153 AFIX 137 H04M 2 0.797501 0.505178 0.348022 11.00000 -1.50000 H04N 2 0.739190 0.533923 0.330312 11.00000 -1.50000 H04O 2 0.783209 0.511618 0.296320 11.00000 -1.50000 AFIX 0 C04Y 1 1.031008 0.266906 0.688493 11.00000 0.14642 AFIX 137 H04P 2 1.037530 0.238658 0.713886 11.00000 -1.50000 H04Q 2 0.999068 0.294313 0.693052 11.00000 -1.50000 H04R 2 1.063748 0.293510 0.685071 11.00000 -1.50000 AFIX 0 C05G 1 0.767732 0.191051 0.781506 11.00000 0.18995 AFIX 13 H05G 2 0.744323 0.166124 0.801346 11.00000 -1.20000 AFIX 0 C6 1 0.745061 0.423000 0.669286 11.00000 0.09713 C7 1 0.714064 0.209248 0.219282 11.00000 0.12933 AFIX 13 H7 2 0.680922 0.226330 0.233460 11.00000 -1.20000 AFIX 0 C8AA 1 0.895577 -0.137704 0.763947 11.00000 0.13221 AFIX 137 H8AA 2 0.930731 -0.153105 0.753623 11.00000 -1.50000 H8AB 2 0.865690 -0.166415 0.753497 11.00000 -1.50000 H8AC 2 0.897706 -0.136698 0.796123 11.00000 -1.50000 AFIX 0 C10 1 0.717633 0.620603 0.567846 11.00000 0.12928 AFIX 137 H10A 2 0.710153 0.600737 0.595975 11.00000 -1.50000 H10B 2 0.682690 0.633677 0.552658 11.00000 -1.50000 H10C 2 0.741247 0.658145 0.573109 11.00000 -1.50000 AFIX 0 C11 1 0.691452 0.171174 0.185926 11.00000 0.19885 AFIX 137 H11A 2 0.719249 0.140574 0.176979 11.00000 -1.50000 H11B 2 0.679438 0.197931 0.160787 11.00000 -1.50000 H11C 2 0.659616 0.147989 0.196332 11.00000 -1.50000 AFIX 0 C12 1 0.883692 -0.068438 0.745627 11.00000 0.09173 C015 1 0.755623 0.055539 0.500984 11.00000 0.06402 0.07716 = 0.05891 0.00169 -0.00515 0.00048 C016 1 0.860604 0.058607 0.711491 11.00000 0.07377 C018 1 0.455182 0.248144 0.402117 11.00000 0.06758 AFIX 43 H018 2 0.427510 0.280242 0.402087 11.00000 -1.20000 AFIX 0 C019 1 0.716798 0.239990 0.526286 11.00000 0.05341 0.06136 = 0.07298 -0.00014 -0.00561 0.00114 C020 1 0.833877 0.135006 0.485508 11.00000 0.04604 0.04757 = 0.03965 -0.00679 0.01015 -0.00208 C021 1 0.591226 0.036721 0.277571 11.00000 0.08531 AFIX 43 H021 2 0.562750 0.067264 0.271872 11.00000 -1.20000 AFIX 0 C023 1 0.700799 0.308997 0.322203 11.00000 0.05608 C025 1 0.948245 0.316938 0.358628 11.00000 0.07861 AFIX 43 H025 2 0.935606 0.351548 0.340610 11.00000 -1.20000 AFIX 0 C026 1 0.905540 -0.031790 0.424415 11.00000 0.04917 C027 1 0.792259 0.298364 0.675036 11.00000 0.07078 C028 1 0.544879 0.244509 0.561996 11.00000 0.08142 AFIX 43 H028 2 0.556147 0.205808 0.548993 11.00000 -1.20000 AFIX 0 C031 1 0.947756 0.253637 0.474926 11.00000 0.07212 AFIX 43 H031 2 0.966829 0.219992 0.490186 11.00000 -1.20000 AFIX 0 C032 1 0.741922 0.432518 0.323927 11.00000 0.07278 C033 1 0.770019 0.017995 0.682655 11.00000 0.09279 AFIX 43 H033 2 0.747695 -0.018584 0.676639 11.00000 -1.20000 AFIX 0 C034 1 0.871094 0.004524 0.576327 11.00000 0.06807 AFIX 23 H03G 2 0.834841 0.024081 0.567779 11.00000 -1.20000 H03I 2 0.870416 -0.010152 0.607151 11.00000 -1.20000 AFIX 0 C035 1 0.606091 0.686502 0.460110 11.00000 0.07816 AFIX 43 H035 2 0.598739 0.728944 0.469032 11.00000 -1.20000 AFIX 0 C036 1 0.901444 -0.050440 0.344836 11.00000 0.06908 C038 1 0.549784 -0.003069 0.579372 11.00000 0.04880 C039 1 0.643011 0.057272 0.296868 11.00000 0.06914 C040 1 0.676407 -0.053578 0.293273 11.00000 0.09150 AFIX 43 H040 2 0.705604 -0.083342 0.298516 11.00000 -1.20000 AFIX 0 C041 1 0.644056 0.735382 0.389556 11.00000 0.12692 AFIX 137 H04Z 2 0.610639 0.746180 0.371415 11.00000 -1.50000 HB 2 0.673925 0.724630 0.370540 11.00000 -1.50000 HC 2 0.655132 0.772021 0.408029 11.00000 -1.50000 AFIX 0 C042 1 0.822933 0.411670 0.553351 11.00000 0.06506 AFIX 43 H042 2 0.818652 0.407982 0.583986 11.00000 -1.20000 AFIX 0 C044 1 0.914744 0.282679 0.547188 11.00000 0.09813 AFIX 23 H04S 2 0.945533 0.306686 0.562264 11.00000 -1.20000 H04T 2 0.919459 0.236994 0.554910 11.00000 -1.20000 AFIX 0 C045 1 0.713789 0.370176 0.655232 11.00000 0.09584 AFIX 43 H045 2 0.677189 0.375650 0.642935 11.00000 -1.20000 AFIX 0 C046 1 0.778798 0.538371 0.468041 11.00000 0.08534 AFIX 43 H046 2 0.781198 0.547667 0.437749 11.00000 -1.20000 AFIX 0 C047 1 0.981324 0.270459 0.341171 11.00000 0.10284 AFIX 43 H047 2 0.989162 0.273700 0.311121 11.00000 -1.20000 AFIX 0 C048 1 0.772405 0.514970 0.558458 11.00000 0.09269 AFIX 43 H048 2 0.770593 0.507863 0.589079 11.00000 -1.20000 AFIX 0 C049 1 0.874621 -0.088711 0.303317 11.00000 0.11808 AFIX 137 H04U 2 0.846113 -0.117841 0.312994 11.00000 -1.50000 H04V 2 0.903410 -0.113303 0.289631 11.00000 -1.50000 H04W 2 0.857947 -0.058376 0.281954 11.00000 -1.50000 AFIX 0 C051 1 0.612110 -0.148336 0.264536 11.00000 0.15431 AFIX 137 H05A 2 0.626164 -0.159029 0.235967 11.00000 -1.50000 H05B 2 0.572197 -0.156200 0.263729 11.00000 -1.50000 H05C 2 0.630666 -0.174918 0.287372 11.00000 -1.50000 AFIX 0 C053 1 0.745100 0.255692 0.793478 11.00000 0.17968 AFIX 137 H05D 2 0.768881 0.289353 0.782649 11.00000 -1.50000 H05E 2 0.744170 0.258994 0.825474 11.00000 -1.50000 H05F 2 0.707590 0.260593 0.780065 11.00000 -1.50000 AFIX 0 C054 1 0.820890 0.177285 0.806457 11.00000 0.22475 AFIX 137 H05H 2 0.837969 0.139407 0.794115 11.00000 -1.50000 H05I 2 0.814000 0.169448 0.837335 11.00000 -1.50000 H05J 2 0.845771 0.213916 0.804383 11.00000 -1.50000 AFIX 0 P008 7 0.897952 0.112144 0.233111 11.00000 0.11974 0.24744 = 0.10415 0.02270 0.01839 0.00645 F01W 3 0.854570 0.074818 0.263415 11.00000 0.18314 F3 3 0.853369 0.109408 0.197613 11.00000 0.30036 F03R 3 0.924416 0.037214 0.229766 11.00000 0.25770 F04O 3 0.936411 0.137417 0.202600 11.00000 0.29023 F04V 3 0.870599 0.175789 0.250177 11.00000 0.30057 F024 3 0.938917 0.121875 0.274781 11.00000 0.21288 P009 7 0.602441 0.092141 0.772906 11.00000 0.13357 0.20977 = 0.12891 -0.00228 0.03990 0.03622 F04R 3 0.650380 0.064310 0.744728 11.00000 0.20372 F05F 3 0.625786 0.162707 0.768056 11.00000 0.25803 F022 3 0.638425 0.074386 0.815969 11.00000 0.19726 F029 3 0.554763 0.108356 0.800553 11.00000 0.20350 F030 3 0.564133 0.099085 0.727938 11.00000 0.20403 F043 3 0.581216 0.013150 0.774052 11.00000 0.21981 O1AA 6 1.091447 0.413199 0.408538 11.00000 0.30668 C0AA 1 1.094887 0.351758 0.435058 11.00000 0.29074 AFIX 13 H0AA 2 1.058795 0.330992 0.426080 11.00000 -1.20000 AFIX 0 C2AA 1 1.086053 0.370568 0.482578 11.00000 0.24613 AFIX 137 H2AA 2 1.120867 0.386428 0.496507 11.00000 -1.50000 H2AB 2 1.073722 0.333193 0.498686 11.00000 -1.50000 H2AC 2 1.057908 0.404135 0.482994 11.00000 -1.50000 AFIX 0 C8 1 1.135891 0.309582 0.411770 11.00000 0.34485 AFIX 137 H8A 2 1.128252 0.312492 0.379925 11.00000 -1.50000 H8B 2 1.131922 0.265154 0.421183 11.00000 -1.50000 H8C 2 1.173685 0.324167 0.419331 11.00000 -1.50000 AFIX 0 O4AA 6 0.757163 -0.129439 0.466651 11.00000 0.27241 C3AA 1 0.760962 -0.191700 0.493025 11.00000 0.31171 AFIX 13 H3AA 2 0.721695 -0.202272 0.483895 11.00000 -1.20000 AFIX 0 C5AA 1 0.781939 -0.238739 0.458614 11.00000 0.32485 AFIX 137 H5AA 2 0.775241 -0.220674 0.429143 11.00000 -1.50000 H5AB 2 0.762207 -0.279414 0.460468 11.00000 -1.50000 H5AC 2 0.821656 -0.245929 0.464432 11.00000 -1.50000 AFIX 0 C15 1 0.744930 -0.176401 0.539540 11.00000 0.33024 AFIX 137 H15A 2 0.739208 -0.130288 0.542361 11.00000 -1.50000 H15B 2 0.774577 -0.190133 0.560687 11.00000 -1.50000 H15C 2 0.710714 -0.198964 0.545427 11.00000 -1.50000 AFIX 0 O1 6 0.988909 0.504526 0.570127 11.00000 0.25949 C5 1 1.068993 0.456783 0.607470 11.00000 0.31176 AFIX 137 H5A 2 1.059990 0.418557 0.589942 11.00000 -1.50000 H5B 2 1.088260 0.444259 0.635292 11.00000 -1.50000 H5C 2 1.092872 0.484874 0.591215 11.00000 -1.50000 AFIX 0 C6AA 1 1.015798 0.492083 0.616757 11.00000 0.35606 AFIX 13 H6AA 2 1.021626 0.531483 0.634995 11.00000 -1.20000 AFIX 0 C7AA 1 0.979173 0.441902 0.636946 11.00000 0.29124 AFIX 137 H7AA 2 0.940893 0.457184 0.635895 11.00000 -1.50000 H7AB 2 0.992130 0.434373 0.667549 11.00000 -1.50000 H7AC 2 0.981008 0.401969 0.620340 11.00000 -1.50000 AFIX 0 HKLF 4 REM kv911_a.res in P2(1)/n REM R1 = 0.1082 for 5302 Fo > 4sig(Fo) and 0.1664 for all 8642 data REM 1053 parameters refined using 72 restraints END WGHT 0.0001 506.5633 REM Highest difference peak 0.871, deepest hole -0.646, 1-sigma level 0.108 Q1 1 0.6382 0.3432 0.5300 11.00000 0.05 0.87 Q2 1 0.8790 0.0601 0.1864 11.00000 0.05 0.82 Q3 1 0.7799 0.2175 0.5098 11.00000 0.05 0.79 Q4 1 0.6025 0.1590 0.8084 11.00000 0.05 0.74 Q5 1 0.8525 0.1615 0.2103 11.00000 0.05 0.73 Q6 1 0.9083 0.4360 0.5089 11.00000 0.05 0.69 Q7 1 0.7804 0.1589 0.4720 11.00000 0.05 0.69 Q8 1 0.9219 0.1980 0.2109 11.00000 0.05 0.68 Q9 1 0.7155 0.1580 0.5293 11.00000 0.05 0.67 Q10 1 0.9043 0.1898 0.1990 11.00000 0.05 0.66 Q11 1 1.0570 0.4494 0.4648 11.00000 0.05 0.65 Q12 1 0.7196 0.2174 0.4910 11.00000 0.05 0.63 Q13 1 0.7984 0.2266 0.7795 11.00000 0.05 0.57 Q14 1 0.6202 0.1629 0.7334 11.00000 0.05 0.56 Q15 1 0.6873 0.2402 0.4753 11.00000 0.05 0.53 Q16 1 0.8837 0.1670 0.2735 11.00000 0.05 0.53 Q17 1 0.7443 0.1147 0.4527 11.00000 0.05 0.52 Q18 1 0.7483 0.2131 0.4516 11.00000 0.05 0.51 Q19 1 0.9716 0.4189 0.4937 11.00000 0.05 0.48 Q20 1 0.6865 0.0825 0.4655 11.00000 0.05 0.47 ; _shelx_res_checksum 11486 _shelx_hkl_file ; -1 0 0 0.70 0.50 2 0 0 262.17 14.60 -2 0 0 259.57 14.60 -3 0 0 -4.10 1.40 3 0 0 -4.90 1.50 4 0 0 682.93 37.10 -4 0 0 653.23 37.00 -5 0 0 -2.20 2.70 6 0 0 1979.30 102.89 -6 0 0 1824.32 102.79 -6 0 0 1791.82 95.39 -7 0 0 -3.30 2.80 -7 0 0 -0.90 3.20 -7 0 0 1.70 3.00 -8 0 0 399.66 20.30 -8 0 0 370.66 20.30 -8 0 0 331.37 23.00 -8 0 0 387.56 21.00 8 0 0 414.56 22.00 -8 0 0 354.66 19.40 -9 0 0 1.00 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8.90 5.80 -11 -3 0 2.60 3.10 -11 3 0 1.80 2.90 -11 3 0 4.90 3.90 -11 3 0 2.80 2.80 11 3 0 9.20 5.80 11 3 0 5.60 5.00 -11 3 0 -1.50 4.40 -11 3 0 -1.00 3.80 -12 -3 0 6.30 3.40 -12 3 0 4.20 3.00 -12 3 0 2.40 3.20 12 3 0 9.50 5.30 -12 3 0 2.60 4.00 -12 3 0 -0.70 4.20 -12 3 0 -2.00 4.90 -13 -3 0 1.20 3.60 -13 -3 0 4.90 7.10 -13 -3 0 6.80 5.40 -13 3 0 -7.10 5.30 -13 3 0 -6.10 3.40 -13 3 0 -1.00 4.10 -13 3 0 -2.30 3.30 -13 3 0 -7.30 4.40 -14 -3 0 24.70 5.30 -14 -3 0 37.40 8.10 -14 3 0 18.80 5.30 -14 3 0 30.20 5.10 -14 3 0 33.30 6.60 -14 3 0 20.50 4.20 -14 3 0 23.50 4.10 -15 -3 0 16.50 9.00 -15 -3 0 1.90 4.20 -15 -3 0 -8.10 5.10 -15 3 0 -0.30 4.10 -15 3 0 -7.60 6.70 -15 3 0 -6.10 4.10 -16 -3 0 1.20 4.70 -16 -3 0 -6.30 5.50 -16 3 0 -1.20 4.40 -16 3 0 -6.90 7.80 -16 3 0 -4.50 4.40 -17 -3 0 -2.00 5.10 -17 -3 0 -3.50 6.10 -17 3 0 2.80 8.60 -17 3 0 -5.90 4.80 -17 3 0 3.60 4.80 -18 -3 0 6.10 6.50 -18 3 0 -7.80 6.80 -18 3 0 6.80 5.10 -18 3 0 5.60 9.10 -18 3 0 -4.00 5.20 -19 -3 0 1.30 6.70 -19 3 0 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5.60 2.50 -9 4 0 -4.20 3.10 -9 4 0 -0.80 2.40 -9 4 0 -0.80 3.20 9 4 0 -5.50 5.50 -9 4 0 -2.10 3.30 -9 4 0 2.00 2.20 -9 4 0 1.60 3.50 -10 -4 0 50.49 8.70 -10 -4 0 54.79 6.60 10 4 0 37.90 8.90 10 4 0 43.00 7.80 -10 4 0 45.70 8.30 -10 4 0 58.59 6.70 -10 4 0 42.90 6.20 -10 4 0 47.10 5.90 -10 4 0 47.70 6.50 -11 -4 0 154.78 13.10 -11 -4 0 154.98 10.60 -11 4 0 152.98 12.10 -11 4 0 137.69 11.00 -11 4 0 152.08 10.10 11 4 0 161.18 12.10 -11 4 0 154.28 10.50 -11 4 0 163.38 10.80 11 4 0 160.08 13.20 -12 -4 0 84.89 8.20 -12 -4 0 97.39 10.80 -12 4 0 97.89 8.80 -12 4 0 75.09 8.20 12 4 0 81.79 10.50 -12 4 0 88.59 8.00 -12 4 0 85.09 8.10 -12 4 0 78.49 10.50 -13 -4 0 193.38 12.90 -13 -4 0 217.28 16.30 -13 4 0 188.38 12.60 -13 4 0 194.98 14.70 -13 4 0 202.38 13.20 -13 4 0 190.58 12.40 13 4 0 190.68 15.50 -13 4 0 181.38 14.00 -14 -4 0 7.50 3.80 -14 -4 0 22.80 8.70 -14 4 0 -1.40 6.00 -14 4 0 0.20 3.70 -14 4 0 4.60 3.90 -15 -4 0 4.30 4.10 -15 -4 0 15.20 9.70 -15 4 0 -1.10 4.20 -16 -4 0 36.20 6.50 -16 4 0 27.80 5.00 -16 4 0 40.60 8.30 -16 4 0 29.80 5.00 -17 4 0 2.20 5.00 -18 -4 0 17.80 6.80 -18 4 0 12.90 9.10 -18 4 0 4.50 5.10 -18 4 0 14.20 5.30 -19 -4 0 13.70 7.10 -19 4 0 