#------------------------------------------------------------------------------ #$Date: 2024-10-20 01:11:10 +0300 (Sun, 20 Oct 2024) $ #$Revision: 295551 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572905.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_1572905 loop_ _publ_author_name 'Maniaki, Diamantoula' 'Sickinger, Annika' 'BARRIOS MORENO, LEONI ALEJANDRA ALEJANDRA' 'Aguil\`a, David' 'Roubeau, Olivier' 'Guyot, Yannick' 'Riob\'e, Fran\,cois' 'Maury, Olivier' 'Abad Galan, Laura' 'Aromi, Guillem' _publ_section_title ; Energy exchange between Nd3+ and Er3+ centers within molecular complexes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC03994G _journal_year 2024 _chemical_formula_moiety 'C105 H69 Er2 N5 Nd O18, 11(C5 H5 N), N O3' _chemical_formula_sum 'C160 H124 Er2 N17 Nd O21' _chemical_formula_weight 3099.51 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2024-04-28 deposited with the CCDC. 2024-10-16 downloaded from the CCDC. ; _cell_angle_alpha 108.849(5) _cell_angle_beta 108.693(5) _cell_angle_gamma 92.157(5) _cell_formula_units_Z 2 _cell_length_a 16.4316(16) _cell_length_b 19.5670(17) _cell_length_c 23.352(2) _cell_measurement_reflns_used 9848 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.84 _cell_measurement_theta_min 2.57 _cell_volume 6646.6(11) _computing_cell_refinement 'SAINT (Bruker)' _computing_data_collection 'Bruker APEX 2' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX II QUAZAR' _diffrn_measurement_method '\f and \w rotation with narrow frames' _diffrn_radiation_source 'multilayer monochromator ImuS' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0894 _diffrn_reflns_av_unetI/netI 0.0853 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 88536 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 24.713 _diffrn_reflns_theta_max 24.713 _diffrn_reflns_theta_min 1.728 _exptl_absorpt_coefficient_mu 1.716 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.3002 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 - Bruker AXS' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.549 _exptl_crystal_description plate _exptl_crystal_F_000 3134 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _refine_diff_density_max 1.555 _refine_diff_density_min -2.466 _refine_diff_density_rms 0.134 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1909 _refine_ls_number_reflns 22606 _refine_ls_number_restraints 1019 _refine_ls_restrained_S_all 1.012 _refine_ls_R_factor_all 0.0833 _refine_ls_R_factor_gt 0.0558 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+30.8098P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1320 _refine_ls_wR_factor_ref 0.1499 _reflns_Friedel_coverage 0.000 _reflns_number_gt 16335 _reflns_number_total 22606 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03994g2.cif _cod_data_source_block md103 _cod_database_code 1572905 _shelx_shelxl_version_number 2019/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.783 _shelx_estimated_absorpt_t_max 0.875 _shelx_res_file ; TITL md103_1_a.res in P-1 md103.res created by SHELXL-2019/3 at 22:03:16 on 01-Jan-2024 REM Old TITL MD103_1 in P-1 REM SHELXT solution in P-1: R1 0.136, Rweak 0.005, Alpha 0.096 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C151 N21 O27 Er3 CELL 0.71073 16.4316 19.567 23.3519 108.849 108.693 92.157 ZERR 2 0.0016 0.0017 0.002 0.005 0.005 0.005 LATT 1 SFAC C H Er N Nd O UNIT 320 248 4 34 2 42 SADI Er2 H18a Er2 H18b SADI Er1 H17a Er1 H17b SIMU 0.012 C34 C35 C90 > C99 O19 DELU 0.003 C94 C95 C90 > C99 O19 SIMU N2S > C40S DELU N2S > C40S SIMU 0.012 N9S > C65S DELU 0.003 N9S > C65S EQIV_$1 -X, 1-Y, 1-Z L.S. 12 PLAN 10 SIZE 0.15 0.1 0.08 TEMP -173.15 CONF list 4 MORE -1 BOND $H fmap 2 acta HTAB O17 N1S HTAB O17 N2S HTAB O17 N12S HTAB O18 N3S HTAB O18 O13_$1 REM most disagreeable negative Io2 likely affected by beamstop OMIT 0 -1 1 OMIT -1 0 1 OMIT -1 -1 1 OMIT 0 1 0 OMIT 0 0 1 OMIT -3 0 3 OMIT -2 0 2 OMIT -1 1 1 WGHT 0.049100 30.809799 FVAR 0.19768 0.27073 0.75708 0.49883 ER1 3 0.273313 0.845044 0.972956 11.00000 0.02825 0.02084 = 0.03074 0.00693 0.00369 0.00258 ER2 3 0.155237 0.548185 0.624914 11.00000 0.02913 0.02702 = 0.02541 0.00921 0.00136 -0.00072 ND1 5 0.208362 0.689647 0.801597 11.00000 0.02741 0.02260 = 0.02755 0.00909 0.00153 0.00228 O1 6 0.332224 0.944513 1.070697 11.00000 0.03440 0.02617 = 0.03962 0.00527 0.00189 -0.00009 O2 6 0.381293 1.064549 1.118499 11.00000 0.05132 0.02861 = 0.05467 -0.00539 0.01389 -0.00786 O3 6 0.314930 0.810086 0.882694 11.00000 0.03307 0.02499 = 0.03121 0.00985 0.00753 -0.00155 O4 6 0.351206 0.703178 0.793209 11.00000 0.02601 0.02878 = 0.03074 0.00798 0.00391 -0.00421 O5 6 0.185932 0.931116 0.970229 11.00000 0.02806 0.03082 = 0.04170 0.00600 0.00337 0.00308 O6 6 0.147689 0.795137 0.879250 11.00000 0.02946 0.03072 = 0.03885 0.01130 0.00454 0.00793 O7 6 0.091594 0.596892 0.701553 11.00000 0.03081 0.02690 = 0.03045 0.00851 0.00572 0.00056 O8 6 0.061657 0.454267 0.615325 11.00000 0.03161 0.02922 = 0.03388 0.00624 0.00565 -0.00247 O9 6 0.216512 0.794179 1.030287 11.00000 0.03914 0.02468 = 0.03618 0.01093 0.00799 0.00481 O10 6 0.257570 0.718820 0.924205 11.00000 0.03469 0.01886 = 0.02909 0.00673 0.00855 0.00242 O11 6 0.245048 0.563361 0.732806 11.00000 0.03263 0.02258 = 0.02637 0.00736 0.00110 -0.00091 O12 6 0.265497 0.482256 0.618795 11.00000 0.03459 0.04034 = 0.02448 0.01338 0.00476 0.00515 O13 6 0.125954 0.478818 0.514921 11.00000 0.03558 0.04463 = 0.02689 0.01356 0.00308 0.00034 O14 6 0.195269 0.443637 0.444627 11.00000 0.04721 0.05822 = 0.03238 0.01040 0.00823 0.00726 O15 6 0.206816 0.671315 0.682214 11.00000 0.03701 0.02724 = 0.03058 0.01525 0.00176 0.00034 O16 6 0.191261 0.796748 0.766446 11.00000 0.04429 0.03001 = 0.03481 0.01528 0.00195 0.00726 AFIX 6 O17 6 0.405896 0.818871 1.026762 11.00000 0.02819 0.02675 = 0.03253 0.00755 0.00226 0.00505 H17A 2 0.429107 0.828231 1.068131 11.00000 -1.50000 H17B 2 0.437455 0.789572 1.010080 11.00000 -1.50000 AFIX 6 O18 6 0.033780 0.590630 0.570836 11.00000 0.03465 0.03172 = 0.03035 0.00771 -0.00296 -0.00184 H18A 2 -0.012564 0.563238 0.539782 11.00000 -1.50000 H18B 2 0.016531 0.631809 0.586620 11.00000 -1.50000 AFIX 0 N1 4 0.361814 0.939862 0.966438 11.00000 0.02421 0.02288 = 0.04001 0.01029 0.00275 0.00486 N2 4 0.033923 0.700803 0.772587 11.00000 0.03524 0.02832 = 0.03186 0.01192 0.00163 0.00431 N3 4 0.303125 0.601736 0.860028 11.00000 0.02642 0.02490 = 0.02452 0.01062 0.00431 0.00386 N4 4 0.222576 0.607030 0.573035 11.00000 0.03711 0.03466 = 0.01942 0.00836 0.00325 -0.00075 N5 4 0.117232 0.595951 0.831518 11.00000 0.02574 0.03055 = 0.03455 0.01460 0.00598 0.00392 C1 1 0.361808 1.006137 1.072539 11.00000 0.03039 0.03051 = 0.04252 0.00410 0.00325 0.00209 C2 1 0.375856 1.006607 1.012202 11.00000 0.02725 0.02500 = 0.04122 0.00773 -0.00191 0.00376 C3 1 0.406270 1.067307 1.002747 11.00000 0.03261 0.02018 = 0.04867 0.00377 0.00525 0.00311 AFIX 43 H3 2 0.413060 1.114741 1.033652 11.00000 -1.20000 AFIX 0 C4 1 0.426611 1.058917 0.948691 11.00000 0.03135 0.01970 = 0.06318 0.01729 -0.00073 -0.00256 AFIX 43 H4 2 0.446261 1.100552 0.941380 11.00000 -1.20000 AFIX 0 C5 1 0.418331 0.988848 0.904350 11.00000 0.03210 0.03703 = 0.04631 0.02047 0.01073 0.00204 AFIX 43 H5 2 0.435396 0.981473 0.867855 11.00000 -1.20000 AFIX 0 C6 1 0.384321 0.930359 0.915420 11.00000 0.02621 0.02486 = 0.04129 0.01181 0.00198 0.00200 C7 1 0.369652 0.850925 0.873781 11.00000 0.02709 0.02542 = 0.02737 0.00980 -0.00498 0.00342 C8 1 0.415310 0.826254 0.833223 11.00000 0.02802 0.02988 = 0.03235 0.01344 0.00159 0.00022 AFIX 43 H8 2 0.453407 0.860743 0.829219 11.00000 -1.20000 AFIX 0 C9 1 0.407545 0.750510 0.796809 11.00000 0.02775 0.03180 = 0.02237 0.01172 -0.00507 0.00394 C10 1 0.466640 0.726847 0.761297 11.00000 0.03438 0.03514 = 0.03210 0.01508 0.00775 0.00556 C11 1 0.440730 0.660844 0.710530 11.00000 0.03219 0.03346 = 0.03228 0.01027 0.00261 0.00000 AFIX 43 H11 2 0.387329 0.631878 0.701511 11.00000 -1.20000 AFIX 0 C12 1 0.490916 0.635292 0.671877 11.00000 0.03735 0.04653 = 0.02802 0.01503 0.00256 -0.00066 C13 1 0.465419 0.568801 0.619065 11.00000 0.05175 0.03852 = 0.03200 0.00491 0.01638 -0.00968 AFIX 43 H13 2 0.411602 0.539685 0.608849 11.00000 -1.20000 AFIX 0 C14 1 0.514653 0.544962 0.582460 11.00000 0.05938 0.04941 = 0.03455 -0.00123 0.01307 -0.01041 AFIX 43 H14 2 0.496083 0.499265 0.547735 11.00000 -1.20000 AFIX 0 C15 1 0.593114 0.587723 0.595787 11.00000 0.06020 0.06117 = 0.03654 0.00322 0.01910 0.00137 AFIX 43 H15 2 0.628299 0.570568 0.570452 11.00000 -1.20000 AFIX 0 C16 1 0.619717 0.654332 0.645219 11.00000 0.04328 0.07133 = 0.04317 0.01021 0.01620 -0.00125 AFIX 43 H16 2 0.671678 0.684047 0.652439 11.00000 -1.20000 AFIX 0 C17 1 0.570499 0.679015 0.685390 11.00000 0.03491 0.05177 = 0.03763 0.01700 0.00667 -0.00016 C18 1 0.597321 0.745229 0.739086 11.00000 0.04136 0.05065 = 0.04479 0.00939 0.00808 -0.00593 AFIX 43 H18 2 0.651568 0.773994 0.749772 11.00000 -1.20000 AFIX 0 C19 1 0.547163 0.768713 0.775838 11.00000 0.03724 0.04754 = 0.03859 0.00569 0.00730 -0.00147 AFIX 43 H19 2 0.566549 0.813591 0.811501 11.00000 -1.20000 AFIX 0 C20 1 0.154336 1.069477 1.007109 11.00000 0.03904 0.03027 = 0.05658 0.01436 0.01513 0.01035 AFIX 43 H20 2 0.211707 1.058598 1.020900 11.00000 -1.20000 AFIX 0 C21 1 0.139178 1.142480 1.033985 11.00000 0.04922 0.03790 = 0.05259 0.01484 0.01468 0.01026 C22 1 0.207732 1.198971 1.080038 11.00000 0.05683 0.02779 = 0.07080 0.00759 0.01362 0.00831 AFIX 43 H22 2 0.265425 1.188882 1.094241 11.00000 -1.20000 AFIX 0 C23 1 0.190152 1.268021 1.103818 11.00000 0.06250 0.02819 = 0.07621 0.00197 0.00542 0.00439 AFIX 43 H23 2 0.235923 1.306408 1.134030 11.00000 -1.20000 AFIX 0 C24 1 0.104707 1.282302 1.083709 11.00000 0.08884 0.04188 = 0.06626 0.00622 0.01192 0.03334 AFIX 43 H24 2 0.093463 1.330492 1.101174 11.00000 -1.20000 AFIX 0 C25 1 0.037958 1.229758 1.040335 11.00000 0.06775 0.03356 = 0.05800 0.01068 0.01203 0.02630 AFIX 43 H25 2 -0.019360 1.241051 1.027727 11.00000 -1.20000 AFIX 0 C26 1 0.053505 1.157646 1.013600 11.00000 0.05049 0.03683 = 0.05007 0.01683 0.01364 0.01685 C27 1 -0.013124 1.099469 0.966883 11.00000 0.03823 0.04698 = 0.04515 0.02334 0.01248 0.02078 AFIX 43 H27 2 -0.071086 1.108907 0.952449 11.00000 -1.20000 AFIX 0 C28 1 0.003739 1.031130 0.942454 11.00000 0.04340 0.03355 = 0.03925 0.01468 0.01265 0.01223 AFIX 43 H28 2 -0.042254 0.993347 0.911515 11.00000 -1.20000 AFIX 0 C29 1 0.089575 1.015555 0.962729 11.00000 0.04082 0.02801 = 0.03759 0.01117 0.01548 0.00864 C30 1 0.112025 0.940963 0.939051 11.00000 0.03534 0.03017 = 0.04262 0.01320 0.01091 0.00491 C31 1 0.054699 0.885493 0.885411 11.00000 0.02997 0.03486 = 0.03860 0.00645 0.00576 0.01487 AFIX 43 H31 2 -0.001274 0.895323 0.864923 11.00000 -1.20000 AFIX 0 C32 1 0.074788 0.815774 0.859783 11.00000 0.03112 0.03134 = 0.03766 0.01405 -0.00035 0.00584 C33 1 0.005204 0.758356 0.805205 11.00000 0.02865 0.03422 = 0.04449 0.01202 -0.00316 0.00682 C34 1 -0.082228 0.761896 0.792625 11.00000 0.03962 0.04774 = 0.05836 -0.00250 -0.00049 0.01747 AFIX 43 H34 2 -0.100765 0.803019 0.817241 11.00000 -1.20000 AFIX 0 C35 1 -0.141535 0.705180 0.744139 11.00000 0.03053 0.06963 = 0.05880 -0.00620 -0.00274 0.01445 AFIX 43 H35 2 -0.201969 0.706916 0.734593 11.00000 -1.20000 AFIX 0 C36 1 -0.114271 0.645481 0.708996 11.00000 0.02539 0.04670 = 0.04714 0.00009 -0.00114 -0.00016 AFIX 43 H36 2 -0.154958 0.606068 0.674668 11.00000 -1.20000 AFIX 0 C37 1 -0.025124 0.644737 0.725396 11.00000 0.02867 0.03145 = 0.03198 0.01338 0.00325 0.00518 C38 1 0.011100 0.583046 0.692981 11.00000 0.03349 0.02933 = 0.03054 0.01286 -0.00065 0.00328 C39 1 -0.039256 0.515365 0.658649 11.00000 0.02606 0.03043 = 0.03127 0.01153 0.00370 0.00368 AFIX 43 H39 2 -0.097678 0.510206 0.657197 11.00000 -1.20000 AFIX 0 C40 1 -0.009542 0.451695 0.624708 11.00000 0.02674 0.03821 = 0.03052 0.01315 -0.00082 -0.00462 C41 1 -0.062411 0.378510 0.598164 11.00000 0.04053 0.03157 = 0.03882 0.01421 0.00514 -0.00089 C42 1 -0.055413 0.326495 0.545224 11.00000 0.03783 0.04073 = 0.03780 0.01671 0.00579 -0.00019 AFIX 43 H42 2 -0.016742 0.338564 0.525958 11.00000 -1.20000 AFIX 0 C43 1 -0.103229 0.256112 0.518441 11.00000 0.04323 0.03812 = 0.03224 0.01536 -0.00446 0.00181 C44 1 -0.098317 0.203110 0.462841 11.00000 0.05685 0.04108 = 0.04579 0.01709 0.00859 -0.00227 AFIX 43 H44 2 -0.060372 0.214705 0.442850 11.00000 -1.20000 AFIX 0 C45 1 -0.146536 0.135992 0.437296 11.00000 0.07507 0.04631 = 0.04089 0.01672 0.00987 -0.00028 AFIX 43 H45 2 -0.142271 0.100993 0.399597 11.00000 -1.20000 AFIX 0 C46 1 -0.201877 0.117869 0.465480 11.00000 0.05449 0.04045 = 0.06190 0.01055 -0.00006 -0.00953 AFIX 43 H46 2 -0.235572 0.070479 0.447123 11.00000 -1.20000 AFIX 0 C47 1 -0.208431 0.166750 0.518669 11.00000 0.04775 0.03982 = 0.06976 0.01890 0.01966 -0.00073 AFIX 43 H47 2 -0.246639 0.152922 0.537522 11.00000 -1.20000 AFIX 0 C48 1 -0.160379 0.238271 0.547718 11.00000 0.03753 0.03826 = 0.05072 0.02237 0.00903 0.00490 C49 1 -0.166362 0.292264 0.602589 11.00000 0.04978 0.04363 = 0.06177 0.02502 0.02644 0.00373 AFIX 43 H49 2 -0.203185 0.280576 0.623345 11.00000 -1.20000 AFIX 0 C50 1 -0.120229 0.361219 0.626629 11.00000 0.05121 0.03739 = 0.04631 0.01916 0.01741 0.00151 AFIX 43 H50 2 -0.127180 0.397468 0.662539 11.00000 -1.20000 AFIX 0 C51 1 0.147512 0.772598 1.116529 11.00000 0.04595 0.03977 = 0.04119 0.01696 0.01638 0.00874 AFIX 43 H51 2 0.131138 0.809268 1.098466 11.00000 -1.20000 AFIX 0 C52 1 0.113015 0.765280 1.162424 11.00000 0.05742 0.04674 = 0.05117 0.01297 0.02775 0.01039 C53 1 0.054412 0.808837 1.181114 11.00000 0.07551 0.07479 = 0.07608 0.03530 0.04928 0.02963 AFIX 43 H53 2 0.037376 0.845286 1.162905 11.00000 -1.20000 AFIX 0 C54 1 0.021031 0.799974 1.225229 11.00000 0.11076 0.09715 = 0.10006 0.05085 0.08183 0.05221 AFIX 43 H54 2 -0.018198 0.830703 1.238001 11.00000 -1.20000 AFIX 0 C55 1 0.044620 0.745314 1.251904 11.00000 0.13903 0.09657 = 0.10761 0.06002 0.09521 0.04865 AFIX 43 H55 2 0.020022 0.738566 1.281748 11.00000 -1.20000 AFIX 0 C56 1 0.102712 0.701951 1.235064 11.00000 0.11102 0.06419 = 0.07019 0.03673 0.05260 0.02785 AFIX 43 H56 2 0.118723 0.665319 1.253246 11.00000 -1.20000 AFIX 0 C57 1 0.138849 0.712129 1.190229 11.00000 0.06970 0.04122 = 0.05254 0.01802 0.02459 0.00393 C58 1 0.199177 0.669288 1.171940 11.00000 0.07186 0.04654 = 0.04538 0.02184 0.02240 0.01404 AFIX 43 H58 2 0.218750 0.634417 1.191543 11.00000 -1.20000 AFIX 0 C59 1 0.229823 0.677115 1.126617 11.00000 0.05380 0.04224 = 0.03860 0.01736 0.01490 0.01261 AFIX 43 H59 2 0.269890 0.647005 1.114429 11.00000 -1.20000 AFIX 0 C60 1 0.203160 0.729478 1.097013 11.00000 0.03888 0.03320 = 0.03405 0.01044 0.01145 0.00802 C61 1 0.233415 0.737788 1.045394 11.00000 0.03091 0.02765 = 0.02968 0.00754 -0.00163 -0.00699 C62 1 0.271697 0.682446 1.013218 11.00000 0.03285 0.02619 = 0.02478 0.00930 0.00749 0.00566 AFIX 43 H62 2 0.292214 0.647527 1.032516 11.00000 -1.20000 AFIX 0 C63 1 0.281272 0.675691 0.955940 11.00000 0.02770 0.01673 = 0.03410 0.00579 0.00307 -0.00280 C64 1 0.317970 0.612805 0.922535 11.00000 0.02605 0.02748 = 0.02695 0.01428 0.00297 0.00252 C65 1 0.367556 0.570640 0.954689 11.00000 0.03488 0.03350 = 0.03343 0.01627 0.00908 0.00495 AFIX 43 H65 2 0.378464 0.580533 0.999305 11.00000 -1.20000 AFIX 0 C66 1 0.399503 0.515406 0.920425 11.00000 0.05251 0.03223 = 0.02830 0.01602 0.00496 0.01697 AFIX 43 H66 2 0.433662 0.486169 0.941018 11.00000 -1.20000 AFIX 0 C67 1 0.382428 0.501851 0.856073 11.00000 0.04278 0.03571 = 0.03691 0.01606 0.01593 0.01297 AFIX 43 H67 2 0.403136 0.462327 0.831444 11.00000 -1.20000 AFIX 0 C68 1 0.334344 0.546625 0.827024 11.00000 0.02682 0.02512 = 0.02974 0.00871 0.00503 0.00071 C69 1 0.307357 0.532066 0.756157 11.00000 0.02864 0.02292 = 0.02752 0.00809 0.00148 -0.00008 C70 1 0.350329 0.485708 0.721791 11.00000 0.03585 0.03977 = 0.03013 0.01859 0.00395 0.00948 AFIX 43 H70 2 0.398983 0.469076 0.745427 11.00000 -1.20000 AFIX 0 C71 1 0.327185 0.461592 0.654680 11.00000 0.03835 0.03730 = 0.03010 0.01487 0.01362 0.00513 C72 1 0.375356 0.407912 0.622156 11.00000 0.04111 0.03546 = 0.03797 0.01309 0.01790 0.00682 C73 1 0.449409 0.387421 0.655869 11.00000 0.04740 0.05058 = 0.03191 0.01532 0.01314 0.01125 AFIX 43 H73 2 0.471445 0.407735 0.701754 11.00000 -1.20000 AFIX 0 C74 1 0.492910 0.337258 0.623919 11.00000 0.05116 0.04530 = 0.04902 0.02042 0.02773 0.01410 C75 1 0.569510 0.317773 0.658334 11.00000 0.05461 0.08592 = 0.07465 0.03580 0.02765 0.02414 AFIX 43 H75 2 0.592990 0.339693 0.704112 11.00000 -1.20000 AFIX 0 C76 1 0.610996 0.267599 0.626926 11.00000 0.05726 0.09474 = 0.08900 0.04213 0.03594 0.03172 AFIX 43 H76 2 0.662144 0.253757 0.650664 11.00000 -1.20000 AFIX 0 C77 1 0.577061 0.236899 0.559299 11.00000 0.10204 0.06603 = 0.07504 0.01765 0.04842 0.02726 AFIX 43 H77 2 0.605721 0.201768 0.537641 11.00000 -1.20000 AFIX 0 C78 1 0.504389 0.255795 0.523670 11.00000 0.06106 0.06040 = 0.05456 0.01828 0.03031 0.01341 AFIX 43 H78 2 0.482892 0.234313 0.477844 11.00000 -1.20000 AFIX 0 C79 1 0.461119 0.307918 0.555734 11.00000 0.05067 0.04574 = 0.05410 0.01800 0.02949 0.01050 C80 1 0.384648 0.328528 0.521653 11.00000 0.06011 0.04516 = 0.03479 0.01035 0.01805 0.00463 AFIX 43 H80 2 0.361826 0.307982 0.475784 11.00000 -1.20000 AFIX 0 C81 1 0.342365 0.377969 0.553682 11.00000 0.04994 0.03883 = 0.03213 0.01031 0.01416 0.00688 AFIX 43 H81 2 0.291300 0.391964 0.530004 11.00000 -1.20000 AFIX 0 C82 1 0.179956 0.488075 0.488411 11.00000 0.03952 0.04998 = 0.01974 0.01587 -0.00106 0.00512 C83 1 0.229385 0.565712 0.517130 11.00000 0.03496 0.05416 = 0.03420 0.02443 0.00096 0.00698 C84 1 0.278015 0.593307 0.488857 11.00000 0.05715 0.06778 = 0.04180 0.02901 0.02148 0.01370 AFIX 43 H84 2 0.285268 0.563226 0.450313 11.00000 -1.20000 AFIX 0 C85 1 0.315609 0.665456 0.518011 11.00000 0.06158 0.07122 = 0.06276 0.04502 0.02287 0.00289 AFIX 43 H85 2 0.349012 0.685732 0.499197 11.00000 -1.20000 AFIX 0 C86 1 0.305579 0.709202 0.574504 11.00000 0.04815 0.05192 = 0.05496 0.03165 0.00511 -0.00245 AFIX 43 H86 2 0.331095 0.759298 0.594480 11.00000 -1.20000 AFIX 0 C87 1 0.257677 0.677946 0.600690 11.00000 0.04076 0.04635 = 0.04030 0.02954 0.00389 0.00226 C88 1 0.239380 0.714421 0.660151 11.00000 0.03296 0.03926 = 0.02726 0.01827 -0.00607 -0.00203 C89 1 0.252043 0.789881 0.687221 11.00000 0.03513 0.02809 = 0.03900 0.02042 -0.00208 -0.00180 AFIX 43 H89 2 0.280322 0.817316 0.670113 11.00000 -1.20000 AFIX 0 C90 1 0.225787 0.827707 0.737903 11.00000 0.04436 0.02851 = 0.04141 0.01867 -0.01577 0.00035 C91 1 0.234042 0.909623 0.759166 11.00000 0.05872 0.02867 = 0.04181 0.01233 -0.02175 -0.00016 C92 1 0.289554 0.950050 0.742756 11.00000 0.09067 0.03598 = 0.07153 0.03146 -0.01089 -0.00739 AFIX 43 H92 2 0.318682 0.924609 0.715094 11.00000 -1.20000 AFIX 0 C93 1 0.303265 1.025607 0.765481 11.00000 0.11501 0.03921 = 0.09079 0.02988 0.00569 -0.00280 AFIX 43 H93 2 0.341664 1.051245 0.753686 11.00000 -1.20000 AFIX 0 C94 1 0.262808 1.062337 0.803766 11.00000 0.10653 0.06063 = 0.09424 0.03343 -0.00134 0.02011 C95 1 0.282109 1.144897 0.826789 11.00000 0.13333 0.06266 = 0.11712 0.02423 0.01512 0.02329 AFIX 43 H95 2 0.322192 1.170947 0.816644 11.00000 -1.20000 AFIX 0 C96 1 0.237756 1.175606 0.861745 11.00000 0.14491 0.06781 = 0.12949 0.02355 0.02842 0.01927 AFIX 43 H96 2 0.247237 1.227541 0.878919 11.00000 -1.20000 AFIX 0 C97 1 0.176650 1.139326 0.876796 11.00000 0.15173 0.06198 = 0.12434 0.02997 0.02877 0.02559 AFIX 43 H97 2 0.146928 1.167210 0.902854 11.00000 -1.20000 AFIX 0 C98 1 0.158417 1.062145 0.853977 11.00000 0.12385 0.06488 = 0.10955 0.02441 0.02034 0.02832 AFIX 43 H98 2 0.115126 1.037791 0.862621 11.00000 -1.20000 AFIX 0 C99 1 0.203938 1.024709 0.819963 11.00000 0.09279 0.06970 = 0.08405 0.03088 -0.00298 0.03038 C100 1 0.192461 0.945578 0.797676 11.00000 0.07633 0.03645 = 0.06259 0.00934 -0.01576 0.01292 AFIX 43 H100 2 0.155700 0.919397 0.810296 11.00000 -1.20000 AFIX 0 C101 1 0.107846 0.522681 0.802592 11.00000 0.03934 0.02776 = 0.03123 0.01394 0.00807 0.00555 AFIX 43 H101 2 0.132667 0.503919 0.770210 11.00000 -1.20000 AFIX 0 C102 1 0.063913 0.474148 0.818031 11.00000 0.04495 0.02628 = 0.05305 0.01639 0.01320 0.00639 AFIX 43 H102 2 0.057752 0.422981 0.796132 11.00000 -1.20000 AFIX 0 C103 1 0.029250 0.500473 0.865265 11.00000 0.04803 0.04222 = 0.07142 0.03054 0.02546 0.00373 AFIX 43 H103 2 -0.000680 0.467771 0.877003 11.00000 -1.20000 AFIX 0 C104 1 0.038050 0.574434 0.895531 11.00000 0.04941 0.04556 = 0.04612 0.02056 0.02262 0.01257 AFIX 43 H104 2 0.014228 0.593982 0.928390 11.00000 -1.20000 AFIX 0 C105 1 0.082115 0.619699 0.877281 11.00000 0.02811 0.03228 = 0.04868 0.01947 0.00722 0.00462 AFIX 43 H105 2 0.088001 0.670991 0.898454 11.00000 -1.20000 AFIX 0 O19 6 0.467450 0.586009 1.190437 11.00000 0.07372 0.13237 = 0.03470 0.03991 0.02067 0.03876 O20 6 0.366268 0.558680 1.096674 11.00000 0.05782 0.06537 = 0.04847 0.02263 0.00818 0.01648 O21 6 0.492077 0.614808 1.114978 11.00000 0.06570 0.05617 = 0.06055 0.02906 0.02524 0.01951 N6 4 0.441050 0.585512 1.133948 11.00000 0.05253 0.05632 = 0.04338 0.02488 0.01738 0.02968 N1S 4 0.512675 0.723766 0.990396 11.00000 0.03314 0.04578 = 0.04727 0.01477 0.00648 0.01084 C1S 1 0.514238 0.709874 0.932608 11.00000 0.07052 0.06471 = 0.05360 0.03353 0.01172 0.02381 AFIX 43 H1S 2 0.479938 0.734426 0.906758 11.00000 -1.20000 AFIX 0 C2S 1 0.562191 0.662155 0.906903 11.00000 0.10108 0.11361 = 0.04707 0.02920 0.02823 0.05195 AFIX 43 H2S 2 0.561356 0.654119 0.864350 11.00000 -1.20000 AFIX 0 C3S 1 0.611444 0.626029 0.943003 11.00000 0.09386 0.07859 = 0.09894 0.02742 0.05364 0.05336 AFIX 43 H3S 2 0.645448 0.592406 0.926076 11.00000 -1.20000 AFIX 0 C4S 1 0.611010 0.638950 1.003425 11.00000 0.07329 0.09849 = 0.10483 0.06969 0.04512 0.05047 AFIX 43 H4S 2 0.644105 0.614329 1.029749 11.00000 -1.20000 AFIX 0 C5S 1 0.560636 0.689394 1.025916 11.00000 0.05711 0.10658 = 0.06047 0.04415 0.02360 0.03084 AFIX 43 H5S 2 0.560802 0.699478 1.068575 11.00000 -1.20000 AFIX 66 PART 1 N2S 4 0.441495 0.838043 1.153817 -21.00000 0.08221 0.06637 = 0.03734 0.01764 0.01180 0.02895 C6S 1 0.459326 0.775141 1.167775 -21.00000 0.06809 0.07230 = 0.05388 0.02660 0.00962 0.01653 AFIX 43 H6SA 2 0.483763 0.739556 1.142471 -21.00000 -1.20000 AFIX 65 C7S 1 0.441403 0.764307 1.218756 -21.00000 0.08053 0.05272 = 0.04388 0.01217 0.00652 0.00386 AFIX 43 H7SA 2 0.453590 0.721316 1.228295 -21.00000 -1.20000 AFIX 65 C8S 1 0.405648 0.816374 1.255779 -21.00000 0.11388 0.07559 = 0.06006 0.02772 0.02823 0.02934 AFIX 43 H8SA 2 0.393399 0.808969 1.290622 -21.00000 -1.20000 AFIX 65 C9S 1 0.387817 0.879276 1.241822 -21.00000 0.14571 0.07911 = 0.05370 0.02342 0.03735 0.04633 AFIX 43 H9SA 2 0.363380 0.914861 1.267126 -21.00000 -1.20000 AFIX 65 C10S 1 0.405739 0.890111 1.190841 -21.00000 0.12851 0.06547 = 0.05332 0.01971 0.03147 0.03685 AFIX 43 H10A 2 0.393552 0.933101 1.181302 -21.00000 -1.20000 AFIX 66 PART 2 N12S 4 0.438531 0.845536 1.152032 21.00000 0.08417 0.07178 = 0.05321 0.01592 0.01356 0.04181 C56S 1 0.452762 0.784791 1.170242 21.00000 0.05906 0.06897 = 0.05724 0.01174 0.00537 0.05688 AFIX 43 H56A 2 0.448495 0.738393 1.138659 21.00000 -1.20000 AFIX 65 C57S 1 0.473236 0.791932 1.234664 21.00000 0.10803 0.08945 = 0.06846 0.03063 0.01078 0.02507 AFIX 43 H57A 2 0.482962 0.750415 1.247110 21.00000 -1.20000 AFIX 65 C58S 1 0.479479 0.859819 1.280876 21.00000 0.12700 0.10769 = 0.06099 0.01368 0.02476 0.01379 AFIX 43 H58A 2 0.493472 0.864699 1.324906 21.00000 -1.20000 AFIX 65 C59S 1 0.465248 0.920565 1.262666 21.00000 0.13393 0.09503 = 0.06770 0.00360 0.03148 0.03093 AFIX 43 H59A 2 0.469515 0.966962 1.294250 21.00000 -1.20000 AFIX 65 C60S 1 0.444775 0.913424 1.198245 21.00000 0.09818 0.07416 = 0.07234 0.00714 0.03487 0.04132 AFIX 43 H60A 2 0.435049 0.954942 1.185799 21.00000 -1.20000 AFIX 0 PART 0 N3S 4 -0.034492 0.716191 0.607940 11.00000 0.04455 0.03694 = 0.04654 0.01801 0.00201 0.00099 C11S 1 -0.103113 0.712938 0.557410 11.00000 0.05295 0.04083 = 0.05837 0.01781 -0.00606 0.00246 AFIX 43 H11S 2 -0.129864 0.666491 0.525114 11.00000 -1.20000 AFIX 0 C12S 1 -0.137318 0.774133 0.549740 11.00000 0.06649 0.05976 = 0.06141 0.02507 -0.00427 0.01347 AFIX 43 H12S 2 -0.185552 0.769760 0.512292 11.00000 -1.20000 AFIX 0 C13S 1 -0.101004 0.840947 0.596592 11.00000 0.07329 0.04091 = 0.08028 0.01948 0.00914 0.01643 AFIX 43 H13S 2 -0.123733 0.883706 0.592364 11.00000 -1.20000 AFIX 0 C14S 1 -0.031358 0.845390 0.649742 11.00000 0.06381 0.04697 = 0.05700 0.01641 0.02209 0.00719 AFIX 43 H14S 2 -0.004714 0.891093 0.683252 11.00000 -1.20000 AFIX 0 C15S 1 -0.000586 0.780917 0.653332 11.00000 0.05264 0.05664 = 0.03452 0.02094 0.00957 0.00186 AFIX 43 H15S 2 0.047346 0.783761 0.690444 11.00000 -1.20000 AFIX 66 PART 1 N4S 4 0.588490 0.919019 0.662422 31.00000 0.09406 0.11850 = 0.14151 0.00124 -0.01690 -0.00724 C16S 1 0.524354 0.917165 0.605824 31.00000 0.05958 0.09121 = 0.12307 0.00162 0.02295 0.01564 AFIX 43 H16A 2 0.539956 0.920710 0.570955 31.00000 -1.20000 AFIX 65 C17S 1 0.437391 0.910126 0.600244 31.00000 0.05736 0.09902 = 0.09068 0.02329 0.01725 0.00794 AFIX 43 H17C 2 0.393557 0.908859 0.561561 31.00000 -1.20000 AFIX 65 C18S 1 0.414562 0.904940 0.651262 31.00000 0.06731 0.12137 = 0.11446 0.08656 0.01235 0.00846 AFIX 43 H18C 2 0.355126 0.900129 0.647448 31.00000 -1.20000 AFIX 65 C19S 1 0.478697 0.906794 0.707861 31.00000 0.11996 0.12713 = 0.12335 0.08439 -0.01751 0.00146 AFIX 43 H19A 2 0.463095 0.903249 0.742730 31.00000 -1.20000 AFIX 65 C20S 1 0.565661 0.913833 0.713441 31.00000 0.11075 0.09392 = 0.14842 0.05340 -0.03847 -0.00044 AFIX 43 H20A 2 0.609494 0.915100 0.752124 31.00000 -1.20000 AFIX 66 PART 2 N14S 4 0.581544 0.910859 0.623441 -31.00000 0.07522 0.09972 = 0.12267 0.02583 -0.00204 0.01790 C66S 1 0.512979 0.947393 0.603791 -31.00000 0.05967 0.09122 = 0.13466 0.03188 0.00742 0.00953 AFIX 43 H66A 2 0.518173 0.980191 0.582298 -31.00000 -1.20000 AFIX 65 C67S 1 0.436817 0.935939 0.615588 -31.00000 0.05679 0.08917 = 0.10079 0.03827 -0.00799 0.00203 AFIX 43 H67A 2 0.389956 0.960909 0.602158 -31.00000 -1.20000 AFIX 65 C68S 1 0.429218 0.887951 0.647035 -31.00000 0.09424 0.09340 = 0.11201 0.04713 0.00266 0.01121 AFIX 43 H68A 2 0.377164 0.880123 0.655098 -31.00000 -1.20000 AFIX 65 C69S 1 0.497782 0.851416 0.666686 -31.00000 0.10090 0.11597 = 0.12877 0.05951 -0.01088 0.01570 AFIX 43 H69A 2 0.492588 0.818618 0.688179 -31.00000 -1.20000 AFIX 65 C70S 1 0.573945 0.862869 0.654889 -31.00000 0.09579 0.11253 = 0.12987 0.03873 -0.01197 0.00846 AFIX 43 H70A 2 0.620805 0.837899 0.668319 -31.00000 -1.20000 AFIX 0 PART 0 N5S 4 0.799025 0.887810 0.789383 11.00000 0.11604 0.11957 = 0.16748 0.09288 0.10089 0.07052 C21S 1 0.833509 0.905577 0.750041 11.00000 0.10373 0.10941 = 0.13750 0.07322 0.08111 0.05895 AFIX 43 H21S 2 0.854159 0.868338 0.723041 11.00000 -1.20000 AFIX 0 C22S 1 0.772371 0.940883 0.825545 11.00000 0.07034 0.14518 = 0.09261 0.07380 0.04514 0.07006 AFIX 43 H22S 2 0.748100 0.930351 0.854181 11.00000 -1.20000 AFIX 0 C23S 1 0.776580 1.009552 0.825455 11.00000 0.06087 0.11056 = 0.06237 0.01105 0.01679 0.01726 AFIX 43 H23S 2 0.756755 1.045872 0.853859 11.00000 -1.20000 AFIX 0 C24S 1 0.809351 1.026606 0.784499 11.00000 0.10222 0.07200 = 0.10387 0.01251 0.04712 0.00022 AFIX 43 H24S 2 0.810705 1.074165 0.782102 11.00000 -1.20000 AFIX 0 C25S 1 0.840598 0.972544 0.746505 11.00000 0.08560 0.09072 = 0.08506 0.03488 0.04485 0.01872 AFIX 43 H25S 2 0.866552 0.982404 0.718460 11.00000 -1.20000 AFIX 0 N6S 4 0.653873 0.507796 0.752695 11.00000 0.05999 0.14028 = 0.20782 0.02001 0.02492 -0.00725 C26S 1 0.686840 0.493076 0.700828 11.00000 0.08606 0.14429 = 0.14317 0.08536 -0.01855 -0.03052 AFIX 43 H26S 2 0.645069 0.479835 0.658469 11.00000 -1.20000 AFIX 0 C27S 1 0.765743 0.495894 0.705633 11.00000 0.07734 0.12731 = 0.06471 0.05471 -0.01203 -0.04907 AFIX 43 H27S 2 0.783280 0.486108 0.669129 11.00000 -1.20000 AFIX 0 C28S 1 0.820512 0.512892 0.763245 11.00000 0.06682 0.07557 = 0.05740 0.02711 0.01020 -0.00718 AFIX 43 H28S 2 0.880109 0.521513 0.768256 11.00000 -1.20000 AFIX 0 C29S 1 0.804160 0.519868 0.816437 11.00000 0.06632 0.05667 = 0.05621 0.01447 0.02606 0.00882 AFIX 43 H29S 2 0.849847 0.527645 0.856210 11.00000 -1.20000 AFIX 0 C30S 1 0.719567 0.515523 0.812256 11.00000 0.09060 0.07043 = 0.12528 -0.00352 0.06468 -0.01661 AFIX 43 H30S 2 0.704618 0.517637 0.848797 11.00000 -1.20000 AFIX 0 N7S 4 0.198261 0.459304 0.976655 11.00000 0.07321 0.12948 = 0.09721 0.04608 0.00838 -0.00877 C31S 1 0.174390 0.391645 0.927660 11.00000 0.06680 0.14339 = 0.07421 0.01602 0.00918 0.04848 AFIX 43 H31S 2 0.206371 0.377361 0.899442 11.00000 -1.20000 AFIX 0 C32S 1 0.106863 0.347285 0.920584 11.00000 0.16151 0.07487 = 0.09401 0.01575 0.00951 0.00707 AFIX 43 H32S 2 0.089122 0.300088 0.887873 11.00000 -1.20000 AFIX 0 C33S 1 0.062920 0.372362 0.962806 11.00000 0.19042 0.15362 = 0.06990 0.02292 0.02693 -0.10308 AFIX 43 H33S 2 0.011063 0.342557 0.955651 11.00000 -1.20000 AFIX 0 C34S 1 0.086241 0.431215 1.009621 11.00000 0.14776 0.22475 = 0.05176 -0.03016 0.04594 -0.10623 AFIX 43 H34S 2 0.056617 0.442839 1.039597 11.00000 -1.20000 AFIX 0 C35S 1 0.152271 0.476742 1.016773 11.00000 0.09854 0.12473 = 0.06481 -0.03009 0.01547 -0.03781 AFIX 43 H35S 2 0.168233 0.522960 1.050813 11.00000 -1.20000 AFIX 0 N8S 4 0.830986 -0.319053 0.340194 11.00000 0.12019 0.10399 = 0.15872 0.06494 0.01905 0.01493 C36S 1 0.854848 -0.339064 0.288632 11.00000 0.08134 0.07576 = 0.16112 0.02391 0.01933 0.03298 AFIX 43 H36S 2 0.910000 -0.354057 0.292049 11.00000 -1.20000 AFIX 0 C37S 1 0.805125 -0.338276 0.235633 11.00000 0.10438 0.07983 = 0.12565 0.00451 0.04404 0.03225 AFIX 43 H37S 2 0.824830 -0.351628 0.200040 11.00000 -1.20000 AFIX 0 C38S 1 0.725473 -0.319588 0.226366 11.00000 0.10557 0.06319 = 0.11305 0.01854 0.00611 0.01431 AFIX 43 H38S 2 0.689601 -0.320223 0.185136 11.00000 -1.20000 AFIX 0 C39S 1 0.697065 -0.299636 0.277463 11.00000 0.05855 0.07485 = 0.16036 0.03702 0.03322 0.01602 AFIX 43 H39S 2 0.640002 -0.288172 0.271797 11.00000 -1.20000 AFIX 0 C40S 1 0.751753 -0.296278 0.337187 11.00000 0.10796 0.08491 = 0.14419 0.05878 0.05107 -0.01231 AFIX 43 H40S 2 0.735817 -0.279163 0.374456 11.00000 -1.20000 AFIX 0 N9S 4 0.666960 -0.158342 0.443884 11.00000 0.13104 0.21345 = 0.28286 0.17611 0.01340 -0.01299 C41S 1 0.748581 -0.129241 0.458827 11.00000 0.12413 0.19083 = 0.27849 0.17649 0.02191 0.00586 AFIX 43 H41S 2 0.793186 -0.136487 0.493084 11.00000 -1.20000 AFIX 0 C42S 1 0.768843 -0.091160 0.427762 11.00000 0.13499 0.18039 = 0.27204 0.16631 0.03441 0.01457 AFIX 43 H42S 2 0.827411 -0.068935 0.440889 11.00000 -1.20000 AFIX 0 C43S 1 0.710377 -0.083104 0.379228 11.00000 0.13195 0.19229 = 0.25857 0.16295 0.02769 -0.00956 AFIX 43 H43S 2 0.726802 -0.056235 0.356225 11.00000 -1.20000 AFIX 0 C44S 1 0.624137 -0.112937 0.360098 11.00000 0.13553 0.20054 = 0.27039 0.16391 0.02789 -0.01918 AFIX 43 H44S 2 0.580962 -0.107826 0.323929 11.00000 -1.20000 AFIX 0 C45S 1 0.603304 -0.150571 0.395840 11.00000 0.12383 0.20124 = 0.28088 0.17739 0.02068 -0.01140 AFIX 43 H45S 2 0.544707 -0.170311 0.386063 11.00000 -1.20000 AFIX 66 PART 1 N10S 4 0.971460 0.022306 0.631839 41.00000 0.10511 0.10174 = 0.12684 0.05635 0.01808 0.02367 C46S 1 0.940434 0.066069 0.595639 41.00000 0.10409 0.10953 = 0.12650 0.05897 0.01479 0.02697 AFIX 43 H46A 2 0.880796 0.057235 0.569143 41.00000 -1.20000 AFIX 65 C47S 1 0.996667 0.122758 0.598208 41.00000 0.10397 0.11031 = 0.12023 0.06250 0.02235 0.03472 AFIX 43 H47A 2 0.975462 0.152667 0.573467 41.00000 -1.20000 AFIX 65 C48S 1 1.083926 0.135684 0.636976 41.00000 0.10272 0.10666 = 0.12140 0.06728 0.02493 0.03094 AFIX 43 H48A 2 1.122359 0.174428 0.638732 41.00000 -1.20000 AFIX 65 C49S 1 1.114953 0.091922 0.673176 41.00000 0.10013 0.10117 = 0.12444 0.06638 0.02699 0.03246 AFIX 43 H40A 2 1.174591 0.100757 0.699673 41.00000 -1.20000 AFIX 65 C50S 1 1.058721 0.035233 0.670608 41.00000 0.10260 0.09271 = 0.12694 0.05996 0.02221 0.02854 AFIX 43 H50A 2 1.079926 0.005324 0.695349 41.00000 -1.20000 AFIX 66 PART 2 N20S 4 0.993336 -0.004567 0.565600 -41.00000 0.10673 0.11035 = 0.12624 0.06130 0.02658 0.01788 C96S 1 0.989353 0.053939 0.543869 -41.00000 0.10409 0.11037 = 0.12573 0.06270 0.01678 0.03056 AFIX 43 H96A 2 0.959380 0.046175 0.499558 -41.00000 -1.20000 AFIX 65 C97S 1 1.029226 0.123807 0.586973 -41.00000 0.09943 0.10733 = 0.12280 0.06584 0.01708 0.03341 AFIX 43 H97A 2 1.026504 0.163794 0.572121 -41.00000 -1.20000 AFIX 65 C98S 1 1.073082 0.135169 0.651808 -41.00000 0.09954 0.10334 = 0.11768 0.06444 0.03103 0.03236 AFIX 43 H98A 2 1.100334 0.182920 0.681268 -41.00000 -1.20000 AFIX 65 C99S 1 1.077065 0.076662 0.673540 -41.00000 0.09810 0.09944 = 0.12274 0.06399 0.02443 0.03526 AFIX 43 H99A 2 1.107038 0.084428 0.717852 -41.00000 -1.20000 AFIX 65 C200 1 1.037192 0.006794 0.630437 -41.00000 0.10077 0.10159 = 0.12720 0.06243 0.02635 0.02902 AFIX 43 H20F 2 1.039915 -0.033192 0.645289 -41.00000 -1.20000 AFIX 0 PART 0 N11S 4 0.326791 0.890844 0.375997 11.00000 0.28740 0.22005 = 0.20258 0.10442 0.06811 0.02764 C61S 1 0.371716 0.942495 0.433089 11.00000 0.28049 0.20968 = 0.20261 0.10530 0.07104 0.02691 AFIX 43 H61A 2 0.432065 0.942402 0.452681 11.00000 -1.20000 AFIX 0 C62S 1 0.330781 0.997917 0.465299 11.00000 0.27567 0.20843 = 0.20325 0.11171 0.06907 0.02932 AFIX 43 H62A 2 0.356971 1.035787 0.506228 11.00000 -1.20000 AFIX 0 C63S 1 0.242700 0.984474 0.423250 11.00000 0.28405 0.19736 = 0.19552 0.11655 0.06137 0.02983 AFIX 43 H63A 2 0.210920 1.021383 0.438499 11.00000 -1.20000 AFIX 0 C64S 1 0.191415 0.930161 0.364903 11.00000 0.29140 0.20244 = 0.19490 0.11423 0.06281 0.02980 AFIX 43 H64A 2 0.130255 0.925571 0.344700 11.00000 -1.20000 AFIX 0 C65S 1 0.249641 0.879770 0.339205 11.00000 0.28953 0.20505 = 0.19401 0.11493 0.06832 0.02548 AFIX 43 H65A 2 0.228634 0.842232 0.297769 11.00000 -1.20000 AFIX 0 HKLF 4 REM md103_1_a.res in P-1 REM wR2 = 0.1499, GooF = S = 1.026, Restrained GooF = 1.012 for all data REM R1 = 0.0558 for 16335 Fo > 4sig(Fo) and 0.0833 for all 22606 data REM 1909 parameters refined using 1019 restraints END WGHT 0.0491 30.8158 REM Highest difference peak 1.555, deepest hole -2.466, 1-sigma level 0.134 Q1 1 0.2166 0.8319 0.9323 11.00000 0.05 1.55 Q2 1 0.1560 0.6786 0.7630 11.00000 0.05 1.54 Q3 1 0.2614 0.7008 0.8431 11.00000 0.05 1.42 Q4 1 0.1053 0.5397 0.5870 11.00000 0.05 1.41 Q5 1 0.0589 0.5437 0.5996 11.00000 0.05 1.37 Q6 1 0.2063 0.5563 0.6614 11.00000 0.05 1.32 Q7 1 0.3257 0.8522 1.0115 11.00000 0.05 1.31 Q8 1 0.1973 0.5433 0.5994 11.00000 0.05 1.27 Q9 1 0.1630 0.6540 0.8107 11.00000 0.05 1.27 Q10 1 0.3175 0.8854 0.9746 11.00000 0.05 1.27 ; _shelx_res_checksum 43083 _shelx_hkl_file ; -2 0 0 3366.06 318.17 -2 0 0 3280.97 299.57 2 0 0 2574.14 298.87 -3 0 0 1533.65 158.58 -3 0 0 1484.95 150.98 3 0 0 1511.75 150.88 3 0 0 1552.34 141.19 -4 0 0 132.59 21.60 4 0 0 130.09 15.90 4 0 0 110.69 17.90 -5 0 0 1490.95 156.18 5 0 0 1559.24 162.38 5 0 0 1581.94 146.09 -6 0 0 74.19 18.20 6 0 0 78.49 16.40 6 0 0 64.79 12.20 -7 0 0 158.98 28.20 7 0 0 128.69 24.30 7 0 0 171.38 21.70 -8 0 0 45.20 15.90 8 0 0 8.60 12.10 8 0 0 26.70 10.40 -9 0 0 262.37 42.80 9 0 0 289.27 33.90 9 0 0 244.48 29.70 9 0 0 257.17 39.30 -10 0 0 30.60 16.30 10 0 0 21.70 13.90 10 0 0 28.80 10.90 -11 0 0 20.30 15.70 11 0 0 7.00 9.30 11 0 0 40.80 17.20 -12 0 0 44.50 21.80 12 0 0 26.40 12.60 12 0 0 35.70 19.60 -13 0 0 -16.00 16.20 13 0 0 35.20 18.50 13 0 0 -6.10 11.90 -14 0 0 246.98 50.59 14 0 0 205.38 42.00 14 0 0 311.57 43.20 -15 0 0 79.19 32.20 15 0 0 88.09 21.70 15 0 0 18.40 19.60 -16 0 0 212.68 49.80 16 0 0 199.18 41.70 17 0 0 186.78 40.20 18 0 0 60.49 28.00 18 -1 0 47.00 25.60 17 -1 0 74.29 28.30 16 -1 0 17.30 16.10 16 -1 0 6.50 19.30 -16 1 0 10.70 24.00 15 -1 0 8.30 22.30 15 -1 0 44.70 18.00 -15 1 0 52.89 27.80 14 -1 0 43.30 18.30 14 -1 0 44.50 21.70 -14 1 0 46.40 25.70 13 -1 0 -9.00 10.10 13 -1 0 38.70 18.80 -13 1 0 -12.30 15.50 12 -1 0 -9.10 13.00 12 -1 0 60.29 16.30 -12 1 0 33.00 19.00 11 -1 0 24.60 17.40 11 -1 0 44.50 13.80 -11 1 0 38.20 18.60 10 -1 0 122.19 26.30 10 -1 0 133.19 23.40 -10 1 0 137.09 30.10 9 -1 0 0.20 11.10 9 -1 0 20.70 8.70 -9 1 0 -2.90 10.80 8 -1 0 10.60 8.20 8 -1 0 -2.00 9.70 7 -1 0 35.60 10.70 7 -1 0 44.80 15.60 -7 1 0 73.79 19.20 6 -1 0 1142.99 121.89 6 -1 0 1237.78 111.29 -6 1 0 1055.09 117.99 5 -1 0 466.35 48.90 5 -1 0 520.05 52.69 -5 1 0 410.46 52.29 4 -1 0 879.51 83.59 4 -1 0 895.31 92.99 -4 1 0 840.72 89.29 3 -1 0 5397.76 528.35 3 -1 0 5828.72 496.95 -3 1 0 5120.59 528.35 -2 1 0 123.99 11.60 -2 1 0 95.29 11.40 -2 1 0 119.79 13.80 -2 1 0 117.69 13.60 0 -1 0 0.20 0.50 0 -1 0 -0.30 0.40 0 1 0 -0.10 0.30 0 1 0 -0.10 0.30 -2 -1 0 10.70 5.60 -2 -1 0 23.10 4.20 2 1 0 20.80 7.40 -3 -1 0 111.89 13.00 -3 -1 0 106.39 18.00 3 1 0 89.69 14.30 -4 -1 0 31.70 12.90 4 1 0 44.70 8.10 4 1 0 46.40 10.60 -5 -1 0 1065.39 112.59 5 1 0 1022.50 103.49 5 1 0 1126.29 114.29 -6 -1 0 574.04 64.99 6 1 0 570.14 62.09 6 1 0 553.54 58.89 -7 -1 0 46.40 16.10 7 1 0 20.30 6.50 7 1 0 28.50 9.20 7 1 0 44.40 14.80 -8 -1 0 56.19 18.10 8 1 0 47.40 11.50 8 1 0 36.70 8.60 8 1 0 20.90 13.60 -9 -1 0 22.20 14.90 9 1 0 29.50 13.10 9 1 0 -2.30 6.90 9 1 0 6.90 6.60 -10 -1 0 71.59 23.50 10 1 0 23.50 15.80 10 1 0 78.89 16.10 -11 -1 0 342.67 54.29 11 1 0 242.58 42.50 11 1 0 307.97 38.60 -12 -1 0 -3.90 17.60 12 1 0 17.90 12.00 12 1 0 20.10 16.40 -13 -1 0 611.94 80.89 13 1 0 419.56 65.59 13 1 0 528.85 62.89 -14 -1 0 32.80 27.00 14 1 0 106.39 22.30 14 1 0 41.50 20.50 -15 -1 0 255.57 54.79 15 1 0 289.17 48.00 -16 -1 0 168.18 45.40 16 1 0 166.18 37.30 -17 -1 0 -33.50 24.70 17 1 0 -26.00 17.10 18 -2 0 30.90 25.90 17 -2 0 3.20 17.00 17 -2 0 -18.90 16.60 16 -2 0 19.90 23.40 16 -2 0 -8.60 12.90 15 -2 0 26.10 19.30 15 -2 0 13.70 15.00 -15 2 0 28.50 21.80 14 -2 0 53.29 19.40 14 -2 0 26.80 19.20 -14 2 0 69.59 27.30 13 -2 0 150.38 27.90 13 -2 0 97.49 28.90 -13 2 0 144.29 33.50 12 -2 0 12.90 11.20 12 -2 0 10.20 15.10 -12 2 0 13.80 19.00 11 -2 0 0.40 8.60 11 -2 0 -4.50 10.50 -11 2 0 14.30 15.30 10 -2 0 7.70 12.30 10 -2 0 -2.60 7.30 -10 2 0 -15.00 10.80 9 -2 0 153.38 18.60 9 -2 0 151.08 28.90 9 -2 0 181.48 27.10 -9 2 0 220.18 34.90 8 -2 0 249.18 35.10 8 -2 0 212.58 28.50 8 -2 0 205.18 22.90 -8 2 0 208.98 34.70 7 -2 0 557.94 57.79 7 -2 0 609.84 65.49 7 -2 0 558.34 61.49 -7 2 0 638.84 66.29 6 -2 0 1777.12 187.38 6 -2 0 1725.43 171.78 6 -2 0 1854.21 168.08 -6 2 0 1793.12 178.68 5 -2 0 8.40 8.40 5 -2 0 10.60 3.80 5 -2 0 23.20 7.60 -5 2 0 15.40 9.10 4 -2 0 2628.74 221.08 4 -2 0 2172.78 229.88 4 -2 0 2503.25 249.18 -4 2 0 2309.77 234.48 3 -2 0 93.29 13.00 3 -2 0 73.49 9.80 3 -2 0 105.99 12.20 3 -2 0 115.09 14.20 -3 2 0 74.29 12.90 -3 2 0 88.79 9.90 2 -2 0 1577.54 133.79 -2 2 0 1353.16 150.78 -2 2 0 1464.45 139.59 -2 2 0 1414.46 140.99 0 -2 0 0.20 1.40 0 -2 0 0.20 2.90 0 -2 0 -0.90 0.70 0 2 0 2.70 2.80 0 2 0 -0.40 1.00 0 2 0 0.90 0.80 0 2 0 -0.40 1.00 -1 -2 0 1.20 3.00 1 2 0 -8.60 3.50 1 2 0 -1.00 0.90 2 2 0 682.93 63.39 -3 -2 0 750.72 71.79 -3 -2 0 568.34 71.29 3 2 0 688.93 71.59 3 2 0 689.93 70.19 3 2 0 608.64 64.29 -4 -2 0 815.72 84.99 -4 -2 0 804.62 84.09 4 2 0 825.22 84.09 4 2 0 724.33 75.89 -5 -2 0 245.98 35.30 5 2 0 224.98 25.10 5 2 0 176.78 26.70 -6 -2 0 259.77 37.80 6 2 0 239.08 27.60 6 2 0 224.58 24.10 6 2 0 215.08 23.50 6 2 0 292.87 32.90 -7 -2 0 77.79 21.40 7 2 0 42.60 13.60 7 2 0 30.10 8.00 7 2 0 34.20 9.40 -8 -2 0 395.26 55.29 8 2 0 354.16 41.10 8 2 0 333.37 35.80 8 2 0 357.76 41.70 -9 -2 0 186.88 37.30 9 2 0 194.98 26.50 9 2 0 233.28 33.30 -10 -2 0 1247.28 134.09 10 2 0 1171.08 131.19 10 2 0 1272.97 122.09 -11 -2 0 6.60 16.10 11 2 0 -4.80 11.20 11 2 0 1.30 9.10 -12 -2 0 959.40 110.89 12 2 0 880.31 98.29 12 2 0 969.90 104.99 -13 -2 0 169.88 41.90 13 2 0 226.68 34.00 13 2 0 169.78 34.50 -14 -2 0 259.77 54.69 14 2 0 335.77 50.09 -15 -2 0 118.79 39.20 15 2 0 278.77 43.20 -16 -2 0 13.60 26.70 16 2 0 -12.70 16.30 -17 -2 0 34.40 31.20 17 2 0 6.90 19.40 18 -3 0 -10.30 21.50 18 -3 0 17.30 17.70 17 -3 0 -3.50 18.60 17 -3 0 19.40 18.20 16 -3 0 98.49 29.60 16 -3 0 65.69 20.90 15 -3 0 57.99 21.00 15 -3 0 35.00 19.10 14 -3 0 39.10 20.70 14 -3 0 75.79 21.20 -14 3 0 14.90 20.80 13 -3 0 -14.40 14.00 13 -3 0 24.60 13.90 -13 3 0 -5.90 15.60 12 -3 0 110.39 23.40 12 -3 0 118.59 30.00 -12 3 0 130.09 29.60 11 -3 0 2.10 8.70 11 -3 0 7.10 12.40 -11 3 0 -7.90 13.10 10 -3 0 873.91 89.99 10 -3 0 727.93 83.39 -10 3 0 737.73 88.39 9 -3 0 420.96 48.20 9 -3 0 373.16 41.30 9 -3 0 445.66 49.00 -9 3 0 392.26 54.89 8 -3 0 470.45 49.80 8 -3 0 371.06 42.30 8 -3 0 407.76 47.50 -8 3 0 470.75 51.69 7 -3 0 2335.67 214.78 7 -3 0 2443.26 240.48 7 -3 0 2178.08 220.58 -7 3 0 2190.18 227.58 6 -3 0 610.54 63.29 6 -3 0 568.64 58.49 6 -3 0 530.95 56.09 -6 3 0 568.34 61.69 5 -3 0 631.94 68.49 5 -3 0 762.12 69.49 5 -3 0 686.03 75.79 -5 3 0 717.03 67.69 -5 3 0 731.43 72.99 4 -3 0 137.99 18.90 4 -3 0 109.09 13.60 4 -3 0 129.99 17.00 4 -3 0 101.59 15.70 -4 3 0 138.49 18.40 -4 3 0 123.19 14.00 -4 3 0 131.79 13.60 3 -3 0 913.41 85.49 -3 3 0 701.53 78.99 2 -3 0 188.58 22.60 2 -3 0 204.08 20.00 2 -3 0 180.18 19.60 2 -3 0 241.18 21.70 2 -3 0 187.58 20.90 -2 3 0 205.98 20.60 -2 3 0 196.28 20.10 1 -3 0 153.38 18.30 1 -3 0 191.48 19.50 1 -3 0 182.88 18.00 1 -3 0 178.78 20.30 -1 3 0 173.98 20.20 -1 3 0 200.38 19.00 -1 3 0 174.18 19.20 -1 3 0 175.38 17.60 -1 3 0 161.08 18.30 0 -3 0 135.69 16.70 0 3 0 149.09 14.70 0 3 0 168.08 16.20 0 3 0 149.99 17.80 -1 -3 0 65.89 11.30 1 3 0 54.09 6.70 -2 -3 0 209.88 29.10 2 3 0 256.07 23.90 -3 -3 0 253.17 30.80 3 3 0 223.38 24.90 3 3 0 251.17 23.70 3 3 0 228.98 25.10 -4 -3 0 255.47 34.80 -4 -3 0 235.68 25.00 4 3 0 210.58 24.20 4 3 0 223.68 24.90 4 3 0 227.68 24.00 -5 -3 0 101.09 22.80 5 3 0 141.09 14.90 5 3 0 119.89 13.80 5 3 0 96.69 16.80 5 3 0 124.29 15.40 -6 -3 0 389.26 53.49 6 3 0 363.96 36.00 6 3 0 346.87 40.70 6 3 0 427.66 40.20 6 3 0 359.66 39.30 -7 -3 0 842.52 91.69 7 3 0 826.12 80.19 7 3 0 807.82 84.09 7 3 0 849.41 86.79 7 3 0 748.73 75.89 7 3 0 796.82 76.59 -8 -3 0 15.00 14.30 8 3 0 15.60 6.90 8 3 0 16.80 7.40 8 3 0 7.70 6.60 8 3 0 13.10 11.00 -9 -3 0 2054.29 209.38 9 3 0 2016.70 190.48 9 3 0 1965.40 210.88 -10 -3 0 238.78 45.80 10 3 0 216.08 29.70 10 3 0 250.27 36.30 -11 -3 0 321.67 55.69 11 3 0 325.77 41.90 11 3 0 365.56 48.40 -12 -3 0 190.48 42.30 12 3 0 191.38 34.60 12 3 0 249.88 35.20 -13 -3 0 11.10 19.80 13 3 0 0.20 15.60 -14 -3 0 53.89 30.00 14 3 0 92.09 25.80 -15 -3 0 1.10 22.90 15 3 0 -0.80 13.80 -16 -3 0 29.80 27.50 16 3 0 45.40 18.60 -17 -3 0 57.09 33.30 17 3 0 10.40 16.90 18 -4 0 78.59 31.00 18 -4 0 31.40 22.60 17 -4 0 15.20 18.90 17 -4 0 22.90 18.70 16 -4 0 -7.20 15.40 16 -4 0 11.20 14.80 15 -4 0 42.10 18.70 15 -4 0 -8.50 17.30 14 -4 0 153.68 29.60 14 -4 0 69.69 27.00 13 -4 0 490.65 56.39 13 -4 0 342.27 57.09 -13 4 0 398.66 64.59 12 -4 0 15.10 12.10 12 -4 0 7.90 13.60 -12 4 0 31.40 18.60 11 -4 0 773.12 89.49 11 -4 0 891.81 96.19 -11 4 0 845.02 95.69 10 -4 0 330.47 38.90 10 -4 0 417.56 45.20 10 -4 0 307.37 46.80 -10 4 0 303.27 49.10 9 -4 0 1097.89 101.99 9 -4 0 955.90 98.39 9 -4 0 964.10 104.69 9 -4 0 1046.40 109.99 -9 4 0 984.00 106.79 8 -4 0 1469.45 151.08 8 -4 0 1534.45 160.98 8 -4 0 1668.33 166.38 8 -4 0 1543.15 149.79 -8 4 0 1572.24 158.78 7 -4 0 243.78 30.60 7 -4 0 166.38 25.70 7 -4 0 162.08 20.10 7 -4 0 149.39 18.90 -7 4 0 183.88 28.20 6 -4 0 544.45 56.99 6 -4 0 441.96 49.99 6 -4 0 521.75 53.09 6 -4 0 454.25 53.09 -6 4 0 545.25 49.20 -6 4 0 518.85 54.99 5 -4 0 61.09 10.00 5 -4 0 72.89 10.70 5 -4 0 84.69 14.70 5 -4 0 53.59 13.90 -5 4 0 86.49 10.50 -5 4 0 65.39 13.70 -5 4 0 73.19 10.00 4 -4 0 489.85 43.10 4 -4 0 366.96 42.90 4 -4 0 441.26 46.00 4 -4 0 399.06 40.60 -4 4 0 357.96 42.20 -4 4 0 442.66 41.10 3 -4 0 159.98 17.40 3 -4 0 174.08 20.10 3 -4 0 152.28 16.70 3 -4 0 150.58 16.40 3 -4 0 220.68 23.00 -3 4 0 151.68 17.20 -3 4 0 147.19 17.40 2 -4 0 7.50 5.80 2 -4 0 10.60 3.00 2 -4 0 11.50 2.90 2 -4 0 9.30 3.00 2 -4 0 8.00 5.10 -2 4 0 6.40 3.70 -2 4 0 13.60 4.40 -2 4 0 3.90 3.20 -2 4 0 9.90 3.00 1 -4 0 2380.96 209.78 1 -4 0 2456.55 224.18 1 -4 0 1907.11 211.18 1 -4 0 2277.67 226.28 -1 4 0 2178.18 211.38 -1 4 0 1811.32 212.08 -1 4 0 2167.88 226.08 -1 4 0 2115.19 198.88 -1 4 0 2268.27 210.28 0 -4 0 20.40 10.40 0 -4 0 58.59 10.60 0 -4 0 46.90 7.60 0 -4 0 50.19 9.70 0 4 0 48.10 7.40 0 4 0 52.79 7.70 0 4 0 39.50 6.20 0 4 0 36.60 7.00 -1 -4 0 17.10 4.50 -1 -4 0 14.80 3.50 -1 -4 0 25.60 8.90 -1 -4 0 3.30 6.20 1 4 0 26.80 4.90 1 4 0 9.40 3.20 1 4 0 20.70 3.50 -2 -4 0 32.40 11.10 2 4 0 54.69 7.20 -3 -4 0 1637.84 158.38 3 4 0 1459.05 161.58 3 4 0 1587.24 143.59 3 4 0 1607.84 161.48 -4 -4 0 210.88 34.80 4 4 0 270.77 27.30 4 4 0 226.18 25.60 -5 -4 0 514.75 62.49 5 4 0 503.75 51.89 5 4 0 545.75 56.89 5 4 0 541.25 55.59 -6 -4 0 3924.31 409.16 6 4 0 4144.79 426.96 6 4 0 4056.99 419.76 6 4 0 4121.59 376.26 6 4 0 4331.07 378.46 -7 -4 0 27.20 16.50 7 4 0 17.50 9.30 7 4 0 14.70 6.50 7 4 0 15.40 6.00 7 4 0 16.50 6.60 -8 -4 0 1853.01 188.58 8 4 0 1740.63 165.98 8 4 0 1708.83 183.88 8 4 0 1808.92 166.88 8 4 0 1854.01 169.68 8 4 0 1861.61 188.68 -9 -4 0 287.27 48.80 9 4 0 278.77 35.70 9 4 0 230.28 30.40 -10 -4 0 106.79 29.20 10 4 0 101.29 18.90 10 4 0 108.29 22.00 -11 -4 0 84.39 30.40 11 4 0 129.29 24.90 11 4 0 102.29 20.60 -12 -4 0 96.29 35.60 12 4 0 178.78 30.00 -13 -4 0 -0.30 19.60 13 4 0 6.80 12.80 -14 -4 0 259.77 53.59 14 4 0 211.98 35.80 -15 -4 0 145.99 43.10 15 4 0 114.69 28.00 -16 -4 0 -26.20 22.90 16 4 0 -11.90 12.30 -17 -4 0 64.89 35.70 17 4 0 93.29 26.50 18 -5 0 -4.60 19.20 17 -5 0 18.00 18.10 17 -5 0 8.00 18.40 16 -5 0 125.49 28.50 16 -5 0 46.00 24.40 15 -5 0 -3.30 13.00 15 -5 0 23.10 20.30 14 -5 0 575.54 83.59 14 -5 0 729.93 82.69 13 -5 0 31.00 19.00 13 -5 0 37.60 16.90 -13 5 0 45.30 21.10 12 -5 0 548.25 65.49 12 -5 0 515.15 69.29 -12 5 0 519.65 66.69 11 -5 0 254.67 43.20 11 -5 0 306.47 39.50 -11 5 0 272.77 46.00 10 -5 0 268.87 35.10 10 -5 0 236.28 28.20 10 -5 0 247.18 39.10 10 -5 0 247.28 29.70 -10 5 0 290.77 42.70 9 -5 0 533.45 58.99 9 -5 0 580.34 61.19 9 -5 0 513.05 55.49 9 -5 0 569.34 64.19 -9 5 0 575.64 63.59 8 -5 0 -1.30 8.40 8 -5 0 2.30 4.60 8 -5 0 -0.30 3.80 8 -5 0 -11.10 6.50 -8 5 0 -2.30 10.80 7 -5 0 6.20 4.70 7 -5 0 25.00 12.30 7 -5 0 16.70 9.70 7 -5 0 13.20 5.30 -7 5 0 21.80 4.80 -7 5 0 15.20 4.80 -7 5 0 19.50 4.20 -7 5 0 38.80 12.80 6 -5 0 10.40 5.30 6 -5 0 34.20 12.10 6 -5 0 35.00 10.70 6 -5 0 21.30 5.60 -6 5 0 37.80 6.30 -6 5 0 19.90 9.70 -6 5 0 32.80 6.40 5 -5 0 754.42 68.79 5 -5 0 640.44 66.99 5 -5 0 661.93 74.69 5 -5 0 634.04 71.09 -5 5 0 736.03 71.79 -5 5 0 726.73 67.59 -5 5 0 637.74 69.69 4 -5 0 187.98 20.00 4 -5 0 271.67 28.90 4 -5 0 205.48 24.50 4 -5 0 175.68 21.00 -4 5 0 193.38 21.50 -4 5 0 202.98 21.30 -4 5 0 170.68 21.20 3 -5 0 177.98 21.60 3 -5 0 139.79 18.40 3 -5 0 133.99 14.90 3 -5 0 135.79 15.70 -3 5 0 124.49 16.10 -3 5 0 167.18 18.60 -3 5 0 138.79 15.50 2 -5 0 271.87 33.30 2 -5 0 302.07 31.60 2 -5 0 315.57 30.60 2 -5 0 297.17 29.50 2 -5 0 274.07 30.80 -2 5 0 292.57 30.00 -2 5 0 297.67 29.20 -2 5 0 277.67 30.70 1 -5 0 21.50 6.90 1 -5 0 30.90 8.20 -1 5 0 34.60 6.00 -1 5 0 30.10 6.60 -1 5 0 31.20 5.50 0 -5 0 2015.10 192.58 0 -5 0 2158.98 204.08 0 -5 0 1860.61 202.58 0 5 0 1937.11 188.88 0 5 0 1903.11 178.58 0 5 0 1869.11 202.48 0 5 0 1995.00 190.48 -1 -5 0 5.60 4.20 -1 -5 0 9.30 7.20 -1 -5 0 -11.10 6.90 -1 -5 0 2.00 3.60 1 5 0 11.80 4.40 1 5 0 16.30 3.80 1 5 0 3.10 2.80 -2 -5 0 2233.08 227.28 2 5 0 2353.76 220.78 2 5 0 2263.17 209.28 -3 -5 0 2778.32 268.17 3 5 0 2640.64 246.28 -4 -5 0 534.65 62.39 4 5 0 497.15 57.19 4 5 0 564.74 52.29 4 5 0 583.74 57.19 -5 -5 0 3622.04 352.96 5 5 0 3451.15 323.97 5 5 0 3569.34 365.96 -6 -5 0 45.20 17.50 6 5 0 33.80 6.90 6 5 0 20.60 7.80 6 5 0 18.80 6.20 -7 -5 0 711.73 74.59 7 5 0 594.84 57.39 7 5 0 541.65 61.99 7 5 0 605.94 64.29 7 5 0 644.74 59.59 -8 -5 0 104.69 26.60 8 5 0 87.29 16.00 8 5 0 77.39 14.30 -9 -5 0 210.18 40.80 9 5 0 191.78 25.70 9 5 0 207.58 28.80 -10 -5 0 78.89 28.70 10 5 0 52.79 14.00 10 5 0 42.80 14.50 -11 -5 0 67.99 27.00 11 5 0 93.79 20.30 -12 -5 0 84.79 30.00 12 5 0 22.00 13.30 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6 -6 0 215.08 29.70 6 -6 0 187.38 22.70 -6 6 0 189.78 23.40 -6 6 0 187.08 22.20 -6 6 0 213.78 25.70 5 -6 0 209.38 22.50 5 -6 0 211.98 27.70 5 -6 0 238.98 30.30 5 -6 0 206.98 23.70 -5 6 0 222.98 24.70 -5 6 0 217.88 24.80 -5 6 0 199.08 23.60 4 -6 0 0.40 3.00 4 -6 0 -3.20 7.50 4 -6 0 2.70 5.70 4 -6 0 0.80 2.80 -4 6 0 7.90 5.10 -4 6 0 13.60 4.70 -4 6 0 1.10 4.00 3 -6 0 71.69 11.80 3 -6 0 42.20 6.70 3 -6 0 38.60 6.90 3 -6 0 57.59 12.60 -3 6 0 52.59 9.30 -3 6 0 29.30 6.60 -3 6 0 61.59 9.10 2 -6 0 2163.38 201.58 2 -6 0 2218.38 215.38 2 -6 0 2158.28 203.98 2 -6 0 2025.90 193.78 2 -6 0 1995.20 218.18 -2 6 0 2106.79 191.98 -2 6 0 2035.10 203.28 -2 6 0 1984.60 202.48 1 -6 0 867.81 87.69 1 -6 0 975.00 90.89 1 -6 0 983.60 97.79 1 -6 0 894.11 92.59 1 -6 0 884.11 97.49 -1 6 0 909.41 85.79 -1 6 0 927.61 90.99 -1 6 0 930.61 91.39 0 -6 0 1037.90 100.39 0 -6 0 871.31 97.49 0 6 0 986.10 92.39 0 6 0 901.71 91.19 0 6 0 964.40 86.19 0 6 0 858.71 97.29 -1 -6 0 489.45 55.29 -1 -6 0 482.35 57.69 -1 -6 0 633.54 59.39 -1 -6 0 553.94 60.29 1 6 0 564.74 52.69 1 6 0 569.54 58.79 1 6 0 603.24 55.99 1 6 0 535.05 56.89 -2 -6 0 2072.49 221.58 2 6 0 2367.96 215.28 2 6 0 2190.88 203.88 -3 -6 0 797.32 87.19 3 6 0 793.92 75.59 3 6 0 822.82 79.49 -4 -6 0 1709.73 173.48 4 6 0 1675.73 155.68 -5 -6 0 34.60 15.70 5 6 0 37.70 6.80 5 6 0 44.90 8.60 5 6 0 49.20 7.00 -6 -6 0 471.15 54.89 6 6 0 346.77 39.80 6 6 0 436.76 41.00 6 6 0 411.06 43.70 -8 -6 0 350.56 55.09 8 6 0 276.77 32.10 8 6 0 290.87 33.80 -9 -6 0 252.07 50.79 9 6 0 324.37 35.20 -10 -6 0 132.89 37.80 10 6 0 156.18 24.40 -11 -6 0 93.69 31.20 11 6 0 175.08 25.30 -12 -6 0 54.49 28.20 12 6 0 87.99 19.10 -13 -6 0 76.29 30.10 13 6 0 100.59 22.80 -14 -6 0 30.00 28.20 14 6 0 -4.90 11.40 -15 -6 0 0.80 22.90 15 6 0 -3.90 10.70 -16 -6 0 81.69 34.30 16 6 0 119.59 25.20 18 -7 0 75.79 28.90 17 -7 0 3.30 20.70 17 -7 0 20.50 18.50 16 -7 0 317.67 48.40 16 -7 0 233.08 46.20 15 -7 0 62.59 21.00 15 -7 0 31.70 20.60 14 -7 0 128.89 29.50 14 -7 0 123.39 31.70 13 -7 0 2.40 14.50 13 -7 0 1.10 14.00 12 -7 0 4.00 13.10 12 -7 0 19.50 14.60 11 -7 0 111.89 16.80 11 -7 0 74.89 20.80 11 -7 0 85.29 24.10 -11 7 0 104.19 25.20 10 -7 0 -2.70 10.80 10 -7 0 20.50 6.70 10 -7 0 10.40 10.80 10 -7 0 9.80 5.90 -10 7 0 -2.80 11.90 9 -7 0 119.09 21.90 9 -7 0 116.19 23.60 9 -7 0 103.39 14.80 9 -7 0 95.69 14.40 -9 7 0 115.49 22.60 -9 7 0 74.09 10.80 8 -7 0 24.50 6.50 8 -7 0 16.70 6.00 8 -7 0 10.50 9.20 8 -7 0 10.90 13.10 -8 7 0 12.30 5.60 -8 7 0 -4.60 9.70 7 -7 0 34.80 7.30 7 -7 0 36.00 12.80 7 -7 0 33.80 7.30 7 -7 0 17.60 11.50 -7 7 0 28.90 11.10 -7 7 0 42.50 8.50 -7 7 0 41.20 8.50 6 -7 0 97.79 23.30 6 -7 0 140.79 17.90 6 -7 0 157.98 18.90 6 -7 0 189.58 27.10 -6 7 0 214.28 25.00 -6 7 0 189.28 21.10 -6 7 0 141.09 22.60 -6 7 0 156.98 19.40 5 -7 0 12.10 11.10 5 -7 0 3.80 3.60 5 -7 0 -2.10 7.30 5 -7 0 4.40 3.80 -5 7 0 8.00 6.80 -5 7 0 1.30 5.40 -5 7 0 5.70 5.20 4 -7 0 2164.58 209.68 4 -7 0 2258.47 223.58 4 -7 0 2134.19 203.38 4 -7 0 2125.39 228.38 -4 7 0 2169.68 211.08 -4 7 0 2090.49 200.98 -4 7 0 2226.58 211.88 3 -7 0 762.42 71.19 3 -7 0 722.53 69.99 3 -7 0 700.23 77.69 3 -7 0 689.13 74.69 -3 7 0 714.83 68.19 -3 7 0 677.03 70.79 -3 7 0 747.33 71.59 2 -7 0 911.91 102.99 2 -7 0 987.10 96.39 2 -7 0 942.21 92.79 2 -7 0 1009.20 101.59 2 -7 0 998.10 94.59 -2 7 0 948.81 90.59 -2 7 0 940.81 95.59 -2 7 0 967.70 95.59 1 -7 0 988.80 100.59 1 -7 0 1057.29 93.99 1 -7 0 873.91 90.39 1 -7 0 918.21 95.59 1 -7 0 1056.29 101.39 -1 7 0 886.71 88.19 -1 7 0 865.51 93.79 -1 7 0 930.21 93.59 0 -7 0 699.03 82.59 0 -7 0 957.70 78.49 0 -7 0 669.13 77.79 0 -7 0 712.03 79.69 0 7 0 789.82 70.69 0 7 0 725.43 74.69 0 7 0 746.13 75.69 -1 -7 0 1868.31 180.88 -1 -7 0 1553.14 170.48 -1 -7 0 1837.62 174.88 -1 -7 0 1457.95 167.98 1 7 0 1768.52 159.78 1 7 0 1750.52 180.28 1 7 0 1789.72 170.98 1 7 0 1892.31 169.08 -2 -7 0 365.26 39.40 2 7 0 319.27 30.10 2 7 0 300.87 31.80 2 7 0 281.67 32.00 -3 -7 0 586.84 66.99 3 7 0 613.94 59.39 3 7 0 571.14 56.29 -4 -7 0 -2.70 10.20 4 7 0 2.00 4.50 4 7 0 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6.50 -9 8 0 23.30 13.80 -9 8 0 13.30 6.20 8 -8 0 79.59 21.80 8 -8 0 90.99 20.70 8 -8 0 113.29 15.00 8 -8 0 98.49 14.10 -8 8 0 91.49 14.30 -8 8 0 94.49 14.40 -8 8 0 70.79 18.00 7 -8 0 263.97 39.40 7 -8 0 295.27 33.20 7 -8 0 259.17 31.10 7 -8 0 294.67 38.50 -7 8 0 363.06 33.30 -7 8 0 322.87 34.60 -7 8 0 290.37 33.90 -7 8 0 288.47 35.40 6 -8 0 6.80 4.10 6 -8 0 -0.90 7.70 6 -8 0 7.40 10.30 6 -8 0 -1.70 3.50 -6 8 0 8.70 6.70 -6 8 0 -13.60 4.40 -6 8 0 2.30 6.20 5 -8 0 2982.80 280.57 5 -8 0 2928.31 309.07 5 -8 0 2874.11 315.37 5 -8 0 3042.40 289.97 -5 8 0 2825.22 277.57 -5 8 0 3226.48 293.47 -5 8 0 3148.19 291.67 4 -8 0 373.16 37.50 4 -8 0 399.66 44.40 4 -8 0 391.76 42.20 4 -8 0 356.96 40.00 -4 8 0 348.07 38.20 -4 8 0 337.37 37.90 -4 8 0 391.26 39.70 3 -8 0 1979.70 206.18 3 -8 0 2113.29 187.78 3 -8 0 2009.30 192.98 3 -8 0 1869.81 209.68 3 -8 0 2028.10 195.38 -3 8 0 1840.12 194.08 -3 8 0 2061.59 194.88 -3 8 0 2073.79 184.78 2 -8 0 3079.79 311.97 2 -8 0 2974.40 279.77 2 -8 0 2946.01 314.87 2 -8 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38.20 15 -13 0 55.29 13.10 15 -13 0 68.29 30.30 14 -13 0 505.05 50.19 14 -13 0 256.07 57.59 14 -13 0 378.06 64.39 13 -13 0 2.00 6.40 13 -13 0 6.80 7.00 13 -13 0 -1.90 15.90 13 -13 0 34.10 21.40 12 -13 0 47.50 11.10 12 -13 0 42.10 10.00 12 -13 0 23.50 19.00 12 -13 0 31.00 19.60 -12 13 0 40.50 11.20 11 -13 0 23.00 7.80 11 -13 0 19.20 7.80 11 -13 0 44.30 19.50 11 -13 0 24.90 20.00 -11 13 0 23.50 10.10 -11 13 0 22.80 9.40 10 -13 0 261.47 26.20 10 -13 0 213.08 39.40 10 -13 0 196.28 27.00 10 -13 0 197.78 41.60 -10 13 0 183.58 27.70 -10 13 0 230.88 29.00 9 -13 0 4.20 5.80 9 -13 0 -13.10 11.30 9 -13 0 19.90 17.80 9 -13 0 5.40 6.40 -9 13 0 8.40 8.10 -9 13 0 -2.10 8.20 8 -13 0 17.80 13.80 8 -13 0 10.40 6.40 8 -13 0 -1.30 15.90 8 -13 0 17.50 6.50 -8 13 0 12.60 9.70 -8 13 0 4.80 8.10 7 -13 0 325.97 33.50 7 -13 0 263.47 44.30 7 -13 0 285.47 35.60 7 -13 0 319.17 45.80 -7 13 0 287.97 35.40 -7 13 0 301.87 38.00 6 -13 0 16.20 8.70 6 -13 0 13.70 11.50 6 -13 0 10.80 6.10 -6 13 0 13.80 8.60 -6 13 0 10.10 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218.48 3 11 -5 1.90 5.20 3 11 -5 2.40 8.80 3 11 -5 1.50 4.20 -3 -11 5 0.10 8.60 -3 -11 5 -5.60 8.80 2 11 -5 1439.06 154.08 2 11 -5 1627.24 164.18 2 11 -5 1473.65 153.38 2 11 -5 1484.45 143.39 -2 -11 5 1760.42 167.18 -2 -11 5 1527.25 157.08 1 11 -5 409.86 46.10 1 11 -5 402.66 47.50 1 11 -5 406.36 42.30 -1 -11 5 441.16 48.20 -1 -11 5 443.46 50.79 0 11 -5 201.58 23.80 0 11 -5 181.18 26.30 0 11 -5 116.69 20.90 0 -11 5 192.18 28.30 0 -11 5 147.79 20.30 0 -11 5 168.98 23.80 -1 11 -5 75.59 14.50 -1 11 -5 99.09 16.30 -2 11 -5 179.28 23.40 -2 11 -5 188.98 28.10 -2 11 -5 252.37 28.80 2 -11 5 225.68 32.30 2 -11 5 200.08 22.00 2 -11 5 163.08 32.60 2 -11 5 176.18 24.30 -3 11 -5 286.47 32.30 -3 11 -5 310.07 33.10 -3 11 -5 277.87 34.30 3 -11 5 270.97 32.40 3 -11 5 207.38 38.30 3 -11 5 284.47 29.70 3 -11 5 295.27 38.10 -4 11 -5 318.77 34.10 -4 11 -5 279.27 34.80 -4 11 -5 277.07 33.80 4 -11 5 205.38 40.10 4 -11 5 305.57 42.50 4 -11 5 299.37 30.30 4 -11 5 276.37 32.40 -5 11 -5 252.47 31.50 -5 11 -5 207.58 28.40 -5 11 -5 198.98 28.50 5 -11 5 189.78 21.90 5 -11 5 194.58 33.60 5 -11 5 126.39 33.10 5 -11 5 197.48 23.40 -6 11 -5 183.88 28.50 -6 11 -5 175.88 26.10 -6 11 -5 193.68 29.60 6 -11 5 153.58 30.10 6 -11 5 177.98 21.60 6 -11 5 182.78 20.50 6 -11 5 156.58 35.40 -7 11 -5 3.90 7.60 -7 11 -5 8.20 10.20 7 -11 5 16.00 14.50 7 -11 5 3.70 4.80 7 -11 5 14.80 16.90 7 -11 5 6.20 4.90 -8 11 -5 2.30 12.40 -8 11 -5 12.70 9.30 8 -11 5 14.80 7.10 8 -11 5 19.90 16.50 8 -11 5 17.90 6.80 8 -11 5 14.80 19.60 -9 11 -5 23.70 10.30 -9 11 -5 28.50 17.50 9 -11 5 47.70 10.10 9 -11 5 51.19 25.90 9 -11 5 42.40 10.40 9 -11 5 69.19 20.80 -10 11 -5 556.24 63.39 -10 11 -5 592.54 74.09 10 -11 5 581.34 74.69 10 -11 5 398.96 76.89 10 -11 5 660.73 62.69 10 -11 5 637.34 65.99 -11 11 -5 200.48 41.10 -11 11 -5 167.98 25.80 11 -11 5 198.68 39.00 11 -11 5 191.58 26.50 11 -11 5 168.98 43.80 11 -11 5 236.68 27.10 -12 11 -5 598.84 57.29 12 -11 5 560.24 58.39 12 -11 5 566.64 61.39 12 -11 5 300.07 68.29 12 -11 5 519.45 71.39 13 -11 5 476.05 51.69 13 -11 5 456.65 49.40 13 -11 5 334.57 63.49 13 -11 5 445.36 72.49 14 -11 5 112.79 36.70 14 -11 5 145.59 22.60 14 -11 5 114.99 32.70 15 -11 5 446.46 50.79 15 -11 5 330.57 68.49 16 -11 5 6.40 8.20 16 -11 5 12.20 22.50 16 10 -5 91.09 18.80 15 10 -5 5.30 9.40 15 10 -5 29.60 15.50 -15 -10 5 -12.80 20.40 14 10 -5 130.19 20.80 14 10 -5 152.18 27.40 -14 -10 5 83.89 37.30 13 10 -5 102.29 21.90 13 10 -5 72.79 14.40 -13 -10 5 27.80 23.30 12 10 -5 7.80 7.40 12 10 -5 -9.40 8.00 -12 -10 5 34.90 22.20 11 10 -5 34.10 9.30 11 10 -5 34.70 13.60 -11 -10 5 27.80 21.70 10 10 -5 58.29 15.30 10 10 -5 42.70 9.30 -10 -10 5 40.50 22.00 9 10 -5 277.87 36.70 -9 -10 5 185.18 40.40 8 10 -5 248.48 32.60 8 10 -5 209.98 22.00 8 10 -5 196.38 30.80 -8 -10 5 149.88 34.70 7 10 -5 2029.90 201.38 7 10 -5 1923.91 192.48 7 10 -5 1880.11 177.08 -7 -10 5 1851.51 198.58 6 10 -5 -2.20 6.60 6 10 -5 17.70 10.60 6 10 -5 3.10 3.60 -6 -10 5 3.40 10.00 5 10 -5 1942.81 184.78 5 10 -5 1954.40 197.88 5 10 -5 2012.00 182.88 -5 -10 5 1987.40 209.78 -5 -10 5 2090.89 203.38 4 10 -5 0.40 5.40 4 10 -5 3.10 3.40 4 10 -5 0.40 7.60 -4 -10 5 8.00 8.90 -4 -10 5 11.60 9.10 3 10 -5 752.72 79.39 3 10 -5 752.52 72.19 -3 -10 5 814.52 83.09 2 10 -5 126.09 15.30 2 10 -5 62.99 16.80 2 10 -5 101.79 17.00 -2 -10 5 115.29 20.70 -2 -10 5 135.79 22.80 1 10 -5 90.59 21.20 1 10 -5 131.29 18.60 1 10 -5 93.79 18.90 1 10 -5 105.59 15.40 -1 -10 5 108.19 21.50 -1 -10 5 102.09 19.00 0 10 -5 304.87 32.70 0 10 -5 266.87 34.00 0 10 -5 344.87 38.40 0 -10 5 360.76 36.50 0 -10 5 307.57 39.10 -1 10 -5 133.29 18.40 -1 10 -5 155.68 22.80 -1 10 -5 132.19 19.20 1 -10 5 140.09 23.70 1 -10 5 88.39 17.70 1 -10 5 138.69 16.10 -2 10 -5 612.24 60.69 -2 10 -5 615.44 58.89 -2 10 -5 610.14 62.79 2 -10 5 603.74 62.69 2 -10 5 389.26 60.89 2 -10 5 583.14 57.99 2 -10 5 587.14 66.89 -3 10 -5 409.76 44.60 -3 10 -5 366.96 42.40 -3 10 -5 368.86 42.10 3 -10 5 415.36 39.90 3 -10 5 361.26 47.80 3 -10 5 399.66 42.80 3 -10 5 370.56 53.99 -4 10 -5 84.39 17.80 -4 10 -5 96.89 16.70 -4 10 -5 102.39 17.60 4 -10 5 90.19 13.10 4 -10 5 81.29 11.90 4 -10 5 94.29 21.10 4 -10 5 67.09 21.50 -5 10 -5 37.40 11.10 -5 10 -5 24.40 10.40 -5 10 -5 31.20 11.30 5 -10 5 19.90 13.30 5 -10 5 30.50 17.60 5 -10 5 24.60 6.10 5 -10 5 32.10 7.00 -6 10 -5 2.10 7.50 -6 10 -5 2.40 8.20 -6 10 -5 -5.60 6.00 6 -10 5 4.60 4.30 6 -10 5 8.40 4.40 6 -10 5 5.60 12.30 6 -10 5 0.50 13.90 -7 10 -5 218.58 37.90 -7 10 -5 254.07 31.50 7 -10 5 276.67 28.80 7 -10 5 208.08 42.10 7 -10 5 227.08 38.80 7 -10 5 274.17 30.20 -8 10 -5 5.40 12.10 -8 10 -5 -8.50 6.40 8 -10 5 3.90 16.60 8 -10 5 2.60 4.50 8 -10 5 18.30 13.40 8 -10 5 -3.60 4.50 -9 10 -5 1000.90 118.09 -9 10 -5 1084.49 109.29 9 -10 5 1099.89 108.29 9 -10 5 865.11 114.69 9 -10 5 1173.48 115.09 9 -10 5 1114.19 123.39 -10 10 -5 223.28 41.60 -10 10 -5 157.48 24.30 10 -10 5 188.58 25.00 10 -10 5 153.78 34.00 10 -10 5 226.38 24.90 10 -10 5 98.79 33.40 -11 10 -5 895.71 104.59 -11 10 -5 900.31 89.39 11 -10 5 972.30 95.69 11 -10 5 891.41 90.19 11 -10 5 695.43 108.19 11 -10 5 753.42 102.89 -12 10 -5 471.45 77.39 12 -10 5 562.94 60.29 12 -10 5 619.74 58.09 12 -10 5 317.97 69.29 12 -10 5 465.65 68.39 13 -10 5 2.70 22.40 13 -10 5 4.30 8.40 13 -10 5 21.30 19.40 13 -10 5 -2.20 6.60 14 -10 5 126.49 20.90 14 -10 5 69.79 30.00 14 -10 5 79.39 31.70 15 -10 5 11.70 10.00 15 -10 5 15.90 24.00 15 -10 5 -15.30 18.90 16 -10 5 -1.90 23.10 16 -10 5 -2.90 8.00 16 9 -5 -0.40 8.70 16 9 -5 0.00 12.70 -16 -9 5 6.50 23.40 15 9 -5 117.29 21.20 15 9 -5 128.99 26.80 -15 -9 5 129.29 41.10 14 9 -5 20.90 11.20 14 9 -5 23.20 13.20 -14 -9 5 3.40 20.80 13 9 -5 193.88 26.30 13 9 -5 181.98 32.20 -13 -9 5 157.58 40.60 12 9 -5 6.80 10.60 12 9 -5 16.00 8.80 -12 -9 5 2.00 17.10 11 9 -5 442.36 43.40 11 9 -5 400.46 49.70 -11 -9 5 402.86 64.69 10 9 -5 97.39 19.40 10 9 -5 112.69 15.70 -10 -9 5 100.39 31.00 9 9 -5 542.65 61.29 9 9 -5 602.64 54.09 9 9 -5 533.65 62.59 -9 -9 5 472.35 72.49 8 9 -5 1215.58 112.69 8 9 -5 1055.39 115.99 8 9 -5 1102.89 115.89 8 9 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84.59 15.80 -2 9 -5 89.49 17.70 -2 9 -5 101.49 15.70 2 -9 5 87.49 11.80 2 -9 5 103.19 14.10 2 -9 5 73.09 18.10 2 -9 5 86.19 20.20 -3 9 -5 43.70 13.30 -3 9 -5 67.29 14.10 -3 9 -5 63.39 12.30 3 -9 5 50.89 8.20 3 -9 5 49.70 8.90 3 -9 5 65.39 20.10 3 -9 5 59.19 15.60 -4 9 -5 174.58 24.00 -4 9 -5 152.88 23.50 -4 9 -5 169.38 24.20 4 -9 5 144.59 31.10 4 -9 5 160.18 18.70 4 -9 5 141.69 26.70 4 -9 5 150.28 17.60 -5 9 -5 111.89 20.30 -5 9 -5 131.69 22.00 -5 9 -5 138.19 20.00 5 -9 5 129.19 14.80 5 -9 5 86.49 23.80 5 -9 5 88.99 21.40 5 -9 5 112.69 15.00 -6 9 -5 1246.98 131.09 -6 9 -5 1408.96 140.59 -6 9 -5 1455.95 136.09 6 -9 5 1459.15 141.99 6 -9 5 1423.46 133.59 6 -9 5 1121.79 136.39 6 -9 5 1232.48 147.99 -7 9 -5 0.60 7.10 -7 9 -5 15.80 11.60 7 -9 5 -7.80 9.90 7 -9 5 12.30 5.80 7 -9 5 -1.70 4.20 7 -9 5 -7.50 14.40 -8 9 -5 1954.80 189.58 -8 9 -5 1935.11 198.38 8 -9 5 1575.14 189.48 8 -9 5 2060.99 200.58 8 -9 5 1865.41 207.98 8 -9 5 1973.80 188.68 -9 9 -5 481.55 52.39 -9 9 -5 485.25 61.89 9 -9 5 375.26 66.79 9 -9 5 490.35 52.09 9 -9 5 523.35 54.99 9 -9 5 504.05 62.19 -10 9 -5 510.85 50.69 -10 9 -5 471.15 68.89 10 -9 5 406.76 59.99 10 -9 5 284.17 62.89 10 -9 5 494.35 50.99 10 -9 5 500.15 53.59 -11 9 -5 324.67 33.20 -11 9 -5 259.87 51.69 11 -9 5 317.47 36.40 11 -9 5 286.57 34.60 11 -9 5 213.58 44.10 11 -9 5 245.08 52.09 -12 9 -5 0.00 19.00 12 -9 5 13.70 8.90 12 -9 5 3.90 19.20 12 -9 5 7.70 7.50 12 -9 5 40.40 20.60 