2.00 5.30 -19 4 0 0.80 9.20 -19 4 0 10.80 5.50 -1 -5 0 -2.30 3.10 2 -5 0 104.79 6.80 -2 -5 0 105.49 8.00 2 5 0 89.79 8.00 -3 -5 0 6.60 2.40 3 -5 0 4.60 2.40 -4 -5 0 15.50 3.30 4 5 0 14.90 4.70 -4 5 0 10.10 3.30 -5 -5 0 83.39 7.30 5 -5 0 72.69 6.00 5 5 0 80.29 8.70 -5 5 0 68.59 6.00 -5 5 0 72.99 7.10 -5 5 0 82.49 6.10 5 5 0 79.49 7.50 -5 5 0 67.59 6.20 5 5 0 63.89 7.60 -6 -5 0 118.19 8.70 -6 -5 0 111.59 9.60 -6 5 0 117.09 7.80 -6 5 0 122.99 7.80 -6 5 0 93.09 10.50 6 5 0 92.99 8.20 -6 5 0 114.49 7.50 -6 5 0 106.99 7.70 6 5 0 97.99 9.10 -6 5 0 121.79 8.70 6 5 0 117.19 10.10 -7 -5 0 66.29 7.70 7 5 0 55.29 6.20 -7 5 0 40.50 5.80 -7 5 0 54.49 5.90 7 5 0 52.69 7.50 -7 5 0 39.80 6.00 -7 5 0 51.49 5.90 -8 -5 0 16.20 5.50 -8 5 0 13.80 2.50 -8 5 0 16.10 2.70 8 5 0 11.00 6.00 -8 5 0 21.00 3.90 -8 5 0 6.20 6.40 -8 5 0 18.70 3.50 8 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297.67 20.80 -1 6 0 291.17 20.90 1 6 0 314.67 17.00 -1 6 0 260.37 16.20 1 6 0 293.07 15.40 1 6 0 277.77 16.50 -2 -6 0 816.22 45.50 2 -6 0 761.72 42.10 -2 6 0 810.02 53.79 -2 6 0 716.33 43.00 2 6 0 818.92 48.50 2 6 0 934.61 45.60 2 6 0 848.22 43.40 2 6 0 812.72 53.79 3 -6 0 6.30 2.50 -3 -6 0 11.40 3.60 -3 6 0 5.30 2.30 -3 6 0 5.10 5.90 3 6 0 4.70 4.50 3 6 0 16.10 5.90 3 6 0 0.00 4.30 -3 6 0 3.60 3.10 -4 6 0 1101.69 58.69 -4 6 0 1142.09 59.59 4 6 0 1228.38 66.99 -4 6 0 1006.50 59.29 4 6 0 1031.40 73.69 -4 6 0 1127.59 55.49 4 6 0 1170.18 59.69 -4 6 0 1081.49 73.89 4 6 0 1265.27 62.89 -5 -6 0 -0.40 5.00 5 6 0 -6.40 3.90 -5 6 0 4.00 2.70 -5 6 0 0.30 3.40 5 6 0 -4.00 4.30 5 6 0 4.10 5.30 -5 6 0 2.70 2.00 -5 6 0 -4.80 6.10 -5 6 0 3.80 2.40 5 6 0 -1.00 4.90 -6 -6 0 193.18 11.90 -6 -6 0 173.08 13.40 -6 6 0 167.48 14.50 -6 6 0 188.68 11.70 -6 6 0 187.68 10.40 -6 6 0 184.48 10.80 -6 6 0 164.58 11.00 6 6 0 158.68 11.60 6 6 0 165.08 13.50 6 6 0 177.08 12.30 -7 -6 0 45.80 8.50 -7 6 0 60.39 5.90 7 6 0 38.50 7.00 7 6 0 45.30 7.10 -7 6 0 52.79 6.20 -7 6 0 50.89 8.20 -7 6 0 53.49 6.30 -7 6 0 55.89 7.60 -7 6 0 52.89 6.10 -8 -6 0 289.37 19.90 8 6 0 297.37 20.10 -8 6 0 312.97 17.70 -8 6 0 290.87 16.90 8 6 0 302.67 18.50 8 6 0 261.97 17.00 -8 6 0 281.57 21.70 -8 6 0 319.27 16.50 -8 6 0 298.37 15.90 -8 6 0 281.97 16.80 -9 -6 0 53.79 9.70 -9 6 0 56.09 8.70 9 6 0 43.40 7.00 -9 6 0 68.49 6.90 9 6 0 57.59 8.30 -9 6 0 56.69 6.70 9 6 0 53.69 8.40 -9 6 0 59.39 7.10 -9 6 0 55.19 7.00 -9 6 0 59.19 8.80 -10 -6 0 26.00 7.30 -10 6 0 13.70 3.20 -10 6 0 22.40 4.10 -10 6 0 18.00 4.60 10 6 0 8.40 7.30 10 6 0 15.20 4.80 -10 6 0 12.80 7.50 -10 6 0 12.20 3.20 -10 6 0 7.80 4.30 -11 -6 0 5.90 7.50 -11 6 0 -3.70 3.20 11 6 0 -8.00 4.70 -11 6 0 -0.80 3.20 -11 6 0 -0.70 3.80 -11 6 0 -4.50 4.40 -12 6 0 7.50 3.60 -12 6 0 10.90 4.90 -12 6 0 13.20 4.50 12 6 0 15.20 8.30 -12 6 0 11.30 3.80 -13 6 0 98.29 12.40 -13 6 0 132.09 11.00 13 6 0 129.99 13.90 -13 6 0 116.59 9.70 -13 6 0 132.79 10.10 14 6 0 6.70 9.00 15 6 0 19.50 10.20 -18 -6 0 100.39 14.20 -18 6 0 62.79 10.20 -18 6 0 73.49 13.10 0 7 0 23.10 6.70 0 7 0 14.50 3.90 0 7 0 7.40 2.90 1 -7 0 47.80 5.20 1 7 0 35.60 6.90 1 7 0 50.89 6.60 1 7 0 52.49 8.70 1 7 0 36.40 6.00 -1 7 0 46.80 6.00 -1 7 0 37.80 6.30 1 7 0 37.20 6.40 2 7 0 15.60 4.90 2 7 0 31.10 8.10 2 7 0 22.70 4.80 -2 7 0 34.40 5.70 -2 7 0 24.60 4.10 3 7 0 -2.50 4.50 -3 7 0 6.10 2.00 -3 7 0 8.20 6.60 3 7 0 1.90 6.30 -3 7 0 0.90 3.60 -3 7 0 3.20 2.50 -3 7 0 5.50 2.40 4 7 0 16.30 6.40 -4 7 0 15.30 3.90 4 7 0 7.90 4.40 4 7 0 29.90 7.20 4 7 0 15.00 5.10 -5 -7 0 32.00 6.10 5 7 0 29.10 5.20 5 7 0 30.90 7.60 5 7 0 37.40 8.00 -5 7 0 37.10 6.00 5 7 0 38.40 7.30 -5 7 0 36.60 9.10 -6 -7 0 -7.30 5.60 6 7 0 -3.50 5.70 -6 7 0 2.90 2.30 -6 7 0 -0.40 4.00 -6 7 0 0.40 2.70 -6 7 0 3.20 3.20 -7 -7 0 63.49 9.40 -7 7 0 64.09 7.10 -7 7 0 40.50 10.20 -7 7 0 74.49 8.20 -7 7 0 61.89 6.90 -7 7 0 69.59 7.20 7 7 0 55.49 8.10 7 7 0 59.39 8.00 7 7 0 50.69 9.70 -8 -7 0 13.60 6.60 -8 7 0 8.70 3.90 8 7 0 6.20 5.10 8 7 0 -0.90 6.70 -8 7 0 6.10 7.80 -8 7 0 12.10 2.90 8 7 0 14.40 5.30 -8 7 0 16.00 4.60 -8 7 0 11.00 3.20 -9 -7 0 25.60 7.20 -9 7 0 12.60 3.30 -9 7 0 13.90 4.70 -9 7 0 5.00 8.10 9 7 0 14.30 7.40 -9 7 0 13.40 4.20 -9 7 0 12.80 3.30 9 7 0 15.60 5.40 -10 -7 0 58.29 10.50 10 7 0 40.60 8.50 -10 7 0 52.99 7.90 -10 7 0 41.30 9.10 10 7 0 42.50 6.40 -10 7 0 55.59 6.60 -10 7 0 39.90 7.30 -10 7 0 45.40 7.10 -11 -7 0 15.50 7.80 -11 7 0 7.30 4.00 -11 7 0 1.50 5.00 -11 7 0 3.60 3.60 11 7 0 5.50 5.80 11 7 0 -0.40 7.90 -11 7 0 1.40 3.50 -12 7 0 9.70 4.10 -12 7 0 6.40 3.70 -12 7 0 4.30 3.90 -12 7 0 -1.50 5.00 12 7 0 17.30 8.90 -13 -7 0 16.20 9.60 -13 7 0 -1.80 4.10 -13 7 0 -4.90 3.80 -13 7 0 2.90 5.40 -14 7 0 -0.60 4.00 14 7 0 8.10 9.90 -14 7 0 -1.30 4.40 15 7 0 17.40 11.00 -17 -7 0 12.70 7.30 -18 -7 0 23.80 7.60 0 -8 0 156.78 10.20 0 8 0 157.08 11.10 0 8 0 141.89 11.10 0 8 0 160.18 10.20 0 8 0 146.39 10.30 0 8 0 163.98 14.20 1 -8 0 880.81 53.89 -1 -8 0 927.11 54.09 1 8 0 983.50 64.19 -1 8 0 967.30 50.69 -1 8 0 984.10 57.59 -1 8 0 976.80 64.29 1 8 0 1007.90 57.79 -1 8 0 1012.60 48.30 -1 8 0 951.80 51.69 1 8 0 1034.80 51.99 -2 8 0 7.40 2.20 2 8 0 18.00 7.20 -2 8 0 3.10 2.90 2 8 0 1.20 5.20 -2 8 0 4.20 4.40 2 8 0 0.10 4.20 2 8 0 5.30 4.70 -2 8 0 17.40 7.30 -2 8 0 3.10 2.50 -3 8 0 798.72 42.10 -3 8 0 737.53 42.70 -3 8 0 747.83 42.90 3 8 0 876.21 45.40 -3 8 0 792.52 53.59 3 8 0 813.62 48.30 3 8 0 837.22 43.30 3 8 0 793.52 53.39 -3 8 0 835.22 40.10 4 8 0 24.60 5.70 -4 8 0 20.30 3.20 4 8 0 17.50 4.90 -4 8 0 21.60 4.80 -4 8 0 15.50 2.70 4 8 0 18.60 5.70 -4 8 0 29.80 7.90 -5 -8 0 798.32 51.99 5 8 0 874.81 52.09 5 8 0 807.62 57.09 -5 8 0 839.42 46.10 -5 8 0 884.71 46.20 -5 8 0 893.61 43.00 5 8 0 877.71 46.40 -5 8 0 859.81 57.59 -5 8 0 896.21 45.50 5 8 0 910.71 48.90 -6 -8 0 375.96 25.30 6 8 0 401.86 22.70 6 8 0 386.46 25.50 -6 8 0 395.16 22.20 -6 8 0 418.06 22.50 6 8 0 396.36 23.70 -6 8 0 408.06 21.70 6 8 0 346.57 27.20 -6 8 0 412.36 20.70 -6 8 0 388.66 28.10 -7 -8 0 -5.00 6.60 -7 8 0 2.00 3.00 -7 8 0 0.40 3.70 -7 8 0 -1.00 4.80 7 8 0 0.40 5.70 7 8 0 -3.20 6.70 -7 8 0 2.90 3.30 -8 -8 0 -0.60 7.00 -8 8 0 3.50 3.10 -8 8 0 -11.20 8.50 -8 8 0 4.40 3.30 -8 8 0 2.80 4.10 -8 8 0 8.60 4.90 8 8 0 7.40 5.90 -9 -8 0 71.39 11.00 -9 8 0 70.89 8.50 -9 8 0 70.89 10.00 -9 8 0 70.69 8.20 -9 8 0 52.79 11.50 -9 8 0 66.49 8.00 9 8 0 72.29 9.40 -10 -8 0 3.00 7.70 -10 8 0 -1.90 3.50 -10 8 0 -3.70 5.20 -10 8 0 -2.60 3.50 10 8 0 6.00 6.50 -11 8 0 70.09 9.60 11 8 0 58.99 11.80 -11 8 0 81.19 8.40 11 8 0 88.29 10.20 -11 8 0 57.29 11.00 -11 8 0 66.49 8.70 -11 8 0 50.59 12.10 -12 -8 0 7.60 9.20 -12 8 0 -2.70 5.60 -12 8 0 -3.50 4.20 -12 8 0 -5.60 3.90 -13 8 0 8.00 4.80 -13 8 0 10.00 4.20 13 8 0 9.80 10.30 -13 8 0 16.50 6.10 -14 8 0 -0.90 4.90 -14 8 0 -4.70 4.20 14 8 0 -5.60 10.60 15 8 0 64.39 13.20 16 8 0 34.10 12.30 -17 8 0 11.00 7.70 -17 8 0 23.10 6.20 -17 8 0 27.20 5.30 0 9 0 10.50 3.70 0 9 0 19.60 4.90 0 9 0 9.90 6.00 0 9 0 13.90 3.50 1 -9 0 55.19 5.30 -1 9 0 59.79 10.40 -1 9 0 54.79 5.80 -1 9 0 58.79 6.80 1 9 0 38.40 6.90 1 9 0 32.70 7.40 1 9 0 41.20 5.50 -1 9 0 39.20 7.40 1 9 0 64.99 10.30 1 9 0 41.00 6.90 2 9 0 52.39 7.70 2 9 0 57.19 9.70 -2 9 0 42.20 8.10 -2 9 0 43.10 6.10 2 9 0 48.80 8.00 3 9 0 -5.10 4.80 -3 9 0 18.70 8.40 -3 9 0 4.30 2.90 -3 9 0 9.30 2.70 -3 9 0 -6.70 5.30 3 9 0 -2.80 6.30 -3 9 0 7.80 3.30 3 9 0 15.80 7.50 4 9 0 16.60 7.80 -4 9 0 9.40 3.30 4 9 0 -2.50 6.00 4 9 0 -1.00 5.00 -4 9 0 2.70 5.20 -4 9 0 16.20 8.70 4 9 0 7.30 6.40 -4 9 0 12.60 2.80 -4 9 0 7.70 3.50 -5 9 0 58.39 7.70 -5 9 0 56.89 7.30 5 9 0 47.60 9.80 -5 9 0 48.70 11.50 -5 9 0 55.69 7.70 -5 9 0 47.00 8.30 5 9 0 44.30 9.10 -6 9 0 16.10 3.90 -6 9 0 14.80 3.70 -6 9 0 15.90 5.60 -6 9 0 20.70 9.20 6 9 0 13.40 6.40 -7 9 0 0.60 3.50 -7 9 0 -0.10 3.90 7 9 0 2.40 7.40 7 9 0 0.10 6.40 -7 9 0 -5.50 5.50 -7 9 0 -0.10 3.20 -7 9 0 -9.70 8.90 -8 -9 0 -0.60 7.40 -8 9 0 1.10 4.20 -8 9 0 0.40 9.20 -8 9 0 4.30 3.60 -8 9 0 5.30 3.40 -8 9 0 10.80 5.60 8 9 0 12.40 6.70 -9 -9 0 25.40 8.30 9 9 0 19.20 8.30 -9 9 0 14.20 4.70 -9 9 0 11.00 9.90 -9 9 0 18.30 6.10 -9 9 0 15.70 4.00 -10 -9 0 7.00 8.80 -10 9 0 -4.50 4.80 10 9 0 -11.50 8.40 -10 9 0 -2.50 3.90 -10 9 0 -8.10 6.00 -10 9 0 0.40 3.90 -10 9 0 -12.80 9.90 -11 -9 0 -3.80 9.30 11 9 0 13.50 7.80 -11 9 0 -5.50 4.20 -11 9 0 -5.20 3.90 -11 9 0 -2.50 6.20 -12 -9 0 12.00 10.30 -12 9 0 -7.20 4.50 -12 9 0 -6.50 6.40 -12 9 0 -6.60 4.00 -13 -9 0 18.30 11.10 -13 9 0 -6.40 4.20 -13 9 0 -3.10 6.60 -13 9 0 -5.10 4.90 14 9 0 13.40 11.60 -15 -9 0 40.70 13.30 15 9 0 18.50 12.70 16 9 0 50.79 13.40 0 10 0 1525.15 80.19 0 10 0 1450.15 99.09 0 10 0 1605.34 83.59 0 10 0 1480.65 89.29 0 10 0 1486.35 78.59 1 10 0 123.19 12.70 -1 10 0 133.19 14.50 1 10 0 155.78 14.40 1 10 0 122.79 11.40 -1 10 0 144.59 10.70 -1 10 0 107.29 11.80 1 10 0 147.99 10.40 -1 10 0 122.79 9.20 -1 10 0 122.69 10.50 2 10 0 61.69 8.10 2 10 0 42.10 9.00 2 10 0 57.89 8.60 -2 10 0 62.49 8.40 -2 10 0 46.10 7.80 -2 10 0 71.89 12.00 -2 10 0 67.99 7.00 2 10 0 82.49 11.40 -3 10 0 172.68 14.00 3 10 0 191.58 15.10 3 10 0 171.48 14.60 -3 10 0 204.28 17.50 -3 10 0 195.68 12.30 3 10 0 203.08 16.70 3 10 0 197.78 13.80 -3 10 0 192.08 12.20 -4 10 0 49.10 11.80 -4 10 0 31.10 6.90 4 10 0 30.50 7.50 -4 10 0 41.70 7.30 -4 10 0 46.40 7.60 -4 10 0 35.40 7.10 4 10 0 45.50 8.10 4 10 0 50.29 10.20 -5 10 0 45.00 8.10 -5 10 0 49.10 10.50 5 10 0 46.00 9.30 -5 10 0 49.20 8.20 -5 10 0 42.50 7.20 5 10 0 44.40 8.00 -5 10 0 37.60 7.60 -6 10 0 204.28 13.70 6 10 0 192.98 14.50 -6 10 0 212.58 13.00 -6 10 0 191.48 13.50 6 10 0 182.08 15.20 -6 10 0 200.38 12.50 6 10 0 160.78 16.30 -6 10 0 178.18 17.70 7 10 0 25.20 9.10 -7 10 0 22.20 4.60 -7 10 0 22.10 3.90 -7 10 0 38.70 6.90 -7 10 0 29.60 10.60 7 10 0 40.60 7.90 -7 10 0 22.00 4.20 7 10 0 10.20 8.00 -8 10 0 27.70 4.30 8 10 0 19.10 8.50 -8 10 0 25.40 5.00 -8 10 0 38.40 7.10 -8 10 0 27.10 4.50 -8 10 0 36.70 11.40 -9 -10 0 -13.30 8.80 -9 10 0 -11.00 10.90 -9 10 0 -5.50 6.70 -9 10 0 -5.10 4.00 -9 10 0 -1.90 4.80 -9 10 0 0.80 4.10 -10 -10 0 33.30 10.70 -10 10 0 26.00 4.90 -10 10 0 26.80 5.70 10 10 0 25.20 9.90 -10 10 0 45.50 7.60 -10 10 0 31.00 4.70 -10 10 0 42.30 12.30 -11 -10 0 -12.80 10.90 -11 10 0 -1.60 7.10 -11 10 0 -3.40 4.20 -11 10 0 -4.50 4.60 -12 -10 0 36.90 11.90 -12 10 0 17.30 4.60 -12 10 0 13.50 5.10 12 10 0 6.40 10.70 -12 10 0 24.50 7.50 -12 10 0 6.10 6.30 -13 -10 0 20.90 12.10 -13 10 0 -1.90 4.60 -13 10 0 2.70 5.30 13 10 0 -7.40 11.30 -13 10 0 3.40 7.10 -14 10 0 28.60 5.30 -14 10 0 53.19 10.30 -14 10 0 33.90 6.40 -14 10 0 22.10 7.50 -15 -10 0 35.80 13.80 15 10 0 21.50 13.30 -15 10 0 -1.10 5.90 -15 10 0 -1.00 4.90 -16 -10 0 65.19 16.10 16 10 0 96.89 17.60 0 11 0 9.20 9.90 0 11 0 -13.10 7.50 0 11 0 -4.30 6.00 -1 11 0 44.50 8.40 1 11 0 58.59 12.20 -1 11 0 73.79 12.90 -1 11 0 50.49 8.80 -2 11 0 33.90 10.60 2 11 0 34.10 9.70 -3 11 0 19.00 7.70 3 11 0 19.30 8.90 -3 11 0 17.70 4.40 -3 11 0 17.80 3.40 3 11 0 19.30 7.20 -4 11 0 -1.00 3.30 -4 11 0 12.50 10.50 4 11 0 -4.40 8.50 -4 11 0 2.10 4.10 4 11 0 8.40 9.10 -4 11 0 -11.90 7.20 -5 11 0 56.99 8.90 -5 11 0 73.09 8.80 -5 11 0 77.19 13.80 -5 11 0 61.69 10.50 5 11 0 63.19 12.10 6 11 0 6.90 8.40 -6 11 0 -0.50 4.20 6 11 0 -0.90 9.20 -6 11 0 -3.40 11.00 -6 11 0 0.70 3.70 -6 11 0 -2.00 7.40 -6 11 0 -0.50 4.20 -7 11 0 36.20 12.10 -7 11 0 34.10 8.00 -7 11 0 26.60 4.80 -7 11 0 23.70 4.90 7 11 0 11.00 9.80 7 11 0 7.70 9.00 7 11 0 41.50 8.80 -8 11 0 8.80 4.50 8 11 0 -10.90 8.50 -8 11 0 7.30 4.90 -8 11 0 1.40 11.70 -8 11 0 4.20 7.70 -8 11 0 4.20 4.30 -9 11 0 5.10 4.50 -9 11 0 12.80 12.50 -9 11 0 18.10 7.80 -9 11 0 7.70 5.30 9 11 0 -1.30 9.20 -9 11 0 10.50 4.60 -10 11 0 -16.40 12.60 -10 11 0 -6.60 5.40 -10 11 0 0.10 7.90 -10 11 0 -5.10 4.60 -10 11 0 -1.50 4.60 -11 11 0 13.50 5.10 -11 11 0 3.70 13.90 11 11 0 7.70 10.40 -11 11 0 12.80 4.80 -11 11 0 9.10 5.90 -11 11 0 14.40 8.20 -12 11 0 -10.00 6.30 -12 11 0 -0.40 5.20 -12 11 0 -2.70 4.70 -12 11 0 3.00 8.10 -13 11 0 -0.10 8.00 13 11 0 4.60 11.70 -13 11 0 1.00 4.90 -13 11 0 -2.10 5.70 -14 11 0 -4.10 5.00 14 11 0 12.70 12.90 -14 11 0 -12.30 7.20 -14 11 0 -1.00 8.30 -14 11 0 -5.00 5.90 15 11 0 37.60 13.60 -15 11 0 1.40 6.20 0 12 0 107.59 14.40 0 12 0 85.99 13.50 0 12 0 96.69 11.10 -1 12 0 35.20 11.40 1 12 0 27.70 10.80 -1 12 0 14.80 8.90 2 12 0 510.55 34.60 -2 12 0 565.34 32.00 -2 12 0 536.35 39.10 2 12 0 544.25 32.30 -2 12 0 628.84 33.90 -2 12 0 521.75 28.80 2 12 0 508.85 38.50 -3 12 0 297.77 24.10 -3 12 0 300.47 19.90 -3 12 0 274.87 17.50 3 12 0 269.27 22.80 -3 12 0 272.47 17.10 3 12 0 295.47 20.40 3 12 0 282.17 20.30 -4 12 0 213.38 19.50 4 12 0 211.88 17.20 -4 12 0 189.58 14.00 4 12 0 184.58 16.40 -4 12 0 196.88 13.40 -4 12 0 196.38 15.90 4 12 0 182.08 18.00 5 12 0 160.08 17.60 5 12 0 171.08 15.60 5 12 0 208.78 16.30 -5 12 0 192.28 19.70 -5 12 0 189.38 13.60 -5 12 0 198.48 13.20 -5 12 0 182.88 15.50 -6 12 0 47.70 9.50 -6 12 0 25.50 5.10 -6 12 0 36.30 9.20 -6 12 0 41.60 8.80 -6 12 0 51.19 13.50 6 12 0 21.90 9.10 6 12 0 39.10 11.10 7 12 0 18.90 9.80 -7 12 0 -6.40 4.20 -7 12 0 -1.10 4.70 -7 12 0 -12.00 12.40 -7 12 0 -5.90 4.60 8 12 0 14.90 9.70 -8 12 0 31.50 5.30 -8 12 0 41.70 9.40 -8 12 0 23.30 5.00 -8 12 0 40.70 13.90 -8 12 0 23.80 5.50 -9 12 0 5.20 13.70 -9 12 0 5.20 5.50 -9 12 0 13.50 9.00 -9 12 0 9.10 4.90 -9 12 0 9.60 5.10 10 12 0 2.80 10.40 -10 12 0 11.00 5.20 -10 12 0 15.10 5.30 -10 12 0 10.10 6.00 -10 12 0 21.40 9.30 -10 12 0 14.50 14.50 -11 12 0 140.49 14.20 -11 12 0 119.39 14.20 -11 12 0 107.89 11.90 -11 12 0 125.59 18.70 -11 12 0 124.99 13.30 11 12 0 125.09 16.00 12 12 0 -3.70 11.50 -12 12 0 -4.10 6.80 -12 12 0 -2.30 5.20 -12 12 0 5.10 9.20 -12 12 0 -2.80 5.60 -13 12 0 -4.30 6.00 13 12 0 2.60 12.30 -13 12 0 -9.50 7.20 -13 12 0 1.30 8.90 -13 12 0 -7.70 5.40 -14 12 0 47.10 10.00 -14 12 0 24.30 6.80 -14 12 0 30.00 8.10 0 13 0 15.30 11.80 0 13 0 -15.50 10.00 -1 13 0 -4.80 9.70 1 13 0 2.30 11.20 1 13 0 -11.90 8.10 1 13 0 -10.00 9.90 -1 13 0 14.00 7.50 -1 13 0 17.30 11.50 2 13 0 29.30 9.00 -2 13 0 35.70 10.50 2 13 0 54.09 13.20 -3 13 0 13.20 10.20 3 13 0 21.00 11.50 3 13 0 19.40 10.30 -3 13 0 36.90 13.20 -3 13 0 19.30 5.40 4 13 0 11.70 8.90 -4 13 0 24.90 10.00 4 13 0 40.80 10.70 4 13 0 15.50 11.50 -4 13 0 54.89 10.30 -5 13 0 -13.30 9.50 5 13 0 11.30 10.50 -5 13 0 1.40 5.20 -5 13 0 10.40 13.20 -5 13 0 -0.90 4.10 5 13 0 -6.30 11.10 -6 13 0 2.90 4.30 -6 13 0 -16.30 10.00 -6 13 0 12.00 14.00 6 13 0 -10.70 11.10 -6 13 0 8.80 5.40 -7 13 0 5.70 5.30 -7 13 0 -3.80 4.50 7 13 0 4.70 11.20 -7 13 0 -10.10 9.90 -7 13 0 -6.00 13.90 -8 13 0 14.10 5.40 -8 13 0 4.40 10.10 -8 13 0 -4.60 14.50 -8 13 0 7.10 5.60 -8 13 0 7.20 4.80 -9 13 0 -1.90 5.00 -9 13 0 4.00 9.90 -9 13 0 -0.40 5.30 -9 13 0 -20.70 14.80 -9 13 0 -4.60 5.80 10 13 0 1.70 10.90 -10 13 0 8.50 5.50 -10 13 0 2.60 16.20 -10 13 0 19.40 10.50 -10 13 0 11.90 5.50 -10 13 0 2.80 6.10 -11 13 0 -2.10 15.90 -11 13 0 -8.50 6.60 -11 13 0 -1.20 10.20 -11 13 0 -3.00 5.50 11 13 0 -9.30 11.10 -11 13 0 -3.20 5.60 -12 13 0 -2.00 6.30 -12 13 0 -5.80 6.90 12 13 0 3.80 11.70 -12 13 0 -7.50 10.00 0 14 0 128.79 13.00 0 14 0 113.79 16.20 0 14 0 95.29 16.30 1 14 0 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3 13 -5 247.58 21.30 -2 13 5 347.97 21.60 2 13 -5 380.36 24.10 2 13 -5 336.87 29.20 -2 13 5 349.96 28.10 -2 13 5 371.06 23.50 2 13 -5 339.17 24.90 1 13 -5 41.70 10.80 -1 13 5 26.50 6.10 1 13 -5 25.10 4.90 1 13 -5 40.40 10.00 1 13 -5 31.00 14.80 0 13 -5 0.40 4.40 0 13 -5 -17.50 13.30 0 13 5 -2.90 6.80 0 13 -5 -5.80 9.80 0 13 5 6.90 11.40 0 13 5 -5.80 10.20 0 13 -5 6.40 9.00 -1 13 -5 -7.00 13.60 -1 13 -5 -3.80 10.10 1 13 5 3.00 11.20 1 13 5 8.10 10.00 1 13 5 -5.10 7.30 -1 13 -5 1.50 4.70 -2 13 -5 208.68 15.40 -2 13 -5 222.28 18.00 2 13 5 225.68 17.10 2 13 5 202.68 16.80 2 13 5 201.18 19.80 -2 13 -5 192.38 21.40 3 13 5 145.09 13.70 -3 13 -5 112.49 14.60 3 13 5 107.49 12.50 -3 13 -5 99.79 11.90 3 13 5 116.39 15.40 -3 13 -5 114.19 17.80 4 13 5 155.48 17.60 4 13 5 172.08 15.00 -4 13 -5 160.68 14.10 -4 13 -5 188.38 21.50 4 13 5 207.18 15.90 -4 13 -5 168.58 16.60 5 13 5 2.20 10.40 -5 13 -5 -12.60 9.70 5 13 5 -6.10 8.40 -5 13 -5 -2.10 14.70 -5 13 -5 -4.20 5.10 -6 13 -5 181.78 14.90 -6 13 -5 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2.10 5.00 -10 -2 -9 19.30 6.90 -10 2 -9 12.20 5.70 10 2 9 10.00 6.00 -10 2 -9 5.50 3.00 -11 -2 -9 23.60 7.60 -11 2 -9 15.70 6.30 11 2 9 13.90 6.20 -12 -2 -9 20.60 8.30 -12 -2 -9 0.70 5.40 -12 2 -9 9.20 3.60 -12 2 -9 20.30 7.10 -13 -2 -9 22.20 9.00 -13 2 -9 14.40 7.80 -14 -2 -9 19.30 9.70 -14 2 -9 9.00 8.70 -15 -2 -9 28.50 10.40 -15 2 -9 4.80 4.30 -15 2 -9 10.70 9.40 -16 -2 -9 24.20 11.30 -16 2 -9 5.80 10.10 -16 2 -9 1.60 4.30 -17 -2 -9 22.50 12.10 -17 2 -9 3.20 4.50 -17 2 -9 4.40 11.00 -18 -3 9 342.67 22.30 -18 -3 9 373.26 25.70 -18 3 9 333.77 22.70 -18 3 9 352.76 22.10 -17 -3 9 3.40 6.60 -17 3 9 13.60 8.70 -17 3 9 4.80 6.00 -17 3 9 -0.60 6.70 -16 -3 9 72.19 12.40 -16 3 9 81.69 11.70 -16 3 9 98.59 11.70 -16 3 9 77.79 12.30 -15 -3 9 1.10 5.90 -15 3 9 2.60 5.30 -15 3 9 14.50 7.30 -14 -3 9 316.17 21.50 -14 -3 9 312.07 19.00 -14 3 9 298.87 18.70 -14 3 9 305.47 20.70 -14 3 9 295.47 19.40 -13 -3 9 116.19 11.70 -13 -3 9 89.09 11.00 -13 3 9 89.79 9.80 -13 3 9 86.09 10.60 -13 3 9 87.69 10.90 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86.89 7.90 -7 3 9 78.79 8.10 7 3 -9 81.09 10.00 -7 3 9 86.29 6.20 -7 3 9 72.69 7.70 -7 3 9 67.49 7.10 -6 -3 9 52.89 6.70 -6 -3 9 62.89 6.10 -6 -3 9 54.49 7.20 -6 -3 9 55.19 6.40 -6 3 9 60.69 6.80 -6 3 9 56.09 8.70 6 3 -9 66.49 9.00 6 3 -9 45.40 7.60 -6 3 9 61.09 6.70 -6 3 9 61.69 7.30 -6 3 9 66.19 5.20 -6 3 9 57.99 6.40 -5 -3 9 235.48 15.50 -5 -3 9 279.67 14.70 -5 -3 9 244.98 13.90 -5 -3 9 255.17 16.90 5 3 -9 273.97 17.60 -5 3 9 258.27 16.40 -5 3 9 232.18 18.60 -5 3 9 273.07 14.80 5 3 -9 244.68 16.10 -5 3 9 292.67 15.40 -5 3 9 275.47 14.40 -4 -3 9 75.69 6.40 -4 -3 9 73.49 7.40 -4 -3 9 75.29 6.40 -4 3 9 70.89 7.00 -4 3 9 79.99 6.70 4 3 -9 85.59 8.50 -4 3 9 87.79 7.30 4 3 -9 73.69 7.30 -4 3 9 78.29 6.60 -4 3 9 68.29 8.30 -3 -3 9 370.26 23.00 -3 -3 9 396.46 24.60 -3 -3 9 439.16 21.30 3 3 -9 392.36 23.20 -3 3 9 357.66 27.20 -3 3 9 376.86 24.40 3 3 -9 426.46 25.10 -3 3 9 458.15 22.30 -3 3 9 407.26 20.60 -2 -3 9 93.29 6.00 -2 -3 9 85.19 7.10 -2 -3 9 80.39 7.80 -2 3 9 91.79 7.00 -2 3 9 79.59 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3 9 481.15 28.00 -6 3 -9 420.66 27.50 7 -3 9 240.68 15.40 -7 -3 -9 251.87 17.40 -7 3 -9 233.58 16.30 7 3 9 256.47 17.00 7 3 9 251.87 15.70 -7 3 -9 266.67 14.90 -7 3 -9 250.57 16.40 -8 -3 -9 486.45 29.60 -8 3 -9 481.75 25.60 -8 3 -9 487.25 27.10 -8 3 -9 431.76 28.60 8 3 9 468.85 29.20 8 3 9 449.36 27.20 -9 -3 -9 3.90 6.60 9 3 9 7.80 4.30 9 3 9 -4.90 6.00 -9 3 -9 1.50 3.00 -9 3 -9 3.60 4.90 -10 -3 -9 86.09 11.10 -10 -3 -9 65.39 11.40 10 3 9 73.09 9.90 -10 3 -9 79.39 8.20 -10 3 -9 74.59 8.90 -11 -3 -9 29.50 8.30 -11 3 -9 22.90 6.50 11 3 9 27.70 7.10 -12 -3 -9 373.16 22.90 -12 -3 -9 364.56 24.90 -12 3 -9 372.66 23.70 -12 3 -9 308.47 22.90 -12 3 -9 358.46 20.80 12 3 9 361.06 23.90 -13 -3 -9 34.50 6.50 -13 3 -9 45.10 8.90 -14 -3 -9 367.36 24.40 -14 -3 -9 328.97 21.80 -14 3 -9 353.96 23.10 -14 3 -9 290.37 22.20 -14 3 -9 292.17 19.90 -15 -3 -9 21.10 6.70 -15 3 -9 23.60 4.90 -15 3 -9 41.50 9.90 -16 -3 -9 203.38 17.20 -16 3 -9 186.28 17.40 -16 3 -9 178.58 14.50 -17 -3 -9 18.70 12.00 -17 -3 -9 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2 10 47.50 6.00 2 2 -10 54.79 6.90 -1 -2 10 661.43 39.50 1 -2 -10 626.44 34.00 -1 -2 10 654.43 37.00 -1 2 10 707.73 37.00 1 2 -10 638.74 39.50 -1 2 10 659.83 39.40 0 -2 -10 54.29 4.60 0 -2 10 42.80 6.80 0 -2 10 51.69 6.10 0 -2 -10 37.70 6.70 0 2 10 50.19 6.20 0 2 10 50.09 6.70 0 2 -10 58.99 6.70 1 -2 10 391.06 21.90 -1 -2 -10 360.96 23.30 1 -2 10 364.46 23.30 -1 -2 -10 373.56 19.80 1 2 10 378.66 23.30 -1 2 -10 390.66 20.50 -1 2 -10 366.96 23.20 1 2 10 387.26 21.90 2 -2 10 199.38 12.50 2 -2 10 190.58 13.40 -2 -2 -10 195.88 11.00 -2 -2 -10 193.38 13.50 -2 2 -10 215.48 11.80 2 2 10 197.88 13.50 2 2 10 202.08 12.60 -2 2 -10 195.48 13.20 3 -2 10 111.19 9.30 -3 -2 -10 106.49 9.30 -3 2 -10 110.99 8.90 3 2 10 96.99 9.60 3 2 10 113.59 9.60 -3 2 -10 129.69 7.90 3 2 10 115.09 8.70 4 -2 10 27.20 4.80 4 -2 10 26.70 5.90 -4 -2 -10 26.90 5.10 4 2 10 29.50 5.10 4 2 10 27.30 5.20 -4 2 -10 27.60 5.80 -4 2 -10 36.80 5.60 4 2 10 25.00 4.10 5 -2 10 354.06 24.70 5 -2 10 412.06 23.40 -5 -2 -10 417.26 25.30 5 2 10 406.16 23.40 -5 2 -10 442.76 22.00 -5 2 -10 382.56 24.70 -6 -2 -10 86.39 9.60 6 -2 10 94.49 8.00 6 2 10 92.89 8.20 -6 2 -10 86.39 8.40 -6 2 -10 101.79 7.70 6 2 10 84.79 8.90 -6 2 -10 76.49 9.90 -7 -2 -10 164.38 12.60 7 -2 10 154.58 11.10 -7 2 -10 167.28 10.50 -7 2 -10 149.49 12.70 -7 2 -10 146.59 11.70 7 2 10 157.08 12.40 7 2 10 164.08 11.30 -8 -2 -10 450.15 27.60 8 -2 10 398.06 25.30 8 2 10 418.06 25.50 8 2 10 470.15 27.40 -8 2 -10 428.96 27.00 -8 2 -10 451.45 25.80 -8 2 -10 429.46 23.80 -9 -2 -10 572.84 35.00 9 2 10 568.24 34.60 -9 2 -10 554.74 30.20 -9 2 -10 588.24 32.10 -9 2 -10 554.74 34.30 9 2 10 519.55 32.20 -10 -2 -10 9.30 7.10 -10 -2 -10 -7.20 5.10 -10 2 -10 -5.40 4.90 -10 2 -10 8.70 6.00 -10 2 -10 1.10 3.00 10 2 10 11.00 6.20 -11 -2 -10 283.67 19.50 -11 -2 -10 263.97 18.90 -11 2 -10 248.28 15.90 -11 2 -10 284.77 18.50 11 2 10 253.17 18.30 -11 2 -10 233.08 18.40 -12 -2 -10 93.49 13.60 -12 -2 -10 135.89 13.60 -12 2 -10 127.99 12.50 -12 2 -10 107.69 10.20 -13 -2 -10 43.80 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340.47 22.30 -12 -4 10 -2.00 4.80 -12 -4 10 6.90 7.90 12 4 -10 -2.20 9.00 -12 4 10 -1.50 4.70 -12 4 10 0.50 6.00 -12 4 10 -5.30 10.20 -12 4 10 -4.20 4.60 -11 -4 10 1.30 5.00 -11 -4 10 6.70 7.40 -11 -4 10 -2.30 4.30 -11 4 10 -3.30 5.20 11 4 -10 -1.90 8.40 -11 4 10 -0.20 9.30 -11 4 10 -5.00 4.30 -11 4 10 -3.60 4.40 -10 -4 10 68.29 9.40 -10 -4 10 58.89 8.20 -10 -4 10 46.60 8.50 -10 4 10 47.00 9.30 -10 4 10 52.09 7.50 -10 4 10 55.89 8.90 -10 4 10 48.90 8.50 -10 4 10 68.69 11.60 10 4 -10 59.69 11.30 -9 -4 10 52.59 7.80 -9 -4 10 46.30 8.10 -9 -4 10 51.79 8.80 -9 4 10 54.99 10.90 -9 4 10 38.80 6.90 -9 4 10 31.80 4.70 -9 4 10 45.80 8.50 9 4 -10 46.00 8.70 -9 4 10 38.00 5.60 -8 -4 10 90.39 8.90 -8 -4 10 89.39 8.70 -8 -4 10 96.89 10.00 -8 4 10 99.69 11.90 -8 4 10 88.39 9.60 -8 4 10 96.79 8.50 -8 4 10 110.39 9.30 8 4 -10 81.09 11.70 -8 4 10 93.19 9.00 -7 -4 10 2.60 5.30 -7 4 10 0.00 3.50 -7 4 10 10.90 7.00 -7 4 10 0.90 4.40 -7 4 10 5.60 3.50 -7 4 10 7.50 4.30 7 4 -10 0.70 6.90 -6 -4 10 -3.80 5.00 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10 36.40 6.30 0 -4 10 152.98 12.20 0 -4 10 168.28 11.30 0 4 10 167.28 13.50 0 4 10 174.38 11.20 0 4 10 180.38 10.40 0 4 10 163.88 12.10 0 4 -10 188.38 12.30 0 4 -10 182.68 11.10 0 4 -10 175.38 11.30 -1 -4 -10 45.40 6.00 1 -4 10 52.79 6.20 -1 4 -10 53.29 6.80 -1 4 -10 52.79 7.20 1 4 10 45.70 6.00 1 4 10 46.70 6.90 -1 4 -10 60.49 6.80 1 4 10 42.80 8.00 1 4 10 45.30 6.10 -2 -4 -10 133.79 11.40 2 4 10 143.09 11.20 -2 4 -10 162.68 10.00 2 4 10 142.79 9.30 2 4 10 150.68 10.20 -2 4 -10 141.59 10.60 -2 4 -10 162.78 10.50 2 4 10 141.59 12.10 -3 -4 -10 246.18 17.30 3 4 10 242.38 18.40 -3 4 -10 280.07 15.20 3 4 10 250.17 15.70 3 4 10 252.87 17.00 -3 4 -10 254.07 16.60 -3 4 -10 280.37 15.80 -4 -4 -10 37.90 6.00 4 4 10 32.40 6.20 4 4 10 38.10 6.30 -4 4 -10 40.60 7.60 -4 4 -10 38.30 6.20 -4 4 -10 31.80 6.70 5 -4 10 114.09 9.50 -5 -4 -10 134.99 11.30 -5 4 -10 120.99 11.00 5 4 10 129.19 9.70 -5 4 -10 133.89 9.70 -5 4 -10 126.29 9.90 6 -4 10 11.80 3.90 -6 -4 -10 14.50 6.20 6 4 10 15.70 4.20 -6 4 -10 14.40 4.60 -6 4 -10 8.30 3.10 6 4 10 15.70 5.80 -7 -4 -10 397.96 25.50 7 4 10 393.86 25.20 -7 4 -10 419.16 22.20 -7 4 -10 359.06 24.40 7 4 10 399.06 23.70 -7 4 -10 393.26 23.40 -8 -4 -10 59.99 10.60 -8 4 -10 55.19 8.10 8 4 10 56.59 9.60 -8 4 -10 52.49 7.60 -9 -4 -10 57.09 11.00 -9 4 -10 43.60 8.30 -9 4 -10 45.00 7.80 9 4 10 43.20 9.40 -10 -4 -10 21.90 5.70 -10 4 -10 21.70 4.00 -11 -4 -10 56.29 12.40 -11 -4 -10 88.99 13.00 11 4 10 72.29 11.00 -11 4 -10 78.59 9.90 -11 4 -10 66.89 9.10 -12 -4 -10 121.49 15.10 -12 -4 -10 170.78 15.70 -12 4 -10 113.59 11.70 -12 4 -10 153.98 13.20 12 4 10 151.18 13.90 -13 -4 -10 175.78 16.70 -13 -4 -10 122.89 15.00 -13 4 -10 151.88 14.10 13 4 10 151.68 14.80 -13 4 -10 126.49 12.60 -14 -4 -10 29.40 11.00 -14 4 -10 16.90 9.10 -15 4 -10 6.80 9.70 -16 -4 -10 6.10 6.80 -16 4 -10 18.30 10.50 -16 4 -10 9.30 5.10 -17 -4 -10 91.89 14.20 -17 4 -10 106.39 15.00 -17 4 -10 81.39 11.80 -17 -5 10 9.60 6.60 -17 5 10 -5.40 8.00 -17 5 10 -6.10 6.90 -16 -5 10 0.30 6.30 -16 5 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-2 23 3.10 10.50 -1 2 -23 -5.90 4.20 -1 2 -23 -2.80 9.70 1 2 23 -13.30 13.10 1 2 23 1.00 11.00 -2 -2 -23 3.80 9.90 2 -2 23 14.10 10.50 2 2 23 -9.20 12.80 -2 2 -23 15.80 9.90 -2 2 -23 3.90 4.70 2 2 23 23.60 11.40 -3 -2 -23 8.00 10.30 3 2 23 15.30 11.40 -3 2 -23 12.80 9.70 -4 -2 -23 19.90 10.60 -4 2 -23 24.60 9.90 -5 -2 -23 5.50 10.50 -5 2 -23 11.00 9.80 -5 2 -23 -8.70 8.40 -6 -2 -23 2.30 10.60 -6 2 -23 13.20 10.10 6 2 23 -3.40 10.80 -8 3 23 85.39 21.50 -7 -3 23 42.80 13.40 -7 3 23 54.29 12.60 -6 -3 23 48.70 13.40 -6 3 23 67.59 15.00 -5 -3 23 32.10 12.40 -5 3 23 51.09 12.00 -4 -3 23 38.30 12.20 -4 3 23 64.29 18.30 -4 3 23 48.40 12.30 -3 -3 23 -7.20 11.10 -3 3 23 12.60 11.50 -3 3 23 0.80 16.50 -2 -3 23 47.60 12.10 2 3 -23 33.50 10.80 -2 3 23 52.49 16.60 -2 3 23 66.69 14.80 -1 -3 23 10.90 10.80 1 3 -23 -2.90 9.80 -1 3 23 9.40 15.60 -1 3 23 23.90 11.30 0 -3 23 52.49 11.60 0 3 23 48.00 15.50 0 3 -23 38.00 10.80 0 3 23 60.79 12.20 1 -3 23 10.00 10.90 1 3 23 -17.70 13.70 -1 3 -23 6.50 9.90 -1 3 -23 -6.50 4.60 1 3 23 8.00 11.40 -2 -3 -23 179.78 18.70 2 3 23 172.58 20.20 -2 3 -23 211.98 17.80 2 3 23 230.38 19.20 -2 3 -23 174.08 14.50 -3 -3 -23 26.10 11.20 3 3 23 2.30 13.30 -3 3 -23 40.40 10.50 3 3 23 42.30 12.20 -4 -3 -23 5.40 10.90 -4 3 -23 13.10 7.90 -4 3 -23 19.00 10.10 -5 -3 -23 6.90 11.00 -5 3 -23 4.70 7.90 -7 -4 23 -4.50 12.40 -7 4 23 5.50 11.60 -7 4 23 39.00 21.10 -6 -4 23 9.00 12.80 -6 4 23 51.39 19.90 -6 4 23 25.80 11.80 -5 -4 23 -11.20 11.70 -5 4 23 15.00 19.80 -5 4 23 5.50 11.80 -4 -4 23 2.80 11.90 -4 4 23 24.00 11.80 -4 4 23 24.90 17.70 -3 -4 23 5.80 11.30 -3 4 23 17.60 16.80 -3 4 23 16.00 11.60 -2 -4 23 13.00 11.40 -2 4 23 12.90 16.90 -2 4 23 23.50 11.30 -1 -4 23 -7.00 10.70 -1 4 23 0.30 11.30 0 4 -23 -1.30 10.10 0 4 23 -9.60 14.40 0 4 23 16.70 11.60 -1 4 -23 -4.50 10.00 1 4 23 14.70 11.70 1 4 23 -14.50 13.70 2 4 23 19.30 11.80 -2 4 -23 6.10 10.20 2 4 23 -14.00 13.50 -3 4 -23 -2.80 10.20 -4 4 -23 8.40 7.20 -4 4 -23 6.80 10.20 5 4 23 -3.20 11.30 -5 4 -23 8.50 7.20 -5 4 -23 -6.20 4.70 -6 -5 23 -9.80 12.60 -6 5 23 21.70 19.40 -6 5 23 9.60 11.80 -5 -5 23 41.70 13.00 -5 5 23 69.29 15.10 -4 -5 23 -8.50 11.50 -4 5 23 13.60 12.10 -4 5 23 23.90 18.10 -3 -5 23 191.68 19.50 -3 5 23 231.68 25.50 -3 5 23 230.18 20.00 -2 5 23 14.60 16.30 -2 5 23 26.70 11.90 -1 5 23 -16.80 15.30 -1 5 23 10.00 11.50 0 5 23 -2.90 14.70 0 5 -23 -4.30 10.20 0 5 23 20.80 11.70 -1 5 -23 86.89 14.10 1 5 23 79.89 17.40 -2 5 -23 8.50 10.30 2 5 23 15.00 12.00 2 5 23 -10.70 13.40 -3 5 -23 50.99 11.50 -4 5 -23 -7.10 5.30 -4 6 23 9.60 11.80 -4 6 23 9.10 17.90 -3 6 23 13.60 11.70 -3 6 23 6.50 17.10 -2 6 23 -0.70 15.80 -2 6 23 2.00 11.50 -1 6 23 -1.50 15.00 -1 6 23 20.40 11.80 0 6 23 20.20 14.50 0 6 -23 13.00 10.80 1 6 23 -8.60 13.40 -1 6 -23 -11.00 10.40 1 6 23 15.30 11.90 -2 6 -23 -0.80 10.40 2 6 23 -3.50 10.30 2 6 23 -7.20 13.00 -6 0 24 367.16 28.50 -6 0 24 420.16 33.90 -5 0 24 37.90 18.90 -5 0 24 22.20 12.10 -4 0 24 66.39 15.20 -4 0 24 81.99 20.80 -3 0 24 23.70 12.00 -3 0 24 25.10 17.10 -2 0 24 462.75 31.70 -2 0 24 452.65 36.00 -1 0 24 11.30 15.70 -1 0 24 24.10 12.00 0 0 24 29.60 11.70 0 0 24 20.20 14.60 0 0 -24 5.60 9.90 1 0 24 -0.60 11.40 -1 0 -24 -11.40 9.50 1 0 24 -18.90 13.60 -2 0 -24 2.20 9.90 2 0 24 -14.40 13.10 2 0 24 18.30 11.50 3 0 24 1.70 11.40 -3 0 -24 1.40 10.10 -4 0 -24 221.88 19.40 -6 -1 24 25.20 12.80 -6 1 24 37.10 12.40 -5 -1 24 30.40 12.30 -5 -1 24 56.29 20.50 -5 1 24 38.60 12.50 -4 -1 24 16.90 11.90 -4 -1 24 24.60 18.90 -4 1 24 40.40 17.90 -4 1 24 18.00 12.00 -3 -1 24 12.00 17.60 -3 -1 24 -2.20 11.70 -3 1 24 18.60 16.90 -3 1 24 20.70 12.20 -2 -1 24 53.39 17.50 -2 -1 24 44.30 12.40 -2 1 24 53.49 16.80 -2 1 24 66.19 15.30 -1 -1 24 10.50 11.50 -1 -1 24 -3.10 15.50 1 1 -24 -14.00 9.70 -1 1 24 17.40 11.90 -1 1 24 -1.60 15.00 0 -1 24 1.90 11.20 0 -1 24 -9.90 14.60 0 1 -24 -14.10 9.80 0 1 24 -13.40 14.40 0 1 24 -12.80 11.50 1 -1 24 -15.60 14.00 1 -1 24 3.80 11.60 -1 -1 -24 -14.80 9.80 -1 1 -24 -6.10 9.70 1 1 24 -18.90 13.80 1 1 24 1.10 11.50 2 -1 24 11.80 11.20 -2 -1 -24 2.20 10.20 2 -1 24 -10.60 13.60 2 1 24 10.10 11.70 -2 1 -24 3.10 9.70 2 1 24 -13.20 13.20 3 -1 24 5.90 11.10 3 -1 24 -12.70 12.80 -3 -1 -24 10.70 10.30 -3 1 -24 9.20 10.10 3 1 24 -11.90 13.00 3 1 24 15.60 11.60 -4 -1 -24 4.00 10.60 -4 1 -24 6.40 10.10 -5 -2 24 111.29 17.40 -5 2 24 170.58 22.50 -5 2 24 147.29 17.40 -4 -2 24 108.59 17.20 -4 2 24 146.59 22.10 -4 2 24 149.09 17.60 -3 -2 24 85.49 15.70 -3 2 24 96.49 20.50 -3 2 24 96.29 16.10 -2 -2 24 1.00 11.50 -2 2 24 8.60 12.00 -2 2 24 7.20 16.40 -1 -2 24 33.50 11.90 1 2 -24 5.30 10.30 -1 2 24 15.20 15.40 0 -2 24 6.10 11.30 0 2 24 -9.40 14.40 0 2 -24 -8.30 9.90 0 2 24 5.20 11.80 -1 -2 -24 78.69 12.80 1 -2 24 98.39 15.00 1 2 24 73.39 17.00 1 2 24 102.99 16.30 -1 2 -24 72.19 14.00 -2 -2 -24 34.70 11.40 2 -2 24 54.19 12.80 2 2 24 62.09 12.90 -2 2 -24 48.80 10.90 2 2 24 37.10 14.60 -3 -2 -24 141.19 16.80 3 -2 24 133.89 17.80 -3 2 -24 157.68 15.70 -5 -3 24 4.60 12.50 -5 3 24 39.00 19.00 -5 3 24 21.30 12.30 -4 -3 24 1.70 11.70 -4 3 24 35.40 19.30 -4 3 24 22.40 12.50 -3 -3 24 13.80 11.70 -3 3 24 38.60 18.30 -3 3 24 29.60 12.40 -2 -3 24 2.00 11.50 -2 3 24 15.20 16.80 -2 3 24 19.50 12.00 -1 -3 24 -8.80 11.30 -1 3 24 -11.60 15.30 -1 3 24 0.90 11.80 0 -3 24 -8.60 11.60 0 3 24 -11.40 14.70 0 3 24 2.50 11.70 1 3 24 -18.10 14.20 1 3 24 11.70 12.10 -1 3 -24 -9.00 10.00 -2 3 -24 -6.50 10.00 2 3 24 -14.70 13.70 -2 3 -24 -7.10 4.70 2 3 24 10.90 12.10 -3 3 -24 22.80 8.00 4 4 -24 75.99 13.40 -3 -4 24 40.90 12.40 -3 4 24 65.19 15.30 -3 4 24 61.19 19.00 -2 -4 24 54.69 12.70 -2 4 24 65.69 17.60 -2 4 24 82.59 15.70 1 4 -24 53.29 11.80 -1 4 24 73.29 19.10 0 4 24 9.20 12.00 0 4 -24 -14.20 10.20 0 4 24 -19.00 15.00 -1 4 -24 18.30 10.80 1 4 24 15.40 15.00 2 4 24 73.09 15.80 -2 0 25 4.50 16.00 -1 0 25 -2.90 15.90 0 0 25 -18.90 14.50 -2 1 25 53.39 17.90 -1 -1 25 29.80 16.20 -1 1 25 9.90 15.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 66022 _olex2_submission_special_instructions 'No special instructions were received' 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_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 Re01 Re 0.75039(5) 0.15653(5) 0.50110(4) 0.0511(4) Uani 1 1 d . . . . . Mn02 Mn 0.55508(16) 0.0511(2) 0.49115(14) 0.0552(14) Uani 1 1 d . . . . . Mn03 Mn 0.94697(16) 0.0523(2) 0.51255(14) 0.0514(13) Uani 1 1 d . . . . . Mn04 Mn 0.71002(16) 0.1665(2) 0.33006(13) 0.0549(13) Uani 1 1 d . . . . . Mn05 Mn 0.78940(17) 0.1579(2) 0.67263(14) 0.0609(14) Uani 1 1 d . . . . . Mn06 Mn 0.59015(19) 0.4363(2) 0.49172(15) 0.0750(15) Uani 1 1 d . . . . . Mn07 Mn 0.86939(19) 0.3629(2) 0.47432(14) 0.0690(15) Uani 1 1 d . . . . . O00A O 0.9797(7) 0.0330(8) 0.4579(6) 0.062(5) Uani 1 1 d . . . . . O00B O 0.9983(6) 0.1200(8) 0.5292(5) 0.055(5) Uani 1 1 d . . . . . O00C O 0.5080(6) 0.1216(8) 0.4784(5) 0.054(5) Uani 1 1 d . . . . . O00D O 0.8998(7) 0.3595(9) 0.4184(6) 0.074(6) Uani 1 1 d . . . . . O00E O 0.6764(7) 0.2486(8) 0.3204(5) 0.063(5) Uani 1 1 d . . . . . O00F O 0.6462(7) 0.1200(9) 0.3068(5) 0.068(5) Uani 1 1 d . . . . . O00G O 0.8261(7) 0.4349(8) 0.4592(6) 0.075(6) Uani 1 1 d . . . . . O00H O 0.5416(7) 0.4201(9) 0.5356(6) 0.077(6) Uani 1 1 d . . . . . O00I O 0.8192(7) 0.2404(10) 0.6815(5) 0.080(6) Uani 1 1 d . . . . . O00J O 0.8550(7) 0.1179(9) 0.6967(5) 0.068(6) Uani 1 1 d . . . . . O00K O 0.5930(7) 0.5239(8) 0.5039(6) 0.079(6) Uani 1 1 d . . . . . O00L O 0.6610(7) 0.4151(10) 0.5432(5) 0.088(6) Uani 1 1 d . . . . . H00A H 0.6930 0.4379 0.5384 0.133 Uiso 1 1 d GR . . . . H00B H 0.6710 0.3724 0.5431 0.133 Uiso 1 1 d GR . . . . O00M O 0.5211(6) 0.0267(7) 0.5440(5) 0.055(5) Uani 1 1 d . . . . . O00Q O 0.7419(7) 0.1689(10) 0.2545(6) 0.097(7) Uani 1 1 d . . . . . O02Z O 0.9410(10) 0.4358(12) 0.4987(8) 0.142(9) Uiso 1 1 d . . . . . O011 O 0.7539(9) 0.1571(12) 0.7457(6) 0.125(8) Uani 1 1 d . . . . . O013 O 0.5173(7) 0.4655(10) 0.4394(6) 0.095(7) Uani 1 1 d . . . . . N00N N 0.9167(8) 0.0531(9) 0.5722(6) 0.048(6) Uani 1 1 d . . . . . N00O N 0.8066(7) 0.1514(10) 0.6027(7) 0.054(6) Uani 1 1 d . . . . . N00P N 0.5863(7) 0.0544(11) 0.4304(7) 0.055(6) Uani 1 1 d . . . . . N00R N 0.6246(9) 0.1073(10) 0.5232(6) 0.058(7) Uani 1 1 d . . . . . N00S N 0.5989(8) -0.0305(10) 0.4942(7) 0.056(7) Uani 1 1 d . . . . . N00U N 0.7538(8) 0.0862(10) 0.3366(6) 0.056(6) Uani 1 1 d . . . . . N00V N 0.8995(8) -0.0258(9) 0.5051(7) 0.049(6) Uani 1 1 d . . . . . N00X N 0.8786(9) 0.1137(10) 0.4834(7) 0.065(7) Uani 1 1 d . . . . . N00Y N 0.9176(8) 0.2904(11) 0.4983(7) 0.062(7) Uani 1 1 d . . . . . N01A N 0.8483(9) 0.3652(11) 0.5364(7) 0.077(7) Uani 1 1 d . . . . . N01B N 0.6447(9) 0.4471(11) 0.4445(7) 0.075(7) Uani 1 1 d . . . . . N01F N 0.6933(9) 0.1602(10) 0.4009(7) 0.061(7) Uani 1 1 d . . . . . N01I N 0.5940(8) 0.3416(11) 0.4755(8) 0.081(8) Uani 1 1 d . . . . . N01L N 0.8046(9) 0.2873(12) 0.4580(8) 0.076(8) Uani 1 1 d . U . . . N01R N 0.7841(9) 0.2074(13) 0.3484(7) 0.070(7) Uani 1 1 d . . . . . N010 N 0.6961(8) 0.2847(11) 0.5423(7) 0.064(7) Uani 1 1 d . U . . . N012 N 0.7128(9) 0.1947(12) 0.6532(7) 0.067(7) Uani 1 1 d . . . . . N014 N 0.7491(9) 0.0731(11) 0.6670(7) 0.072(7) Uani 1 1 d . . . . . N017 N 0.7502(9) -0.0007(12) 0.4970(9) 0.082(7) Uani 1 1 d . . . . . C00T C 0.5736(10) 0.0976(13) 0.4011(9) 0.054(8) Uiso 1 1 d . . . . . H00T H 0.5918 0.0942 0.3745 0.065 Uiso 1 1 calc R . . . . C00W C 0.7125(10) 0.1587(12) 0.4396(9) 0.047(8) Uani 1 1 d . U . . . C00Z C 0.7885(10) 0.2410(13) 0.4746(8) 0.046(8) Uani 1 1 d . U . . . C01C C 0.7872(9) 0.1523(10) 0.5648(8) 0.022(6) Uani 1 1 d . U . . . C01D C 0.6259(10) 0.3303(12) 0.4342(8) 0.057(8) Uiso 1 1 d . . . . . H01C H 0.6441 0.2880 0.4355 0.068 Uiso 1 1 calc R . . . . H01D H 0.6004 0.3319 0.4076 0.068 Uiso 1 1 calc R . . . . C01E C 0.5352(11) 0.1508(13) 0.4037(9) 0.063(8) Uiso 1 1 d . . . . . C01G C 0.6689(10) 0.3831(12) 0.4327(8) 0.061(8) Uiso 1 1 d . . . . . H01E H 0.7005 0.3730 0.4536 0.073 Uiso 1 1 calc R . . . . H01F H 0.6828 0.3854 0.4029 0.073 Uiso 1 1 calc R . . . . C01H C 0.6849(11) 0.0121(13) 0.3034(8) 0.057(8) Uiso 1 1 d . . . . . C01J C 0.8031(11) 0.4786(14) 0.4863(10) 0.059(8) Uiso 1 1 d . . . . . C01K C 0.6691(12) 0.1247(12) 0.5168(8) 0.048(8) Uani 1 1 d . U . . . C01M C 0.5244(10) 0.1909(12) 0.3661(9) 0.063(8) Uiso 1 1 d . . . . . H01M H 0.5448 0.1839 0.3409 0.075 Uiso 1 1 calc R . . . . C01N C 0.7562(11) 0.3176(13) 0.3371(8) 0.059(8) Uiso 1 1 d . . . . . C01O C 0.9896(11) 0.2142(14) 0.4096(10) 0.079(9) Uiso 1 1 d . . . . . H01O H 1.0036 0.1798 0.4272 0.094 Uiso 1 1 calc R . . . . C01P C 0.9321(12) 0.3139(15) 0.4048(10) 0.067(9) Uiso 1 1 d . . . . . C01Q