13 -9 5 3.20 8.40 13 -9 5 -8.50 16.60 13 -9 5 26.30 21.20 14 -9 5 24.40 21.00 14 -9 5 19.70 21.70 14 -9 5 9.20 8.00 15 -9 5 -1.50 8.10 15 -9 5 -26.20 18.10 15 -9 5 16.50 23.50 16 -9 5 -12.70 22.40 17 8 -5 -9.80 10.80 -17 -8 5 0.40 25.20 16 8 -5 8.70 10.50 -16 -8 5 8.10 20.20 15 8 -5 7.80 10.80 -15 -8 5 22.20 23.10 14 8 -5 120.99 20.50 -14 -8 5 169.48 40.10 13 8 -5 46.10 13.00 -13 -8 5 45.70 21.70 12 8 -5 359.26 37.00 -12 -8 5 246.48 52.69 11 8 -5 491.85 48.60 -11 -8 5 417.26 69.19 10 8 -5 477.25 59.59 10 8 -5 604.74 54.19 -10 -8 5 526.85 75.69 9 8 -5 343.17 30.20 9 8 -5 281.37 35.40 9 8 -5 259.87 28.60 9 8 -5 254.67 34.00 9 8 -5 327.47 35.70 -9 -8 5 259.37 44.10 8 8 -5 244.78 29.90 8 8 -5 230.58 23.60 8 8 -5 225.28 23.60 8 8 -5 218.18 27.90 8 8 -5 208.68 30.60 -8 -8 5 295.47 43.10 7 8 -5 216.98 28.10 7 8 -5 202.28 23.50 7 8 -5 255.47 23.40 7 8 -5 220.78 29.40 -7 -8 5 322.27 42.40 6 8 -5 147.29 15.70 6 8 -5 135.09 23.10 6 8 -5 157.38 22.30 6 8 -5 154.68 17.40 -6 -8 5 157.78 28.80 5 8 -5 195.58 19.40 5 8 -5 190.78 22.00 5 8 -5 204.28 24.10 5 8 -5 202.78 28.90 -5 -8 5 194.88 30.90 -5 -8 5 172.88 24.50 4 8 -5 153.98 21.20 4 8 -5 147.29 16.00 4 8 -5 123.79 21.00 4 8 -5 185.58 25.30 -4 -8 5 199.58 29.30 -4 -8 5 183.78 24.70 3 8 -5 76.39 10.20 3 8 -5 61.79 15.60 3 8 -5 98.69 15.50 3 8 -5 81.39 16.50 -3 -8 5 65.59 16.30 -3 -8 5 114.39 18.80 2 8 -5 697.13 77.59 2 8 -5 648.84 66.79 2 8 -5 728.33 73.19 -2 -8 5 694.83 74.79 -2 -8 5 856.41 80.69 1 8 -5 26.90 8.00 1 8 -5 36.90 7.40 1 8 -5 27.20 11.30 -1 -8 5 22.00 8.80 -1 -8 5 43.80 12.10 0 8 -5 63.09 14.80 0 8 -5 51.49 9.40 0 8 -5 31.50 12.00 0 8 -5 54.59 9.80 0 -8 5 33.10 11.60 0 -8 5 50.79 8.70 0 -8 5 13.60 7.80 0 -8 5 45.00 10.10 -1 8 -5 150.38 19.90 -1 8 -5 138.29 19.30 -1 8 -5 184.78 26.50 -1 8 -5 144.09 22.60 1 -8 5 158.68 16.40 1 -8 5 143.99 18.40 1 -8 5 110.79 22.20 -2 8 -5 824.92 88.39 -2 8 -5 891.61 84.99 -2 8 -5 916.21 90.39 2 -8 5 944.71 91.69 2 -8 5 666.53 88.09 2 -8 5 845.82 96.19 2 -8 5 924.31 85.79 -3 8 -5 1455.75 149.69 -3 8 -5 1486.95 142.29 -3 8 -5 1653.33 150.18 3 -8 5 1588.84 155.58 3 -8 5 1150.88 145.39 3 -8 5 1465.95 161.18 3 -8 5 1574.14 145.99 -4 8 -5 52.39 12.80 -4 8 -5 30.20 10.30 -4 8 -5 47.00 12.40 4 -8 5 31.50 7.00 4 -8 5 48.80 7.80 4 -8 5 28.40 16.90 4 -8 5 43.90 13.30 -5 8 -5 2011.80 191.58 -5 8 -5 2040.10 183.98 -5 8 -5 1939.31 195.08 5 -8 5 1857.21 207.38 5 -8 5 1643.24 188.18 5 -8 5 1983.80 201.08 5 -8 5 2006.80 188.98 -6 8 -5 385.86 49.40 -6 8 -5 453.35 54.59 -6 8 -5 499.55 50.69 6 -8 5 426.36 61.89 6 -8 5 472.25 48.50 6 -8 5 472.95 56.99 6 -8 5 501.05 51.19 -7 8 -5 1298.77 120.59 -7 8 -5 1021.90 125.79 7 -8 5 1265.67 126.69 7 -8 5 1075.79 124.09 7 -8 5 1188.68 119.19 7 -8 5 1256.57 133.19 -8 8 -5 510.85 60.29 -8 8 -5 495.45 51.49 8 -8 5 463.25 59.59 8 -8 5 480.35 53.59 8 -8 5 488.15 50.99 8 -8 5 434.16 67.79 -9 8 -5 145.99 33.20 -9 8 -5 147.99 21.90 9 -8 5 177.08 31.30 9 -8 5 165.88 23.10 9 -8 5 168.78 23.90 9 -8 5 192.18 41.60 -10 8 -5 7.50 7.30 -10 8 -5 -7.00 12.10 10 -8 5 3.60 18.00 10 -8 5 1.90 13.40 10 -8 5 11.10 8.10 10 -8 5 4.70 6.40 -11 8 -5 -14.00 14.70 -11 8 -5 -0.90 5.90 11 -8 5 -6.10 14.70 11 -8 5 -6.10 6.90 11 -8 5 -0.60 7.10 11 -8 5 -33.50 17.00 -12 8 -5 76.79 28.80 12 -8 5 42.60 20.30 12 -8 5 33.70 22.10 12 -8 5 81.59 15.80 12 -8 5 54.49 14.10 -13 8 -5 56.99 29.40 13 -8 5 35.20 12.00 13 -8 5 -5.50 16.00 13 -8 5 82.59 30.20 14 -8 5 71.09 15.90 14 -8 5 7.70 19.60 14 -8 5 54.09 24.00 15 -8 5 -0.20 21.60 15 -8 5 33.80 26.10 16 -8 5 -19.20 23.40 17 7 -5 55.29 15.70 -17 -7 5 38.30 29.60 16 7 -5 21.10 14.20 -16 -7 5 20.60 24.30 15 7 -5 188.88 28.40 -15 -7 5 129.49 36.20 14 7 -5 90.29 18.60 -14 -7 5 75.49 28.90 13 7 -5 250.37 34.30 -13 -7 5 313.47 52.79 12 7 -5 177.78 26.10 -12 -7 5 242.88 44.00 11 7 -5 83.39 16.20 11 7 -5 80.79 15.50 -11 -7 5 86.49 26.10 10 7 -5 11.00 8.40 10 7 -5 13.70 5.50 10 7 -5 9.60 10.10 10 7 -5 9.20 6.90 -10 -7 5 11.90 14.60 9 7 -5 135.69 22.30 9 7 -5 157.78 19.50 9 7 -5 193.58 25.80 9 7 -5 176.48 24.80 9 7 -5 145.79 16.40 -9 -7 5 122.19 29.30 8 7 -5 -0.70 3.20 8 7 -5 -4.40 4.50 8 7 -5 8.80 7.70 8 7 -5 1.70 4.30 8 7 -5 1.90 5.50 -8 -7 5 -8.30 9.40 7 7 -5 86.09 10.80 7 7 -5 79.29 16.40 7 7 -5 88.19 10.80 7 7 -5 68.29 14.60 -7 -7 5 51.89 18.30 6 7 -5 48.60 7.90 6 7 -5 60.49 13.00 6 7 -5 41.00 9.90 6 7 -5 25.50 5.40 -6 -7 5 26.50 12.20 5 7 -5 2363.36 230.98 5 7 -5 2822.32 233.28 5 7 -5 2621.84 261.97 5 7 -5 2453.05 248.78 -5 -7 5 2432.46 252.57 4 7 -5 77.59 15.20 4 7 -5 91.29 14.40 4 7 -5 72.49 8.90 4 7 -5 72.59 14.20 -4 -7 5 49.99 14.40 -4 -7 5 94.09 15.60 3 7 -5 273.47 30.70 3 7 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62.59 14 -5 11 3.00 23.80 14 -5 11 12.00 12.20 18 4 -11 25.40 15.80 18 4 -11 41.00 19.00 17 4 -11 -13.00 11.30 17 4 -11 6.00 14.00 16 4 -11 166.58 32.90 16 4 -11 195.38 26.20 15 4 -11 10.30 7.80 15 4 -11 8.00 12.60 14 4 -11 -3.40 5.20 14 4 -11 -1.90 10.90 13 4 -11 307.97 28.70 13 4 -11 297.87 43.50 13 4 -11 293.17 33.40 13 4 -11 252.17 27.70 -13 -4 11 322.87 42.90 12 4 -11 14.30 11.60 12 4 -11 47.40 10.60 -12 -4 11 48.30 14.50 11 4 -11 31.60 9.00 11 4 -11 32.20 12.70 -11 -4 11 42.20 13.50 10 4 -11 27.60 8.70 -10 -4 11 25.10 10.60 9 4 -11 -4.30 4.20 -9 -4 11 -12.80 5.70 8 4 -11 187.78 18.40 8 4 -11 193.38 33.90 8 4 -11 193.88 19.30 8 4 -11 202.68 23.00 -8 -4 11 198.88 24.80 7 4 -11 1827.22 200.78 7 4 -11 1970.20 186.28 7 4 -11 1841.02 172.68 7 4 -11 1840.52 173.48 -7 -4 11 2009.90 187.58 6 4 -11 92.89 11.10 6 4 -11 101.29 23.50 6 4 -11 93.89 13.00 6 4 -11 111.49 15.30 5 4 -11 3759.72 357.56 5 4 -11 3542.75 335.07 5 4 -11 3666.13 380.06 5 4 -11 3634.84 335.67 -5 -4 11 3799.42 387.06 4 4 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13.40 8.10 5 -3 11 26.70 13.50 -6 3 -11 1059.69 129.59 -6 3 -11 1423.06 126.29 6 -3 11 1145.79 128.39 6 -3 11 1088.19 117.19 6 -3 11 1069.79 124.19 6 -3 11 1299.77 119.89 -7 3 -11 52.49 25.60 -7 3 -11 89.69 24.10 7 -3 11 78.09 18.00 7 -3 11 84.99 17.50 7 -3 11 86.79 22.90 7 -3 11 106.19 26.10 -8 3 -11 828.02 107.29 -8 3 -11 1086.39 94.49 8 -3 11 772.42 95.79 8 -3 11 840.82 100.49 8 -3 11 824.62 90.89 8 -3 11 920.11 96.59 -9 3 -11 394.06 92.29 -9 3 -11 831.82 77.99 9 -3 11 778.82 88.99 9 -3 11 703.53 78.39 9 -3 11 738.63 94.59 9 -3 11 754.62 83.49 -10 3 -11 220.78 55.89 -10 3 -11 225.48 28.80 10 -3 11 282.77 39.50 10 -3 11 209.98 45.30 10 -3 11 225.88 35.30 10 -3 11 267.57 44.90 -11 3 -11 435.76 82.19 11 -3 11 542.55 65.69 11 -3 11 600.34 77.09 11 -3 11 434.66 57.09 11 -3 11 424.86 54.09 -12 3 -11 11.70 29.40 12 -3 11 4.10 10.70 12 -3 11 -9.70 17.90 -13 3 -11 67.99 40.80 13 -3 11 52.79 18.20 13 -3 11 103.09 33.50 14 -3 11 9.90 12.10 14 -3 11 15.50 24.40 19 2 -11 -6.20 13.10 19 2 -11 15.20 15.00 18 2 -11 57.89 18.50 18 2 -11 93.09 25.30 17 2 -11 15.00 15.80 17 2 -11 13.90 13.10 16 2 -11 2.60 14.10 16 2 -11 -6.70 8.20 15 2 -11 -6.50 7.50 15 2 -11 23.70 13.90 14 2 -11 25.20 9.20 14 2 -11 42.30 17.00 13 2 -11 70.69 12.40 13 2 -11 107.29 23.50 12 2 -11 112.69 17.10 12 2 -11 126.39 15.40 12 2 -11 107.29 25.40 11 2 -11 887.11 83.19 11 2 -11 818.42 100.29 11 2 -11 960.20 89.79 11 2 -11 864.41 82.69 -11 -2 11 906.11 91.99 10 2 -11 80.59 12.50 10 2 -11 76.49 9.70 10 2 -11 62.09 10.30 10 2 -11 64.49 17.50 -10 -2 11 89.29 15.20 9 2 -11 2428.66 227.88 9 2 -11 2243.58 212.68 9 2 -11 2225.18 213.38 -9 -2 11 2466.25 229.18 8 2 -11 2.80 3.80 8 2 -11 11.30 4.30 8 2 -11 2.50 2.60 7 2 -11 92.29 10.90 7 2 -11 92.89 12.30 7 2 -11 88.39 12.70 7 2 -11 115.59 14.30 6 2 -11 6.30 5.10 6 2 -11 -1.00 3.40 6 2 -11 4.30 3.10 5 2 -11 132.99 17.60 5 2 -11 140.49 16.00 5 2 -11 145.29 16.90 -5 -2 11 177.08 27.70 4 2 -11 638.44 62.09 4 2 -11 570.14 57.59 -4 -2 11 572.14 69.19 3 2 -11 509.05 52.99 3 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12.50 8 5 -21 16.20 10.20 8 5 -21 45.30 22.20 7 5 -21 21.40 11.60 7 5 -21 8.50 16.70 7 5 -21 22.10 10.50 7 5 -21 23.90 14.90 -7 -5 21 26.20 19.30 6 5 -21 137.39 31.80 6 5 -21 127.99 21.90 6 5 -21 146.99 25.90 6 5 -21 131.59 28.00 -6 -5 21 125.39 33.40 5 5 -21 10.70 14.60 5 5 -21 18.90 12.90 5 5 -21 21.00 17.00 -5 -5 21 26.70 18.10 4 5 -21 -6.10 9.60 4 5 -21 0.10 14.40 4 5 -21 4.50 14.30 -4 -5 21 1.80 13.70 3 5 -21 11.50 19.10 3 5 -21 0.20 11.50 3 5 -21 20.40 16.30 3 5 -21 27.00 18.40 -3 -5 21 18.90 15.50 2 5 -21 179.58 29.30 2 5 -21 198.88 35.80 2 5 -21 130.29 32.30 2 5 -21 82.89 30.40 -2 -5 21 206.08 39.30 1 5 -21 77.59 31.40 1 5 -21 87.89 29.70 1 5 -21 43.70 29.00 1 5 -21 142.19 24.90 1 5 -21 173.98 31.20 -1 -5 21 207.48 37.90 0 5 -21 172.78 32.50 0 5 -21 67.49 37.60 0 5 -21 217.18 32.50 0 5 -21 151.38 42.50 0 5 -21 227.28 38.10 0 5 -21 138.19 41.50 0 -5 21 236.98 22.90 0 -5 21 205.68 40.40 -1 5 -21 649.54 76.49 -1 5 -21 384.96 81.99 -1 5 -21 477.45 84.09 -1 5 -21 477.15 91.79 1 -5 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10 -7 -21 134.49 34.60 9 -7 -21 18.80 15.70 9 -7 -21 2.40 16.40 9 -7 -21 21.30 15.10 8 -7 -21 54.59 17.20 8 -7 -21 37.80 21.50 7 -7 -21 -22.50 14.90 7 -7 -21 12.40 19.50 6 -7 -21 -7.40 15.50 6 -7 -21 -2.80 17.60 5 -7 -21 18.40 20.60 5 -7 -21 46.30 22.10 4 -7 -21 11.80 18.40 4 -7 -21 14.60 21.30 -4 7 21 13.30 9.30 3 -7 -21 55.99 26.80 3 -7 -21 76.59 30.90 -3 7 21 77.79 17.10 2 -7 -21 14.80 23.90 2 -7 -21 16.30 21.50 -2 7 21 10.40 10.20 -2 7 21 10.50 9.90 9 -8 -21 6.20 17.70 8 -8 -21 -5.50 15.40 8 -8 -21 -1.30 17.50 7 -8 -21 -18.80 15.30 7 -8 -21 20.10 21.10 6 -8 -21 13.60 19.90 6 -8 -21 32.00 19.70 5 -8 -21 18.60 20.60 5 -8 -21 -1.80 19.30 4 -8 -21 25.60 22.90 4 -8 -21 38.90 25.10 -4 8 21 59.89 15.50 3 19 -22 0.60 15.60 7 18 -22 -11.20 19.40 7 18 -22 15.40 13.90 -7 -18 22 3.30 32.60 6 18 -22 10.50 15.10 6 18 -22 25.20 21.70 -6 -18 22 -19.50 28.00 5 18 -22 92.09 24.40 5 18 -22 52.19 26.60 -5 -18 22 51.69 30.30 4 18 -22 24.70 22.00 4 18 -22 -25.00 11.30 3 18 -22 202.38 36.00 2 18 -22 139.59 31.70 1 18 -22 78.69 24.20 0 18 -22 109.59 29.90 9 17 -22 60.19 27.80 9 17 -22 44.90 16.60 -9 -17 22 47.90 44.90 8 17 -22 15.00 22.50 8 17 -22 -4.40 11.60 -8 -17 22 48.40 38.00 7 17 -22 47.70 24.60 7 17 -22 43.50 17.30 -7 -17 22 -5.00 27.80 6 17 -22 213.08 36.50 6 17 -22 216.68 45.50 -6 -17 22 237.78 57.79 5 17 -22 -7.00 15.60 5 17 -22 10.80 14.60 -5 -17 22 26.40 27.30 4 17 -22 88.49 22.30 4 17 -22 71.19 26.90 -4 -17 22 210.88 44.60 3 17 -22 25.20 16.70 3 17 -22 29.00 22.30 -3 -17 22 22.40 22.90 2 17 -22 -10.00 12.50 1 17 -22 1.70 13.30 0 17 -22 -20.30 14.00 -1 17 -22 1.10 15.70 -1 17 -22 -6.20 31.40 -2 17 -22 76.89 38.70 10 16 -22 148.59 26.70 10 16 -22 46.40 27.90 -10 -16 22 198.28 59.59 9 16 -22 106.89 32.20 9 16 -22 132.29 25.60 -9 -16 22 187.58 57.09 8 16 -22 0.50 9.80 8 16 -22 1.20 20.00 8 16 -22 0.80 11.60 -8 -16 22 -34.60 29.40 7 16 -22 322.97 43.50 7 16 -22 291.77 43.90 7 16 -22 208.38 47.60 -7 -16 22 318.67 69.39 6 16 -22 20.10 21.20 6 16 -22 31.20 16.30 6 16 -22 22.10 14.70 -6 -16 22 43.10 30.20 5 16 -22 63.79 20.00 5 16 -22 12.40 18.50 5 16 -22 53.39 18.50 -5 -16 22 80.69 33.10 4 16 -22 6.40 13.40 4 16 -22 8.40 14.60 4 16 -22 -0.20 17.10 -4 -16 22 -3.50 21.60 3 16 -22 -8.00 15.60 3 16 -22 7.30 12.80 3 16 -22 -2.40 12.00 -3 -16 22 -5.30 18.20 2 16 -22 27.70 21.80 2 16 -22 52.29 21.50 2 16 -22 12.00 17.90 -2 -16 22 28.30 21.40 1 16 -22 -11.40 12.50 -1 -16 22 9.90 19.10 0 16 -22 58.39 20.80 -1 16 -22 37.30 19.00 -1 16 -22 59.89 30.00 -2 16 -22 19.50 30.50 -3 16 -22 0.40 27.00 -3 16 -22 45.40 34.30 11 15 -22 77.49 19.80 11 15 -22 58.89 17.00 11 15 -22 43.90 24.80 10 15 -22 163.08 39.10 10 15 -22 178.68 31.50 10 15 -22 220.68 31.60 -10 -15 22 200.48 59.09 9 15 -22 8.50 12.00 9 15 -22 -6.00 9.10 9 15 -22 -4.10 17.80 -9 -15 22 65.59 44.10 8 15 -22 119.69 34.10 8 15 -22 107.49 24.90 8 15 -22 150.98 26.70 -8 -15 22 249.08 57.39 7 15 -22 14.70 12.50 7 15 -22 13.20 11.80 7 15 -22 -7.40 18.20 -7 -15 22 3.10 30.20 6 15 -22 -11.40 15.60 6 15 -22 3.20 13.20 6 15 -22 10.60 12.50 -6 -15 22 -7.30 25.90 5 15 -22 8.80 18.00 5 15 -22 30.60 15.70 5 15 -22 41.70 17.90 -5 -15 22 33.00 28.90 4 15 -22 1.50 12.30 4 15 -22 -5.20 10.60 4 15 -22 21.70 19.70 -4 -15 22 -5.30 19.00 3 15 -22 107.09 26.70 3 15 -22 76.29 27.80 3 15 -22 121.69 27.70 -3 -15 22 123.49 33.50 2 15 -22 41.20 18.70 2 15 -22 19.20 17.10 2 15 -22 37.50 20.20 -2 -15 22 44.10 21.30 1 15 -22 28.00 23.50 1 15 -22 36.20 19.40 1 15 -22 88.39 23.30 -1 -15 22 49.60 22.90 0 15 -22 76.09 33.30 0 15 -22 103.59 24.60 0 15 -22 82.09 26.20 0 -15 22 70.69 24.00 -1 15 -22 0.30 13.90 -1 15 -22 32.90 28.50 -2 15 -22 0.30 26.80 -3 15 -22 -12.40 30.00 -3 15 -22 14.00 28.00 -4 15 -22 140.69 42.90 -4 15 -22 274.17 57.89 12 14 -22 -13.40 21.10 12 14 -22 30.30 13.00 12 14 -22 26.30 13.90 11 14 -22 224.88 31.80 11 14 -22 188.48 31.50 11 14 -22 163.68 42.20 10 14 -22 6.40 20.50 10 14 -22 9.90 12.40 10 14 -22 17.70 13.00 9 14 -22 7.00 11.70 9 14 -22 -4.40 17.50 9 14 -22 15.30 13.80 -9 -14 22 -15.90 34.70 8 14 -22 3.90 10.80 8 14 -22 3.90 10.50 8 14 -22 18.30 20.70 -8 -14 22 -22.70 26.30 7 14 -22 17.80 13.90 7 14 -22 -3.50 9.50 7 14 -22 19.50 20.00 -7 -14 22 11.40 28.60 6 14 -22 147.39 27.40 6 14 -22 113.49 26.50 6 14 -22 104.29 32.70 -6 -14 22 245.38 48.80 5 14 -22 52.39 23.00 5 14 -22 41.90 15.60 5 14 -22 53.89 19.00 -5 -14 22 16.20 22.40 4 14 -22 208.98 36.00 4 14 -22 162.88 38.30 4 14 -22 193.78 35.90 -4 -14 22 240.28 48.90 3 14 -22 24.80 17.40 3 14 -22 64.19 18.60 3 14 -22 58.09 22.40 -3 -14 22 82.39 27.10 2 14 -22 0.30 15.80 2 14 -22 6.60 13.80 2 14 -22 30.50 17.40 -2 -14 22 12.10 19.80 1 14 -22 7.50 17.60 1 14 -22 -6.70 14.00 1 14 -22 8.10 13.20 -1 -14 22 2.50 14.90 0 14 -22 125.59 33.40 0 14 -22 103.49 23.60 0 14 -22 69.39 32.60 0 14 -22 101.09 31.50 0 -14 22 99.49 28.00 -1 14 -22 6.10 17.50 -1 14 -22 10.50 15.40 -1 14 -22 22.30 26.20 1 -14 22 -1.90 15.10 -2 14 -22 -0.80 27.30 -2 14 -22 17.50 28.20 -3 14 -22 265.17 55.79 -3 14 -22 310.97 63.29 -4 14 -22 34.30 30.80 -4 14 -22 35.70 35.40 13 13 -22 33.00 25.90 13 13 -22 27.30 13.10 12 13 -22 54.29 16.80 12 13 -22 21.30 12.70 12 13 -22 49.10 26.20 11 13 -22 8.70 13.40 11 13 -22 10.60 12.30 11 13 -22 15.50 21.50 10 13 -22 0.30 11.40 10 13 -22 14.10 12.20 10 13 -22 9.80 21.20 9 13 -22 150.68 27.80 9 13 -22 132.69 26.40 9 13 -22 104.99 34.00 -9 -13 22 234.58 57.69 8 13 -22 -17.40 10.30 8 13 -22 3.60 10.90 8 13 -22 1.70 18.20 -8 -13 22 -4.00 27.30 7 13 -22 69.49 25.30 7 13 -22 104.29 21.50 7 13 -22 77.39 20.70 -7 -13 22 91.99 38.20 6 13 -22 50.99 18.50 6 13 -22 65.19 26.80 6 13 -22 65.99 18.70 -6 -13 22 104.49 35.30 5 13 -22 14.20 18.00 5 13 -22 31.70 14.50 5 13 -22 25.00 13.60 -5 -13 22 46.30 27.70 4 13 -22 49.80 22.80 4 13 -22 42.90 17.50 4 13 -22 56.69 18.20 -4 -13 22 47.40 24.40 3 13 -22 2.50 16.00 3 13 -22 34.60 17.50 3 13 -22 32.00 15.60 -3 -13 22 7.30 17.60 2 13 -22 -2.10 12.00 2 13 -22 -6.50 13.30 2 13 -22 8.30 18.60 -2 -13 22 3.30 16.90 1 13 -22 28.20 15.00 1 13 -22 11.40 17.90 1 13 -22 41.20 19.50 -1 -13 22 -5.60 13.90 0 13 -22 252.67 51.09 0 13 -22 223.08 44.20 0 13 -22 279.07 42.10 0 13 -22 214.48 42.70 0 -13 22 229.38 45.20 -1 13 -22 33.50 21.10 -1 13 -22 0.20 23.90 -1 13 -22 16.70 18.80 -1 13 -22 25.20 16.70 1 -13 22 17.70 15.40 -2 13 -22 231.48 51.79 -2 13 -22 440.96 67.09 -2 13 -22 344.57 59.89 2 -13 22 240.98 48.70 -3 13 -22 80.49 37.60 -3 13 -22 66.29 36.20 -4 13 -22 204.78 50.59 -4 13 -22 123.39 39.20 -5 13 -22 20.40 34.70 -5 13 -22 21.60 30.50 5 -13 22 11.00 6.70 13 12 -22 -1.40 9.30 13 12 -22 -18.80 21.50 12 12 -22 67.79 15.40 12 12 -22 24.50 23.50 12 12 -22 51.89 16.10 11 12 -22 -3.90 9.00 11 12 -22 1.00 10.30 11 12 -22 3.20 20.90 10 12 -22 155.68 28.80 10 12 -22 200.48 29.40 10 12 -22 167.38 42.60 9 12 -22 26.10 21.00 9 12 -22 34.10 14.10 9 12 -22 31.00 13.40 -9 -12 22 -0.90 28.90 8 12 -22 54.69 23.30 8 12 -22 59.19 17.20 8 12 -22 77.69 18.20 -8 -12 22 51.09 33.90 7 12 -22 69.59 18.70 7 12 -22 47.70 25.10 7 12 -22 54.59 18.30 -7 -12 22 91.59 38.80 6 12 -22 11.20 15.80 6 12 -22 -13.80 8.40 6 12 -22 0.90 10.10 -6 -12 22 14.10 22.80 5 12 -22 19.40 15.30 5 12 -22 23.30 19.10 5 12 -22 10.10 11.50 -5 -12 22 -10.60 20.20 4 12 -22 223.08 35.70 4 12 -22 184.18 40.20 4 12 -22 201.88 36.70 -4 -12 22 204.48 44.90 3 12 -22 86.19 26.30 3 12 -22 110.09 26.50 3 12 -22 87.69 21.10 -3 -12 22 94.39 30.00 2 12 -22 182.28 37.10 2 12 -22 223.78 40.20 2 12 -22 181.58 32.10 -2 -12 22 180.78 40.80 1 12 -22 284.67 44.80 1 12 -22 350.96 53.79 1 12 -22 400.16 56.39 -1 -12 22 280.07 52.19 0 12 -22 -7.20 23.40 0 12 -22 -4.10 14.30 0 12 -22 4.60 17.80 0 12 -22 25.30 14.80 0 -12 22 7.80 15.00 -1 12 -22 406.96 65.99 -1 12 -22 363.66 68.09 -1 12 -22 367.46 54.59 -1 12 -22 249.68 60.69 -1 12 -22 508.65 56.89 1 -12 22 379.86 60.09 -2 12 -22 118.59 38.90 -2 12 -22 26.30 25.10 -2 12 -22 46.30 32.00 2 -12 22 59.69 23.40 -3 12 -22 52.19 30.80 -3 12 -22 11.50 30.10 -4 12 -22 9.40 28.10 -4 12 -22 13.80 29.90 4 -12 22 -7.70 4.90 -5 12 -22 -24.30 27.60 -5 12 -22 -11.80 34.60 5 -12 22 1.40 6.30 14 11 -22 4.30 22.80 14 11 -22 24.40 12.20 13 11 -22 50.89 15.20 13 11 -22 26.90 25.50 12 11 -22 14.80 23.10 12 11 -22 14.10 10.90 11 11 -22 151.78 38.80 11 11 -22 150.98 27.50 11 11 -22 190.38 28.20 10 11 -22 96.69 32.60 10 11 -22 106.19 20.50 10 11 -22 100.69 22.60 9 11 -22 -3.70 9.60 9 11 -22 11.80 11.30 9 11 -22 10.50 22.20 -9 -11 22 -6.10 26.40 8 11 -22 -19.90 14.90 8 11 -22 -3.80 11.00 8 11 -22 -1.80 8.70 -8 -11 22 4.60 26.40 7 11 -22 65.19 26.10 7 11 -22 151.28 25.50 7 11 -22 119.49 25.90 -7 -11 22 127.29 36.60 6 11 -22 23.90 13.50 6 11 -22 2.60 11.40 6 11 -22 -2.60 15.40 -6 -11 22 8.30 23.90 5 11 -22 293.07 41.50 5 11 -22 244.48 41.60 5 11 -22 275.97 47.30 -5 -11 22 302.37 57.79 4 11 -22 179.88 33.30 4 11 -22 119.29 31.80 4 11 -22 146.19 27.70 -4 -11 22 187.98 40.20 3 11 -22 60.09 17.20 3 11 -22 42.10 20.80 3 11 -22 52.09 21.40 -3 -11 22 23.10 20.30 2 11 -22 456.45 53.99 2 11 -22 389.46 63.79 2 11 -22 491.65 61.49 -2 -11 22 438.96 70.49 1 11 -22 3.30 15.80 1 11 -22 13.60 17.90 1 11 -22 -8.80 22.20 1 11 -22 13.20 14.80 -1 -11 22 -2.20 13.20 0 11 -22 106.69 35.70 0 11 -22 131.29 27.40 0 11 -22 132.39 35.00 0 11 -22 126.79 31.60 0 -11 22 117.29 31.10 -1 11 -22 9.50 15.90 -1 11 -22 14.40 20.70 -1 11 -22 5.40 14.10 -1 11 -22 13.30 24.70 -1 11 -22 -32.80 23.00 1 -11 22 -0.30 14.20 -2 11 -22 15.10 19.70 -2 11 -22 -15.90 24.70 -2 11 -22 -18.90 23.40 -2 11 -22 32.60 24.20 2 -11 22 15.10 15.60 -3 11 -22 -16.70 19.90 -3 11 -22 74.89 38.70 -3 11 -22 -19.90 26.20 3 -11 22 16.20 6.30 3 -11 22 9.00 16.30 -4 11 -22 -5.80 30.50 -4 11 -22 -6.00 28.00 4 -11 22 20.30 7.30 -5 11 -22 44.10 41.30 -5 11 -22 49.00 34.00 5 -11 22 97.29 15.10 14 10 -22 58.69 30.50 14 10 -22 64.59 15.60 13 10 -22 -9.50 18.50 13 10 -22 -1.80 10.70 12 10 -22 71.99 18.10 12 10 -22 42.40 26.30 11 10 -22 18.30 11.20 11 10 -22 24.90 22.20 10 10 -22 -24.80 18.20 10 10 -22 2.20 9.70 10 10 -22 18.40 11.50 9 10 -22 -17.20 15.60 9 10 -22 -0.80 9.20 9 10 -22 16.80 11.80 -9 -10 22 58.39 29.30 8 10 -22 34.50 24.30 8 10 -22 105.99 22.30 8 10 -22 85.89 19.20 -8 -10 22 157.68 41.80 7 10 -22 73.99 27.00 7 10 -22 34.30 15.60 7 10 -22 55.99 15.10 -7 -10 22 51.39 30.20 6 10 -22 327.17 59.19 6 10 -22 441.56 49.20 6 10 -22 471.85 53.39 -6 -10 22 368.86 68.99 5 10 -22 273.07 47.80 5 10 -22 275.37 40.20 5 10 -22 286.07 44.10 -5 -10 22 285.37 54.29 4 10 -22 4.10 16.20 4 10 -22 -14.70 12.00 4 10 -22 24.80 13.70 -4 -10 22 -6.20 16.60 3 10 -22 322.77 48.10 3 10 -22 206.08 35.90 3 10 -22 247.98 44.00 -3 -10 22 327.67 53.59 2 10 -22 15.10 17.00 2 10 -22 0.80 11.90 2 10 -22 -0.30 15.20 -2 -10 22 10.30 16.10 1 10 -22 22.80 24.20 1 10 -22 3.40 16.00 1 10 -22 -6.50 12.00 1 10 -22 18.70 19.40 -1 -10 22 3.80 14.00 0 10 -22 48.00 24.40 0 10 -22 40.20 19.50 0 10 -22 23.20 15.50 0 10 -22 1.40 21.20 0 -10 22 11.20 15.20 -1 10 -22 -0.20 13.10 -1 10 -22 -23.70 24.10 -1 10 -22 16.00 16.10 -1 10 -22 36.70 29.00 -1 10 -22 34.80 22.80 1 -10 22 -1.90 14.70 -2 10 -22 131.49 30.90 -2 10 -22 72.79 30.60 -2 10 -22 147.19 43.40 -2 10 -22 81.09 33.70 2 -10 22 95.39 27.40 -3 10 -22 36.50 30.60 -3 10 -22 10.20 22.10 -3 10 -22 17.30 30.50 3 -10 22 34.40 8.10 3 -10 22 5.70 15.90 -4 10 -22 71.99 37.60 -4 10 -22 -12.80 30.70 4 -10 22 32.70 9.20 4 -10 22 27.30 20.50 -5 10 -22 109.09 46.30 -5 10 -22 50.69 35.50 5 -10 22 60.29 12.60 5 -10 22 66.79 13.10 15 9 -22 85.19 15.90 15 9 -22 43.20 29.80 14 9 -22 8.70 26.40 14 9 -22 3.10 11.20 13 9 -22 -4.80 10.30 13 9 -22 -17.00 22.70 12 9 -22 -34.50 18.40 12 9 -22 -7.20 9.90 11 9 -22 101.79 21.20 11 9 -22 79.79 32.60 10 9 -22 2.70 10.50 10 9 -22 -5.20 19.00 10 9 -22 19.30 11.30 9 9 -22 238.18 35.80 9 9 -22 232.38 46.80 9 9 -22 240.48 34.00 8 9 -22 132.29 33.50 8 9 -22 108.69 21.60 8 9 -22 97.69 22.30 -8 -9 22 34.90 29.00 7 9 -22 50.99 16.00 7 9 -22 61.49 22.90 7 9 -22 85.79 21.20 -7 -9 22 77.59 32.80 6 9 -22 81.59 20.20 6 9 -22 112.09 30.80 6 9 -22 95.39 22.20 -6 -9 22 156.98 39.50 5 9 -22 83.89 20.10 5 9 -22 91.79 23.00 5 9 -22 48.70 22.80 -5 -9 22 39.20 25.20 4 9 -22 9.50 11.40 4 9 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12.90 14 8 -22 29.80 28.30 14 8 -22 57.59 14.00 13 8 -22 17.40 11.20 13 8 -22 -1.00 22.50 13 8 -22 10.40 10.50 12 8 -22 159.58 44.10 12 8 -22 254.97 33.80 11 8 -22 37.30 25.20 11 8 -22 16.00 12.40 10 8 -22 228.18 47.70 10 8 -22 262.67 35.30 9 8 -22 46.40 14.90 9 8 -22 59.09 26.50 9 8 -22 49.00 16.40 8 8 -22 207.58 30.10 8 8 -22 87.89 21.80 8 8 -22 109.39 31.00 -8 -8 22 117.49 38.60 7 8 -22 28.50 15.20 7 8 -22 -0.60 16.50 7 8 -22 -10.00 9.40 -7 -8 22 -19.20 16.40 6 8 -22 61.39 19.60 6 8 -22 28.10 19.40 6 8 -22 56.39 17.10 -6 -8 22 9.90 19.90 5 8 -22 17.90 14.90 5 8 -22 -1.10 16.50 5 8 -22 13.40 11.90 -5 -8 22 57.59 26.20 4 8 -22 141.99 26.00 4 8 -22 132.29 31.40 4 8 -22 119.49 29.80 -4 -8 22 128.79 34.50 3 8 -22 106.79 27.40 3 8 -22 108.49 28.90 3 8 -22 94.19 21.60 -3 -8 22 47.10 24.50 2 8 -22 115.79 25.60 2 8 -22 150.48 31.90 2 8 -22 100.89 33.60 2 8 -22 142.09 34.30 -2 -8 22 178.88 36.30 1 8 -22 -10.50 14.40 1 8 -22 6.70 17.40 1 8 -22 -32.70 19.60 1 8 -22 1.60 12.00 -1 -8 22 2.80 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289.47 53.69 3 -6 22 400.96 39.20 -4 6 -22 44.20 40.90 -4 6 -22 18.90 33.30 4 -6 22 12.80 7.20 4 -6 22 9.20 17.70 4 -6 22 7.10 8.00 -5 6 -22 63.69 43.30 -5 6 -22 127.49 51.69 5 -6 22 95.39 19.20 5 -6 22 100.19 17.70 5 -6 22 57.19 25.80 15 5 -22 -6.40 24.80 15 5 -22 23.00 11.70 14 5 -22 0.90 9.80 14 5 -22 4.10 23.80 13 5 -22 8.40 23.70 13 5 -22 10.80 11.40 12 5 -22 39.50 26.80 12 5 -22 68.39 16.00 11 5 -22 15.70 10.70 11 5 -22 -17.70 19.10 10 5 -22 93.19 30.30 10 5 -22 114.69 20.70 9 5 -22 50.09 24.60 9 5 -22 70.69 16.10 9 5 -22 99.39 19.60 8 5 -22 -0.40 8.50 8 5 -22 -9.50 16.30 8 5 -22 -4.10 8.00 7 5 -22 53.69 20.10 7 5 -22 68.39 15.30 7 5 -22 46.00 15.70 7 5 -22 46.30 21.80 -7 -5 22 46.20 24.00 6 5 -22 24.10 12.90 6 5 -22 44.60 18.30 6 5 -22 19.60 12.00 6 5 -22 21.30 19.30 -6 -5 22 36.40 22.30 5 5 -22 -18.00 11.80 5 5 -22 -4.70 8.50 5 5 -22 18.10 17.90 5 5 -22 0.10 8.30 -5 -5 22 -11.60 14.10 4 5 -22 19.70 11.30 4 5 -22 18.50 12.80 4 5 -22 3.90 16.70 4 5 -22 5.80 16.70 -4 -5 22 41.20 20.90 3 5 -22 533.05 67.29 3 5 -22 310.27 69.39 3 5 -22 540.95 58.99 3 5 -22 605.54 57.99 -3 -5 22 620.34 74.69 2 5 -22 43.20 27.30 2 5 -22 115.59 21.00 2 5 -22 74.39 19.00 2 5 -22 66.99 24.30 2 5 -22 43.00 21.50 -2 -5 22 94.19 28.30 1 5 -22 201.68 49.60 1 5 -22 123.19 45.20 1 5 -22 390.06 50.39 1 5 -22 332.37 40.00 1 5 -22 248.68 37.50 -1 -5 22 411.86 56.79 0 5 -22 206.48 34.20 0 5 -22 236.08 35.60 0 5 -22 160.28 43.10 0 5 -22 147.79 45.00 0 5 -22 250.57 41.70 0 5 -22 143.69 43.60 0 -5 22 354.56 51.99 0 -5 22 261.07 25.70 -1 5 -22 97.39 35.40 -1 5 -22 118.39 41.00 -1 5 -22 55.49 32.90 1 -5 22 159.98 19.30 1 -5 22 103.59 29.70 -2 5 -22 47.50 27.80 -2 5 -22 133.29 44.00 -2 5 -22 93.29 41.00 2 -5 22 128.99 18.50 2 -5 22 109.29 16.90 2 -5 22 113.49 30.50 -3 5 -22 -12.10 29.70 -3 5 -22 -2.50 25.20 -3 5 -22 50.49 35.50 3 -5 22 3.00 7.50 3 -5 22 8.80 7.40 3 -5 22 -14.60 16.20 -4 5 -22 24.80 36.50 -4 5 -22 -33.00 30.70 4 -5 22 3.10 8.40 4 -5 22 10.50 8.10 4 -5 22 -6.80 14.90 -5 5 -22 71.69 45.50 -5 5 -22 102.39 49.10 5 -5 22 27.20 11.30 5 -5 22 76.39 16.20 5 -5 22 89.29 28.00 15 4 -22 46.90 13.70 15 4 -22 46.60 29.60 14 4 -22 4.50 9.90 14 4 -22 11.50 25.40 13 4 -22 65.89 16.00 13 4 -22 46.00 28.90 12 4 -22 30.30 28.90 12 4 -22 108.09 19.50 11 4 -22 127.09 23.00 11 4 -22 155.88 40.00 10 4 -22 60.79 28.60 10 4 -22 62.29 15.70 9 4 -22 77.29 28.20 9 4 -22 46.40 15.30 8 4 -22 16.50 18.50 8 4 -22 12.00 10.20 7 4 -22 99.29 19.80 7 4 -22 150.38 33.80 6 4 -22 223.38 42.60 6 4 -22 154.28 28.90 6 4 -22 170.58 34.20 6 4 -22 177.98 28.40 -6 -4 22 267.47 46.80 5 4 -22 16.70 20.10 5 4 -22 24.60 17.20 5 4 -22 34.00 13.60 5 4 -22 17.10 10.60 -5 -4 22 7.80 16.30 4 4 -22 567.04 60.49 4 4 -22 522.85 58.49 4 4 -22 599.64 70.19 -4 -4 22 464.35 77.29 3 4 -22 37.60 22.20 3 4 -22 25.80 12.70 3 4 -22 9.30 22.50 3 4 -22 19.30 17.20 3 4 -22 10.40 12.70 -3 -4 22 69.99 23.70 2 4 -22 83.99 19.60 2 4 -22 130.39 29.40 2 4 -22 140.59 33.90 2 4 -22 129.59 24.30 2 4 -22 72.09 30.80 2 4 -22 91.59 32.20 -2 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11 3 -22 62.69 15.40 10 3 -22 97.09 19.50 10 3 -22 112.59 34.70 9 3 -22 134.99 23.50 9 3 -22 165.68 37.60 8 3 -22 -20.10 18.70 8 3 -22 16.70 10.90 7 3 -22 633.94 63.79 7 3 -22 549.35 76.29 6 3 -22 3.50 15.90 6 3 -22 20.60 11.40 -6 -3 22 4.00 17.00 5 3 -22 593.04 72.19 5 3 -22 535.95 59.39 -5 -3 22 556.94 82.99 4 3 -22 2.60 17.70 4 3 -22 22.60 11.00 4 3 -22 4.00 17.30 4 3 -22 20.70 18.70 -4 -3 22 40.70 22.30 3 3 -22 13.90 22.90 3 3 -22 60.09 15.50 3 3 -22 66.79 27.10 3 3 -22 62.49 22.10 -3 -3 22 102.79 30.30 2 3 -22 15.20 19.10 2 3 -22 -5.90 14.70 2 3 -22 5.10 20.50 2 3 -22 0.40 9.40 2 3 -22 -4.70 19.60 -2 -3 22 -4.40 14.90 1 3 -22 9.00 15.10 1 3 -22 5.40 23.70 1 3 -22 -9.60 20.40 1 3 -22 18.80 21.60 1 3 -22 7.00 10.20 -1 -3 22 6.10 16.90 -1 -3 22 2.00 4.80 0 3 -22 20.60 23.80 0 3 -22 30.30 30.00 0 3 -22 25.60 28.40 0 -3 22 41.20 9.90 0 -3 22 50.09 23.60 -1 3 -22 60.69 28.40 -1 3 -22 49.80 34.10 -1 3 -22 33.40 33.60 1 -3 22 58.69 25.30 1 -3 22 87.59 15.60 -2 3 -22 25.20 34.50 -2 3 -22 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24.90 22.40 7 1 -22 36.00 12.80 6 1 -22 28.10 20.90 6 1 -22 27.60 12.70 5 1 -22 -1.50 9.10 5 1 -22 -5.00 16.20 5 1 -22 8.40 16.70 4 1 -22 60.29 15.40 4 1 -22 13.30 20.00 4 1 -22 105.99 27.70 -4 -1 22 75.19 26.40 3 1 -22 144.19 31.00 3 1 -22 44.40 25.20 3 1 -22 38.40 25.60 3 1 -22 92.29 19.60 3 1 -22 36.40 27.10 -3 -1 22 130.69 31.90 2 1 -22 121.39 29.00 2 1 -22 74.39 19.70 2 1 -22 97.99 32.50 2 1 -22 79.79 32.60 2 1 -22 106.29 32.10 -2 -1 22 124.69 33.00 1 1 -22 51.79 28.10 1 1 -22 8.80 23.40 1 1 -22 -5.10 23.10 -1 -1 22 18.10 18.70 -1 -1 22 30.40 8.80 0 1 -22 -4.20 21.00 0 1 -22 86.69 33.80 0 1 -22 -0.20 26.70 0 -1 22 17.50 9.00 0 -1 22 28.10 20.00 -1 1 -22 25.30 29.90 -1 1 -22 24.10 30.80 -1 1 -22 44.20 30.70 1 -1 22 13.90 9.40 1 -1 22 35.10 10.10 1 -1 22 27.10 21.10 -2 1 -22 46.10 36.20 -2 1 -22 50.39 34.50 -2 1 -22 24.00 29.40 2 -1 22 8.80 9.40 2 -1 22 30.70 11.00 -3 1 -22 194.48 55.49 -3 1 -22 351.86 71.69 -3 1 -22 224.28 61.09 3 -1 22 316.47 36.50 3 -1 22 234.38 36.60 -4 1 -22 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11 -23 -1.30 16.60 1 11 -23 36.30 25.70 -1 -11 23 -4.20 15.70 0 11 -23 -18.90 11.90 0 11 -23 -17.90 14.60 0 11 -23 -8.40 15.20 0 11 -23 6.30 25.40 0 -11 23 7.20 15.80 -1 11 -23 70.49 35.30 -1 11 -23 51.79 23.90 -1 11 -23 51.99 26.90 -1 11 -23 59.29 32.20 -1 11 -23 85.09 24.50 1 -11 23 61.69 24.00 -2 11 -23 28.90 32.60 -2 11 -23 93.69 30.10 -2 11 -23 121.29 40.20 -3 11 -23 -7.70 27.90 -3 11 -23 5.90 30.70 -4 11 -23 55.29 39.40 -4 11 -23 31.20 33.00 4 -11 23 42.60 9.60 14 10 -23 1.70 10.70 14 10 -23 25.50 28.20 13 10 -23 3.40 22.10 13 10 -23 13.10 12.80 12 10 -23 84.69 20.10 12 10 -23 26.40 26.60 11 10 -23 46.50 15.30 11 10 -23 30.40 25.40 10 10 -23 21.60 14.00 10 10 -23 15.90 21.10 10 10 -23 2.00 10.20 9 10 -23 118.19 34.70 9 10 -23 177.78 31.40 9 10 -23 158.88 27.80 -9 -10 23 232.28 51.39 8 10 -23 2.70 11.50 8 10 -23 5.90 17.70 8 10 -23 -6.70 9.10 -8 -10 23 17.20 26.80 7 10 -23 198.18 32.00 7 10 -23 236.98 44.40 7 10 -23 203.08 35.00 -7 -10 23 192.38 46.60 6 10 -23 2.10 11.70 6 10 -23 8.90 14.00 6 10 -23 -9.00 15.80 -6 -10 23 13.20 21.40 5 10 -23 44.50 21.70 5 10 -23 7.70 11.40 5 10 -23 36.20 18.50 -5 -10 23 32.70 23.10 4 10 -23 25.10 13.90 4 10 -23 17.60 19.20 4 10 -23 11.90 15.40 -4 -10 23 7.60 20.50 3 10 -23 5.30 12.70 3 10 -23 20.90 16.20 3 10 -23 28.00 18.80 -3 -10 23 4.20 19.20 2 10 -23 44.10 19.90 2 10 -23 41.20 16.80 2 10 -23 51.29 24.50 -2 -10 23 23.20 20.80 1 10 -23 3.90 22.50 1 10 -23 3.60 16.90 1 10 -23 34.40 16.50 1 10 -23 -0.20 15.90 -1 -10 23 -8.00 14.20 0 10 -23 85.19 32.90 0 10 -23 113.99 34.30 0 10 -23 76.19 25.50 0 10 -23 116.29 26.20 0 -10 23 67.69 25.80 -1 10 -23 36.40 30.30 -1 10 -23 81.49 24.60 -1 10 -23 62.39 33.40 -1 10 -23 115.19 35.30 1 -10 23 42.20 22.40 -2 10 -23 22.20 28.00 -2 10 -23 0.80 27.50 -2 10 -23 7.50 24.10 -2 10 -23 3.00 17.20 2 -10 23 4.80 17.60 -3 10 -23 38.40 32.90 -3 10 -23 -5.80 30.40 3 -10 23 1.30 5.10 -4 10 -23 72.79 40.80 -4 10 -23 1.80 30.00 4 -10 23 48.20 10.30 14 9 -23 -8.90 9.60 14 9 -23 8.20 10.80 14 9 -23 -16.60 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197.28 44.60 5 4 -23 271.47 55.19 5 4 -23 412.06 63.09 5 4 -23 538.85 50.09 -5 -4 23 469.15 71.29 4 4 -23 9.40 10.20 4 4 -23 19.20 19.80 4 4 -23 21.70 18.80 4 4 -23 1.60 18.20 -4 -4 23 5.50 17.10 3 4 -23 5.70 20.20 3 4 -23 -10.50 13.00 3 4 -23 -2.70 18.40 3 4 -23 2.60 10.20 3 4 -23 2.60 13.00 -3 -4 23 33.50 21.20 2 4 -23 -24.40 20.60 2 4 -23 7.90 12.10 2 4 -23 8.10 24.30 2 4 -23 -4.20 9.30 2 4 -23 8.80 19.50 2 4 -23 2.70 15.80 -2 -4 23 -3.50 16.70 1 4 -23 8.60 24.90 1 4 -23 8.10 21.70 1 4 -23 -1.40 11.00 1 4 -23 5.70 23.90 1 4 -23 2.30 14.90 -1 -4 23 -12.50 14.50 0 4 -23 74.19 35.50 0 4 -23 44.00 26.40 0 4 -23 52.79 29.80 0 -4 23 44.40 23.80 0 -4 23 45.00 9.20 -1 4 -23 -11.20 22.00 -1 4 -23 8.40 27.20 -1 4 -23 5.60 25.30 1 -4 23 -3.00 16.80 1 -4 23 -0.20 6.00 -2 4 -23 35.70 35.40 -2 4 -23 13.40 25.30 -2 4 -23 -9.30 30.80 2 -4 23 39.30 23.10 2 -4 23 34.30 10.00 -3 4 -23 -3.10 30.30 -3 4 -23 9.00 35.00 3 -4 23 9.80 9.50 3 -4 23 7.90 7.50 3 -4 23 6.20 18.20 -4 4 -23 12.90 34.00 -4 4 -23 27.70 38.20 4 -4 23 17.70 9.30 4 -4 23 10.50 9.10 15 3 -23 8.30 24.00 15 3 -23 15.90 12.40 14 3 -23 21.10 11.90 14 3 -23 24.40 26.90 13 3 -23 -4.60 25.00 13 3 -23 25.20 12.80 12 3 -23 -4.80 10.90 12 3 -23 40.60 26.00 11 3 -23 259.37 36.10 11 3 -23 283.67 53.99 10 3 -23 48.20 28.20 10 3 -23 75.79 17.30 9 3 -23 180.48 42.40 9 3 -23 162.98 27.10 8 3 -23 207.28 44.80 8 3 -23 217.98 32.30 7 3 -23 24.20 20.40 7 3 -23 35.90 14.50 6 3 -23 111.59 22.40 6 3 -23 89.89 30.00 5 3 -23 -8.40 9.40 5 3 -23 -20.60 15.50 -5 -3 23 -9.40 17.60 4 3 -23 15.90 20.80 4 3 -23 14.10 18.00 4 3 -23 -1.40 10.30 4 3 -23 -4.60 15.00 -4 -3 23 8.40 18.60 3 3 -23 74.59 30.10 3 3 -23 68.09 17.30 3 3 -23 75.19 25.70 3 3 -23 87.19 30.30 -3 -3 23 73.89 27.70 2 3 -23 0.60 21.90 2 3 -23 30.50 19.90 2 3 -23 34.10 14.20 2 3 -23 51.29 25.90 2 3 -23 19.40 25.50 -2 -3 23 46.10 23.60 1 3 -23 54.29 25.00 1 3 -23 51.49 29.10 1 3 -23 39.50 28.40 -1 -3 23 56.69 23.50 0 3 -23 -4.40 25.10 0 3 -23 11.20 24.60 0 3 -23 22.80 25.20 0 -3 23 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22.70 20.60 5 6 -25 1.80 13.10 -5 -6 25 -17.10 16.70 4 6 -25 14.90 19.80 4 6 -25 42.10 15.70 4 6 -25 35.70 14.60 4 6 -25 15.30 19.90 -4 -6 25 98.49 33.30 3 6 -25 21.10 13.50 3 6 -25 31.30 25.40 3 6 -25 53.39 22.70 3 6 -25 16.80 23.80 3 6 -25 0.50 11.90 -3 -6 25 47.50 25.10 2 6 -25 -20.60 21.30 2 6 -25 16.90 19.80 2 6 -25 -24.40 9.40 2 6 -25 -36.40 20.00 2 6 -25 -1.40 11.20 -2 -6 25 1.90 17.60 1 6 -25 37.10 21.10 1 6 -25 4.80 28.80 1 6 -25 24.90 26.80 1 6 -25 45.70 28.30 -1 -6 25 -0.30 22.00 0 6 -25 8.20 30.20 0 6 -25 1.60 26.90 0 6 -25 29.30 26.40 0 -6 25 -0.30 18.30 -1 6 -25 60.59 31.90 -1 6 -25 43.90 34.80 13 5 -25 -10.20 10.80 13 5 -25 -11.00 23.50 12 5 -25 186.78 29.20 12 5 -25 111.99 38.90 11 5 -25 -18.60 19.20 11 5 -25 12.10 12.90 10 5 -25 199.88 46.00 10 5 -25 140.49 26.80 9 5 -25 224.78 31.90 9 5 -25 136.29 40.90 8 5 -25 41.20 16.40 8 5 -25 44.60 25.60 7 5 -25 39.20 15.60 7 5 -25 19.90 22.80 6 5 -25 1.70 20.20 6 5 -25 -6.70 9.70 -6 -5 25 -7.70 18.80 5 5 -25 -9.00 15.30 5 5 -25 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173.18 41.70 4 4 -25 -6.70 16.00 4 4 -25 14.40 21.10 4 4 -25 5.20 12.40 -4 -4 25 -24.30 18.30 3 4 -25 37.90 16.90 3 4 -25 13.90 23.30 3 4 -25 70.39 27.60 3 4 -25 40.70 23.80 -3 -4 25 56.79 26.20 2 4 -25 18.80 17.10 2 4 -25 3.00 25.60 2 4 -25 17.00 23.90 2 4 -25 25.80 25.50 2 4 -25 10.90 20.70 -2 -4 25 18.20 21.70 1 4 -25 -12.30 20.90 1 4 -25 -36.00 21.40 1 4 -25 9.10 29.90 -1 -4 25 0.30 18.80 0 4 -25 -8.30 24.60 0 4 -25 -6.90 28.50 0 4 -25 24.80 30.50 0 -4 25 18.50 22.60 -1 4 -25 72.79 35.60 -1 4 -25 110.19 46.70 1 -4 25 127.89 36.90 12 3 -25 29.10 28.60 12 3 -25 14.00 12.30 11 3 -25 11.30 12.50 11 3 -25 -2.30 20.90 10 3 -25 14.60 13.40 10 3 -25 -1.80 21.50 9 3 -25 23.20 23.10 9 3 -25 19.60 13.60 8 3 -25 32.00 23.90 8 3 -25 44.70 16.10 7 3 -25 22.50 20.40 7 3 -25 6.10 11.50 6 3 -25 89.59 30.80 6 3 -25 131.59 24.70 5 3 -25 8.10 11.70 5 3 -25 3.90 18.90 -5 -3 25 -1.50 21.60 4 3 -25 8.00 12.40 4 3 -25 0.90 17.40 4 3 -25 1.50 21.90 -4 -3 25 7.40 19.70 3 3 -25 -3.70 21.00 3 3 -25 8.50 17.10 3 3 -25 28.10 14.50 -3 -3 25 44.70 26.30 2 3 -25 20.50 29.10 2 3 -25 43.50 27.80 2 3 -25 46.10 32.80 -2 -3 25 38.20 25.00 1 3 -25 49.80 28.50 1 3 -25 18.00 28.30 1 3 -25 32.90 31.60 -1 -3 25 7.50 22.60 0 3 -25 207.08 52.59 0 3 -25 122.29 44.00 0 3 -25 216.68 54.09 0 -3 25 358.96 54.79 12 2 -25 12.00 12.70 12 2 -25 6.80 25.60 11 2 -25 22.30 26.30 11 2 -25 32.10 15.20 10 2 -25 23.90 12.90 10 2 -25 39.00 26.50 9 2 -25 95.19 30.90 9 2 -25 38.50 16.10 8 2 -25 -5.90 18.80 8 2 -25 1.40 10.80 7 2 -25 38.40 15.10 7 2 -25 30.00 21.20 6 2 -25 19.20 13.50 6 2 -25 0.30 19.80 5 2 -25 -3.80 10.50 5 2 -25 22.00 20.10 5 2 -25 26.90 22.00 4 2 -25 -1.70 22.40 4 2 -25 1.50 17.30 4 2 -25 -5.50 11.10 -4 -2 25 -33.90 17.20 3 2 -25 154.78 42.10 -3 -2 25 304.77 52.49 2 2 -25 -2.70 23.90 2 2 -25 11.20 27.00 -2 -2 25 18.50 25.00 1 2 -25 65.79 34.10 1 2 -25 132.69 41.60 1 2 -25 96.29 41.40 -1 -2 25 185.08 41.80 0 2 -25 148.89 44.90 0 2 -25 158.78 44.00 0 2 -25 206.78 48.00 12 1 -25 -4.00 22.90 12 1 -25 16.70 13.50 11 1 -25 37.10 15.20 11 1 -25 25.40 26.60 10 1 -25 49.70 30.00 10 1 -25 66.39 17.90 9 1 -25 18.90 25.30 9 1 -25 0.20 10.50 8 1 -25 -0.80 10.60 8 1 -25 11.80 21.50 7 1 -25 49.99 26.20 7 1 -25 14.30 12.60 6 1 -25 62.49 18.50 6 1 -25 112.49 32.70 5 1 -25 20.50 13.70 5 1 -25 25.20 21.50 5 1 -25 -8.20 19.60 4 1 -25 245.38 55.89 4 1 -25 426.96 45.80 4 1 -25 366.76 58.79 3 1 -25 77.79 31.80 3 1 -25 36.00 27.10 -3 -1 25 74.29 31.30 2 1 -25 109.29 37.00 2 1 -25 86.49 35.90 -2 -1 25 209.28 42.70 1 1 -25 100.99 35.40 1 1 -25 -20.40 27.40 11 0 -25 -30.50 19.60 11 0 -25 7.70 12.60 10 0 -25 36.20 15.30 10 0 -25 39.20 28.10 9 0 -25 16.50 12.30 9 0 -25 40.90 25.30 8 0 -25 7.20 12.10 8 0 -25 8.80 23.20 7 0 -25 246.78 37.90 7 0 -25 315.77 53.69 6 0 -25 25.30 14.30 6 0 -25 17.70 22.20 6 0 -25 -31.00 15.20 5 0 -25 235.08 35.40 5 0 -25 142.09 40.40 5 0 -25 351.06 51.39 4 0 -25 32.30 25.80 3 0 -25 66.99 32.00 3 0 -25 54.99 31.20 2 0 -25 -7.90 22.80 2 0 -25 1.90 26.40 10 -1 -25 171.88 31.50 10 -1 -25 275.17 51.59 9 -1 -25 2.80 22.70 9 -1 -25 -4.20 11.50 8 -1 -25 234.68 36.60 8 -1 -25 253.87 50.29 7 -1 -25 11.60 23.70 7 -1 -25 7.70 12.20 6 -1 -25 70.59 29.10 6 -1 -25 24.70 23.40 6 -1 -25 66.09 19.10 5 -1 -25 20.80 22.90 5 -1 -25 43.10 24.60 4 -1 -25 46.10 27.20 4 -1 -25 29.30 27.60 3 -1 -25 16.40 26.00 3 -1 -25 -16.60 21.10 8 -2 -25 37.20 16.00 8 -2 -25 8.50 22.70 7 -2 -25 6.10 14.00 7 -2 -25 48.80 26.30 7 -2 -25 -0.40 20.30 6 -2 -25 1.30 11.80 6 -2 -25 10.30 23.30 6 -2 -25 -17.60 17.50 5 -2 -25 14.70 20.90 5 14 -26 69.39 28.70 5 14 -26 173.88 31.20 8 13 -26 74.29 30.60 8 13 -26 76.79 24.70 8 13 -26 76.49 20.70 7 13 -26 18.20 17.50 7 13 -26 12.20 18.40 7 13 -26 0.10 13.20 6 13 -26 9.00 20.40 6 13 -26 8.60 14.50 5 13 -26 15.60 21.60 5 13 -26 19.00 15.90 4 13 -26 9.10 15.10 4 13 -26 -8.90 17.60 3 13 -26 48.60 23.50 3 13 -26 50.49 21.10 2 13 -26 -7.40 14.40 2 13 -26 -6.50 17.20 9 12 -26 1.20 12.70 9 12 -26 8.40 21.10 9 12 -26 -7.10 14.50 8 12 -26 45.80 19.20 8 12 -26 10.30 17.00 8 12 -26 19.10 22.60 7 12 -26 7.40 14.50 7 12 -26 -15.90 17.50 7 12 -26 11.60 15.60 6 12 -26 36.10 20.30 6 12 -26 70.29 27.00 6 12 -26 61.99 21.00 5 12 -26 5.50 17.70 5 12 -26 11.30 17.00 5 12 -26 14.70 20.20 4 12 -26 92.49 29.40 4 12 -26 93.19 25.50 3 12 -26 2.30 18.50 3 12 -26 -1.70 15.40 2 12 -26 -16.00 14.90 2 12 -26 17.00 22.20 10 11 -26 24.50 16.50 10 11 -26 5.40 22.70 9 11 -26 2.60 18.90 9 11 -26 3.60 14.50 8 11 -26 20.60 16.30 8 11 -26 27.40 15.80 8 11 -26 -25.40 16.80 7 11 -26 130.59 31.70 7 11 -26 155.78 30.40 7 11 -26 130.59 34.90 6 11 -26 4.40 15.30 6 11 -26 -28.40 16.60 6 11 -26 -7.20 16.50 5 11 -26 132.09 27.20 5 11 -26 53.49 26.60 5 11 -26 93.69 29.30 4 11 -26 10.30 20.80 4 11 -26 31.30 19.70 4 11 -26 8.10 18.70 3 11 -26 21.50 17.00 3 11 -26 5.40 21.50 3 11 -26 0.60 19.40 2 11 -26 1.70 16.30 2 11 -26 2.50 19.30 1 11 -26 216.28 41.50 1 11 -26 177.08 34.90 1 11 -26 169.88 45.80 10 10 -26 37.60 27.50 10 10 -26 46.50 17.40 9 10 -26 -5.50 13.30 9 10 -26 -15.60 19.40 8 10 -26 24.80 26.50 8 10 -26 85.89 22.70 7 10 -26 28.20 20.50 7 10 -26 31.50 23.70 7 10 -26 25.60 17.30 6 10 -26 6.10 20.50 6 10 -26 22.80 19.10 6 10 -26 15.40 15.80 5 10 -26 34.10 24.20 5 10 -26 49.70 22.50 5 10 -26 45.20 18.60 4 10 -26 92.79 28.90 4 10 -26 44.00 19.00 4 10 -26 88.59 27.50 3 10 -26 16.30 19.30 3 10 -26 3.10 15.00 3 10 -26 -1.10 19.80 2 10 -26 333.17 48.90 2 10 -26 253.97 49.10 1 10 -26 73.89 33.70 1 10 -26 102.89 30.20 1 10 -26 115.19 28.40 11 9 -26 105.99 34.80 11 9 -26 71.19 20.60 11 9 -26 96.89 21.20 10 9 -26 -4.50 13.70 10 9 -26 4.20 22.00 9 9 -26 65.19 29.10 9 9 -26 34.10 18.70 8 9 -26 33.70 16.30 8 9 -26 10.40 20.10 7 9 -26 -6.50 17.60 7 9 -26 3.60 16.50 7 9 -26 -15.00 12.10 6 9 -26 16.00 19.70 6 9 -26 -17.80 14.10 6 9 -26 38.50 20.00 5 9 -26 269.07 51.59 5 9 -26 282.57 51.79 5 9 -26 346.47 46.40 4 9 -26 61.49 26.40 4 9 -26 67.09 27.20 4 9 -26 74.59 22.60 3 9 -26 188.68 42.70 3 9 -26 191.18 40.30 3 9 -26 235.88 38.40 2 9 -26 145.19 34.90 2 9 -26 118.29 36.30 2 9 -26 102.69 36.00 2 9 -26 201.58 34.90 1 9 -26 36.30 22.60 1 9 -26 -1.70 27.60 1 9 -26 27.60 17.30 0 9 -26 110.89 32.00 0 9 -26 57.39 31.50 11 8 -26 23.80 14.80 11 8 -26 29.70 14.60 11 8 -26 33.70 27.00 10 8 -26 1.60 12.70 10 8 -26 12.10 12.70 10 8 -26 47.40 25.70 9 8 -26 4.60 13.30 9 8 -26 29.80 23.40 9 8 -26 38.90 17.90 8 8 -26 132.29 27.00 8 8 -26 167.48 41.00 8 8 -26 196.28 33.00 7 8 -26 13.90 20.30 7 8 -26 -15.30 12.40 6 8 -26 292.87 47.20 6 8 -26 196.68 36.90 6 8 -26 228.98 47.10 5 8 -26 94.49 31.10 5 8 -26 146.89 28.10 5 8 -26 98.89 31.40 4 8 -26 86.79 23.70 4 8 -26 50.49 27.30 4 8 -26 100.89 28.20 3 8 -26 67.69 23.50 3 8 -26 139.89 33.30 3 8 -26 59.49 29.40 2 8 -26 21.90 26.30 2 8 -26 -10.20 14.70 2 8 -26 -5.10 25.10 2 8 -26 -4.60 17.50 1 8 -26 -7.30 27.20 1 8 -26 -5.60 18.70 0 8 -26 -5.70 30.20 0 8 -26 35.10 28.60 11 7 -26 26.50 15.10 11 7 -26 23.00 24.70 10 7 -26 44.30 27.80 10 7 -26 21.10 14.10 9 7 -26 241.58 48.20 9 7 -26 209.88 33.50 9 7 -26 222.48 35.80 8 7 -26 2.50 12.60 8 7 -26 7.50 13.60 8 7 -26 19.80 22.40 7 7 -26 171.18 40.70 7 7 -26 180.18 30.90 7 7 -26 183.78 30.40 6 7 -26 89.19 20.50 6 7 -26 54.29 18.70 6 7 -26 55.39 23.20 5 7 -26 37.90 17.20 5 7 -26 36.70 22.10 5 7 -26 23.80 14.90 5 7 -26 45.70 22.70 4 7 -26 6.30 12.40 4 7 -26 16.30 23.00 4 7 -26 11.70 15.10 4 7 -26 4.00 17.20 3 7 -26 17.10 26.50 3 7 -26 -20.30 20.80 3 7 -26 -8.50 12.40 3 7 -26 -0.60 17.10 3 7 -26 -1.40 11.70 2 7 -26 90.59 23.00 2 7 -26 70.89 30.20 2 7 -26 26.40 27.50 2 7 -26 35.90 20.60 2 7 -26 49.99 19.00 1 7 -26 7.90 20.60 1 7 -26 34.70 29.40 11 6 -26 22.10 14.10 11 6 -26 56.99 30.30 10 6 -26 144.99 40.80 10 6 -26 160.98 29.20 9 6 -26 8.20 12.20 9 6 -26 54.79 28.30 8 6 -26 41.70 14.60 8 6 -26 67.09 28.90 7 6 -26 12.30 12.20 7 6 -26 -13.70 17.10 7 6 -26 -8.00 11.40 6 6 -26 -2.40 12.50 6 6 -26 -10.60 9.50 6 6 -26 11.80 19.00 5 6 -26 7.50 20.70 5 6 -26 7.70 12.00 5 6 -26 2.40 12.60 4 6 -26 47.90 19.00 4 6 -26 32.60 15.40 4 6 -26 3.60 22.70 4 6 -26 31.90 21.90 3 6 -26 37.80 27.10 3 6 -26 53.39 18.80 3 6 -26 43.60 29.90 3 6 -26 65.59 22.20 3 6 -26 83.59 26.20 2 6 -26 83.89 31.90 2 6 -26 137.29 27.80 2 6 -26 145.79 33.80 2 6 -26 83.59 22.70 2 6 -26 104.59 36.00 1 6 -26 -5.60 27.80 1 6 -26 1.60 27.40 1 6 -26 -2.50 24.80 11 5 -26 201.78 31.40 11 5 -26 126.89 38.70 10 5 -26 -28.50 10.30 10 5 -26 19.50 24.20 9 5 -26 -8.80 21.90 9 5 -26 -7.70 11.30 8 5 -26 -0.30 12.70 8 5 -26 2.30 21.20 7 5 -26 -5.20 17.70 7 5 -26 -2.70 11.70 6 5 -26 15.00 12.60 6 5 -26 16.40 20.70 5 5 -26 63.89 26.50 5 5 -26 64.29 19.20 4 5 -26 18.20 19.40 4 5 -26 11.70 13.10 3 5 -26 25.20 22.90 3 5 -26 64.29 18.50 3 5 -26 51.79 27.70 3 5 -26 33.20 27.00 2 5 -26 8.40 25.90 2 5 -26 -11.80 25.10 1 5 -26 29.00 31.90 1 5 -26 -4.40 24.30 1 5 -26 4.70 24.50 11 4 -26 22.90 27.20 11 4 -26 -3.00 11.30 10 4 -26 9.00 23.50 10 4 -26 -4.00 11.00 9 4 -26 19.20 24.50 9 4 -26 38.90 15.80 8 4 -26 -3.60 11.90 8 4 -26 4.00 21.20 7 4 -26 25.50 14.70 7 4 -26 17.50 21.10 6 4 -26 27.30 14.30 6 4 -26 17.20 22.60 5 4 -26 4.30 11.70 5 4 -26 -17.00 19.20 4 4 -26 9.90 19.50 4 4 -26 -8.40 12.20 4 4 -26 30.60 23.70 3 4 -26 16.20 27.00 3 4 -26 39.20 23.30 3 4 -26 56.09 17.90 2 4 -26 48.90 29.90 2 4 -26 67.39 37.10 2 4 -26 5.90 25.40 1 4 -26 8.00 27.20 1 4 -26 3.70 27.00 1 4 -26 12.70 28.70 11 3 -26 -18.70 22.00 11 3 -26 -7.90 11.90 10 3 -26 139.09 25.40 10 3 -26 51.59 27.70 9 3 -26 -4.20 23.80 9 3 -26 8.60 12.30 8 3 -26 19.60 13.40 8 3 -26 10.70 21.30 7 3 -26 -1.50 20.40 7 3 -26 23.50 12.70 6 3 -26 -13.20 11.60 6 3 -26 -3.50 19.30 5 3 -26 -15.70 17.90 5 3 -26 10.30 13.70 4 3 -26 41.40 17.10 4 3 -26 -5.30 19.00 4 3 -26 48.10 27.10 -4 -3 26 19.40 24.30 3 3 -26 61.19 29.80 2 3 -26 13.10 29.40 2 3 -26 31.30 26.80 10 2 -26 17.50 14.20 10 2 -26 65.49 27.70 9 2 -26 -1.80 18.50 9 2 -26 12.70 12.60 8 2 -26 5.10 21.60 8 2 -26 1.20 12.50 7 2 -26 68.59 19.10 7 2 -26 25.10 22.50 6 2 -26 55.19 17.70 6 2 -26 40.50 25.00 5 2 -26 125.79 25.60 5 2 -26 131.39 34.20 5 2 -26 96.49 32.90 4 2 -26 250.07 37.30 4 2 -26 290.07 49.40 4 2 -26 142.99 43.60 -4 -2 26 301.27 60.09 3 2 -26 -0.50 23.70 -3 -2 26 -7.60 23.10 9 1 -26 5.90 21.80 9 1 -26 27.60 13.90 8 1 -26 184.38 31.80 8 1 -26 186.08 44.90 7 1 -26 119.29 36.40 7 1 -26 148.19 26.30 6 1 -26 56.39 25.90 6 1 -26 72.79 18.50 5 1 -26 198.48 30.60 5 1 -26 215.88 42.70 5 1 -26 67.09 32.40 4 1 -26 7.60 22.30 6 11 -27 33.20 20.90 6 11 -27 13.70 22.00 6 11 -27 16.10 17.00 5 11 -27 27.70 23.90 5 11 -27 46.80 19.70 8 10 -27 29.20 26.50 8 10 -27 24.40 16.70 7 10 -27 -7.50 12.90 7 10 -27 -16.90 16.20 7 10 -27 10.80 18.90 6 10 -27 107.79 31.60 6 10 -27 140.19 29.90 6 10 -27 53.69 24.40 5 10 -27 130.09 32.80 5 10 -27 135.39 29.00 5 10 -27 94.79 31.60 4 10 -27 52.19 25.20 4 10 -27 50.29 21.40 8 9 -27 4.90 23.10 8 9 -27 14.20 18.00 7 9 -27 84.09 23.60 7 9 -27 17.70 24.50 6 9 -27 164.98 32.10 6 9 -27 142.99 35.40 5 9 -27 16.50 20.40 5 9 -27 27.50 22.90 5 9 -27 -11.20 14.10 4 9 -27 138.09 36.40 4 9 -27 108.69 34.30 4 9 -27 146.99 31.30 3 9 -27 6.60 17.00 3 9 -27 -4.90 17.10 9 8 -27 124.39 24.90 9 8 -27 95.79 34.10 9 8 -27 93.19 23.40 8 8 -27 43.30 25.40 8 8 -27 15.60 14.10 8 8 -27 75.99 19.60 7 8 -27 202.98 29.80 7 8 -27 173.98 30.80 7 8 -27 133.79 37.60 6 8 -27 5.50 13.80 6 8 -27 23.60 13.90 6 8 -27 3.80 19.30 5 8 -27 31.20 14.50 5 8 -27 30.10 18.10 5 8 -27 22.10 22.70 5 8 -27 -0.40 20.60 4 8 -27 22.40 18.80 4 8 -27 23.90 24.20 4 8 -27 7.70 19.70 4 8 -27 9.60 13.70 3 8 -27 6.50 25.40 3 8 -27 10.30 13.70 3 8 -27 -1.90 15.10 3 8 -27 7.00 19.60 9 7 -27 6.00 13.70 9 7 -27 -7.70 20.50 8 7 -27 49.00 17.00 8 7 -27 36.10 25.10 8 7 -27 47.50 19.20 7 7 -27 13.70 21.10 7 7 -27 10.30 13.40 7 7 -27 3.00 13.30 6 7 -27 -5.90 19.20 6 7 -27 28.20 14.60 6 7 -27 2.10 12.30 5 7 -27 58.29 19.90 5 7 -27 31.00 16.70 5 7 -27 65.79 27.80 4 7 -27 1.70 19.50 4 7 -27 -1.40 13.90 4 7 -27 -10.00 11.70 4 7 -27 -33.80 19.60 3 7 -27 78.59 32.50 3 7 -27 73.49 35.50 3 7 -27 144.49 28.00 3 7 -27 72.09 22.00 3 7 -27 147.39 33.90 9 6 -27 9.80 11.90 9 6 -27 1.60 22.10 8 6 -27 -4.40 22.00 8 6 -27 16.90 13.20 7 6 -27 -17.90 18.70 7 6 -27 -2.30 11.10 6 6 -27 37.10 16.10 6 6 -27 89.79 30.00 5 6 -27 4.00 20.70 5 6 -27 7.80 13.20 4 6 -27 37.00 17.00 4 6 -27 30.40 22.30 9 5 -27 21.10 14.60 9 5 -27 29.70 25.50 8 5 -27 7.70 13.90 8 5 -27 34.60 25.60 7 5 -27 32.40 24.50 7 5 -27 36.40 17.50 6 5 -27 -0.60 11.90 6 5 -27 20.80 21.70 5 5 -27 28.10 15.90 5 5 -27 28.90 23.00 4 5 -27 -30.80 17.90 4 5 -27 -8.90 12.70 4 5 -27 5.80 26.10 8 4 -27 -2.20 23.10 8 4 -27 70.09 20.30 7 4 -27 7.40 13.00 7 4 -27 4.80 23.40 6 4 -27 0.90 14.10 6 4 -27 12.30 24.70 5 4 -27 -5.00 13.80 5 4 -27 3.60 20.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 18128 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Er1 Er 0.27331(2) 0.84504(2) 0.97296(2) 0.02894(10) Uani 1 1 d D . . . . Er2 Er 0.15524(2) 0.54818(2) 0.62491(2) 0.02948(10) Uani 1 1 d D . . . . Nd1 Nd 0.20836(2) 0.68965(2) 0.80160(2) 0.02795(11) Uani 1 1 d . . . . . O1 O 0.3322(3) 0.9445(2) 1.0707(2) 0.0381(12) Uani 1 1 d . . . . . O2 O 0.3813(4) 1.0645(3) 1.1185(3) 0.0517(15) Uani 1 1 d . . . . . O3 O 0.3149(3) 0.8101(2) 0.8827(2) 0.0309(11) Uani 1 1 d . . . . . O4 O 0.3512(3) 0.7032(2) 0.7932(2) 0.0310(11) Uani 1 1 d . . . . . O5 O 0.1859(3) 0.9311(3) 0.9702(2) 0.0376(12) Uani 1 1 d . . . . . O6 O 0.1477(3) 0.7951(2) 0.8793(2) 0.0351(12) Uani 1 1 d . . . . . O7 O 0.0916(3) 0.5969(2) 0.7016(2) 0.0312(11) Uani 1 1 d . . . . . O8 O 0.0617(3) 0.4543(2) 0.6153(2) 0.0346(12) Uani 1 1 d . . . . . O9 O 0.2165(3) 0.7942(2) 1.0303(2) 0.0347(12) Uani 1 1 d . . . . . O10 O 0.2576(3) 0.7188(2) 0.9242(2) 0.0287(11) Uani 1 1 d . . . . . O11 O 0.2450(3) 0.5634(2) 0.7328(2) 0.0301(11) Uani 1 1 d . . . . . O12 O 0.2655(3) 0.4823(3) 0.6188(2) 0.0341(12) Uani 1 1 d . . . . . O13 O 0.1260(3) 0.4788(3) 0.5149(2) 0.0377(12) Uani 1 1 d . . . . . O14 O 0.1953(4) 0.4436(3) 0.4446(3) 0.0489(14) Uani 1 1 d . . . . . O15 O 0.2068(3) 0.6713(2) 0.6822(2) 0.0331(11) Uani 1 1 d . . . . . O16 O 0.1913(3) 0.7967(3) 0.7664(2) 0.0384(13) Uani 1 1 d . . . . . O17 O 0.4059(3) 0.8189(2) 1.0268(2) 0.0321(11) Uani 1 1 d G . . . . H17A H 0.429107 0.828231 1.068131 0.048 Uiso 1 1 d DG U . . . H17B H 0.437455 0.789572 1.010080 0.048 Uiso 1 1 d DG U . . . O18 O 0.0338(3) 0.5906(3) 0.5708(2) 0.0370(12) Uani 1 1 d G . . . . H18A H -0.012564 0.563238 0.539782 0.056 Uiso 1 1 d DG U . . . H18B H 0.016531 0.631809 0.586620 0.056 Uiso 1 1 d DG U . . . N1 N 0.3618(4) 0.9399(3) 0.9664(3) 0.0314(14) Uani 1 1 d . . . . . N2 N 0.0339(4) 0.7008(3) 0.7726(3) 0.0341(14) Uani 1 1 d . . . . . N3 N 0.3031(4) 0.6017(3) 0.8600(3) 0.0260(12) Uani 1 1 d . . . . . N4 N 0.2226(4) 0.6070(3) 0.5730(3) 0.0326(14) Uani 1 1 d . . . . . N5 N 0.1172(4) 0.5960(3) 0.8315(3) 0.0307(14) Uani 1 1 d . . . . . C1 C 0.3618(5) 1.0061(4) 1.0725(4) 0.0393(19) Uani 1 1 d . . . . . C2 C 0.3759(5) 1.0066(4) 1.0122(4) 0.0358(18) Uani 1 1 d . . . . . C3 C 0.4063(5) 1.0673(4) 1.0027(4) 0.0384(19) Uani 1 1 d . . . . . H3 H 0.413060 1.114741 1.033652 0.046 Uiso 1 1 calc R U . . . C4 C 0.4266(5) 1.0589(4) 0.9487(4) 0.042(2) Uani 1 1 d . . . . . H4 H 0.446261 1.100552 0.941380 0.050 Uiso 1 1 calc R U . . . C5 C 0.4183(5) 0.9888(4) 0.9044(4) 0.0379(18) Uani 1 1 d . . . . . H5 H 0.435396 0.981473 0.867855 0.045 Uiso 1 1 calc R U . . . C6 C 0.3843(5) 0.9304(4) 0.9154(4) 0.0334(17) Uani 1 1 d . . . . . C7 C 0.3697(5) 0.8509(4) 0.8738(3) 0.0303(16) Uani 1 1 d . . . . . C8 C 0.4153(5) 0.8263(4) 0.8332(3) 0.0319(17) Uani 1 1 d . . . . . H8 H 0.453407 0.860743 0.829219 0.038 Uiso 1 1 calc R U . . . C9 C 0.4075(5) 0.7505(4) 0.7968(3) 0.0304(16) Uani 1 1 d . . . . . C10 C 0.4666(5) 0.7268(4) 0.7613(3) 0.0341(17) Uani 1 1 d . . . . . C11 C 0.4407(5) 0.6608(4) 0.7105(3) 0.0354(17) Uani 1 1 d . . . . . H11 H 0.387329 0.631878 0.701511 0.042 Uiso 1 1 calc R U . . . C12 C 0.4909(5) 0.6353(4) 0.6719(3) 0.0393(19) Uani 1 1 d . . . . . C13 C 0.4654(6) 0.5688(4) 0.6191(4) 0.043(2) Uani 1 1 d . . . . . H13 H 0.411602 0.539685 0.608849 0.051 Uiso 1 1 calc R U . . . C14 C 0.5147(6) 0.5450(5) 0.5825(4) 0.053(2) Uani 1 1 d . . . . . H14 H 0.496083 0.499265 0.547735 0.064 Uiso 1 1 calc R U . . . C15 C 0.5931(6) 0.5877(5) 0.5958(4) 0.056(2) Uani 1 1 d . . . . . H15 H 0.628299 0.570568 0.570452 0.067 Uiso 1 1 calc R U . . . C16 C 0.6197(6) 0.6543(5) 0.6452(4) 0.055(2) Uani 1 1 d . . . . . H16 H 0.671678 0.684047 0.652439 0.066 Uiso 1 1 calc R U . . . C17 C 0.5705(5) 0.6790(4) 0.6854(4) 0.0429(19) Uani 1 1 d . . . . . C18 C 0.5973(6) 0.7452(5) 0.7391(4) 0.050(2) Uani 1 1 d . . . . . H18 H 0.651568 0.773994 0.749772 0.060 Uiso 1 1 calc R U . . . C19 C 0.5472(5) 0.7687(5) 0.7758(4) 0.045(2) Uani 1 1 d . . . . . H19 H 0.566549 0.813591 0.811501 0.054 Uiso 1 1 calc R U . . . C20 C 0.1543(5) 1.0695(4) 1.0071(4) 0.0425(19) Uani 1 1 d . . . . . H20 H 0.211707 1.058598 1.020900 0.051 Uiso 1 1 calc R U . . . C21 C 0.1392(6) 1.1425(4) 1.0340(4) 0.048(2) Uani 1 1 d . . . . . C22 C 0.2077(6) 1.1990(4) 1.0800(4) 0.057(2) Uani 1 1 d . . . . . H22 H 0.265425 1.188882 1.094241 0.068 Uiso 1 1 calc R U . . . C23 C 0.1902(7) 1.2680(4) 1.1038(5) 0.065(3) Uani 1 1 d . . . . . H23 H 0.235923 1.306408 1.134030 0.078 Uiso 1 1 calc R U . . . C24 C 0.1047(7) 1.2823(5) 1.0837(5) 0.072(3) Uani 1 1 d . . . . . H24 H 0.093463 1.330492 1.101174 0.087 Uiso 1 1 calc R U . . . C25 C 0.0380(7) 1.2298(4) 1.0403(4) 0.057(3) Uani 1 1 d . . . . . H25 H -0.019360 1.241051 1.027727 0.068 Uiso 1 1 calc R U . . . C26 C 0.0535(6) 1.1576(4) 1.0136(4) 0.046(2) Uani 1 1 d . . . . . C27 C -0.0131(5) 1.0995(4) 0.9669(4) 0.0418(19) Uani 1 1 d . . . . . H27 H -0.071086 1.108907 0.952449 0.050 Uiso 1 1 calc R U . . . C28 C 0.0037(5) 1.0311(4) 0.9425(4) 0.0386(18) Uani 1 1 d . . . . . H28 H -0.042254 0.993347 0.911515 0.046 Uiso 1 1 calc R U . . . C29 C 0.0896(5) 1.0156(4) 0.9627(4) 0.0351(17) Uani 1 1 d . . . . . C30 C 0.1120(5) 0.9410(4) 0.9391(4) 0.0367(18) Uani 1 1 d . . . . . C31 C 0.0547(5) 0.8855(4) 0.8854(4) 0.0375(18) Uani 1 1 d . . . . . H31 H -0.001274 0.895323 0.864923 0.045 Uiso 1 1 calc R U . . . C32 C 0.0748(5) 0.8158(4) 0.8598(4) 0.0361(18) Uani 1 1 d . . . . . C33 C 0.0052(5) 0.7584(4) 0.8052(4) 0.0404(19) Uani 1 1 d . . . . . C34 C -0.0822(6) 0.7619(5) 0.7926(4) 0.058(3) Uani 1 1 d . U . . . H34 H -0.100765 0.803019 0.817241 0.070 Uiso 1 1 calc R U . . . C35 C -0.1415(6) 0.7052(5) 0.7441(4) 0.065(3) Uani 1 1 d . U . . . H35 H -0.201969 0.706916 0.734593 0.078 Uiso 1 1 calc R U . . . C36 C -0.1143(5) 0.6455(4) 0.7090(4) 0.048(2) Uani 1 1 d . . . . . H36 H -0.154958 0.606068 0.674668 0.057 Uiso 1 1 calc R U . . . C37 C -0.0251(5) 0.6447(4) 0.7254(3) 0.0320(16) Uani 1 1 d . . . . . C38 C 0.0111(5) 0.5830(4) 0.6930(3) 0.0337(17) Uani 1 1 d . . . . . C39 C -0.0393(5) 0.5154(4) 0.6586(3) 0.0308(16) Uani 1 1 d . . . . . H39 H -0.097678 0.510206 0.657197 0.037 Uiso 1 1 calc R U . . . C40 C -0.0095(5) 0.4517(4) 0.6247(3) 0.0347(17) Uani 1 1 d . . . . . C41 C -0.0624(5) 0.3785(4) 0.5982(4) 0.0390(18) Uani 1 1 d . . . . . C42 C -0.0554(5) 0.3265(4) 0.5452(4) 0.0402(19) Uani 1 1 d . . . . . H42 H -0.016742 0.338564 0.525958 0.048 Uiso 1 1 calc R U . . . C43 C -0.1032(5) 0.2561(4) 0.5184(4) 0.042(2) Uani 1 1 d . . . . . C44 C -0.0983(6) 0.2031(4) 0.4628(4) 0.050(2) Uani 1 1 d . . . . . H44 H -0.060372 0.214705 0.442850 0.060 Uiso 1 1 calc R U . . . C45 C -0.1465(7) 0.1360(5) 0.4373(4) 0.057(2) Uani 1 1 d . . . . . H45 H -0.142271 0.100993 0.399597 0.068 Uiso 1 1 calc R U . . . C46 C -0.2019(6) 0.1179(5) 0.4655(5) 0.060(3) Uani 1 1 d . . . . . H46 H -0.235572 0.070479 0.447123 0.072 Uiso 1 1 calc R U . . . C47 C -0.2084(6) 0.1667(4) 0.5187(5) 0.053(2) Uani 1 1 d . . . . . H47 H -0.246639 0.152922 0.537522 0.064 Uiso 1 1 calc R U . . . C48 C -0.1604(5) 0.2383(4) 0.5477(4) 0.0422(19) Uani 1 1 d . . . . . C49 C -0.1664(6) 0.2923(4) 0.6026(4) 0.048(2) Uani 1 1 d . . . . . H49 H -0.203185 0.280576 0.623345 0.058 Uiso 1 1 calc R U . . . C50 C -0.1202(5) 0.3612(4) 0.6266(4) 0.044(2) Uani 1 1 d . . . . . H50 H -0.127180 0.397468 0.662539 0.053 Uiso 1 1 calc R U . . . C51 C 0.1475(5) 0.7726(4) 1.1165(4) 0.0413(19) Uani 1 1 d . . . . . H51 H 0.131138 0.809268 1.098466 0.050 Uiso 1 1 calc R U . . . C52 C 0.1130(6) 0.7653(5) 1.1624(4) 0.051(2) Uani 1 1 d . . . . . C53 C 0.0544(7) 0.8088(6) 1.1811(5) 0.067(3) Uani 1 1 d . . . . . H53 H 0.037376 0.845286 1.162905 0.080 Uiso 1 1 calc R U . . . C54 C 0.0210(8) 0.8000(7) 1.2252(6) 0.086(4) Uani 1 1 d . . . . . H54 H -0.018198 0.830703 1.238001 0.103 Uiso 1 1 calc R U . . . C55 C 0.0446(9) 0.7453(7) 1.2519(6) 0.094(4) Uani 1 1 d . . . . . H55 H 0.020022 0.738566 1.281748 0.113 Uiso 1 1 calc R U . . . C56 C 0.1027(8) 0.7020(6) 1.2351(5) 0.073(3) Uani 1 1 d . . . . . H56 H 0.118723 0.665319 1.253246 0.087 Uiso 1 1 calc R U . . . C57 C 0.1388(6) 0.7121(5) 1.1902(4) 0.053(2) Uani 1 1 d . . . . . C58 C 0.1992(6) 0.6693(5) 1.1719(4) 0.053(2) Uani 1 1 d . . . . . H58 H 0.218750 0.634417 1.191543 0.063 Uiso 1 1 calc R U . . . C59 C 0.2298(6) 0.6771(4) 1.1266(4) 0.044(2) Uani 1 1 d . . . . . H59 H 0.269890 0.647005 1.114429 0.053 Uiso 1 1 calc R U . . . C60 C 0.2032(5) 0.7295(4) 1.0970(3) 0.0360(17) Uani 1 1 d . . . . . C61 C 0.2334(5) 0.7378(4) 1.0454(3) 0.0336(17) Uani 1 1 d . . . . . C62 C 0.2717(5) 0.6824(4) 1.0132(3) 0.0285(16) Uani 1 1 d . . . . . H62 H 0.292214 0.647527 1.032516 0.034 Uiso 1 1 calc R U . . . C63 C 0.2813(5) 0.6757(3) 0.9559(3) 0.0292(16) Uani 1 1 d . . . . . C64 C 0.3180(4) 0.6128(3) 0.9225(3) 0.0273(15) Uani 1 1 d . . . . . C65 C 0.3676(5) 0.5706(4) 0.9547(4) 0.0336(17) Uani 1 1 d . . . . . H65 H 0.378464 0.580533 0.999305 0.040 Uiso 1 1 calc R U . . . C66 C 0.3995(5) 0.5154(4) 0.9204(3) 0.0384(19) Uani 1 1 d . . . . . H66 H 0.433662 0.486169 0.941018 0.046 Uiso 1 1 calc R U . . . C67 C 0.3824(5) 0.5019(4) 0.8561(4) 0.0369(18) Uani 1 1 d . . . . . H67 H 0.403136 0.462327 0.831444 0.044 Uiso 1 1 calc R U . . . C68 C 0.3343(5) 0.5466(3) 0.8270(3) 0.0289(16) Uani 1 1 d . . . . . C69 C 0.3074(5) 0.5321(3) 0.7562(3) 0.0289(16) Uani 1 1 d . . . . . C70 C 0.3503(5) 0.4857(4) 0.7218(3) 0.0355(18) Uani 1 1 d . . . . . H70 H 0.398983 0.469076 0.745427 0.043 Uiso 1 1 calc R U . . . C71 C 0.3272(5) 0.4616(4) 0.6547(3) 0.0341(17) Uani 1 1 d . . . . . C72 C 0.3754(5) 0.4079(4) 0.6222(4) 0.0371(18) Uani 1 1 d . . . . . C73 C 0.4494(5) 0.3874(4) 0.6559(4) 0.043(2) Uani 1 1 d . . . . . H73 H 0.471445 0.407735 0.701754 0.052 Uiso 1 1 calc R U . . . C74 C 0.4929(6) 0.3373(4) 0.6239(4) 0.045(2) Uani 1 1 d . . . . . C75 C 0.5695(7) 0.3178(6) 0.6583(5) 0.068(3) Uani 1 1 d . . . . . H75 H 0.592990 0.339693 0.704112 0.082 Uiso 1 1 calc R U . . . C76 C 0.6110(7) 0.2676(6) 0.6269(6) 0.075(3) Uani 1 1 d . . . . . H76 H 0.662144 0.253757 0.650664 0.090 Uiso 1 1 calc R U . . . C77 C 0.5771(8) 0.2369(6) 0.5593(6) 0.078(3) Uani 1 1 d . . . . . H77 H 0.605721 0.201768 0.537641 0.094 Uiso 1 1 calc R U . . . C78 C 0.5044(6) 0.2558(5) 0.5237(5) 0.057(2) Uani 1 1 d . . . . . H78 H 0.482892 0.234313 0.477844 0.068 Uiso 1 1 calc R U . . . C79 C 0.4611(6) 0.3079(4) 0.5557(4) 0.047(2) Uani 1 1 d . . . . . C80 C 0.3846(6) 0.3285(4) 0.5217(4) 0.047(2) Uani 1 1 d . . . . . H80 H 0.361826 0.307982 0.475784 0.057 Uiso 1 1 calc R U . . . C81 C 0.3424(6) 0.3780(4) 0.5537(4) 0.0410(19) Uani 1 1 d . . . . . H81 H 0.291300 0.391964 0.530004 0.049 Uiso 1 1 calc R U . . . C82 C 0.1800(5) 0.4881(4) 0.4884(3) 0.0385(19) Uani 1 1 d . . . . . C83 C 0.2294(5) 0.5657(4) 0.5171(4) 0.0417(19) Uani 1 1 d . . . . . C84 C 0.2780(6) 0.5933(5) 0.4889(4) 0.052(2) Uani 1 1 d . . . . . H84 H 0.285268 0.563226 0.450313 0.062 Uiso 1 1 calc R U . . . C85 C 0.3156(6) 0.6655(5) 0.5180(5) 0.060(3) Uani 1 1 d . . . . . H85 H 0.349012 0.685732 0.499197 0.072 Uiso 1 1 calc R U . . . C86 C 0.3056(6) 0.7092(5) 0.5745(4) 0.052(2) Uani 1 1 d . . . . . H86 H 0.331095 0.759298 0.594480 0.062 Uiso 1 1 calc R U . . . C87 C 0.2577(5) 0.6779(4) 0.6007(4) 0.0416(19) Uani 1 1 d . . . . . C88 C 0.2394(5) 0.7144(4) 0.6602(3) 0.0360(18) Uani 1 1 d . . . . . C89 C 0.2520(5) 0.7899(4) 0.6872(4) 0.0359(18) Uani 1 1 d . . . . . H89 H 0.280322 0.817316 0.670113 0.043 Uiso 1 1 calc R U . . . C90 C 0.2258(5) 0.8277(4) 0.7379(4) 0.045(2) Uani 1 1 d . U . . . C91 C 0.2340(6) 0.9096(4) 0.7592(4) 0.053(2) Uani 1 1 d . U . . . C92 C 0.2896(7) 0.9501(5) 0.7428(5) 0.073(2) Uani 1 1 d . U . . . H92 H 0.318682 0.924609 0.715094 0.088 Uiso 1 1 calc R U . . . C93 C 0.3033(9) 1.0256(5) 0.7655(6) 0.088(3) Uani 1 1 d . U . . . H93 H 0.341664 1.051245 0.753686 0.106 Uiso 1 1 calc R U . . . C94 C 0.2628(9) 1.0623(6) 0.8038(6) 0.095(3) Uani 1 1 d . U . . . C95 C 0.2821(11) 1.1449(7) 0.8268(7) 0.114(3) Uani 1 1 d . U . . . H95 H 0.322192 1.170947 0.816644 0.136 Uiso 1 1 calc R U . . . C96 C 0.2378(11) 1.1756(8) 0.8617(8) 0.122(4) Uani 1 1 d . U . . . H96 H 0.247237 1.227541 0.878919 0.146 Uiso 1 1 calc R U . . . C97 C 0.1766(11) 1.1393(7) 0.8768(7) 0.118(3) Uani 1 1 d . U . . . H97 H 0.146928 1.167210 0.902854 0.142 Uiso 1 1 calc R U . . . C98 C 0.1584(10) 1.0621(7) 0.8540(6) 0.106(3) Uani 1 1 d . U . . . H98 H 0.115126 1.037791 0.862621 0.127 Uiso 1 1 calc R U . . . C99 C 0.2039(9) 1.0247(6) 0.8200(6) 0.090(2) Uani 1 1 d . U . . . C100 C 0.1925(7) 0.9456(5) 0.7977(5) 0.071(3) Uani 1 1 d . . . . . H100 H 0.155700 0.919397 0.810296 0.085 Uiso 1 1 calc R U . . . C101 C 0.1078(5) 0.5227(4) 0.8026(3) 0.0330(17) Uani 1 1 d . . . . . H101 H 0.132667 0.503919 0.770210 0.040 Uiso 1 1 calc R U . . . C102 C 0.0639(5) 0.4741(4) 0.8180(4) 0.042(2) Uani 1 1 d . . . . . H102 H 0.057752 0.422981 0.796132 0.050 Uiso 1 1 calc R U . . . C103 C 0.0293(6) 0.5005(4) 0.8653(4) 0.050(2) Uani 1 1 d . . . . . H103 H -0.000680 0.467771 0.877003 0.060 Uiso 1 1 calc R U . . . C104 C 0.0381(6) 0.5744(4) 0.8955(4) 0.044(2) Uani 1 1 d . . . . . H104 H 0.014228 0.593982 0.928390 0.053 Uiso 1 1 calc R U . . . C105 C 0.0821(5) 0.6197(4) 0.8773(4) 0.0366(18) Uani 1 1 d . . . . . H105 H 0.088001 0.670991 0.898454 0.044 Uiso 1 1 calc R U . . . O19 O 0.4674(5) 0.5860(4) 1.1904(3) 0.077(2) Uani 1 1 d . . . . . O20 O 0.3663(4) 0.5587(3) 1.0967(3) 0.0591(17) Uani 1 1 d . . . . . O21 O 0.4921(4) 0.6148(3) 1.1150(3) 0.0576(16) Uani 1 1 d . . . . . N6 N 0.4411(5) 0.5855(4) 1.1339(3) 0.0481(18) Uani 1 1 d . . . . . N1S N 0.5127(4) 0.7238(4) 0.9904(3) 0.0443(17) Uani 1 1 d . . . . . C1S C 0.5142(7) 0.7099(5) 0.9326(5) 0.062(3) Uani 1 1 d . . . . . H1S H 0.479938 0.734426 0.906758 0.074 Uiso 1 1 calc R U . . . C2S C 0.5622(8) 0.6622(7) 0.9069(5) 0.085(4) Uani 1 1 d . . . . . H2S H 0.561356 0.654119 0.864350 0.103 Uiso 1 1 calc R U . . . C3S C 0.6114(8) 0.6260(6) 0.9430(6) 0.085(4) Uani 1 1 d . . . . . H3S H 0.645448 0.592406 0.926076 0.102 Uiso 1 1 calc R U . . . C4S C 0.6110(7) 0.6389(6) 1.0034(6) 0.079(3) Uani 1 1 d . . . . . H4S H 0.644105 0.614329 1.029749 0.095 Uiso 1 1 calc R U . . . C5S C 0.5606(7) 0.6894(6) 1.0259(5) 0.070(3) Uani 1 1 d . . . . . H5S H 0.560802 0.699478 1.068575 0.084 Uiso 1 1 calc R U . . . N2S N 0.4415(10) 0.8380(8) 1.1538(5) 0.064(4) Uani 0.729(14) 1 d G U P A 1 C6S C 0.4593(9) 0.7751(7) 1.1678(5) 0.067(4) Uani 0.729(14) 1 d G U P A 1 H6SA H 0.483763 0.739556 1.142471 0.080 Uiso 0.729(14) 1 calc R U P A 1 C7S C 0.4414(8) 0.7643(5) 1.2188(5) 0.064(4) Uani 0.729(14) 1 d G U P A 1 H7SA H 0.453590 0.721316 1.228295 0.077 Uiso 0.729(14) 1 calc R U P A 1 C8S C 0.4056(9) 0.8164(6) 1.2558(5) 0.082(5) Uani 0.729(14) 1 d G U P A 1 H8SA H 0.393399 0.808969 1.290622 0.099 Uiso 0.729(14) 1 calc R U P A 1 C9S C 0.3878(9) 0.8793(6) 1.2418(5) 0.091(5) Uani 0.729(14) 1 d G U P A 1 H9SA H 0.363380 0.914861 1.267126 0.110 Uiso 0.729(14) 1 calc R U P A 1 C10S C 0.4057(10) 0.8901(6) 1.1908(5) 0.082(5) Uani 0.729(14) 1 d G U P A 1 H10A H 0.393552 0.933101 1.181302 0.099 Uiso 0.729(14) 1 calc R U P A 1 N12S N 0.439(3) 0.846(2) 1.1520(13) 0.073(9) Uani 0.271(14) 1 d G U P A 2 C56S C 0.453(3) 0.7848(18) 1.1702(16) 0.067(9) Uani 0.271(14) 1 d G U P A 2 H56A H 0.448495 0.738393 1.138659 0.080 Uiso 0.271(14) 1 calc R U P A 2 C57S C 0.473(2) 0.7919(17) 1.2347(18) 0.093(9) Uani 0.271(14) 1 d G U P A 2 H57A H 0.482962 0.750415 1.247110 0.111 Uiso 0.271(14) 1 calc R U P A 2 C58S C 0.479(3) 0.860(2) 1.2809(13) 0.105(9) Uani 0.271(14) 1 d G U P A 2 H58A H 0.493472 0.864699 1.324906 0.126 Uiso 0.271(14) 1 calc R U P A 2 C59S C 0.465(3) 0.9206(17) 1.2627(15) 0.106(10) Uani 0.271(14) 1 d G U P A 2 H59A H 0.469515 0.966962 1.294250 0.127 Uiso 0.271(14) 1 calc R U P A 2 C60S C 0.445(3) 0.9134(19) 1.1982(17) 0.084(9) Uani 0.271(14) 1 d G U P A 2 H60A H 0.435049 0.954942 1.185799 0.101 Uiso 0.271(14) 1 calc R U P A 2 N3S N -0.0345(4) 0.7162(3) 0.6079(3) 0.0456(17) Uani 1 1 d . U . . . C11S C -0.1031(6) 0.7129(5) 0.5574(4) 0.057(2) Uani 1 1 d . U . . . H11S H -0.129864 0.666491 0.525114 0.069 Uiso 1 1 calc R U . . . C12S C -0.1373(7) 0.7741(5) 0.5497(5) 0.068(3) Uani 1 1 d . U . . . H12S H -0.185552 0.769760 0.512292 0.082 Uiso 1 1 calc R U . . . C13S C -0.1010(7) 0.8409(5) 0.5966(5) 0.070(3) Uani 1 1 d . U . . . H13S H -0.123733 0.883706 0.592364 0.084 Uiso 1 1 calc R U . . . C14S C -0.0314(6) 0.8454(5) 0.6497(5) 0.056(2) Uani 1 1 d . U . . . H14S H -0.004714 0.891093 0.683252 0.068 Uiso 1 1 calc R U . . . C15S C -0.0006(6) 0.7809(5) 0.6533(4) 0.048(2) Uani 1 1 d . U . . . H15S H 0.047346 0.783761 0.690444 0.058 Uiso 1 1 calc R U . . . N4S N 0.5885(6) 0.9190(7) 0.6624(8) 0.145(7) Uani 0.757(14) 1 d G U P B 1 C16S C 0.5244(8) 0.9172(7) 0.6058(6) 0.103(5) Uani 0.757(14) 1 d G U P B 1 H16A H 0.539956 0.920710 0.570955 0.124 Uiso 0.757(14) 1 calc R U P B 1 C17S C 0.4374(7) 0.9101(7) 0.6002(5) 0.087(5) Uani 0.757(14) 1 d G U P B 1 H17C H 0.393557 0.908859 0.561561 0.105 Uiso 0.757(14) 1 calc R U P B 1 C18S C 0.4146(7) 0.9049(7) 0.6513(6) 0.095(5) Uani 0.757(14) 1 d G U P B 1 H18C H 0.355126 0.900129 0.647448 0.114 Uiso 0.757(14) 1 calc R U P B 1 C19S C 0.4787(10) 0.9068(8) 0.7079(6) 0.129(6) Uani 0.757(14) 1 d G U P B 1 H19A H 0.463095 0.903249 0.742730 0.155 Uiso 0.757(14) 1 calc R U P B 1 C20S C 0.5657(8) 0.9138(8) 0.7134(7) 0.137(7) Uani 0.757(14) 1 d G U P B 1 H20A H 0.609494 0.915100 0.752124 0.165 Uiso 0.757(14) 1 calc R U P B 1 N14S N 0.582(2) 0.911(2) 0.623(2) 0.112(10) Uani 0.243(14) 1 d G U P B 2 C66S C 0.513(3) 0.947(2) 0.604(2) 0.104(9) Uani 0.243(14) 1 d G U P B 2 H66A H 0.518173 0.980191 0.582298 0.125 Uiso 0.243(14) 1 calc R U P B 2 C67S C 0.437(3) 0.936(2) 0.616(2) 0.091(9) Uani 0.243(14) 1 d G U P B 2 H67A H 0.389956 0.960909 0.602158 0.109 Uiso 0.243(14) 1 calc R U P B 2 C68S C 0.429(3) 0.888(3) 0.647(2) 0.106(9) Uani 0.243(14) 1 d G U P B 2 H68A H 0.377164 0.880123 0.655098 0.127 Uiso 0.243(14) 1 calc R U P B 2 C69S C 0.498(3) 0.851(2) 0.667(2) 0.124(10) Uani 0.243(14) 1 d G U P B 2 H69A H 0.492588 0.818618 0.688179 0.149 Uiso 0.243(14) 1 calc R U P B 2 C70S C 0.574(3) 0.863(2) 0.655(2) 0.127(10) Uani 0.243(14) 1 d G U P B 2 H70A H 0.620805 0.837899 0.668319 0.153 Uiso 0.243(14) 1 calc R U P B 2 N5S N 0.7990(8) 0.8878(6) 0.7894(6) 0.109(4) Uani 1 1 d . U . . . C21S C 0.8335(9) 0.9056(7) 0.7500(7) 0.098(4) Uani 1 1 d . U . . . H21S H 0.854159 0.868338 0.723041 0.118 Uiso 1 1 calc R U . . . C22S C 0.7724(8) 0.9409(8) 0.8255(6) 0.089(3) Uani 1 1 d . U . . . H22S H 0.748100 0.930351 0.854181 0.106 Uiso 1 1 calc R U . . . C23S C 0.7766(7) 1.0096(7) 0.8255(5) 0.084(3) Uani 1 1 d . U . . . H23S H 0.756755 1.045872 0.853859 0.101 Uiso 1 1 calc R U . . . C24S C 0.8094(9) 1.0266(7) 0.7845(6) 0.095(4) Uani 1 1 d . U . . . H24S H 0.810705 1.074165 0.782102 0.114 Uiso 1 1 calc R U . . . C25S C 0.8406(8) 0.9725(7) 0.7465(6) 0.082(3) Uani 1 1 d . U . . . H25S H 0.866552 0.982404 0.718460 0.099 Uiso 1 1 calc R U . . . N6S N 0.6539(8) 0.5078(8) 0.7527(9) 0.153(5) Uani 1 1 d . U . . . C26S C 0.6868(11) 0.4931(9) 0.7008(9) 0.132(5) Uani 1 1 d . U . . . H26S H 0.645069 0.479835 0.658469 0.159 Uiso 1 1 calc R U . . . C27S C 0.7657(8) 0.4959(7) 0.7056(6) 0.096(4) Uani 1 1 d . U . . . H27S H 0.783280 0.486108 0.669129 0.115 Uiso 1 1 calc R U . . . C28S C 0.8205(7) 0.5129(6) 0.7632(5) 0.069(3) Uani 1 1 d . U . . . H28S H 0.880109 0.521513 0.768256 0.083 Uiso 1 1 calc R U . . . C29S C 0.8042(7) 0.5199(5) 0.8164(5) 0.060(2) Uani 1 1 d . U . . . H29S H 0.849847 0.527645 0.856210 0.072 Uiso 1 1 calc R U . . . C30S C 0.7196(9) 0.5155(6) 0.8123(7) 0.099(4) Uani 1 1 d . U . . . H30S H 0.704618 0.517637 0.848797 0.119 Uiso 1 1 calc R U . . . N7S N 0.1983(7) 0.4593(7) 0.9767(6) 0.105(3) Uani 1 1 d . U . . . C31S C 0.1744(9) 0.3916(9) 0.9277(6) 0.104(4) Uani 1 1 d . U . . . H31S H 0.206371 0.377361 0.899442 0.125 Uiso 1 1 calc R U . . . C32S C 0.1069(13) 0.3473(8) 0.9206(8) 0.123(5) Uani 1 1 d . U . . . H32S H 0.089122 0.300088 0.887873 0.148 Uiso 1 1 calc R U . . . C33S C 0.0629(13) 0.3724(10) 0.9628(7) 0.151(7) Uani 1 1 d . U . . . H33S H 0.011063 0.342557 0.955651 0.181 Uiso 1 1 calc R U . . . C34S C 0.0862(11) 0.4312(11) 1.0096(6) 0.163(8) Uani 1 1 d . U . . . H34S H 0.056617 0.442839 1.039597 0.196 Uiso 1 1 calc R U . . . C35S C 0.1523(10) 0.4767(8) 1.0168(6) 0.118(5) Uani 1 1 d . U . . . H35S H 0.168233 0.522960 1.050813 0.141 Uiso 1 1 calc R U . . . N8S N 0.8310(10) -0.3191(7) 0.3402(8) 0.131(4) Uani 1 1 d . U . . . C36S C 0.8548(10) -0.3391(8) 0.2886(9) 0.116(5) Uani 1 1 d . U . . . H36S H 0.910000 -0.354057 0.292049 0.139 Uiso 1 1 calc R U . . . C37S C 0.8051(11) -0.3383(7) 0.2356(8) 0.110(4) Uani 1 1 d . U . . . H37S H 0.824830 -0.351628 0.200040 0.132 Uiso 1 1 calc R U . . . C38S C 0.7255(10) -0.3196(6) 0.2264(7) 0.106(4) Uani 1 1 d . U . . . H38S H 0.689601 -0.320223 0.185136 0.127 Uiso 1 1 calc R U . . . C39S C 0.6971(8) -0.2996(7) 0.2775(8) 0.100(4) Uani 1 1 d . U . . . H39S H 0.640002 -0.288172 0.271797 0.120 Uiso 1 1 calc R U . . . C40S C 0.7518(10) -0.2963(7) 0.3372(8) 0.107(4) Uani 1 1 d . U . . . H40S H 0.735817 -0.279163 0.374456 0.128 Uiso 1 1 calc R U . . . N9S N 0.6670(12) -0.1583(10) 0.4439(10) 0.203(5) Uani 1 1 d . U . . . C41S C 0.7486(13) -0.1292(11) 0.4588(12) 0.187(5) Uani 1 1 d . U . . . H41S H 0.793186 -0.136487 0.493084 0.224 Uiso 1 1 calc R U . . . C42S C 0.7688(14) -0.0912(11) 0.4278(12) 0.183(5) Uani 1 1 d . U . . . H42S H 0.827411 -0.068935 0.440889 0.220 Uiso 1 1 calc R U . . . C43S C 0.7104(13) -0.0831(11) 0.3792(11) 0.184(5) Uani 1 1 d . U . . . H43S H 0.726802 -0.056235 0.356225 0.221 Uiso 1 1 calc R U . . . C44S C 0.6241(14) -0.1129(12) 0.3601(12) 0.194(5) Uani 1 1 d . U . . . H44S H 0.580962 -0.107826 0.323929 0.232 Uiso 1 1 calc R U . . . C45S C 0.6033(13) -0.1506(11) 0.3958(12) 0.192(5) Uani 1 1 d . U . . . H45S H 0.544707 -0.170311 0.386063 0.231 Uiso 1 1 calc R U . . . N10S N 0.9715(10) 0.0223(8) 0.6318(9) 0.113(4) Uani 0.499(10) 1 d G U P C 1 C46S C 0.9404(9) 0.0661(10) 0.5956(9) 0.115(4) Uani 0.499(10) 1 d G U P C 1 H46A H 0.880796 0.057235 0.569143 0.138 Uiso 0.499(10) 1 calc R U P C 1 C47S C 0.9967(13) 0.1228(10) 0.5982(9) 0.110(4) Uani 0.499(10) 1 d G U P C 1 H47A H 0.975462 0.152667 0.573467 0.132 Uiso 0.499(10) 1 calc R U P C 1 C48S C 1.0839(12) 0.1357(10) 0.6370(10) 0.107(4) Uani 0.499(10) 1 d G U P C 1 H48A H 1.122359 0.174428 0.638732 0.128 Uiso 0.499(10) 1 calc R U P C 1 C49S C 1.1150(9) 0.0919(11) 0.6732(9) 0.104(4) Uani 0.499(10) 1 d G U P C 1 H40A H 1.174591 0.100757 0.699673 0.125 Uiso 0.499(10) 1 calc R U P C 1 C50S C 1.0587(11) 0.0352(9) 0.6706(8) 0.106(4) Uani 0.499(10) 1 d G U P C 1 H50A H 1.079926 0.005324 0.695349 0.127 Uiso 0.499(10) 1 calc R U P C 1 N20S N 0.9933(11) -0.0046(8) 0.5656(8) 0.113(4) Uani 0.501(10) 1 d G U P C 2 C96S C 0.9894(12) 0.0539(10) 0.5439(7) 0.114(4) Uani 0.501(10) 1 d G U P C 2 H96A H 0.959380 0.046175 0.499558 0.136 Uiso 0.501(10) 1 calc R U P C 2 C97S C 1.0292(12) 0.1238(8) 0.5870(9) 0.109(4) Uani 0.501(10) 1 d G U P C 2 H97A H 1.026504 0.163794 0.572121 0.130 Uiso 0.501(10) 1 calc R U P C 2 C98S C 1.0731(12) 0.1352(8) 0.6518(8) 0.102(4) Uani 0.501(10) 1 d G U P C 2 H98A H 1.100334 0.182920 0.681268 0.122 Uiso 0.501(10) 1 calc R U P C 2 C99S C 1.0771(13) 0.0767(10) 0.6735(7) 0.103(4) Uani 0.501(10) 1 d G U P C 2 H99A H 1.107038 0.084428 0.717852 0.124 Uiso 0.501(10) 1 calc R U P C 2 C200 C 1.0372(12) 0.0068(9) 0.6304(9) 0.107(4) Uani 0.501(10) 1 d G U P C 2 H20F H 1.039915 -0.033192 0.645289 0.129 Uiso 0.501(10) 1 calc R U P C 2 N11S N 0.327(2) 0.8908(15) 0.3760(14) 0.234(7) Uani 1 1 d . U . . . C61S C 0.372(2) 0.9425(17) 0.4331(15) 0.226(7) Uani 1 1 d . U . . . H61A H 0.432065 0.942402 0.452681 0.272 Uiso 1 1 calc R U . . . C62S C 0.331(2) 0.9979(17) 0.4653(15) 0.223(7) Uani 1 1 d . U . . . H62A H 0.356971 1.035787 0.506228 0.268 Uiso 1 1 calc R U . . . C63S C 0.243(2) 0.9845(15) 0.4232(14) 0.220(7) Uani 1 1 d . U . . . H63A H 0.210920 1.021383 0.438499 0.263 Uiso 1 1 calc R U . . . C64S C 0.191(2) 0.9302(16) 0.3649(14) 0.224(7) Uani 1 1 d . U . . . H64A H 0.130255 0.925571 0.344700 0.269 Uiso 1 1 calc R U . . . C65S C 0.250(2) 0.8798(18) 0.3392(15) 0.223(7) Uani 1 1 d . U . . . H65A H 0.228634 0.842232 0.297769 0.267 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Er1 0.0283(2) 0.02084(16) 0.03074(18) 0.00693(13) 0.00369(15) 0.00258(13) Er2 0.0291(2) 0.02702(17) 0.02541(17) 0.00921(13) 0.00136(14) -0.00072(13) Nd1 0.0274(2) 0.02260(19) 0.0275(2) 0.00909(15) 0.00153(17) 0.00228(15) O1 0.034(3) 0.026(3) 0.040(3) 0.005(2) 0.002(2) 0.000(2) O2 0.051(4) 0.029(3) 0.055(4) -0.005(3) 0.014(3) -0.008(3) O3 0.033(3) 0.025(2) 0.031(3) 0.010(2) 0.008(2) -0.002(2) O4 0.026(3) 0.029(3) 0.031(3) 0.008(2) 0.004(2) -0.004(2) O5 0.028(3) 0.031(3) 0.042(3) 0.006(2) 0.003(2) 0.003(2) O6 0.029(3) 0.031(3) 0.039(3) 0.011(2) 0.005(2) 0.008(2) O7 0.031(3) 0.027(2) 0.030(3) 0.009(2) 0.006(2) 0.001(2) O8 0.032(3) 0.029(3) 0.034(3) 0.006(2) 0.006(2) -0.002(2) O9 0.039(3) 0.025(3) 0.036(3) 0.011(2) 0.008(2) 0.005(2) O10 0.035(3) 0.019(2) 0.029(3) 0.007(2) 0.009(2) 0.002(2) O11 0.033(3) 0.023(2) 0.026(2) 0.007(2) 0.001(2) -0.001(2) O12 0.035(3) 0.040(3) 0.024(3) 0.013(2) 0.005(2) 0.005(2) O13 0.036(3) 0.045(3) 0.027(3) 0.014(2) 0.003(2) 0.000(2) O14 0.047(4) 0.058(4) 0.032(3) 0.010(3) 0.008(3) 0.007(3) O15 0.037(3) 0.027(3) 0.031(3) 0.015(2) 0.002(2) 0.000(2) O16 0.044(3) 0.030(3) 0.035(3) 0.015(2) 0.002(3) 0.007(2) O17 0.028(3) 0.027(3) 0.033(3) 0.008(2) 0.002(2) 0.005(2) O18 0.035(3) 0.032(3) 0.030(3) 0.008(2) -0.003(2) -0.002(2) N1 0.024(3) 0.023(3) 0.040(4) 0.010(3) 0.003(3) 0.005(2) N2 0.035(4) 0.028(3) 0.032(3) 0.012(3) 0.002(3) 0.004(3) N3 0.026(3) 0.025(3) 0.025(3) 0.011(2) 0.004(3) 0.004(2) N4 0.037(4) 0.035(3) 0.019(3) 0.008(3) 0.003(3) -0.001(3) N5 0.026(3) 0.031(3) 0.035(3) 0.015(3) 0.006(3) 0.004(3) C1 0.030(5) 0.031(4) 0.043(5) 0.004(4) 0.003(4) 0.002(3) C2 0.027(4) 0.025(4) 0.041(4) 0.008(3) -0.002(3) 0.004(3) C3 0.033(5) 0.020(4) 0.049(5) 0.004(3) 0.005(4) 0.003(3) C4 0.031(5) 0.020(4) 0.063(6) 0.017(4) -0.001(4) -0.003(3) C5 0.032(5) 0.037(4) 0.046(5) 0.020(4) 0.011(4) 0.002(3) C6 0.026(4) 0.025(4) 0.041(4) 0.012(3) 0.002(3) 0.002(3) C7 0.027(4) 0.025(4) 0.027(4) 0.010(3) -0.005(3) 0.003(3) C8 0.028(4) 0.030(4) 0.032(4) 0.013(3) 0.002(3) 0.000(3) C9 0.028(4) 0.032(4) 0.022(4) 0.012(3) -0.005(3) 0.004(3) C10 0.034(5) 0.035(4) 0.032(4) 0.015(3) 0.008(4) 0.006(3) C11 0.032(4) 0.033(4) 0.032(4) 0.010(3) 0.003(4) 0.000(3) C12 0.037(5) 0.047(5) 0.028(4) 0.015(3) 0.003(4) -0.001(4) C13 0.052(5) 0.039(4) 0.032(4) 0.005(3) 0.016(4) -0.010(4) C14 0.059(6) 0.049(5) 0.035(5) -0.001(4) 0.013(5) -0.010(4) C15 0.060(6) 0.061(6) 0.037(5) 0.003(4) 0.019(5) 0.001(5) C16 0.043(6) 0.071(6) 0.043(5) 0.010(5) 0.016(4) -0.001(5) C17 0.035(5) 0.052(5) 0.038(4) 0.017(4) 0.007(4) 0.000(4) C18 0.041(5) 0.051(5) 0.045(5) 0.009(4) 0.008(4) -0.006(4) C19 0.037(5) 0.048(5) 0.039(5) 0.006(4) 0.007(4) -0.001(4) C20 0.039(5) 0.030(4) 0.057(5) 0.014(4) 0.015(4) 0.010(4) C21 0.049(6) 0.038(4) 0.053(5) 0.015(4) 0.015(4) 0.010(4) C22 0.057(6) 0.028(4) 0.071(6) 0.008(4) 0.014(5) 0.008(4) C23 0.063(7) 0.028(4) 0.076(7) 0.002(4) 0.005(5) 0.004(4) C24 0.089(9) 0.042(5) 0.066(6) 0.006(5) 0.012(6) 0.033(6) C25 0.068(7) 0.034(5) 0.058(6) 0.011(4) 0.012(5) 0.026(4) C26 0.050(6) 0.037(4) 0.050(5) 0.017(4) 0.014(4) 0.017(4) C27 0.038(5) 0.047(5) 0.045(5) 0.023(4) 0.012(4) 0.021(4) C28 0.043(5) 0.034(4) 0.039(4) 0.015(3) 0.013(4) 0.012(4) C29 0.041(5) 0.028(4) 0.038(4) 0.011(3) 0.015(4) 0.009(3) C30 0.035(5) 0.030(4) 0.043(4) 0.013(3) 0.011(4) 0.005(3) C31 0.030(4) 0.035(4) 0.039(4) 0.006(3) 0.006(4) 0.015(3) C32 0.031(4) 0.031(4) 0.038(4) 0.014(3) 0.000(3) 0.006(3) C33 0.029(5) 0.034(4) 0.044(5) 0.012(4) -0.003(4) 0.007(3) C34 0.040(5) 0.048(5) 0.058(5) -0.002(4) 0.000(4) 0.017(4) C35 0.031(5) 0.070(6) 0.059(5) -0.006(4) -0.003(4) 0.014(4) C36 0.025(5) 0.047(5) 0.047(5) 0.000(4) -0.001(4) 0.000(4) C37 0.029(4) 0.031(4) 0.032(4) 0.013(3) 0.003(3) 0.005(3) C38 0.033(5) 0.029(4) 0.031(4) 0.013(3) -0.001(3) 0.003(3) C39 0.026(4) 0.030(4) 0.031(4) 0.012(3) 0.004(3) 0.004(3) C40 0.027(4) 0.038(4) 0.031(4) 0.013(3) -0.001(3) -0.005(3) C41 0.041(5) 0.032(4) 0.039(4) 0.014(3) 0.005(4) -0.001(3) C42 0.038(5) 0.041(4) 0.038(4) 0.017(4) 0.006(4) 0.000(4) C43 0.043(5) 0.038(4) 0.032(4) 0.015(4) -0.004(4) 0.002(4) C44 0.057(6) 0.041(5) 0.046(5) 0.017(4) 0.009(4) -0.002(4) C45 0.075(7) 0.046(5) 0.041(5) 0.017(4) 0.010(5) 0.000(5) C46 0.054(6) 0.040(5) 0.062(6) 0.011(5) 0.000(5) -0.010(4) C47 0.048(6) 0.040(5) 0.070(6) 0.019(5) 0.020(5) -0.001(4) C48 0.038(5) 0.038(4) 0.051(5) 0.022(4) 0.009(4) 0.005(4) C49 0.050(6) 0.044(5) 0.062(6) 0.025(4) 0.026(5) 0.004(4) C50 0.051(5) 0.037(4) 0.046(5) 0.019(4) 0.017(4) 0.002(4) C51 0.046(5) 0.040(4) 0.041(5) 0.017(4) 0.016(4) 0.009(4) C52 0.057(6) 0.047(5) 0.051(5) 0.013(4) 0.028(5) 0.010(4) C53 0.076(8) 0.075(7) 0.076(7) 0.035(6) 0.049(6) 0.030(6) C54 0.111(10) 0.097(9) 0.100(9) 0.051(7) 0.082(8) 0.052(8) C55 0.139(12) 0.097(9) 0.108(10) 0.060(8) 0.095(10) 0.049(8) C56 0.111(10) 0.064(6) 0.070(7) 0.037(6) 0.053(7) 0.028(6) C57 0.070(7) 0.041(5) 0.053(5) 0.018(4) 0.025(5) 0.004(4) C58 0.072(7) 0.047(5) 0.045(5) 0.022(4) 0.022(5) 0.014(5) C59 0.054(6) 0.042(5) 0.039(4) 0.017(4) 0.015(4) 0.013(4) C60 0.039(5) 0.033(4) 0.034(4) 0.010(3) 0.011(4) 0.008(3) C61 0.031(4) 0.028(4) 0.030(4) 0.008(3) -0.002(3) -0.007(3) C62 0.033(4) 0.026(4) 0.025(4) 0.009(3) 0.007(3) 0.006(3) C63 0.028(4) 0.017(3) 0.034(4) 0.006(3) 0.003(3) -0.003(3) C64 0.026(4) 0.027(4) 0.027(4) 0.014(3) 0.003(3) 0.003(3) C65 0.035(4) 0.034(4) 0.033(4) 0.016(3) 0.009(3) 0.005(3) C66 0.053(5) 0.032(4) 0.028(4) 0.016(3) 0.005(4) 0.017(4) C67 0.043(5) 0.036(4) 0.037(4) 0.016(3) 0.016(4) 0.013(4) C68 0.027(4) 0.025(3) 0.030(4) 0.009(3) 0.005(3) 0.001(3) C69 0.029(4) 0.023(3) 0.028(4) 0.008(3) 0.001(3) 0.000(3) C70 0.036(5) 0.040(4) 0.030(4) 0.019(3) 0.004(3) 0.009(3) C71 0.038(5) 0.037(4) 0.030(4) 0.015(3) 0.014(4) 0.005(3) C72 0.041(5) 0.035(4) 0.038(4) 0.013(3) 0.018(4) 0.007(3) C73 0.047(5) 0.051(5) 0.032(4) 0.015(4) 0.013(4) 0.011(4) C74 0.051(6) 0.045(5) 0.049(5) 0.020(4) 0.028(4) 0.014(4) C75 0.055(7) 0.086(7) 0.075(7) 0.036(6) 0.028(6) 0.024(6) C76 0.057(7) 0.095(8) 0.089(8) 0.042(7) 0.036(6) 0.032(6) C77 0.102(10) 0.066(7) 0.075(8) 0.018(6) 0.048(7) 0.027(6) C78 0.061(7) 0.060(6) 0.055(6) 0.018(5) 0.030(5) 0.013(5) C79 0.051(6) 0.046(5) 0.054(5) 0.018(4) 0.029(5) 0.010(4) C80 0.060(6) 0.045(5) 0.035(4) 0.010(4) 0.018(4) 0.005(4) C81 0.050(5) 0.039(4) 0.032(4) 0.010(3) 0.014(4) 0.007(4) C82 0.040(5) 0.050(5) 0.020(4) 0.016(4) -0.001(4) 0.005(4) C83 0.035(5) 0.054(5) 0.034(4) 0.024(4) 0.001(4) 0.007(4) C84 0.057(6) 0.068(6) 0.042(5) 0.029(5) 0.021(5) 0.014(5) C85 0.062(7) 0.071(7) 0.063(6) 0.045(5) 0.023(5) 0.003(5) C86 0.048(6) 0.052(5) 0.055(6) 0.032(5) 0.005(5) -0.002(4) C87 0.041(5) 0.046(5) 0.040(4) 0.030(4) 0.004(4) 0.002(4) C88 0.033(4) 0.039(4) 0.027(4) 0.018(3) -0.006(3) -0.002(3) C89 0.035(5) 0.028(4) 0.039(4) 0.020(3) -0.002(4) -0.002(3) C90 0.044(5) 0.029(3) 0.041(4) 0.019(3) -0.016(4) 0.000(3) C91 0.059(5) 0.029(3) 0.042(4) 0.012(3) -0.022(4) 0.000(3) C92 0.091(6) 0.036(3) 0.072(5) 0.031(3) -0.011(4) -0.007(4) C93 0.115(7) 0.039(3) 0.091(6) 0.030(4) 0.006(5) -0.003(4) C94 0.107(7) 0.061(4) 0.094(6) 0.033(4) -0.001(4) 0.020(4) C95 0.133(8) 0.063(4) 0.117(8) 0.024(5) 0.015(6) 0.023(5) C96 0.145(9) 0.068(5) 0.129(8) 0.024(5) 0.028(6) 0.019(5) C97 0.152(9) 0.062(5) 0.124(8) 0.030(5) 0.029(6) 0.026(6) C98 0.124(8) 0.065(5) 0.110(7) 0.024(5) 0.020(5) 0.028(5) C99 0.093(7) 0.070(5) 0.084(6) 0.031(4) -0.003(4) 0.030(4) C100 0.076(8) 0.036(5) 0.063(6) 0.009(5) -0.016(6) 0.013(5) C101 0.039(5) 0.028(4) 0.031(4) 0.014(3) 0.008(3) 0.006(3) C102 0.045(5) 0.026(4) 0.053(5) 0.016(4) 0.013(4) 0.006(3) C103 0.048(6) 0.042(5) 0.071(6) 0.031(4) 0.025(5) 0.004(4) C104 0.049(5) 0.046(5) 0.046(5) 0.021(4) 0.023(4) 0.013(4) C105 0.028(4) 0.032(4) 0.049(5) 0.019(4) 0.007(4) 0.005(3) O19 0.074(5) 0.132(6) 0.035(3) 0.040(4) 0.021(3) 0.039(5) O20 0.058(5) 0.065(4) 0.048(4) 0.023(3) 0.008(3) 0.016(3) O21 0.066(5) 0.056(4) 0.061(4) 0.029(3) 0.025(4) 0.020(3) N6 0.053(5) 0.056(4) 0.043(4) 0.025(4) 0.017(4) 0.030(4) N1S 0.033(4) 0.046(4) 0.047(4) 0.015(3) 0.006(3) 0.011(3) C1S 0.071(7) 0.065(6) 0.054(6) 0.034(5) 0.012(5) 0.024(5) C2S 0.101(10) 0.114(10) 0.047(6) 0.029(6) 0.028(6) 0.052(8) C3S 0.094(9) 0.079(8) 0.099(9) 0.027(7) 0.054(8) 0.053(7) C4S 0.073(8) 0.098(8) 0.105(9) 0.070(8) 0.045(7) 0.050(7) C5S 0.057(7) 0.107(8) 0.060(6) 0.044(6) 0.024(5) 0.031(6) N2S 0.082(9) 0.066(7) 0.037(6) 0.018(5) 0.012(6) 0.029(7) C6S 0.068(10) 0.072(8) 0.054(7) 0.027(7) 0.010(7) 0.017(7) C7S 0.081(10) 0.053(7) 0.044(7) 0.012(6) 0.007(7) 0.004(7) C8S 0.114(13) 0.076(9) 0.060(8) 0.028(7) 0.028(8) 0.029(8) C9S 0.146(14) 0.079(9) 0.054(8) 0.023(7) 0.037(8) 0.046(9) C10S 0.129(14) 0.065(9) 0.053(8) 0.020(7) 0.031(8) 0.037(8) N12S 0.084(16) 0.072(14) 0.053(12) 0.016(10) 0.014(15) 0.042(14) C56S 0.059(15) 0.069(12) 0.057(11) 0.012(12) 0.005(14) 0.057(13) C57S 0.108(18) 0.089(14) 0.068(13) 0.031(12) 0.011(16) 0.025(16) C58S 0.127(19) 0.108(15) 0.061(12) 0.014(11) 0.025(16) 0.014(17) C59S 0.13(2) 0.095(14) 0.068(12) 0.004(13) 0.031(18) 0.031(18) C60S 0.098(18) 0.074(13) 0.072(12) 0.007(11) 0.035(15) 0.041(15) N3S 0.045(4) 0.037(3) 0.047(4) 0.018(3) 0.002(3) 0.001(3) C11S 0.053(6) 0.041(4) 0.058(5) 0.018(4) -0.006(4) 0.002(4) C12S 0.066(7) 0.060(5) 0.061(6) 0.025(4) -0.004(5) 0.013(5) C13S 0.073(7) 0.041(4) 0.080(7) 0.019(4) 0.009(5) 0.016(5) C14S 0.064(6) 0.047(5) 0.057(5) 0.016(4) 0.022(4) 0.007(4) C15S 0.053(6) 0.057(5) 0.035(4) 0.021(4) 0.010(4) 0.002(4) N4S 0.094(9) 0.118(11) 0.142(13) 0.001(12) -0.017(8) -0.007(9) C16S 0.060(8) 0.091(11) 0.123(10) 0.002(10) 0.023(8) 0.016(10) C17S 0.057(7) 0.099(11) 0.091(9) 0.023(9) 0.017(7) 0.008(8) C18S 0.067(8) 0.121(11) 0.114(10) 0.087(9) 0.012(7) 0.008(8) C19S 0.120(11) 0.127(13) 0.123(11) 0.084(11) -0.018(9) 0.001(12) C20S 0.111(10) 0.094(12) 0.148(13) 0.053(12) -0.038(11) 0.000(11) N14S 0.075(15) 0.100(18) 0.12(2) 0.026(16) -0.002(17) 0.018(15) C66S 0.060(15) 0.091(18) 0.135(18) 0.032(14) 0.007(14) 0.010(15) C67S 0.057(13) 0.089(17) 0.101(18) 0.038(14) -0.008(14) 0.002(14) C68S 0.094(15) 0.093(17) 0.112(18) 0.047(14) 0.003(15) 0.011(14) C69S 0.101(16) 0.116(18) 0.129(18) 0.060(14) -0.011(15) 0.016(15) C70S 0.096(14) 0.113(18) 0.130(19) 0.039(15) -0.012(16) 0.008(16) N5S 0.116(8) 0.120(7) 0.167(10) 0.093(7) 0.101(8) 0.071(7) C21S 0.104(9) 0.109(8) 0.137(10) 0.073(8) 0.081(8) 0.059(8) C22S 0.070(8) 0.145(9) 0.093(8) 0.074(8) 0.045(6) 0.070(7) C23S 0.061(7) 0.111(7) 0.062(7) 0.011(6) 0.017(5) 0.017(7) C24S 0.102(10) 0.072(7) 0.104(9) 0.013(6) 0.047(7) 0.000(6) C25S 0.086(8) 0.091(7) 0.085(8) 0.035(6) 0.045(6) 0.019(6) N6S 0.060(7) 0.140(10) 0.208(13) 0.020(11) 0.025(6) -0.007(7) C26S 0.086(8) 0.144(12) 0.143(10) 0.085(11) -0.019(8) -0.031(9) C27S 0.077(7) 0.127(10) 0.065(6) 0.055(7) -0.012(6) -0.049(7) C28S 0.067(6) 0.076(7) 0.057(5) 0.027(5) 0.010(4) -0.007(5) C29S 0.066(6) 0.057(5) 0.056(5) 0.014(5) 0.026(5) 0.009(5) C30S 0.091(8) 0.070(7) 0.125(9) -0.004(7) 0.065(7) -0.017(7) N7S 0.073(7) 0.129(8) 0.097(8) 0.046(6) 0.008(6) -0.009(6) C31S 0.067(8) 0.143(11) 0.074(7) 0.016(7) 0.009(7) 0.048(7) C32S 0.162(14) 0.075(8) 0.094(9) 0.016(7) 0.010(9) 0.007(7) C33S 0.190(14) 0.154(12) 0.070(8) 0.023(7) 0.027(9) -0.103(11) C34S 0.148(13) 0.225(15) 0.052(7) -0.030(8) 0.046(8) -0.106(11) C35S 0.099(11) 0.125(10) 0.065(8) -0.030(7) 0.015(7) -0.038(8) N8S 0.120(9) 0.104(9) 0.159(10) 0.065(9) 0.019(8) 0.015(8) C36S 0.081(10) 0.076(8) 0.161(12) 0.024(10) 0.019(8) 0.033(7) C37S 0.104(10) 0.080(8) 0.126(9) 0.005(8) 0.044(8) 0.032(8) C38S 0.106(9) 0.063(7) 0.113(9) 0.019(7) 0.006(7) 0.014(7) C39S 0.059(8) 0.075(8) 0.160(11) 0.037(9) 0.033(7) 0.016(6) C40S 0.108(10) 0.085(8) 0.144(9) 0.059(8) 0.051(8) -0.012(7) N9S 0.131(9) 0.213(10) 0.283(12) 0.176(9) 0.013(9) -0.013(8) C41S 0.124(8) 0.191(10) 0.278(12) 0.176(9) 0.022(9) 0.006(8) C42S 0.135(9) 0.180(10) 0.272(13) 0.166(9) 0.034(9) 0.015(8) C43S 0.132(9) 0.192(10) 0.259(12) 0.163(9) 0.028(9) -0.010(9) C44S 0.136(9) 0.201(11) 0.270(12) 0.164(9) 0.028(9) -0.019(9) C45S 0.124(9) 0.201(10) 0.281(13) 0.177(9) 0.021(9) -0.011(9) N10S 0.105(8) 0.102(7) 0.127(8) 0.056(6) 0.018(7) 0.024(6) C46S 0.104(8) 0.110(7) 0.127(8) 0.059(6) 0.015(7) 0.027(6) C47S 0.104(8) 0.110(7) 0.120(8) 0.062(6) 0.022(7) 0.035(6) C48S 0.103(8) 0.107(7) 0.121(8) 0.067(6) 0.025(7) 0.031(6) C49S 0.100(8) 0.101(7) 0.124(8) 0.066(6) 0.027(7) 0.032(6) C50S 0.103(8) 0.093(8) 0.127(8) 0.060(7) 0.022(7) 0.029(7) N20S 0.107(9) 0.110(7) 0.126(7) 0.061(6) 0.027(7) 0.018(7) C96S 0.104(9) 0.110(7) 0.126(7) 0.063(6) 0.017(7) 0.031(7) C97S 0.099(9) 0.107(6) 0.123(7) 0.066(6) 0.017(7) 0.033(7) C98S 0.100(8) 0.103(6) 0.118(7) 0.064(6) 0.031(7) 0.032(7) C99S 0.098(8) 0.099(7) 0.123(7) 0.064(6) 0.024(7) 0.035(7) C200 0.101(8) 0.102(7) 0.127(7) 0.062(6) 0.026(7) 0.029(7) N11S 0.287(19) 0.220(15) 0.203(17) 0.104(13) 0.068(13) 0.028(14) C61S 0.280(19) 0.210(16) 0.203(17) 0.105(13) 0.071(13) 0.027(13) C62S 0.276(19) 0.208(15) 0.203(16) 0.112(13) 0.069(13) 0.029(14) C63S 0.284(19) 