C 0.7930(13) 0.2675(17) 0.3518(10) 0.078(11) Uiso 1 1 d . . . . . H01Q H 0.8275 0.2802 0.3655 0.094 Uiso 1 1 calc R . . . . C01S C 0.4850(12) 0.2401(14) 0.3649(10) 0.074(9) Uiso 1 1 d . . . . . C01T C 0.5021(11) 0.1583(14) 0.4414(10) 0.058(8) Uiso 1 1 d . . . . . C01U C 0.8862(11) -0.0506(13) 0.4662(10) 0.061(9) Uiso 1 1 d . . . . . H01U H 0.8607 -0.0850 0.4656 0.074 Uiso 1 1 calc R . . . . C01V C 0.7384(11) 0.0307(15) 0.3246(8) 0.060(9) Uiso 1 1 d . . . . . H01V H 0.7645 -0.0027 0.3299 0.072 Uiso 1 1 calc R . . . . C01X C 0.9501(11) 0.0106(13) 0.4214(10) 0.055(8) Uiso 1 1 d . . . . . C01Y C 0.6323(12) 0.6780(15) 0.4188(10) 0.083(9) Uiso 1 1 d . . . . . C01Z C 0.6175(10) -0.0541(12) 0.4506(9) 0.059(8) Uiso 1 1 d . . . . . H01A H 0.6513 -0.0804 0.4550 0.071 Uiso 1 1 calc R . . . . H01B H 0.5882 -0.0802 0.4353 0.071 Uiso 1 1 calc R . . . . C2 C 0.4780(13) 0.2808(16) 0.3222(10) 0.121(12) Uiso 1 1 d . . . . . H2A H 0.4646 0.2535 0.2977 0.182 Uiso 1 1 calc GR . . . . H2B H 0.5137 0.2993 0.3156 0.182 Uiso 1 1 calc GR . . . . H2C H 0.4513 0.3151 0.3263 0.182 Uiso 1 1 calc GR . . . . C02A C 0.9299(10) 0.0910(13) 0.6055(9) 0.054(8) Uiso 1 1 d . . . . . H02A H 0.9110 0.0863 0.6316 0.065 Uiso 1 1 calc R . . . . C02B C 0.9719(10) 0.1395(12) 0.6040(8) 0.047(7) Uiso 1 1 d . . . . . C02C C 0.6483(11) 0.6141(15) 0.4117(10) 0.087(10) Uiso 1 1 d . . . . . H02K H 0.6701 0.6055 0.3875 0.105 Uiso 1 1 calc R . . . . C02D C 0.6143(10) -0.0611(12) 0.5292(9) 0.047(8) Uiso 1 1 d . . . . . H02D H 0.6402 -0.0947 0.5266 0.057 Uiso 1 1 calc R . . . . C02E C 0.5767(11) 0.2951(15) 0.4986(10) 0.074(10) Uiso 1 1 d . . . . . H02M H 0.5811 0.2531 0.4877 0.088 Uiso 1 1 calc R . . . . C02F C 0.7762(11) 0.3830(13) 0.3401(8) 0.066(8) Uiso 1 1 d . . . . . H02F H 0.8121 0.3921 0.3529 0.079 Uiso 1 1 calc R . . . . C02G C 0.5950(11) -0.0482(13) 0.5727(9) 0.060(8) Uiso 1 1 d . . . . . C02H C 1.0479(10) 0.1998(12) 0.5721(9) 0.058(8) Uiso 1 1 d . . . . . H02H H 1.0715 0.2070 0.5488 0.070 Uiso 1 1 calc R . . . . C02I C 0.5504(11) 0.3022(15) 0.5407(10) 0.074(9) Uiso 1 1 d . . . . . C02J C 0.5912(11) 0.6379(14) 0.4872(10) 0.085(10) Uiso 1 1 d . . . . . H02N H 0.5723 0.6475 0.5127 0.101 Uiso 1 1 calc R . . . . C02K C 0.5135(11) 0.3630(15) 0.5996(10) 0.087(10) Uiso 1 1 d . . . . . H02O H 0.5000 0.4016 0.6114 0.104 Uiso 1 1 calc R . . . . C02L C 1.0543(11) 0.2361(14) 0.6109(9) 0.079(9) Uiso 1 1 d . . . . . H02L H 1.0822 0.2679 0.6138 0.095 Uiso 1 1 calc R . . . . C02M C 0.6524(11) 0.4992(16) 0.4254(10) 0.076(10) Uiso 1 1 d . . . . . H02P H 0.6726 0.4971 0.3997 0.091 Uiso 1 1 calc R . . . . C02N C 0.8222(13) 0.0060(15) 0.7077(9) 0.077(9) Uiso 1 1 d . . . . . C02O C 0.8817(11) -0.0521(13) 0.5463(9) 0.067(9) Uiso 1 1 d . . . . . H02B H 0.9108 -0.0801 0.5600 0.081 Uiso 1 1 calc R . . . . H02C H 0.8475 -0.0775 0.5410 0.081 Uiso 1 1 calc R . . . . C02P C 0.6041(11) 0.5720(15) 0.4773(10) 0.069(9) Uiso 1 1 d . . . . . C02Q C 0.7990(12) 0.4706(15) 0.5329(11) 0.087(10) Uiso 1 1 d . . . . . C02R C 0.9556(10) 0.2582(12) 0.4279(9) 0.052(8) Uiso 1 1 d . . . . . C02S C 0.5371(11) 0.3636(16) 0.5575(10) 0.071(9) Uiso 1 1 d . . . . . C02T C 0.4648(10) 0.2102(13) 0.4397(9) 0.066(8) Uiso 1 1 d . . . . . H02T H 0.4455 0.2198 0.4651 0.079 Uiso 1 1 calc R . . . . C02U C 0.9697(11) 0.0218(13) 0.3803(9) 0.064(8) Uiso 1 1 d . . . . . H02U H 1.0004 0.0494 0.3775 0.077 Uiso 1 1 calc R . . . . C02V C 0.6289(11) 0.0045(13) 0.4244(9) 0.071(9) Uiso 1 1 d . . . . . H02E H 0.6659 0.0216 0.4339 0.085 Uiso 1 1 calc R . . . . H02G H 0.6293 -0.0068 0.3929 0.085 Uiso 1 1 calc R . . . . C02W C 0.8603(12) 0.3064(15) 0.5635(10) 0.092(10) Uiso 1 1 d . . . . . H02I H 0.8307 0.2741 0.5583 0.110 Uiso 1 1 calc R . . . . H02J H 0.8640 0.3167 0.5952 0.110 Uiso 1 1 calc R . . . . C02X C 0.9804(12) 0.1778(14) 0.6439(10) 0.087(10) Uiso 1 1 d . . . . . H02X H 0.9591 0.1697 0.6684 0.104 Uiso 1 1 calc R . . . . C02Y C 0.5560(11) -0.0270(14) 0.6591(10) 0.082(10) Uiso 1 1 d . . . . . H02Y H 0.5437 -0.0203 0.6877 0.098 Uiso 1 1 calc R . . . . C3 C 0.7160(14) 0.4901(17) 0.6693(11) 0.141(14) Uiso 1 1 d . . . . . H3A H 0.7016 0.4980 0.6982 0.211 Uiso 1 1 calc GR . . . . H3B H 0.6854 0.4908 0.6468 0.211 Uiso 1 1 calc GR . . . . H3C H 0.7428 0.5234 0.6630 0.211 Uiso 1 1 calc GR . . . . C03A C 0.9226(13) -0.0203(16) 0.7493(10) 0.099(11) Uiso 1 1 d . . . . . H03A H 0.9578 -0.0303 0.7631 0.119 Uiso 1 1 calc R . . . . C03B C 0.8805(11) -0.0633(13) 0.3862(9) 0.072(9) Uiso 1 1 d . . . . . H03B H 0.8505 -0.0920 0.3887 0.087 Uiso 1 1 calc R . . . . C03C C 1.0192(12) 0.2253(15) 0.6456(10) 0.082(10) Uiso 1 1 d . . . . . C03D C 0.4355(12) 0.4536(15) 0.3892(10) 0.111(11) Uiso 1 1 d . . . . . H03J H 0.4153 0.4438 0.4153 0.166 Uiso 1 1 calc GR . . . . H03M H 0.4207 0.4278 0.3644 0.166 Uiso 1 1 calc GR . . . . H03P H 0.4313 0.4990 0.3820 0.166 Uiso 1 1 calc GR . . . . C03E C 0.5996(12) -0.0704(14) 0.6524(10) 0.076(9) Uiso 1 1 d . . . . . C03F C 0.7370(14) 0.3084(16) 0.6594(10) 0.080(10) Uiso 1 1 d . . . . . C03G C 0.6340(12) 0.5625(15) 0.4381(10) 0.080(9) Uiso 1 1 d . . . . . C03H C 0.6172(12) -0.0783(14) 0.6112(10) 0.087(10) Uiso 1 1 d . . . . . H03H H 0.6472 -0.1067 0.6081 0.104 Uiso 1 1 calc R . . . . C03I C 0.6241(14) -0.0745(16) 0.2752(10) 0.093(10) Uiso 1 1 d . . . . . C03J C 0.5217(12) 0.2445(16) 0.6043(11) 0.090(10) Uiso 1 1 d . . . . . C03K C 0.8321(13) -0.0571(16) 0.7232(10) 0.101(11) Uiso 1 1 d . . . . . H03K H 0.8053 -0.0899 0.7188 0.121 Uiso 1 1 calc R . . . . C03L C 0.9437(11) -0.0082(13) 0.3419(10) 0.079(9) Uiso 1 1 d . . . . . H03L H 0.9565 0.0018 0.3139 0.095 Uiso 1 1 calc R . . . . C03M C 1.0055(10) 0.1517(13) 0.5677(10) 0.052(8) Uiso 1 1 d . . . . . C03N C 0.6649(11) 0.3611(13) 0.3087(8) 0.068(9) Uiso 1 1 d . . . . . H03N H 0.6272 0.3536 0.3000 0.081 Uiso 1 1 calc R . . . . C03O C 0.7981(13) 0.4178(15) 0.6845(9) 0.092(10) Uiso 1 1 d . . . . . H03O H 0.8188 0.4551 0.6921 0.111 Uiso 1 1 calc R . . . . C03P C 0.6969(12) 0.0780(14) 0.6379(10) 0.085(10) Uiso 1 1 d . . . . . H03C H 0.6710 0.0436 0.6453 0.102 Uiso 1 1 calc R . . . . H03D H 0.7056 0.0731 0.6068 0.102 Uiso 1 1 calc R . . . . C03Q C 1.0042(13) 0.2179(16) 0.3660(11) 0.094(10) Uiso 1 1 d . . . . . C03S C 0.8276(11) 0.1600(14) 0.3614(9) 0.080(9) Uiso 1 1 d . . . . . H03E H 0.8568 0.1622 0.3401 0.096 Uiso 1 1 calc R . . . . H03F H 0.8445 0.1723 0.3905 0.096 Uiso 1 1 calc R . . . . C03T C 0.5313(10) 0.0061(12) 0.6229(8) 0.059(8) Uiso 1 1 d . . . . . H03T H 0.5020 0.0350 0.6272 0.071 Uiso 1 1 calc R . . . . C03U C 0.5302(12) 0.4529(14) 0.3597(9) 0.100(11) Uiso 1 1 d . . . . . H03Q H 0.5378 0.4989 0.3589 0.150 Uiso 1 1 calc GR . . . . H03R H 0.5092 0.4403 0.3327 0.150 Uiso 1 1 calc GR . . . . H03S H 0.5651 0.4293 0.3622 0.150 Uiso 1 1 calc GR . . . . C03V C 0.4972(11) 0.4381(14) 0.3984(10) 0.075(9) Uiso 1 1 d . . . . . H03V H 0.4994 0.3907 0.4025 0.090 Uiso 1 1 calc R . . . . C03W C 0.7040(12) 0.2566(17) 0.6495(9) 0.074(10) Uiso 1 1 d . . . . . H03W H 0.6681 0.2673 0.6376 0.089 Uiso 1 1 calc R . . . . C03X C 0.9136(13) 0.0434(16) 0.7340(10) 0.099(11) Uiso 1 1 d . . . . . H03X H 0.9415 0.0751 0.7383 0.118 Uiso 1 1 calc R . . . . C03Y C 0.6864(12) 0.4227(14) 0.3087(9) 0.082(10) Uiso 1 1 d . . . . . H03Y H 0.6641 0.4576 0.2987 0.098 Uiso 1 1 calc R . . . . C03Z C 0.8232(12) 0.3568(15) 0.6891(9) 0.089(10) Uiso 1 1 d . . . . . H03Z H 0.8601 0.3534 0.7012 0.106 Uiso 1 1 calc R . . . . C4 C 0.7460(15) 0.2686(18) 0.2090(12) 0.152(15) Uiso 1 1 d . . . . . H4A H 0.7450 0.2986 0.2335 0.228 Uiso 1 1 calc GR . . . . H4B H 0.7294 0.2886 0.1823 0.228 Uiso 1 1 calc GR . . . . H4C H 0.7845 0.2572 0.2043 0.228 Uiso 1 1 calc GR . . . . C04A C 0.6703(12) 0.1428(14) 0.6447(10) 0.089(10) Uiso 1 1 d . . . . . H04A H 0.6466 0.1539 0.6182 0.107 Uiso 1 1 calc R . . . . H04B H 0.6464 0.1403 0.6699 0.107 Uiso 1 1 calc R . . . . C04B C 0.5808(14) -0.0287(16) 0.2665(10) 0.104(11) Uiso 1 1 d . . . . . H04C H 0.5460 -0.0416 0.2536 0.124 Uiso 1 1 calc R . . . . C04C C 0.8086(13) 0.0949(15) 0.3637(11) 0.100(11) Uiso 1 1 d . . . . . H04D H 0.8036 0.0834 0.3947 0.120 Uiso 1 1 calc R . . . . H04E H 0.8368 0.0660 0.3524 0.120 Uiso 1 1 calc R . . . . C04D C 0.5101(13) 0.3037(17) 0.6244(11) 0.111(12) Uiso 1 1 d . . . . . H04X H 0.5000 0.3048 0.6540 0.133 Uiso 1 1 calc R . . . . C04J C 0.5107(14) 0.1827(16) 0.6313(11) 0.131(13) Uiso 1 1 d . . . . . H04Y H 0.4711 0.1728 0.6289 0.196 Uiso 1 1 calc GR . . . . H H 0.5226 0.1897 0.6622 0.196 Uiso 1 1 calc GR . . . . HA H 0.5315 0.1470 0.6197 0.196 Uiso 1 1 calc GR . . . . C04K C 0.7531(13) 0.5801(15) 0.4941(11) 0.104(10) Uiso 1 1 d . . . . . H04K H 0.7379 0.6177 0.4809 0.125 Uiso 1 1 calc R . . . . C04M C 0.7477(12) 0.5715(16) 0.5388(11) 0.093(10) Uiso 1 1 d . . . . . C04N C 0.6225(13) -0.1061(16) 0.6953(11) 0.128(13) Uiso 1 1 d . . . . . H04F H 0.6410 -0.0753 0.7155 0.192 Uiso 1 1 calc GR . . . . H04G H 0.6491 -0.1389 0.6875 0.192 Uiso 1 1 calc GR . . . . H04H H 0.5918 -0.1262 0.7097 0.192 Uiso 1 1 calc GR . . . . C04P C 1.0453(15) 0.1720(17) 0.3453(12) 0.149(15) Uiso 1 1 d . . . . . H04I H 1.0595 0.1413 0.3674 0.224 Uiso 1 1 calc GR . . . . H04J H 1.0761 0.1966 0.3344 0.224 Uiso 1 1 calc GR . . . . H04L H 1.0263 0.1490 0.3208 0.224 Uiso 1 1 calc GR . . . . C04Q C 0.7680(12) 0.5026(14) 0.3247(10) 0.112(12) Uiso 1 1 d . . . . . H04M H 0.7975 0.5052 0.3480 0.167 Uiso 1 1 calc GR . . . . H04N H 0.7392 0.5339 0.3303 0.167 Uiso 1 1 calc GR . . . . H04O H 0.7832 0.5116 0.2963 0.167 Uiso 1 1 calc GR . . . . C04Y C 1.0310(14) 0.2669(17) 0.6885(12) 0.146(14) Uiso 1 1 d . . . . . H04P H 1.0375 0.2387 0.7139 0.220 Uiso 1 1 calc GR . . . . H04Q H 0.9991 0.2943 0.6931 0.220 Uiso 1 1 calc GR . . . . H04R H 1.0637 0.2935 0.6851 0.220 Uiso 1 1 calc GR . . . . C05G C 0.7677(18) 0.191(2) 0.7815(15) 0.19(2) Uiso 1 1 d D . . . . H05G H 0.7443 0.1661 0.8013 0.228 Uiso 1 1 calc R . . . . C6 C 0.7451(14) 0.4230(17) 0.6693(10) 0.097(11) Uiso 1 1 d . . . . . C7 C 0.7141(16) 0.2092(19) 0.2193(13) 0.129(13) Uiso 1 1 d . . . . . H7 H 0.6809 0.2263 0.2335 0.155 Uiso 1 1 calc R . . . . C8AA C 0.8956(14) -0.1377(16) 0.7639(11) 0.132(13) Uiso 1 1 d . . . . . H8AA H 0.9307 -0.1531 0.7536 0.198 Uiso 1 1 calc GR . . . . H8AB H 0.8657 -0.1664 0.7535 0.198 Uiso 1 1 calc GR . . . . H8AC H 0.8977 -0.1367 0.7961 0.198 Uiso 1 1 calc GR . . . . C10 C 0.7176(13) 0.6206(16) 0.5678(11) 0.129(13) Uiso 1 1 d . . . . . H10A H 0.7102 0.6007 0.5960 0.194 Uiso 1 1 calc GR . . . . H10B H 0.6827 0.6337 0.5527 0.194 Uiso 1 1 calc GR . . . . H10C H 0.7412 0.6581 0.5731 0.194 Uiso 1 1 calc GR . . . . C11 C 0.6915(18) 0.171(2) 0.1859(15) 0.20(2) Uiso 1 1 d . . . . . H11A H 0.7192 0.1406 0.1770 0.298 Uiso 1 1 calc GR . . . . H11B H 0.6794 0.1979 0.1608 0.298 Uiso 1 1 calc GR . . . . H11C H 0.6596 0.1480 0.1963 0.298 Uiso 1 1 calc GR . . . . C12 C 0.8837(14) -0.0684(16) 0.7456(10) 0.092(10) Uiso 1 1 d . . . . . C015 C 0.7556(13) 0.0555(15) 0.5010(10) 0.067(9) Uani 1 1 d . U . . . C016 C 0.8606(13) 0.0586(17) 0.7115(10) 0.074(10) Uiso 1 1 d . . . . . C018 C 0.4552(11) 0.2481(13) 0.4021(9) 0.068(9) Uiso 1 1 d . . . . . H018 H 0.4275 0.2802 0.4021 0.081 Uiso 1 1 calc R . . . . C019 C 0.7168(11) 0.2400(14) 0.5263(9) 0.063(9) Uani 1 1 d . U . . . C020 C 0.8339(11) 0.1350(12) 0.4855(8) 0.044(8) Uani 1 1 d . U . . . C021 C 0.5912(12) 0.0367(15) 0.2776(9) 0.085(10) Uiso 1 1 d . . . . . H021 H 0.5628 0.0673 0.2719 0.102 Uiso 1 1 calc R . . . . C023 C 0.7008(12) 0.3090(14) 0.3222(8) 0.056(8) Uiso 1 1 d . . . . . C025 C 0.9482(11) 0.3169(14) 0.3586(9) 0.079(9) Uiso 1 1 d . . . . . H025 H 0.9356 0.3515 0.3406 0.094 Uiso 1 1 calc R . . . . C026 C 0.9055(10) -0.0318(12) 0.4244(9) 0.049(7) Uiso 1 1 d . . . . . C027 C 0.7923(13) 0.2984(16) 0.6750(9) 0.071(9) Uiso 1 1 d . . . . . C028 C 0.5449(11) 0.2445(15) 0.5620(10) 0.081(10) Uiso 1 1 d . . . . . H028 H 0.5561 0.2058 0.5490 0.098 Uiso 1 1 calc R . . . . C031 C 0.9478(11) 0.2536(14) 0.4749(10) 0.072(9) Uiso 1 1 d . . . . . H031 H 0.9668 0.2200 0.4902 0.087 Uiso 1 1 calc R . . . . C032 C 0.7419(12) 0.4325(14) 0.3239(9) 0.073(9) Uiso 1 1 d . . . . . C033 C 0.7700(14) 0.0180(17) 0.6827(10) 0.093(11) Uiso 1 1 d . . . . . H033 H 0.7477 -0.0186 0.6766 0.111 Uiso 1 1 calc R . . . . C034 C 0.8711(11) 0.0045(13) 0.5763(9) 0.068(9) Uiso 1 1 d . . . . . H03G H 0.8348 0.0241 0.5678 0.082 Uiso 1 1 calc R . . . . H03I H 0.8704 -0.0102 0.6072 0.082 Uiso 1 1 calc R . . . . C035 C 0.6061(11) 0.6865(14) 0.4601(9) 0.078(9) Uiso 1 1 d . . . . . H035 H 0.5987 0.7289 0.4690 0.094 Uiso 1 1 calc R . . . . C036 C 0.9014(11) -0.0504(13) 0.3448(9) 0.069(9) Uiso 1 1 d . . . . . C038 C 0.5498(10) -0.0031(12) 0.5794(9) 0.049(8) Uiso 1 1 d . . . . . C039 C 0.6430(12) 0.0573(16) 0.2969(9) 0.069(9) Uiso 1 1 d . . . . . C040 C 0.6764(13) -0.0536(15) 0.2933(9) 0.091(10) Uiso 1 1 d . . . . . H040 H 0.7056 -0.0833 0.2985 0.110 Uiso 1 1 calc R . . . . C041 C 0.6441(13) 0.7354(16) 0.3896(11) 0.127(13) Uiso 1 1 d . . . . . H04Z H 0.6106 0.7462 0.3714 0.190 Uiso 1 1 calc GR . . . . HB H 0.6739 0.7246 0.3705 0.190 Uiso 1 1 calc GR . . . . HC H 0.6551 0.7720 0.4080 0.190 Uiso 1 1 calc GR . . . . C042 C 0.8229(11) 0.4117(15) 0.5534(10) 0.065(9) Uiso 1 1 d . . . . . H042 H 0.8187 0.4080 0.5840 0.078 Uiso 1 1 calc R . . . . C044 C 0.9147(12) 0.2827(15) 0.5472(10) 0.098(11) Uiso 1 1 d . . . . . H04S H 0.9455 0.3067 0.5623 0.118 Uiso 1 1 calc R . . . . H04T H 0.9195 0.2370 0.5549 0.118 Uiso 1 1 calc R . . . . C045 C 0.7138(13) 0.3702(16) 0.6552(10) 0.096(11) Uiso 1 1 d . . . . . H045 H 0.6772 0.3756 0.6429 0.115 Uiso 1 1 calc R . . . . C046 C 0.7788(11) 0.5384(14) 0.4680(10) 0.085(10) Uiso 1 1 d . . . . . H046 H 0.7812 0.5477 0.4377 0.102 Uiso 1 1 calc R . . . . C047 C 0.9813(12) 0.2705(16) 0.3412(11) 0.103(11) Uiso 1 1 d . . . . . H047 H 0.9892 0.2737 0.3111 0.123 Uiso 1 1 calc R . . . . C048 C 0.7724(12) 0.5150(15) 0.5585(11) 0.093(10) Uiso 1 1 d . . . . . H048 H 0.7706 0.5079 0.5891 0.111 Uiso 1 1 calc R . . . . C049 C 0.8746(13) -0.0887(15) 0.3033(10) 0.118(12) Uiso 1 1 d . . . . . H04U H 0.8461 -0.1178 0.3130 0.177 Uiso 1 1 calc GR . . . . H04V H 0.9034 -0.1133 0.2896 0.177 Uiso 1 1 calc GR . . . . H04W H 0.8579 -0.0584 0.2820 0.177 Uiso 1 1 calc GR . . . . C051 C 0.6121(15) -0.1483(18) 0.2645(12) 0.154(15) Uiso 1 1 d . . . . . H05A H 0.6262 -0.1590 0.2360 0.231 Uiso 1 1 calc GR . . . . H05B H 0.5722 -0.1562 0.2637 0.231 Uiso 1 1 calc GR . . . . H05C H 0.6307 -0.1749 0.2874 0.231 Uiso 1 1 calc GR . . . . C053 C 0.7451(15) 0.2557(19) 0.7935(13) 0.180(18) Uiso 1 1 d D . . . . H05D H 0.7689 0.2894 0.7826 0.270 Uiso 1 1 calc GR . . . . H05E H 0.7442 0.2590 0.8255 0.270 Uiso 1 1 calc GR . . . . H05F H 0.7076 0.2606 0.7801 0.270 Uiso 1 1 calc GR . . . . C054 C 0.8209(18) 0.177(2) 0.8065(15) 0.22(2) Uiso 1 1 d D . . . . H05H H 0.8380 0.1394 0.7941 0.337 Uiso 1 1 calc GR . . . . H05I H 0.8140 0.1694 0.8373 0.337 Uiso 1 1 calc GR . . . . H05J H 0.8458 0.2139 0.8044 0.337 Uiso 1 1 calc GR . . . . P008 P 0.8980(6) 0.1121(9) 0.2331(5) 0.157(5) Uani 1 1 d . . . . . F01W F 0.8546(10) 0.0748(12) 0.2634(8) 0.183(9) Uiso 1 1 d . . . . . F3 F 0.8534(17) 0.1094(19) 0.1976(14) 0.300(18) Uiso 1 1 d . . . . . F03R F 0.9244(14) 0.0372(18) 0.2298(11) 0.258(14) Uiso 1 1 d . . . . . F04O F 0.9364(16) 0.1374(18) 0.2026(13) 0.290(17) Uiso 1 1 d . . . . . F04V F 0.8706(16) 0.176(2) 0.2502(13) 0.301(18) Uiso 1 1 d . . . . . F024 F 0.9389(12) 0.1219(13) 0.2748(10) 0.213(11) Uiso 1 1 d . . . . . P009 P 0.6024(6) 0.0921(8) 0.7729(5) 0.156(5) Uani 1 1 d . . . . . F04R F 0.6504(11) 0.0643(13) 0.7447(9) 0.204(10) Uiso 1 1 d . . . . . F05F F 0.6258(14) 0.1627(18) 0.7681(11) 0.258(15) Uiso 1 1 d . . . . . F022 F 0.6384(11) 0.0744(13) 0.8160(10) 0.197(10) Uiso 1 1 d . . . . . F029 F 0.5548(12) 0.1084(13) 0.8006(9) 0.204(10) Uiso 1 1 d . . . . . F030 F 0.5641(11) 0.0991(13) 0.7279(10) 0.204(11) Uiso 1 1 d . . . . . F043 F 0.5812(12) 0.0132(15) 0.7741(9) 0.220(12) Uiso 1 1 d . . . . . O1AA O 1.0914(18) 0.413(2) 0.4085(13) 0.31(2) Uiso 1 1 d D . . . . C0AA C 1.095(3) 0.352(2) 0.4351(16) 0.29(3) Uiso 1 1 d D . . . . H0AA H 1.0588 0.3310 0.4261 0.349 Uiso 1 1 calc R . . . . C2AA C 1.086(2) 0.371(2) 0.4826(13) 0.25(2) Uiso 1 1 d D . . . . H2AA H 1.1209 0.3864 0.4965 0.369 Uiso 1 1 calc GR . . . . H2AB H 1.0737 0.3332 0.4987 0.369 Uiso 1 1 calc GR . . . . H2AC H 1.0579 0.4041 0.4830 0.369 Uiso 1 1 calc GR . . . . C8 C 1.136(2) 0.310(2) 0.412(2) 0.34(4) Uiso 1 1 d D . . . . H8A H 1.1283 0.3125 0.3799 0.517 Uiso 1 1 calc GR . . . . H8B H 1.1319 0.2652 0.4212 0.517 Uiso 1 1 calc GR . . . . H8C H 1.1737 0.3242 0.4193 0.517 Uiso 1 1 calc GR . . . . O4AA O 0.7572(16) -0.1294(18) 0.4667(12) 0.272(18) Uiso 1 1 d D . . . . C3AA C 0.761(3) -0.192(2) 0.4930(15) 0.31(3) Uiso 1 1 d D . . . . H3AA H 0.7217 -0.2023 0.4839 0.374 Uiso 1 1 calc R . . . . C5AA C 0.782(3) -0.239(2) 0.4586(18) 0.32(3) Uiso 1 1 d D . . . . H5AA H 0.7752 -0.2207 0.4291 0.487 Uiso 1 1 calc GR . . . . H5AB H 0.7622 -0.2794 0.4605 0.487 Uiso 1 1 calc GR . . . . H5AC H 0.8217 -0.2459 0.4644 0.487 Uiso 1 1 calc GR . . . . C15 C 0.745(3) -0.176(3) 0.5395(14) 0.33(4) Uiso 1 1 d D . . . . H15A H 0.7392 -0.1303 0.5424 0.495 Uiso 1 1 calc GR . . . . H15B H 0.7746 -0.1901 0.5607 0.495 Uiso 1 1 calc GR . . . . H15C H 0.7107 -0.1990 0.5454 0.495 Uiso 1 1 calc GR . . . . O1 O 0.9889(15) 0.5045(17) 0.5701(13) 0.259(16) Uiso 1 1 d D . . . . C5 C 1.069(2) 0.457(3) 0.6075(19) 0.31(3) Uiso 1 1 d D . . . . H5A H 1.0600 0.4186 0.5899 0.468 Uiso 1 1 calc GR . . . . H5B H 1.0883 0.4443 0.6353 0.468 Uiso 1 1 calc GR . . . . H5C H 1.0929 0.4849 0.5912 0.468 Uiso 1 1 calc GR . . . . C6AA C 1.0158(19) 0.492(3) 0.6168(14) 0.36(4) Uiso 1 1 d D . . . . H6AA H 1.0216 0.5315 0.6350 0.427 Uiso 1 1 calc R . . . . C7AA C 0.979(2) 0.442(3) 0.6369(16) 0.29(3) Uiso 1 1 d D . . . . H7AA H 0.9409 0.4572 0.6359 0.437 Uiso 1 1 calc GR . . . . H7AB H 0.9921 0.4344 0.6675 0.437 Uiso 1 1 calc GR . . . . H7AC H 0.9810 0.4020 0.6203 0.437 Uiso 1 1 calc GR . . . . 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 Re01 0.0466(8) 0.0567(8) 0.0495(8) 0.0002(9) -0.0001(6) 0.0002(8) Mn02 0.045(3) 0.067(4) 0.054(3) 0.004(3) 0.006(3) -0.006(3) Mn03 0.046(3) 0.054(3) 0.055(3) 0.000(3) 0.007(3) 0.002(3) Mn04 0.045(3) 0.066(3) 0.053(3) 0.004(3) -0.003(2) 0.002(3) Mn05 0.056(3) 0.076(4) 0.051(3) -0.001(3) 0.002(3) -0.007(3) Mn06 0.085(4) 0.074(4) 0.067(4) -0.002(3) 0.015(3) 0.007(3) Mn07 0.082(3) 0.066(4) 0.058(4) 0.008(3) -0.002(3) -0.006(3) O00A 0.058(12) 0.078(14) 0.051(13) 0.002(11) 0.005(11) 0.010(10) O00B 0.058(12) 0.060(13) 0.047(12) -0.004(10) 0.014(10) -0.006(10) O00C 0.042(11) 0.065(13) 0.055(13) 0.000(11) 0.001(10) -0.015(10) O00D 0.067(12) 0.072(14) 0.082(15) 0.014(12) 0.008(11) -0.006(11) O00E 0.073(13) 0.063(14) 0.055(13) 0.015(10) 0.021(10) 0.020(11) O00F 0.074(13) 0.079(16) 0.049(13) 0.003(11) -0.003(10) -0.014(11) O00G 0.093(14) 0.062(13) 0.071(14) 0.008(12) 0.018(12) -0.005(12) O00H 0.098(15) 0.072(14) 0.063(13) 0.011(12) 0.017(12) 0.024(11) O00I 0.077(14) 0.111(18) 0.049(13) 0.004(12) -0.030(11) 0.005(13) O00J 0.070(13) 0.085(16) 0.046(12) 0.020(11) -0.017(10) -0.007(11) O00K 0.108(15) 0.056(14) 0.075(14) 0.016(12) 0.024(12) -0.011(11) O00L 0.100(15) 0.088(15) 0.075(14) 0.020(13) -0.014(12) 0.013(12) O00M 0.041(11) 0.060(12) 0.063(13) 0.022(10) 0.000(10) -0.002(9) O00Q 0.083(14) 0.139(19) 0.069(14) 0.040(14) -0.002(12) 0.012(14) O011 0.116(17) 0.20(2) 0.058(14) -0.044(16) -0.008(13) -0.011(17) O013 0.072(13) 0.151(19) 0.058(13) -0.009(13) -0.019(11) -0.014(13) N00N 0.054(15) 0.042(14) 0.047(15) -0.010(13) -0.011(12) 0.002(12) N00O 0.041(14) 0.079(17) 0.039(15) -0.001(14) -0.010(12) 0.004(12) N00P 0.035(14) 0.069(17) 0.062(17) -0.001(15) 0.001(12) -0.005(13) N00R 0.038(15) 0.092(19) 0.046(15) 0.023(13) 0.012(12) 0.000(14) N00S 0.047(14) 0.074(17) 0.046(16) 0.022(14) -0.013(13) -0.034(13) N00U 0.071(17) 0.052(17) 0.044(15) -0.003(12) -0.008(13) -0.018(13) N00V 0.062(15) 0.047(15) 0.042(16) 0.021(13) 0.035(13) 0.007(12) N00X 0.058(16) 0.079(18) 0.057(16) 0.009(13) -0.010(13) 0.051(14) N00Y 0.060(15) 0.092(18) 0.035(15) -0.002(14) 0.009(12) -0.014(14) N01A 0.101(19) 0.063(18) 0.066(18) 0.000(15) 0.002(15) 0.001(15) N01B 0.095(18) 0.046(17) 0.084(18) -0.005(15) 0.006(15) 0.048(14) N01F 0.077(17) 0.050(16) 0.057(17) 0.009(14) 0.010(14) -0.002(13) N01I 0.063(16) 0.083(19) 0.10(2) -0.007(17) 0.068(15) -0.004(14) N01L 0.077(11) 0.067(11) 0.086(11) -0.001(9) 0.006(9) 0.003(9) N01R 0.069(17) 0.10(2) 0.047(16) -0.004(15) 0.009(13) 0.038(16) N010 0.043(12) 0.069(14) 0.079(14) 0.008(12) 0.008(11) 0.021(11) N012 0.069(17) 0.072(19) 0.061(17) -0.015(14) 0.021(13) -0.023(15) N014 0.062(17) 0.066(19) 0.084(19) 0.005(15) -0.017(14) -0.022(14) N017 0.025(12) 0.10(2) 0.12(2) -0.03(2) -0.001(12) -0.019(16) C00W 0.045(11) 0.045(11) 0.051(11) 0.000(9) 0.012(9) -0.008(9) C00Z 0.040(11) 0.045(11) 0.053(11) 0.007(9) -0.003(9) -0.004(9) C01C 0.017(10) 0.024(10) 0.026(10) -0.003(9) 0.000(8) 0.005(8) C01K 0.048(11) 0.050(12) 0.048(12) 0.005(9) 0.017(9) 0.006(9) C015 0.064(12) 0.077(12) 0.059(12) 0.002(10) -0.005(9) 0.000(10) C019 0.053(12) 0.061(12) 0.073(12) 0.000(9) -0.006(9) 0.001(9) C020 0.046(11) 0.048(11) 0.040(11) -0.007(9) 0.010(9) -0.002(9) P008 0.120(10) 0.247(18) 0.104(10) 0.023(11) 0.018(10) 0.006(11) P009 0.134(11) 0.210(17) 0.129(12) -0.002(10) 0.040(10) 0.036(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Re Re -5.2083 5.8923 '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 C00W Re01 C00Z 79.5(9) . . C00W Re01 C01C 178.1(9) . . C00W Re01 C01K 81.0(10) . . C00W Re01 C015 92.5(11) . . C00W Re01 C019 98.9(10) . . C00W Re01 C020 100.4(9) . . C01C Re01 C00Z 102.2(9) . . C01C Re01 C01K 97.2(9) . . C01C Re01 C015 86.4(10) . . C01C Re01 C019 81.3(9) . . C01C Re01 C020 80.9(9) . . C01K Re01 C00Z 138.3(9) . . C015 Re01 C00Z 141.7(11) . . C015 Re01 C01K 75.4(11) . . C015 Re01 C020 74.6(11) . . C019 Re01 C00Z 68.9(9) . . C019 Re01 C01K 78.3(10) . . C019 Re01 C015 149.2(11) . . C019 Re01 C020 130.3(10) . . C020 Re01 C00Z 70.3(9) . . C020 Re01 C01K 150.0(8) . . O00C Mn02 O00M 95.5(7) . . O00C Mn02 N00P 92.2(8) . . O00C Mn02 N00R 96.2(7) . . O00C Mn02 N00S 169.4(8) . . O00M Mn02 N00P 165.9(8) . . O00M Mn02 N00R 97.0(7) . . O00M Mn02 N00S 89.3(8) . . N00P Mn02 N00R 93.9(7) . . N00S Mn02 N00P 81.3(9) . . N00S Mn02 N00R 92.6(8) . . O00A Mn03 O00B 95.2(7) . . O00A Mn03 N00N 167.9(8) . . O00A Mn03 N00V 89.6(8) . . O00A Mn03 N00X 96.2(7) . . O00B Mn03 N00N 91.1(8) . . O00B Mn03 N00V 169.6(8) . . O00B Mn03 N00X 97.7(8) . . N00N Mn03 N00V 82.6(8) . . N00N Mn03 N00X 93.1(8) . . N00V Mn03 N00X 91.0(8) . . O00E Mn04 O00F 94.1(8) . . O00E Mn04 O00Q 89.5(7) . . O00E Mn04 N00U 172.3(8) . . O00E Mn04 N01F 95.9(7) . . O00E Mn04 N01R 91.5(9) . . O00F Mn04 O00Q 87.4(7) . . O00F Mn04 N00U 91.2(8) . . O00F Mn04 N01F 98.0(7) . . O00F Mn04 N01R 171.3(8) . . N00U Mn04 O00Q 85.2(7) . . N00U Mn04 N01F 88.8(8) . . N00U Mn04 N01R 82.6(9) . . N01F Mn04 O00Q 172.0(7) . . N01R Mn04 O00Q 85.9(7) . . N01R Mn04 N01F 88.1(8) . . O00I Mn05 O00J 92.5(8) . . O00I Mn05 O011 91.6(8) . . O00I Mn05 N00O 95.9(8) . . O00I Mn05 N012 91.8(9) . . O00I Mn05 N014 172.9(9) . . O00J Mn05 O011 88.6(7) . . O00J Mn05 N00O 98.3(7) . . O00J Mn05 N012 172.1(8) . . O00J Mn05 N014 92.0(9) . . N00O Mn05 O011 169.6(7) . . N012 Mn05 O011 84.6(8) . . N012 Mn05 N00O 87.9(8) . . N014 Mn05 O011 83.0(9) . . N014 Mn05 N00O 88.9(9) . . N014 Mn05 N012 83.2(9) . . O00H Mn06 O00K 93.1(8) . . O00H Mn06 O00L 87.3(7) . . O00H Mn06 O013 93.0(7) . . O00H Mn06 N01B 175.8(9) . . O00H Mn06 N01I 92.2(8) . . O00K Mn06 O00L 92.1(8) . . O00K Mn06 O013 84.1(8) . . O00K Mn06 N01B 90.8(8) . . O00K Mn06 N01I 174.4(8) . . O00L Mn06 O013 176.3(8) . . N01B Mn06 O00L 90.9(8) . . N01B Mn06 O013 89.1(8) . . N01B Mn06 N01I 84.0(9) . . N01I Mn06 O00L 86.3(9) . . N01I Mn06 O013 97.4(9) . . O00D Mn07 O02Z 89.4(8) . . O00D Mn07 N00Y 92.9(8) . . O00D Mn07 N01A 172.0(9) . . O00D Mn07 N01L 94.5(8) . . O00G Mn07 O00D 92.9(8) . . O00G Mn07 O02Z 87.0(8) . . O00G Mn07 N00Y 172.6(9) . . O00G Mn07 N01A 92.5(9) . . O00G Mn07 N01L 97.9(8) . . N00Y Mn07 O02Z 88.4(8) . . N00Y Mn07 N01L 86.2(8) . . N01A Mn07 O02Z 84.8(9) . . N01A Mn07 N00Y 81.3(9) . . N01A Mn07 N01L 90.7(9) . . N01L Mn07 O02Z 173.5(9) . . C01X O00A Mn03 123.4(16) . . C03M O00B Mn03 129.5(16) . . C01T O00C Mn02 129.8(16) . . C01P O00D Mn07 125.5(18) . . C023 O00E Mn04 129.1(16) . . C039 O00F Mn04 127.6(19) . . C01J O00G Mn07 128.8(17) . . C02S O00H Mn06 125.4(17) . . C027 O00I Mn05 127.4(18) . . C016 O00J Mn05 127.5(19) . . C02P O00K Mn06 128.9(18) . . Mn06 O00L H00A 113.0 . . Mn06 O00L H00B 111.7 . . H00A O00L H00B 105.9 . . C038 O00M Mn02 123.3(14) . . C7 O00Q Mn04 121.9(19) . . C05G O011 Mn05 132(3) . . C03V O013 Mn06 132.8(17) . . C02A N00N Mn03 128.4(18) . . C02A N00N C034 119(2) . . C034 N00N Mn03 112.3(15) . . C01C N00O Mn05 146.2(17) . . C00T N00P Mn02 124.3(19) . . C00T N00P C02V 123(2) . . C02V N00P Mn02 112.6(17) . . C01K N00R Mn02 141(2) . . C01Z N00S Mn02 114.9(15) . . C02D N00S Mn02 126.1(19) . . C02D N00S C01Z 119(2) . . C01V N00U Mn04 126.8(19) . . C01V N00U C04C 120(2) . . C04C N00U Mn04 113.1(17) . . C01U N00V Mn03 122.0(18) . . C01U N00V C02O 124(2) . . C02O N00V Mn03 114.0(17) . . C020 N00X Mn03 149(2) . . C031 N00Y Mn07 125.1(19) . . C031 N00Y C044 123(2) . . C044 N00Y Mn07 112.3(17) . . C02W N01A Mn07 116.7(18) . . C042 N01A Mn07 124(2) . . C042 N01A C02W 119(2) . . C01G N01B Mn06 110.4(17) . . C02M N01B Mn06 123(2) . . C02M N01B C01G 126(3) . . C00W N01F Mn04 147.5(19) . . C01D N01I Mn06 112.4(16) . . C02E N01I Mn06 125(2) . . C02E N01I C01D 122(2) . . C00Z N01L Mn07 137(2) . . C01Q N01R Mn04 125(2) . . C01Q N01R C03S 122(3) . . C03S N01R Mn04 113.1(19) . . C03W N012 Mn05 122(2) . . C03W N012 C04A 126(3) . . C04A N012 Mn05 112.0(18) . . C03P N014 Mn05 112.0(18) . . C033 N014 Mn05 124(2) . . C033 N014 C03P 124(2) . . N00P C00T H00T 115.7 . . N00P C00T C01E 129(3) . . C01E C00T H00T 115.7 . . N01F C00W Re01 175(2) . . N01L C00Z Re01 174(2) . . N00O C01C Re01 176.9(19) . . N01I C01D H01C 110.3 . . N01I C01D H01D 110.3 . . H01C C01D H01D 108.6 . . C01G C01D N01I 107(2) . . C01G C01D H01C 110.3 . . C01G C01D H01D 110.3 . . C01M C01E C00T 119(3) . . C01M C01E C01T 119(3) . . C01T C01E C00T 121(3) . . N01B C01G C01D 111(2) . . N01B C01G H01E 109.4 . . N01B C01G H01F 109.4 . . C01D C01G H01E 109.4 . . C01D C01G H01F 109.4 . . H01E C01G H01F 108.0 . . C039 C01H C01V 120(3) . . C039 C01H C040 122(3) . . C040 C01H C01V 118(3) . . O00G C01J C02Q 125(3) . . O00G C01J C046 120(3) . . C02Q C01J C046 115(3) . . N00R C01K Re01 177(2) . . C01E C01M H01M 118.6 . . C01S C01M C01E 123(3) . . C01S C01M H01M 118.6 . . C01Q C01N C02F 118(3) . . C023 C01N C01Q 125(3) . . C023 C01N C02F 117(3) . . C02R C01O H01O 118.6 . . C02R C01O C03Q 123(3) . . C03Q C01O H01O 118.6 . . O00D C01P C02R 130(3) . . O00D C01P C025 118(3) . . C02R C01P C025 112(3) . . N01R C01Q C01N 127(3) . . N01R C01Q H01Q 116.7 . . C01N C01Q H01Q 116.7 . . C01M C01S C2 118(3) . . C018 C01S C01M 117(3) . . C018 C01S C2 126(3) . . O00C C01T C01E 124(3) . . O00C C01T C02T 120(3) . . C02T C01T C01E 116(3) . . N00V C01U H01U 116.0 . . N00V C01U C026 128(3) . . C026 C01U H01U 116.0 . . N00U C01V C01H 127(3) . . N00U C01V H01V 116.3 . . C01H C01V H01V 116.3 . . O00A C01X C02U 119(3) . . O00A C01X C026 122(3) . . C02U C01X C026 118(3) . . C02C C01Y C035 113(3) . . C02C C01Y C041 126(3) . . C035 C01Y C041 121(3) . . N00S C01Z H01A 110.5 . . N00S C01Z H01B 110.5 . . H01A C01Z H01B 108.7 . . C02V C01Z N00S 106(2) . . C02V C01Z H01A 110.5 . . C02V C01Z H01B 110.5 . . C01S C2 H2A 109.5 . . C01S C2 H2B 109.5 . . C01S C2 H2C 109.5 . . H2A C2 H2B 109.5 . . H2A C2 H2C 109.5 . . H2B C2 H2C 109.5 . . N00N C02A H02A 118.5 . . N00N C02A C02B 123(3) . . C02B C02A H02A 118.5 . . C02A C02B C02X 115(3) . . C03M C02B C02A 126(3) . . C03M C02B C02X 119(3) . . C01Y C02C H02K 117.9 . . C03G C02C C01Y 124(3) . . C03G C02C H02K 117.9 . . N00S C02D H02D 117.6 . . N00S C02D C02G 125(3) . . C02G C02D H02D 117.6 . . N01I C02E H02M 117.5 . . N01I C02E C02I 125(3) . . C02I C02E H02M 117.5 . . C01N C02F H02F 120.5 . . C032 C02F C01N 119(3) . . C032 C02F H02F 120.5 . . C02D C02G C038 122(3) . . C03H C02G C02D 123(3) . . C03H C02G C038 115(3) . . C02L C02H H02H 120.0 . . C02L C02H C03M 120(3) . . C03M C02H H02H 120.0 . . C02S C02I C02E 121(3) . . C028 C02I C02E 112(3) . . C028 C02I C02S 126(3) . . C02P C02J H02N 119.5 . . C035 C02J H02N 119.5 . . C035 C02J C02P 121(3) . . C02S C02K H02O 119.7 . . C02S C02K C04D 121(3) . . C04D C02K H02O 119.7 . . C02H C02L H02L 120.0 . . C02H C02L C03C 120(3) . . C03C C02L H02L 120.0 . . N01B C02M H02P 116.2 . . N01B C02M C03G 128(3) . . C03G C02M H02P 116.2 . . C03K C02N C016 126(3) . . C03K C02N C033 117(3) . . C016 C02N C033 116(3) . . N00V C02O H02B 110.3 . . N00V C02O H02C 110.3 . . N00V C02O C034 107(2) . . H02B C02O H02C 108.6 . . C034 C02O H02B 110.3 . . C034 C02O H02C 110.3 . . O00K C02P C02J 123(3) . . O00K C02P C03G 122(3) . . C03G C02P C02J 115(3) . . C01J C02Q C042 118(3) . . C048 C02Q C01J 122(3) . . C048 C02Q C042 120(3) . . C01O C02R C01P 124(3) . . C01O C02R C031 118(3) . . C01P C02R C031 117(3) . . O00H C02S C02I 125(3) . . O00H C02S C02K 119(3) . . C02I C02S C02K 115(3) . . C01T C02T H02T 118.6 . . C018 C02T C01T 123(3) . . C018 C02T H02T 118.6 . . C01X C02U H02U 119.8 . . C01X C02U C03L 120(3) . . C03L C02U H02U 119.8 . . N00P C02V C01Z 111(2) . . N00P C02V H02E 109.4 . . N00P C02V H02G 109.4 . . C01Z C02V H02E 109.4 . . C01Z C02V H02G 109.4 . . H02E C02V H02G 108.0 . . N01A C02W H02I 111.1 . . N01A C02W H02J 111.1 . . N01A C02W C044 103(2) . . H02I C02W H02J 109.0 . . C044 C02W H02I 111.1 . . C044 C02W H02J 111.1 . . C02B C02X H02X 120.2 . . C03C C02X C02B 120(3) . . C03C C02X H02X 120.2 . . C03E C02Y H02Y 120.4 . . C03T C02Y H02Y 120.4 . . C03T C02Y C03E 119(3) . . H3A C3 H3B 109.5 . . H3A C3 H3C 109.5 . . H3B C3 H3C 109.5 . . C6 C3 H3A 109.5 . . C6 C3 H3B 109.5 . . C6 C3 H3C 109.5 . . C03X C03A H03A 117.8 . . C12 C03A H03A 117.8 . . C12 C03A C03X 124(3) . . C026 C03B H03B 120.7 . . C036 C03B H03B 120.7 . . C036 C03B C026 119(3) . . C02L C03C C04Y 116(3) . . C02X C03C C02L 122(3) . . C02X C03C C04Y 122(3) . . H03J C03D H03M 109.5 . . H03J C03D H03P 109.5 . . H03M C03D H03P 109.5 . . C03V C03D H03J 109.5 . . C03V C03D H03M 109.5 . . C03V C03D H03P 109.5 . . C02Y C03E C04N 114(3) . . C03H C03E C02Y 119(3) . . C03H C03E C04N 126(3) . . C03W C03F C027 119(3) . . C03W C03F C045 119(3) . . C027 C03F C045 122(3) . . C02C C03G C02M 117(3) . . C02C C03G C02P 121(3) . . C02P C03G C02M 121(3) . . C02G C03H H03H 116.9 . . C03E C03H C02G 126(3) . . C03E C03H H03H 116.9 . . C04B C03I C051 119(3) . . C040 C03I C04B 119(3) . . C040 C03I C051 122(3) . . C04D C03J C04J 117(3) . . C04D C03J C028 119(3) . . C028 C03J C04J 124(3) . . C02N C03K H03K 121.7 . . C12 C03K C02N 117(3) . . C12 C03K H03K 121.7 . . C02U C03L H03L 119.2 . . C036 C03L C02U 122(3) . . C036 C03L H03L 119.2 . . O00B C03M C02B 122(2) . . O00B C03M C02H 119(2) . . C02B C03M C02H 119(3) . . C03Y C03N H03N 120.5 . . C03Y C03N C023 119(3) . . C023 C03N H03N 120.5 . . C03Z C03O H03O 119.9 . . C6 C03O H03O 119.9 . . C6 C03O C03Z 120(3) . . N014 C03P H03C 109.8 . . N014 C03P H03D 109.8 . . N014 C03P C04A 109(2) . . H03C C03P H03D 108.3 . . C04A C03P H03C 109.8 . . C04A C03P H03D 109.8 . . C01O C03Q C04P 124(3) . . C01O C03Q C047 116(3) . . C047 C03Q C04P 120(3) . . N01R C03S H03E 108.5 . . N01R C03S H03F 108.5 . . H03E C03S H03F 107.5 . . C04C C03S N01R 115(3) . . C04C C03S H03E 108.5 . . C04C C03S H03F 108.5 . . C02Y C03T H03T 119.4 . . C02Y C03T C038 121(3) . . C038 C03T H03T 119.4 . . H03Q C03U H03R 109.5 . . H03Q C03U H03S 109.5 . . H03R C03U H03S 109.5 . . C03V C03U H03Q 109.5 . . C03V C03U H03R 109.5 . . C03V C03U H03S 109.5 . . O013 C03V C03D 111(2) . . O013 C03V C03U 116(2) . . O013 C03V H03V 106.0 . . C03D C03V H03V 106.0 . . C03U C03V C03D 112(3) . . C03U C03V H03V 106.0 . . N012 C03W C03F 132(3) . . N012 C03W H03W 114.0 . . C03F C03W H03W 114.0 . . C03A C03X H03X 120.9 . . C03A C03X C016 118(3) . . C016 C03X H03X 120.9 . . C03N C03Y H03Y 120.5 . . C03N C03Y C032 119(3) . . C032 C03Y H03Y 120.5 . . C03O C03Z H03Z 119.8 . . C03O C03Z C027 120(3) . . C027 C03Z H03Z 119.8 . . H4A C4 H4B 109.5 . . H4A C4 H4C 109.5 . . H4B C4 H4C 109.5 . . C7 C4 H4A 109.5 . . C7 C4 H4B 109.5 . . C7 C4 H4C 109.5 . . N012 C04A C03P 112(2) . . N012 C04A H04A 109.2 . . N012 C04A H04B 109.2 . . C03P C04A H04A 109.2 . . C03P C04A H04B 109.2 . . H04A C04A H04B 107.9 . . C03I C04B H04C 120.6 . . C021 C04B C03I 119(3) . . C021 C04B H04C 120.6 . . N00U C04C H04D 109.5 . . N00U C04C H04E 109.5 . . C03S C04C N00U 111(3) . . C03S C04C H04D 109.5 . . C03S C04C H04E 109.5 . . H04D C04C H04E 108.1 . . C02K C04D H04X 119.9 . . C03J C04D C02K 120(3) . . C03J C04D H04X 119.9 . . C03J C04J H04Y 109.5 . . C03J C04J H 109.5 . . C03J C04J HA 109.5 . . H04Y C04J H 109.5 . . H04Y C04J HA 109.5 . . H C04J HA 109.5 . . C04M C04K H04K 117.8 . . C046 C04K H04K 117.8 . . C046 C04K C04M 124(3) . . C04K C04M C10 123(3) . . C04K C04M C048 117(3) . . C048 C04M C10 120(3) . . C03E C04N H04F 109.5 . . C03E C04N H04G 109.5 . . C03E C04N H04H 109.5 . . H04F C04N H04G 109.5 . . H04F C04N H04H 109.5 . . H04G C04N H04H 109.5 . . C03Q C04P H04I 109.5 . . C03Q C04P H04J 109.5 . . C03Q C04P H04L 109.5 . . H04I C04P H04J 109.5 . . H04I C04P H04L 109.5 . . H04J C04P H04L 109.5 . . H04M C04Q H04N 109.5 . . H04M C04Q H04O 109.5 . . H04N C04Q H04O 109.5 . . C032 C04Q H04M 109.5 . . C032 C04Q H04N 109.5 . . C032 C04Q H04O 109.5 . . C03C C04Y H04P 109.5 . . C03C C04Y H04Q 109.5 . . C03C C04Y H04R 109.5 . . H04P C04Y H04Q 109.5 . . H04P C04Y H04R 109.5 . . H04Q C04Y H04R 109.5 . . O011 C05G H05G 95.4 . . O011 C05G C053 127(4) . . O011 C05G C054 119(4) . . C053 C05G H05G 95.4 . . C054 C05G H05G 95.4 . . C054 C05G C053 111(3) . . C03O C6 C3 119(3) . . C03O C6 C045 122(3) . . C045 C6 C3 118(3) . . O00Q C7 C4 114(3) . . O00Q C7 H7 103.4 . . C4 C7 H7 103.4 . . C11 C7 O00Q 110(4) . . C11 C7 C4 121(4) . . C11 C7 H7 103.4 . . H8AA C8AA H8AB 109.5 . . H8AA C8AA H8AC 109.5 . . H8AB C8AA H8AC 109.5 . . C12 C8AA H8AA 109.5 . . C12 C8AA H8AB 109.5 . . C12 C8AA H8AC 109.5 . . C04M C10 H10A 109.5 . . C04M C10 H10B 109.5 . . C04M C10 H10C 109.5 . . H10A C10 H10B 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . C7 C11 H11A 109.5 . . C7 C11 H11B 109.5 . . C7 C11 H11C 109.5 . . H11A C11 H11B 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . C03A C12 C03K 120(3) . . C03A C12 C8AA 122(3) . . C03K C12 C8AA 118(3) . . N017 C015 Re01 169(3) . . O00J C016 C02N 129(3) . . O00J C016 C03X 116(3) . . C02N C016 C03X 115(3) . . C01S C018 C02T 122(3) . . C01S C018 H018 119.0 . . C02T C018 H018 119.0 . . N010 C019 Re01 176(2) . . N00X C020 Re01 166(2) . . C04B C021 H021 119.1 . . C039 C021 C04B 122(3) . . C039 C021 H021 119.1 . . O00E C023 C01N 122(3) . . O00E C023 C03N 115(2) . . C01N C023 C03N 123(3) . . C01P C025 H025 119.2 . . C047 C025 C01P 122(3) . . C047 C025 H025 119.2 . . C01U C026 C03B 117(3) . . C01X C026 C01U 122(3) . . C01X C026 C03B 122(3) . . O00I C027 C03F 128(3) . . O00I C027 C03Z 117(3) . . C03F C027 C03Z 115(3) . . C02I C028 C03J 118(3) . . C02I C028 H028 120.8 . . C03J C028 H028 120.8 . . N00Y C031 C02R 128(3) . . N00Y C031 H031 116.2 . . C02R C031 H031 116.2 . . C02F C032 C03Y 123(3) . . C02F C032 C04Q 117(3) . . C03Y C032 C04Q 120(3) . . N014 C033 C02N 129(3) . . N014 C033 H033 115.3 . . C02N C033 H033 115.3 . . N00N C034 C02O 109(2) . . N00N C034 H03G 109.9 . . N00N C034 H03I 109.9 . . C02O C034 H03G 109.9 . . C02O C034 H03I 109.9 . . H03G C034 H03I 108.3 . . C01Y C035 H035 117.5 . . C02J C035 C01Y 125(3) . . C02J C035 H035 117.5 . . C03B C036 C049 117(3) . . C03L C036 C03B 120(3) . . C03L C036 C049 123(3) . . O00M C038 C02G 121(2) . . O00M C038 C03T 119(2) . . C03T C038 C02G 119(3) . . O00F C039 C01H 127(3) . . O00F C039 C021 115(3) . . C01H C039 C021 118(3) . . C01H C040 H040 120.1 . . C03I C040 C01H 120(3) . . C03I C040 H040 120.1 . . C01Y C041 H04Z 109.5 . . C01Y C041 HB 109.5 . . C01Y C041 HC 109.5 . . H04Z C041 HB 109.5 . . H04Z C041 HC 109.5 . . HB C041 HC 109.5 . . N01A C042 C02Q 130(3) . . N01A C042 H042 114.8 . . C02Q C042 H042 114.8 . . N00Y C044 C02W 112(2) . . N00Y C044 H04S 109.1 . . N00Y C044 H04T 109.1 . . C02W C044 H04S 109.1 . . C02W C044 H04T 109.1 . . H04S C044 H04T 107.9 . . C03F C045 H045 120.3 . . C6 C045 C03F 119(3) . . C6 C045 H045 120.3 . . C01J C046 H046 119.6 . . C04K C046 C01J 121(3) . . C04K C046 H046 119.6 . . C03Q C047 H047 118.3 . . C025 C047 C03Q 123(3) . . C025 C047 H047 118.3 . . C02Q C048 C04M 121(3) . . C02Q C048 H048 119.7 . . C04M C048 H048 119.7 . . C036 C049 H04U 109.5 . . C036 C049 H04V 109.5 . . C036 C049 H04W 109.5 . . H04U C049 H04V 109.5 . . H04U C049 H04W 109.5 . . H04V C049 H04W 109.5 . . C03I C051 H05A 109.5 . . C03I C051 H05B 109.5 . . C03I C051 H05C 109.5 . . H05A C051 H05B 109.5 . . H05A C051 H05C 109.5 . . H05B C051 H05C 109.5 . . C05G C053 H05D 109.5 . . C05G C053 H05E 109.5 . . C05G C053 H05F 109.5 . . H05D C053 H05E 109.5 . . H05D C053 H05F 109.5 . . H05E C053 H05F 109.5 . . C05G C054 H05H 109.5 . . C05G C054 H05I 109.5 . . C05G C054 H05J 109.5 . . H05H C054 H05I 109.5 . . H05H C054 H05J 109.5 . . H05I C054 H05J 109.5 . . F01W P008 F03R 81.4(16) . . F3 P008 F01W 86.0(18) . . F3 P008 F03R 100(2) . . F3 P008 F04V 88(2) . . F3 P008 F024 171(2) . . F04O P008 F01W 172(2) . . F04O P008 F3 91(2) . . F04O P008 F03R 92(2) . . F04O P008 F04V 102(2) . . F04O P008 F024 94.1(19) . . F04V P008 F01W 85.5(17) . . F04V P008 F03R 164(2) . . F024 P008 F01W 90.1(15) . . F024 P008 F03R 86.9(17) . . F024 P008 F04V 83.3(19) . . F04R P009 F030 88.6(15) . . F04R P009 F043 83.6(15) . . F05F P009 F04R 90.9(17) . . F05F P009 F030 91.6(18) . . F05F P009 F043 174.3(18) . . F022 P009 F04R 88.7(15) . . F022 P009 F05F 96.5(19) . . F022 P009 F030 171.5(19) . . F022 P009 F043 84.7(16) . . F029 P009 F04R 172(2) . . F029 P009 F05F 97.5(19) . . F029 P009 F022 89.5(16) . . F029 P009 F030 91.9(16) . . F029 P009 F043 88.0(16) . . F030 P009 F043 86.9(16) . . O1AA C0AA H0AA 101.7 . . O1AA C0AA C2AA 106(3) . . O1AA C0AA C8 105(3) . . C2AA C0AA H0AA 101.7 . . C2AA C0AA C8 136(6) . . C8 C0AA H0AA 101.7 . . C0AA C2AA H2AA 109.5 . . C0AA C2AA H2AB 109.5 . . C0AA C2AA H2AC 109.5 . . H2AA C2AA H2AB 109.5 . . H2AA C2AA H2AC 109.5 . . H2AB C2AA H2AC 109.5 . . C0AA C8 H8A 109.5 . . C0AA C8 H8B 109.5 . . C0AA C8 H8C 109.5 . . H8A C8 H8B 109.5 . . H8A C8 H8C 109.5 . . H8B C8 H8C 109.5 . . O4AA C3AA H3AA 90.9 . . O4AA C3AA C5AA 101(2) . . C5AA C3AA H3AA 90.9 . . C15 C3AA O4AA 107(3) . . C15 C3AA H3AA 90.9 . . C15 C3AA C5AA 151(4) . . C3AA C5AA H5AA 109.5 . . C3AA C5AA H5AB 109.5 . . C3AA C5AA H5AC 109.5 . . H5AA C5AA H5AB 109.5 . . H5AA C5AA H5AC 109.5 . . H5AB C5AA H5AC 109.5 . . C3AA C15 H15A 109.5 . . C3AA C15 H15B 109.5 . . C3AA C15 H15C 109.5 . . H15A C15 H15B 109.5 . . H15A C15 H15C 109.5 . . H15B C15 H15C 109.5 . . H5A C5 H5B 109.5 . . H5A C5 H5C 109.5 . . H5B C5 H5C 109.5 . . C6AA C5 H5A 109.5 . . C6AA C5 H5B 109.5 . . C6AA C5 H5C 109.5 . . O1 C6AA H6AA 114.2 . . C5 C6AA O1 103(3) . . C5 C6AA H6AA 114.2 . . C5 C6AA C7AA 105(5) . . C7AA C6AA O1 105(3) . . C7AA C6AA H6AA 114.2 . . C6AA C7AA H7AA 109.5 . . C6AA C7AA H7AB 109.5 . . C6AA C7AA H7AC 109.5 . . H7AA C7AA H7AB 109.5 . . H7AA C7AA H7AC 109.5 . . H7AB C7AA H7AC 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Re01 C00W 2.00(3) . Re01 C00Z 2.13(3) . Re01 C01C 2.05(2) . Re01 C01K 2.11(3) . Re01 C015 2.08(3) . Re01 C019 2.05(3) . Re01 C020 2.11(3) . Mn02 O00C 1.855(17) . Mn02 O00M 1.883(16) . Mn02 N00P 2.00(2) . Mn02 N00R 2.19(2) . Mn02 N00S 1.97(2) . Mn03 O00A 1.892(16) . Mn03 O00B 1.894(16) . Mn03 N00N 1.96(2) . Mn03 N00V 1.96(2) . Mn03 N00X 2.19(2) . Mn04 O00E 1.879(16) . Mn04 O00F 1.887(17) . Mn04 O00Q 2.424(18) . Mn04 N00U 1.95(2) . Mn04 N01F 2.18(2) . Mn04 N01R 2.00(2) . Mn05 O00I 1.85(2) . Mn05 O00J 1.868(17) . Mn05 O011 2.39(2) . Mn05 N00O 2.16(2) . Mn05 N012 2.02(2) . Mn05 N014 1.99(2) . Mn06 O00H 1.826(17) . Mn06 O00K 1.835(18) . Mn06 O00L 2.253(17) . Mn06 O013 2.339(18) . Mn06 N01B 1.98(2) . Mn06 N01I 2.01(2) . Mn07 O00D 1.859(18) . Mn07 O00G 1.840(18) . Mn07 O02Z 2.35(2) . Mn07 N00Y 1.99(2) . Mn07 N01A 1.95(2) . Mn07 N01L 2.22(2) . O00A C01X 1.34(3) . O00B C03M 1.32(3) . O00C C01T 1.34(3) . O00D C01P 1.29(3) . O00E C023 1.37(3) . O00F C039 1.32(3) . O00G C01J 1.35(3) . O00H C02S 1.34(3) . O00I C027 1.36(3) . O00J C016 1.30(3) . O00K C02P 1.30(3) . O00L H00A 0.9116 . O00L H00B 0.9073 . O00M C038 1.37(3) . O00Q C7 1.47(4) . O011 C05G 1.30(4) . O013 C03V 1.41(3) . N00N C02A 1.29(3) . N00N C034 1.48(3) . N00O C01C 1.20(2) . N00P C00T 1.27(3) . N00P C02V 1.46(3) . N00R C01K 1.14(2) . N00S C01Z 1.48(3) . N00S C02D 1.26(3) . N00U C01V 1.24(3) . N00U C04C 1.50(3) . N00V C01U 1.29(3) . N00V C02O 1.43(3) . N00X C020 1.15(2) . N00Y C031 1.28(3) . N00Y C044 1.47(3) . N01A C02W 1.47(3) . N01A C042 1.25(3) . N01B C01G 1.48(3) . N01B C02M 1.23(3) . N01F C00W 1.22(3) . N01I C01D 1.50(3) . N01I C02E 1.26(3) . N01L C00Z 1.15(3) . N01R C01Q 1.25(3) . N01R C03S 1.45(3) . N010 C019 1.16(3) . N012 C03W 1.29(3) . N012 C04A 1.48(3) . N014 C03P 1.47(3) . N014 C033 1.31(3) . N017 C015 1.17(3) . C00T H00T 0.9300 . C00T C01E 1.43(3) . C01D H01C 0.9700 . C01D H01D 0.9700 . C01D C01G 1.49(3) . C01E C01M 1.40(3) . C01E C01T 1.42(3) . C01G H01E 0.9700 . C01G H01F 0.9700 . C01H C01V 1.44(3) . C01H C039 1.36(3) . C01H C040 1.39(3) . C01J C02Q 1.41(3) . C01J C046 1.45(3) . C01M H01M 0.9300 . C01M C01S 1.38(3) . C01N C01Q 1.40(3) . C01N C02F 1.42(3) . C01N C023 1.38(3) . C01O H01O 0.9300 . C01O C02R 1.35(3) . C01O C03Q 1.37(3) . C01P C02R 1.43(3) . C01P C025 1.45(3) . C01Q H01Q 0.9300 . C01S C2 1.53(3) . C01S C018 1.36(3) . C01T C02T 1.38(3) . C01U H01U 0.9300 . C01U C026 1.41(3) . C01V H01V 0.9300 . C01X C02U 1.36(3) . C01X C026 1.38(3) . C01Y C02C 1.38(3) . C01Y C035 1.43(3) . C01Y C041 1.50(4) . C01Z H01A 0.9700 . C01Z H01B 0.9700 . C01Z C02V 1.47(3) . C2 H2A 0.9600 . C2 H2B 0.9600 . C2 H2C 0.9600 . C02A H02A 0.9300 . C02A C02B 1.41(3) . C02B C02X 1.43(3) . C02B C03M 1.41(3) . C02C H02K 0.9300 . C02C C03G 1.37(3) . C02D H02D 0.9300 . C02D C02G 1.43(3) . C02E H02M 0.9300 . C02E C02I 1.45(3) . C02F H02F 0.9300 . C02F C032 1.37(3) . C02G C03H 1.38(3) . C02G C038 1.44(3) . C02H H02H 0.9300 . C02H C02L 1.38(3) . C02H C03M 1.41(3) . C02I C02S 1.40(3) . C02I C028 1.35(3) . C02J H02N 0.9300 . C02J C02P 1.42(3) . C02J C035 1.34(3) . C02K H02O 0.9300 . C02K C02S 1.41(3) . C02K C04D 1.43(4) . C02L H02L 0.9300 . C02L C03C 1.39(3) . C02M H02P 0.9300 . C02M C03G 1.43(3) . C02N C03K 1.39(3) . C02N C016 1.41(3) . C02N C033 1.43(3) . C02O H02B 0.9700 . C02O H02C 0.9700 . C02O C034 1.50(3) . C02P C03G 1.42(3) . C02Q C042 1.46(3) . C02Q C048 1.37(3) . C02R C031 1.43(3) . C02T H02T 0.9300 . C02T C018 1.37(3) . C02U H02U 0.9300 . C02U C03L 1.41(3) . C02V H02E 0.9700 . C02V H02G 0.9700 . C02W H02I 0.9700 . C02W H02J 0.9700 . C02W C044 1.49(3) . C02X H02X 0.9300 . C02X C03C 1.34(3) . C02Y H02Y 0.9300 . C02Y C03E 1.39(3) . C02Y C03T 1.38(3) . C3 H3A 0.9600 . C3 H3B 0.9600 . C3 H3C 0.9600 . C3 C6 1.54(4) . C03A H03A 0.9300 . C03A C03X 1.40(4) . C03A C12 1.35(4) . C03B H03B 0.9300 . C03B C026 1.41(3) . C03B C036 1.38(3) . C03C C04Y 1.55(4) . C03D H03J 0.9600 . C03D H03M 0.9600 . C03D H03P 0.9600 . C03D C03V 1.51(3) . C03E C03H 1.33(3) . C03E C04N 1.55(4) . C03F C03W 1.34(3) . C03F C027 1.38(3) . C03F C045 1.38(3) . C03H H03H 0.9300 . C03I C04B 1.40(4) . C03I C040 1.39(3) . C03I C051 1.57(4) . C03J C04D 1.39(4) . C03J C04J 1.53(4) . C03J C028 1.41(3) . C03K H03K 0.9300 . C03K C12 1.38(3) . C03L H03L 0.9300 . C03L C036 1.33(3) . C03N H03N 0.9300 . C03N C03Y 1.36(3) . C03N C023 1.41(3) . C03O H03O 0.9300 . C03O C03Z 1.39(3) . C03O C6 1.32(3) . C03P H03C 0.9700 . C03P H03D 0.9700 . C03P C04A 1.49(3) . C03Q C04P 1.51(4) . C03Q C047 1.40(4) . C03S H03E 0.9700 . C03S H03F 0.9700 . C03S C04C 1.41(3) . C03T H03T 0.9300 . C03T C038 1.41(3) . C03U H03Q 0.9600 . C03U H03R 0.9600 . C03U H03S 0.9600 . C03U C03V 1.47(3) . C03V H03V 0.9800 . C03W H03W 0.9300 . C03X H03X 0.9300 . C03X C016 1.43(3) . C03Y H03Y 0.9300 . C03Y C032 1.38(3) . C03Z H03Z 0.9300 . C03Z C027 1.46(3) . C4 H4A 0.9600 . C4 H4B 0.9600 . C4 H4C 0.9600 . C4 C7 1.48(4) . C04A H04A 0.9700 . C04A H04B 0.9700 . C04B H04C 0.9300 . C04B C021 1.40(4) . C04C H04D 0.9700 . C04C H04E 0.9700 . C04D H04X 0.9300 . C04J H04Y 0.9600 . C04J H 0.9600 . C04J HA 0.9600 . C04K H04K 0.9300 . C04K C04M 1.36(4) . C04K C046 1.33(3) . C04M C10 1.53(4) . C04M C048 1.41(3) . C04N H04F 0.9600 . C04N H04G 0.9600 . C04N H04H 0.9600 . C04P H04I 0.9600 . C04P H04J 0.9600 . C04P H04L 0.9600 . C04Q H04M 0.9600 . C04Q H04N 0.9600 . C04Q H04O 0.9600 . C04Q C032 1.56(3) . C04Y H04P 0.9600 . C04Y H04Q 0.9600 . C04Y H04R 0.9600 . C05G H05G 0.9800 . C05G C053 1.48(2) . C05G C054 1.46(2) . C6 C045 1.37(4) . C7 H7 0.9800 . C7 C11 1.35(4) . C8AA H8AA 0.9600 . C8AA H8AB 0.9600 . C8AA H8AC 0.9600 . C8AA C12 1.54(4) . C10 H10A 0.9600 . C10 H10B 0.9600 . C10 H10C 0.9600 . C11 H11A 0.9600 . C11 H11B 0.9600 . C11 H11C 0.9600 . C018 H018 0.9300 . C021 H021 0.9300 . C021 C039 1.39(3) . C025 H025 0.9300 . C025 C047 1.36(3) . C028 H028 0.9300 . C031 H031 0.9300 . C033 H033 0.9300 . C034 H03G 0.9700 . C034 H03I 0.9700 . C035 H035 0.9300 . C036 C049 1.57(3) . C040 H040 0.9300 . C041 H04Z 0.9600 . C041 HB 0.9600 . C041 HC 0.9600 . C042 H042 0.9300 . C044 H04S 0.9700 . C044 H04T 0.9700 . C045 H045 0.9300 . C046 H046 0.9300 . C047 H047 0.9300 . C048 H048 0.9300 . C049 H04U 0.9600 . C049 H04V 0.9600 . C049 H04W 0.9600 . C051 H05A 0.9600 . C051 H05B 0.9600 . C051 H05C 0.9600 . C053 H05D 0.9600 . C053 H05E 0.9600 . C053 H05F 0.9600 . C054 H05H 0.9600 . C054 H05I 0.9600 . C054 H05J 0.9600 . P008 F01W 1.61(3) . P008 F3 1.45(4) . P008 F03R 1.67(4) . P008 F04O 1.43(4) . P008 F04V 1.56(4) . P008 F024 1.55(3) . P009 F04R 1.56(3) . P009 F05F 1.56(3) . P009 F022 1.55(3) . P009 F029 1.48(3) . P009 F030 1.58(3) . P009 F043 1.70(3) . O1AA C0AA 1.49(2) . C0AA H0AA 0.9800 . C0AA C2AA 1.50(2) . C0AA C8 1.50(2) . C2AA H2AA 0.9600 . C2AA H2AB 0.9600 . C2AA H2AC 0.9600 . C8 H8A 0.9600 . C8 H8B 0.9600 . C8 H8C 0.9600 . O4AA C3AA 1.50(2) . C3AA H3AA 0.9800 . C3AA C5AA 1.52(2) . C3AA C15 1.50(2) . C5AA H5AA 0.9600 . C5AA H5AB 0.9600 . C5AA H5AC 0.9600 . C15 H15A 0.9600 . C15 H15B 0.9600 . C15 H15C 0.9600 . O1 C6AA 1.52(2) . C5 H5A 0.9600 . C5 H5B 0.9600 . C5 H5C 0.9600 . C5 C6AA 1.50(2) . C6AA H6AA 0.9800 . C6AA C7AA 1.50(2) . C7AA H7AA 0.9600 . C7AA H7AB 0.9600 . C7AA H7AC 0.9600 .