0.197(15) 0.196(17) 0.117(13) 0.061(13) 0.030(13) C64S 0.291(19) 0.202(16) 0.195(16) 0.114(13) 0.063(13) 0.030(13) C65S 0.29(2) 0.205(15) 0.194(16) 0.115(13) 0.068(13) 0.025(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Er1 O9 96.31(18) . . ? O5 Er1 O17 145.74(17) . . ? O9 Er1 O17 86.87(18) . . ? O5 Er1 O3 111.26(17) . . ? O9 Er1 O3 140.07(16) . . ? O17 Er1 O3 85.87(17) . . ? O5 Er1 O10 136.27(17) . . ? O9 Er1 O10 73.06(16) . . ? O17 Er1 O10 77.29(16) . . ? O3 Er1 O10 67.03(15) . . ? O5 Er1 O1 71.79(17) . . ? O9 Er1 O1 84.88(17) . . ? O17 Er1 O1 74.55(17) . . ? O3 Er1 O1 130.21(17) . . ? O10 Er1 O1 144.94(16) . . ? O5 Er1 O6 71.87(16) . . ? O9 Er1 O6 92.04(17) . . ? O17 Er1 O6 142.28(16) . . ? O3 Er1 O6 71.11(17) . . ? O10 Er1 O6 66.43(16) . . ? O1 Er1 O6 142.94(17) . . ? O5 Er1 N1 77.84(19) . . ? O9 Er1 N1 151.56(19) . . ? O17 Er1 N1 83.28(18) . . ? O3 Er1 N1 65.74(18) . . ? O10 Er1 N1 129.78(18) . . ? O1 Er1 N1 66.8(2) . . ? O6 Er1 N1 111.87(18) . . ? O5 Er1 Nd1 110.92(12) . . ? O9 Er1 Nd1 104.05(12) . . ? O17 Er1 Nd1 101.21(11) . . ? O3 Er1 Nd1 39.88(11) . . ? O10 Er1 Nd1 38.48(11) . . ? O1 Er1 Nd1 170.05(13) . . ? O6 Er1 Nd1 42.68(11) . . ? N1 Er1 Nd1 104.02(15) . . ? O8 Er2 O12 95.03(18) . . ? O8 Er2 O15 142.54(18) . . ? O12 Er2 O15 111.79(17) . . ? O8 Er2 O7 74.74(17) . . ? O12 Er2 O7 135.89(16) . . ? O15 Er2 O7 67.80(17) . . ? O8 Er2 O18 86.95(18) . . ? O12 Er2 O18 147.89(17) . . ? O15 Er2 O18 83.65(16) . . ? O7 Er2 O18 75.53(17) . . ? O8 Er2 O13 81.65(17) . . ? O12 Er2 O13 72.12(17) . . ? O15 Er2 O13 130.37(17) . . ? O7 Er2 O13 144.04(17) . . ? O18 Er2 O13 76.50(17) . . ? O8 Er2 N4 147.89(18) . . ? O12 Er2 N4 79.71(19) . . ? O15 Er2 N4 65.87(18) . . ? O7 Er2 N4 130.03(18) . . ? O18 Er2 N4 81.8(2) . . ? O13 Er2 N4 66.53(18) . . ? O8 Er2 O11 94.20(16) . . ? O12 Er2 O11 72.36(16) . . ? O15 Er2 O11 71.14(15) . . ? O7 Er2 O11 65.96(16) . . ? O18 Er2 O11 139.58(17) . . ? O13 Er2 O11 143.69(16) . . ? N4 Er2 O11 113.75(18) . . ? O8 Er2 Nd1 105.54(12) . . ? O12 Er2 Nd1 111.08(11) . . ? O15 Er2 Nd1 41.29(12) . . ? O7 Er2 Nd1 38.14(12) . . ? O18 Er2 Nd1 99.10(12) . . ? O13 Er2 Nd1 171.52(12) . . ? N4 Er2 Nd1 105.88(13) . . ? O11 Er2 Nd1 41.77(11) . . ? O4 Nd1 O16 83.55(17) . . ? O4 Nd1 O7 114.96(15) . . ? O16 Nd1 O7 97.50(15) . . ? O4 Nd1 O10 98.13(15) . . ? O16 Nd1 O10 115.61(14) . . ? O7 Nd1 O10 135.63(15) . . ? O4 Nd1 O3 63.84(15) . . ? O16 Nd1 O3 64.98(15) . . ? O7 Nd1 O3 162.42(14) . . ? O10 Nd1 O3 59.25(14) . . ? O4 Nd1 O15 65.21(15) . . ? O16 Nd1 O15 62.49(15) . . ? O7 Nd1 O15 58.95(15) . . ? O10 Nd1 O15 163.18(15) . . ? O3 Nd1 O15 108.38(14) . . ? O4 Nd1 O11 67.33(15) . . ? O16 Nd1 O11 123.28(15) . . ? O7 Nd1 O11 58.45(14) . . ? O10 Nd1 O11 115.90(13) . . ? O3 Nd1 O11 128.93(15) . . ? O15 Nd1 O11 61.26(13) . . ? O4 Nd1 N5 136.10(16) . . ? O16 Nd1 N5 140.31(17) . . ? O7 Nd1 N5 67.46(16) . . ? O10 Nd1 N5 68.21(16) . . ? O3 Nd1 N5 126.68(16) . . ? O15 Nd1 N5 124.92(16) . . ? O11 Nd1 N5 81.27(16) . . ? O4 Nd1 O6 124.71(15) . . ? O16 Nd1 O6 68.87(16) . . ? O7 Nd1 O6 115.43(15) . . ? O10 Nd1 O6 57.90(14) . . ? O3 Nd1 O6 61.19(15) . . ? O15 Nd1 O6 128.80(14) . . ? O11 Nd1 O6 165.66(15) . . ? N5 Nd1 O6 84.39(16) . . ? O4 Nd1 N3 73.39(16) . . ? O16 Nd1 N3 154.08(17) . . ? O7 Nd1 N3 102.80(15) . . ? O10 Nd1 N3 57.95(15) . . ? O3 Nd1 N3 93.69(15) . . ? O15 Nd1 N3 115.58(15) . . ? O11 Nd1 N3 58.09(14) . . ? N5 Nd1 N3 63.96(17) . . ? O6 Nd1 N3 115.06(15) . . ? O4 Nd1 N2 156.03(16) . . ? O16 Nd1 N2 75.20(17) . . ? O7 Nd1 N2 58.34(16) . . ? O10 Nd1 N2 100.96(16) . . ? O3 Nd1 N2 114.86(16) . . ? O15 Nd1 N2 94.67(16) . . ? O11 Nd1 N2 115.76(16) . . ? N5 Nd1 N2 65.60(17) . . ? O6 Nd1 N2 57.15(16) . . ? N3 Nd1 N2 129.51(17) . . ? O4 Nd1 Er1 95.07(11) . . ? O16 Nd1 Er1 81.33(11) . . ? O7 Nd1 Er1 149.71(11) . . ? O10 Nd1 Er1 34.28(9) . . ? O3 Nd1 Er1 34.62(10) . . ? O15 Nd1 Er1 139.63(10) . . ? O11 Nd1 Er1 145.38(9) . . ? N5 Nd1 Er1 94.10(12) . . ? O6 Nd1 Er1 35.94(10) . . ? N3 Nd1 Er1 88.93(11) . . ? N2 Nd1 Er1 92.61(12) . . ? C1 O1 Er1 121.5(5) . . ? C7 O3 Er1 123.6(4) . . ? C7 O3 Nd1 129.9(4) . . ? Er1 O3 Nd1 105.50(17) . . ? C9 O4 Nd1 141.0(5) . . ? C30 O5 Er1 142.1(5) . . ? C32 O6 Er1 133.5(5) . . ? C32 O6 Nd1 123.9(4) . . ? Er1 O6 Nd1 101.38(17) . . ? C38 O7 Er2 125.3(4) . . ? C38 O7 Nd1 126.6(4) . . ? Er2 O7 Nd1 107.85(19) . . ? C40 O8 Er2 132.2(4) . . ? C61 O9 Er1 129.5(5) . . ? C63 O10 Er1 123.5(4) . . ? C63 O10 Nd1 128.7(4) . . ? Er1 O10 Nd1 107.24(16) . . ? C69 O11 Er2 133.2(4) . . ? C69 O11 Nd1 123.7(4) . . ? Er2 O11 Nd1 101.88(15) . . ? C71 O12 Er2 140.0(5) . . ? C82 O13 Er2 119.5(5) . . ? C88 O15 Er2 123.7(4) . . ? C88 O15 Nd1 131.3(4) . . ? Er2 O15 Nd1 104.06(16) . . ? C90 O16 Nd1 137.5(5) . . ? Er1 O17 H17A 126.7 . . ? Er1 O17 H17B 127.5 . . ? H17A O17 H17B 104.5 . . ? Er2 O18 H18A 125.4 . . ? Er2 O18 H18B 125.8 . . ? H18A O18 H18B 104.5 . . ? C6 N1 C2 121.2(6) . . ? C6 N1 Er1 121.4(4) . . ? C2 N1 Er1 116.7(5) . . ? C33 N2 C37 118.3(6) . . ? C33 N2 Nd1 122.8(5) . . ? C37 N2 Nd1 118.8(4) . . ? C68 N3 C64 118.2(5) . . ? C68 N3 Nd1 121.2(4) . . ? C64 N3 Nd1 120.6(4) . . ? C83 N4 C87 120.7(7) . . ? C83 N4 Er2 117.6(5) . . ? C87 N4 Er2 121.5(5) . . ? C105 N5 C101 116.4(6) . . ? C105 N5 Nd1 121.8(4) . . ? C101 N5 Nd1 121.7(5) . . ? O2 C1 O1 127.0(8) . . ? O2 C1 C2 117.5(7) . . ? O1 C1 C2 115.5(6) . . ? N1 C2 C3 119.8(7) . . ? N1 C2 C1 114.4(6) . . ? C3 C2 C1 125.7(7) . . ? C4 C3 C2 119.8(7) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C3 C4 C5 119.6(7) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? C6 C5 C4 117.7(7) . . ? C6 C5 H5 121.1 . . ? C4 C5 H5 121.1 . . ? N1 C6 C5 121.6(7) . . ? N1 C6 C7 112.1(6) . . ? C5 C6 C7 126.3(7) . . ? O3 C7 C8 125.0(6) . . ? O3 C7 C6 113.9(7) . . ? C8 C7 C6 121.0(7) . . ? C7 C8 C9 122.2(7) . . ? C7 C8 H8 118.9 . . ? C9 C8 H8 118.9 . . ? O4 C9 C8 122.4(7) . . ? O4 C9 C10 118.2(6) . . ? C8 C9 C10 119.4(7) . . ? C11 C10 C19 119.0(7) . . ? C11 C10 C9 117.7(7) . . ? C19 C10 C9 123.3(7) . . ? C10 C11 C12 121.9(7) . . ? C10 C11 H11 119.1 . . ? C12 C11 H11 119.1 . . ? C11 C12 C13 123.1(7) . . ? C11 C12 C17 118.8(7) . . ? C13 C12 C17 118.0(8) . . ? C14 C13 C12 122.3(8) . . ? C14 C13 H13 118.8 . . ? C12 C13 H13 118.8 . . ? C13 C14 C15 119.7(8) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? C16 C15 C14 120.5(9) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C15 C16 C17 120.5(9) . . ? C15 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? C16 C17 C18 122.8(8) . . ? C16 C17 C12 118.8(8) . . ? C18 C17 C12 118.4(8) . . ? C19 C18 C17 121.5(8) . . ? C19 C18 H18 119.3 . . ? C17 C18 H18 119.3 . . ? C18 C19 C10 120.4(8) . . ? C18 C19 H19 119.8 . . ? C10 C19 H19 119.8 . . ? C29 C20 C21 122.0(8) . . ? C29 C20 H20 119.0 . . ? C21 C20 H20 119.0 . . ? C26 C21 C22 120.0(7) . . ? C26 C21 C20 118.4(8) . . ? C22 C21 C20 121.6(8) . . ? C23 C22 C21 119.4(9) . . ? C23 C22 H22 120.3 . . ? C21 C22 H22 120.3 . . ? C22 C23 C24 120.1(9) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C25 C24 C23 122.0(8) . . ? C25 C24 H24 119.0 . . ? C23 C24 H24 119.0 . . ? C24 C25 C26 119.8(9) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? C21 C26 C25 118.7(8) . . ? C21 C26 C27 118.1(7) . . ? C25 C26 C27 123.2(8) . . ? C28 C27 C26 121.8(7) . . ? C28 C27 H27 119.1 . . ? C26 C27 H27 119.1 . . ? C27 C28 C29 120.3(8) . . ? C27 C28 H28 119.8 . . ? C29 C28 H28 119.8 . . ? C20 C29 C28 119.4(7) . . ? C20 C29 C30 117.6(7) . . ? C28 C29 C30 123.0(7) . . ? O5 C30 C31 121.8(7) . . ? O5 C30 C29 116.4(7) . . ? C31 C30 C29 121.8(7) . . ? C30 C31 C32 123.6(7) . . ? C30 C31 H31 118.2 . . ? C32 C31 H31 118.2 . . ? O6 C32 C31 126.0(7) . . ? O6 C32 C33 115.2(6) . . ? C31 C32 C33 118.8(6) . . ? N2 C33 C34 122.5(7) . . ? N2 C33 C32 114.9(7) . . ? C34 C33 C32 122.5(7) . . ? C35 C34 C33 118.7(8) . . ? C35 C34 H34 120.6 . . ? C33 C34 H34 120.6 . . ? C34 C35 C36 120.4(8) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? C35 C36 C37 117.8(7) . . ? C35 C36 H36 121.1 . . ? C37 C36 H36 121.1 . . ? N2 C37 C36 122.3(7) . . ? N2 C37 C38 115.2(6) . . ? C36 C37 C38 122.5(7) . . ? O7 C38 C39 124.4(7) . . ? O7 C38 C37 115.0(6) . . ? C39 C38 C37 120.5(7) . . ? C38 C39 C40 124.5(7) . . ? C38 C39 H39 117.8 . . ? C40 C39 H39 117.8 . . ? O8 C40 C39 123.2(7) . . ? O8 C40 C41 115.8(7) . . ? C39 C40 C41 121.1(7) . . ? C42 C41 C50 119.2(7) . . ? C42 C41 C40 119.7(7) . . ? C50 C41 C40 121.0(7) . . ? C41 C42 C43 122.2(8) . . ? C41 C42 H42 118.9 . . ? C43 C42 H42 118.9 . . ? C42 C43 C44 122.4(8) . . ? C42 C43 C48 118.6(7) . . ? C44 C43 C48 118.9(8) . . ? C45 C44 C43 121.2(9) . . ? C45 C44 H44 119.4 . . ? C43 C44 H44 119.4 . . ? C44 C45 C46 120.5(9) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C47 C46 C45 120.3(9) . . ? C47 C46 H46 119.8 . . ? C45 C46 H46 119.8 . . ? C46 C47 C48 122.2(9) . . ? C46 C47 H47 118.9 . . ? C48 C47 H47 118.9 . . ? C49 C48 C47 124.6(8) . . ? C49 C48 C43 118.5(7) . . ? C47 C48 C43 116.9(8) . . ? C50 C49 C48 121.3(8) . . ? C50 C49 H49 119.3 . . ? C48 C49 H49 119.3 . . ? C49 C50 C41 120.0(8) . . ? C49 C50 H50 120.0 . . ? C41 C50 H50 120.0 . . ? C60 C51 C52 122.6(7) . . ? C60 C51 H51 118.7 . . ? C52 C51 H51 118.7 . . ? C53 C52 C51 122.1(8) . . ? C53 C52 C57 119.2(8) . . ? C51 C52 C57 118.6(8) . . ? C54 C53 C52 121.0(10) . . ? C54 C53 H53 119.5 . . ? C52 C53 H53 119.5 . . ? C53 C54 C55 120.2(10) . . ? C53 C54 H54 119.9 . . ? C55 C54 H54 119.9 . . ? C56 C55 C54 120.4(10) . . ? C56 C55 H55 119.8 . . ? C54 C55 H55 119.8 . . ? C55 C56 C57 119.5(9) . . ? C55 C56 H56 120.3 . . ? C57 C56 H56 120.3 . . ? C58 C57 C52 118.8(8) . . ? C58 C57 C56 121.4(8) . . ? C52 C57 C56 119.7(9) . . ? C59 C58 C57 120.7(8) . . ? C59 C58 H58 119.6 . . ? C57 C58 H58 119.6 . . ? C58 C59 C60 121.2(8) . . ? C58 C59 H59 119.4 . . ? C60 C59 H59 119.4 . . ? C51 C60 C59 117.9(7) . . ? C51 C60 C61 119.6(7) . . ? C59 C60 C61 122.6(7) . . ? O9 C61 C62 123.7(7) . . ? O9 C61 C60 116.3(6) . . ? C62 C61 C60 119.8(6) . . ? C63 C62 C61 123.9(6) . . ? C63 C62 H62 118.0 . . ? C61 C62 H62 118.0 . . ? O10 C63 C62 125.4(6) . . ? O10 C63 C64 113.6(6) . . ? C62 C63 C64 120.9(6) . . ? N3 C64 C65 122.6(6) . . ? N3 C64 C63 114.8(5) . . ? C65 C64 C63 122.6(6) . . ? C66 C65 C64 118.2(7) . . ? C66 C65 H65 120.9 . . ? C64 C65 H65 120.9 . . ? C65 C66 C67 119.8(6) . . ? C65 C66 H66 120.1 . . ? C67 C66 H66 120.1 . . ? C66 C67 C68 119.4(7) . . ? C66 C67 H67 120.3 . . ? C68 C67 H67 120.3 . . ? N3 C68 C67 121.7(6) . . ? N3 C68 C69 115.5(6) . . ? C67 C68 C69 122.5(6) . . ? O11 C69 C70 125.9(6) . . ? O11 C69 C68 116.1(6) . . ? C70 C69 C68 118.0(6) . . ? C69 C70 C71 124.5(7) . . ? C69 C70 H70 117.8 . . ? C71 C70 H70 117.8 . . ? O12 C71 C70 123.0(7) . . ? O12 C71 C72 117.1(6) . . ? C70 C71 C72 119.9(7) . . ? C73 C72 C81 119.6(7) . . ? C73 C72 C71 122.7(7) . . ? C81 C72 C71 117.6(7) . . ? C72 C73 C74 121.2(7) . . ? C72 C73 H73 119.4 . . ? C74 C73 H73 119.4 . . ? C73 C74 C75 121.1(8) . . ? C73 C74 C79 119.5(8) . . ? C75 C74 C79 119.4(8) . . ? C76 C75 C74 120.9(10) . . ? C76 C75 H75 119.5 . . ? C74 C75 H75 119.5 . . ? C75 C76 C77 119.1(10) . . ? C75 C76 H76 120.4 . . ? C77 C76 H76 120.4 . . ? C78 C77 C76 122.1(10) . . ? C78 C77 H77 119.0 . . ? C76 C77 H77 119.0 . . ? C77 C78 C79 119.2(9) . . ? C77 C78 H78 120.4 . . ? C79 C78 H78 120.4 . . ? C80 C79 C74 118.9(7) . . ? C80 C79 C78 121.9(8) . . ? C74 C79 C78 119.2(8) . . ? C81 C80 C79 121.1(8) . . ? C81 C80 H80 119.5 . . ? C79 C80 H80 119.5 . . ? C80 C81 C72 119.7(8) . . ? C80 C81 H81 120.2 . . ? C72 C81 H81 120.2 . . ? O14 C82 O13 128.2(8) . . ? O14 C82 C83 118.7(8) . . ? O13 C82 C83 113.1(7) . . ? N4 C83 C84 121.0(8) . . ? N4 C83 C82 115.1(7) . . ? C84 C83 C82 123.9(8) . . ? C85 C84 C83 118.1(8) . . ? C85 C84 H84 121.0 . . ? C83 C84 H84 121.0 . . ? C84 C85 C86 121.0(8) . . ? C84 C85 H85 119.5 . . ? C86 C85 H85 119.5 . . ? C87 C86 C85 118.0(8) . . ? C87 C86 H86 121.0 . . ? C85 C86 H86 121.0 . . ? N4 C87 C86 121.1(8) . . ? N4 C87 C88 112.3(7) . . ? C86 C87 C88 126.6(8) . . ? O15 C88 C89 123.6(7) . . ? O15 C88 C87 115.6(6) . . ? C89 C88 C87 120.7(7) . . ? C88 C89 C90 123.7(7) . . ? C88 C89 H89 118.2 . . ? C90 C89 H89 118.2 . . ? O16 C90 C89 123.5(7) . . ? O16 C90 C91 117.0(8) . . ? C89 C90 C91 119.4(8) . . ? C100 C91 C92 118.8(9) . . ? C100 C91 C90 120.1(9) . . ? C92 C91 C90 121.0(10) . . ? C93 C92 C91 122.2(12) . . ? C93 C92 H92 118.9 . . ? C91 C92 H92 118.9 . . ? C94 C93 C92 120.0(13) . . ? C94 C93 H93 120.0 . . ? C92 C93 H93 120.0 . . ? C93 C94 C99 120.3(12) . . ? C93 C94 C95 116.5(14) . . ? C99 C94 C95 123.2(14) . . ? C96 C95 C94 111.9(16) . . ? C96 C95 H95 124.0 . . ? C94 C95 H95 124.0 . . ? C95 C96 C97 125.9(15) . . ? C95 C96 H96 117.0 . . ? C97 C96 H96 117.0 . . ? C96 C97 C98 121.4(16) . . ? C96 C97 H97 119.3 . . ? C98 C97 H97 119.3 . . ? C99 C98 C97 117.8(16) . . ? C99 C98 H98 121.1 . . ? C97 C98 H98 121.1 . . ? C98 C99 C94 119.6(13) . . ? C98 C99 C100 121.3(14) . . ? C94 C99 C100 119.1(13) . . ? C91 C100 C99 119.5(12) . . ? C91 C100 H100 120.3 . . ? C99 C100 H100 120.3 . . ? N5 C101 C102 122.8(7) . . ? N5 C101 H101 118.6 . . ? C102 C101 H101 118.6 . . ? C103 C102 C101 119.1(7) . . ? C103 C102 H102 120.4 . . ? C101 C102 H102 120.4 . . ? C102 C103 C104 119.3(8) . . ? C102 C103 H103 120.3 . . ? C104 C103 H103 120.3 . . ? C103 C104 C105 118.4(8) . . ? C103 C104 H104 120.8 . . ? C105 C104 H104 120.8 . . ? N5 C105 C104 123.9(7) . . ? N5 C105 H105 118.0 . . ? C104 C105 H105 118.0 . . ? O20 N6 O19 121.9(8) . . ? O20 N6 O21 119.2(7) . . ? O19 N6 O21 118.9(8) . . ? C1S N1S C5S 117.6(8) . . ? N1S C1S C2S 123.7(8) . . ? N1S C1S H1S 118.1 . . ? C2S C1S H1S 118.1 . . ? C1S C2S C3S 119.1(10) . . ? C1S C2S H2S 120.4 . . ? C3S C2S H2S 120.4 . . ? C4S C3S C2S 118.7(10) . . ? C4S C3S H3S 120.6 . . ? C2S C3S H3S 120.6 . . ? C3S C4S C5S 118.1(9) . . ? C3S C4S H4S 121.0 . . ? C5S C4S H4S 121.0 . . ? N1S C5S C4S 122.7(9) . . ? N1S C5S H5S 118.6 . . ? C4S C5S H5S 118.6 . . ? C6S N2S C10S 120.0 . . ? C7S C6S N2S 120.0 . . ? C7S C6S H6SA 120.0 . . ? N2S C6S H6SA 120.0 . . ? C6S C7S C8S 120.0 . . ? C6S C7S H7SA 120.0 . . ? C8S C7S H7SA 120.0 . . ? C9S C8S C7S 120.0 . . ? C9S C8S H8SA 120.0 . . ? C7S C8S H8SA 120.0 . . ? C10S C9S C8S 120.0 . . ? C10S C9S H9SA 120.0 . . ? C8S C9S H9SA 120.0 . . ? C9S C10S N2S 120.0 . . ? C9S C10S H10A 120.0 . . ? N2S C10S H10A 120.0 . . ? C56S N12S C60S 120.0 . . ? C57S C56S N12S 120.0 . . ? C57S C56S H56A 120.0 . . ? N12S C56S H56A 120.0 . . ? C56S C57S C58S 120.0 . . ? C56S C57S H57A 120.0 . . ? C58S C57S H57A 120.0 . . ? C59S C58S C57S 120.0 . . ? C59S C58S H58A 120.0 . . ? C57S C58S H58A 120.0 . . ? C58S C59S C60S 120.0 . . ? C58S C59S H59A 120.0 . . ? C60S C59S H59A 120.0 . . ? C59S C60S N12S 120.0 . . ? C59S C60S H60A 120.0 . . ? N12S C60S H60A 120.0 . . ? C15S N3S C11S 117.4(7) . . ? N3S C11S C12S 122.8(8) . . ? N3S C11S H11S 118.6 . . ? C12S C11S H11S 118.6 . . ? C13S C12S C11S 119.2(9) . . ? C13S C12S H12S 120.4 . . ? C11S C12S H12S 120.4 . . ? C12S C13S C14S 118.9(9) . . ? C12S C13S H13S 120.5 . . ? C14S C13S H13S 120.5 . . ? C13S C14S C15S 118.1(9) . . ? C13S C14S H14S 121.0 . . ? C15S C14S H14S 121.0 . . ? N3S C15S C14S 123.5(8) . . ? N3S C15S H15S 118.3 . . ? C14S C15S H15S 118.3 . . ? C16S N4S C20S 120.0 . . ? N4S C16S C17S 120.0 . . ? N4S C16S H16A 120.0 . . ? C17S C16S H16A 120.0 . . ? C16S C17S C18S 120.0 . . ? C16S C17S H17C 120.0 . . ? C18S C17S H17C 120.0 . . ? C17S C18S C19S 120.0 . . ? C17S C18S H18C 120.0 . . ? C19S C18S H18C 120.0 . . ? C20S C19S C18S 120.0 . . ? C20S C19S H19A 120.0 . . ? C18S C19S H19A 120.0 . . ? C19S C20S N4S 120.0 . . ? C19S C20S H20A 120.0 . . ? N4S C20S H20A 120.0 . . ? C66S N14S C70S 120.0 . . ? C67S C66S N14S 120.0 . . ? C67S C66S H66A 120.0 . . ? N14S C66S H66A 120.0 . . ? C66S C67S C68S 120.0 . . ? C66S C67S H67A 120.0 . . ? C68S C67S H67A 120.0 . . ? C69S C68S C67S 120.0 . . ? C69S C68S H68A 120.0 . . ? C67S C68S H68A 120.0 . . ? C70S C69S C68S 120.0 . . ? C70S C69S H69A 120.0 . . ? C68S C69S H69A 120.0 . . ? C69S C70S N14S 120.0 . . ? C69S C70S H70A 120.0 . . ? N14S C70S H70A 120.0 . . ? C22S N5S C21S 115.3(11) . . ? C25S C21S N5S 124.2(12) . . ? C25S C21S H21S 117.9 . . ? N5S C21S H21S 117.9 . . ? N5S C22S C23S 124.9(12) . . ? N5S C22S H22S 117.6 . . ? C23S C22S H22S 117.6 . . ? C22S C23S C24S 119.5(12) . . ? C22S C23S H23S 120.3 . . ? C24S C23S H23S 120.3 . . ? C23S C24S C25S 117.6(13) . . ? C23S C24S H24S 121.2 . . ? C25S C24S H24S 121.2 . . ? C21S C25S C24S 118.4(12) . . ? C21S C25S H25S 120.8 . . ? C24S C25S H25S 120.8 . . ? C30S N6S C26S 112.2(12) . . ? C27S C26S N6S 126.7(15) . . ? C27S C26S H26S 116.7 . . ? N6S C26S H26S 116.7 . . ? C26S C27S C28S 115.3(15) . . ? C26S C27S H27S 122.4 . . ? C28S C27S H27S 122.4 . . ? C27S C28S C29S 127.9(12) . . ? C27S C28S H28S 116.1 . . ? C29S C28S H28S 116.1 . . ? C28S C29S C30S 117.6(11) . . ? C28S C29S H29S 121.2 . . ? C30S C29S H29S 121.2 . . ? C29S C30S N6S 119.2(13) . . ? C29S C30S H30S 120.4 . . ? N6S C30S H30S 120.4 . . ? C35S N7S C31S 118.5(12) . . ? C32S C31S N7S 119.2(15) . . ? C32S C31S H31S 120.4 . . ? N7S C31S H31S 120.4 . . ? C31S C32S C33S 117.0(14) . . ? C31S C32S H32S 121.5 . . ? C33S C32S H32S 121.5 . . ? C34S C33S C32S 124.8(16) . . ? C34S C33S H33S 117.6 . . ? C32S C33S H33S 117.6 . . ? C33S C34S C35S 118.8(15) . . ? C33S C34S H34S 120.6 . . ? C35S C34S H34S 120.6 . . ? C34S C35S N7S 121.3(13) . . ? C34S C35S H35S 119.3 . . ? N7S C35S H35S 119.3 . . ? C36S N8S C40S 121.4(15) . . ? C37S C36S N8S 120.4(16) . . ? C37S C36S H36S 119.8 . . ? N8S C36S H36S 119.8 . . ? C36S C37S C38S 123.5(17) . . ? C36S C37S H37S 118.2 . . ? C38S C37S H37S 118.2 . . ? C37S C38S C39S 118.6(15) . . ? C37S C38S H38S 120.7 . . ? C39S C38S H38S 120.7 . . ? C38S C39S C40S 119.4(14) . . ? C38S C39S H39S 120.3 . . ? C40S C39S H39S 120.3 . . ? C39S C40S N8S 116.5(15) . . ? C39S C40S H40S 121.7 . . ? N8S C40S H40S 121.7 . . ? C45S N9S C41S 121.1(19) . . ? C42S C41S N9S 121(2) . . ? C42S C41S H41S 119.3 . . ? N9S C41S H41S 119.3 . . ? C43S C42S C41S 121(2) . . ? C43S C42S H42S 119.7 . . ? C41S C42S H42S 119.7 . . ? C42S C43S C44S 121(2) . . ? C42S C43S H43S 119.5 . . ? C44S C43S H43S 119.5 . . ? C43S C44S C45S 117(2) . . ? C43S C44S H44S 121.4 . . ? C45S C44S H44S 121.4 . . ? N9S C45S C44S 118(2) . . ? N9S C45S H45S 120.8 . . ? C44S C45S H45S 120.8 . . ? C46S N10S C50S 120.0 . . ? C47S C46S N10S 120.0 . . ? C47S C46S H46A 120.0 . . ? N10S C46S H46A 120.0 . . ? C46S C47S C48S 120.0 . . ? C46S C47S H47A 120.0 . . ? C48S C47S H47A 120.0 . . ? C49S C48S C47S 120.0 . . ? C49S C48S H48A 120.0 . . ? C47S C48S H48A 120.0 . . ? C48S C49S C50S 120.0 . . ? C48S C49S H40A 120.0 . . ? C50S C49S H40A 120.0 . . ? C49S C50S N10S 120.0 . . ? C49S C50S H50A 120.0 . . ? N10S C50S H50A 120.0 . . ? C96S N20S C200 120.0 . . ? C97S C96S N20S 120.0 . . ? C97S C96S H96A 120.0 . . ? N20S C96S H96A 120.0 . . ? C96S C97S C98S 120.0 . . ? C96S C97S H97A 120.0 . . ? C98S C97S H97A 120.0 . . ? C97S C98S C99S 120.0 . . ? C97S C98S H98A 120.0 . . ? C99S C98S H98A 120.0 . . ? C200 C99S C98S 120.0 . . ? C200 C99S H99A 120.0 . . ? C98S C99S H99A 120.0 . . ? C99S C200 N20S 120.0 . . ? C99S C200 H20F 120.0 . . ? N20S C200 H20F 120.0 . . ? C65S N11S C61S 133(4) . . ? N11S C61S C62S 121(4) . . ? N11S C61S H61A 119.3 . . ? C62S C61S H61A 119.3 . . ? C63S C62S C61S 106(3) . . ? C63S C62S H62A 127.2 . . ? C61S C62S H62A 127.2 . . ? C64S C63S C62S 136(3) . . ? C64S C63S H63A 112.2 . . ? C62S C63S H63A 112.2 . . ? C63S C64S C65S 109(3) . . ? C63S C64S H64A 125.6 . . ? C65S C64S H64A 125.6 . . ? N11S C65S C64S 116(4) . . ? N11S C65S H65A 122.2 . . ? C64S C65S H65A 122.2 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Er1 O5 2.257(5) . ? Er1 O9 2.290(5) . ? Er1 O17 2.309(5) . ? Er1 O3 2.325(5) . ? Er1 O10 2.326(4) . ? Er1 O1 2.347(5) . ? Er1 O6 2.361(5) . ? Er1 N1 2.388(6) . ? Er1 Nd1 3.9438(6) . ? Er2 O8 2.257(5) . ? Er2 O12 2.278(5) . ? Er2 O15 2.313(5) . ? Er2 O7 2.319(5) . ? Er2 O18 2.335(5) . ? Er2 O13 2.362(5) . ? Er2 N4 2.384(6) . ? Er2 O11 2.390(4) . ? Er2 Nd1 3.9468(6) . ? Nd1 O4 2.429(5) . ? Nd1 O16 2.480(5) . ? Nd1 O7 2.561(5) . ? Nd1 O10 2.570(4) . ? Nd1 O3 2.624(5) . ? Nd1 O15 2.685(5) . ? Nd1 O11 2.687(4) . ? Nd1 N5 2.717(6) . ? Nd1 O6 2.727(5) . ? Nd1 N3 2.757(5) . ? Nd1 N2 2.761(6) . ? O1 C1 1.265(9) . ? O2 C1 1.233(9) . ? O3 C7 1.290(9) . ? O4 C9 1.248(8) . ? O5 C30 1.258(9) . ? O6 C32 1.269(8) . ? O7 C38 1.277(9) . ? O8 C40 1.259(9) . ? O9 C61 1.277(8) . ? O10 C63 1.287(8) . ? O11 C69 1.275(8) . ? O12 C71 1.264(8) . ? O13 C82 1.271(9) . ? O14 C82 1.213(9) . ? O15 C88 1.299(8) . ? O16 C90 1.269(10) . ? O17 H17A 0.8698 . ? O17 H17B 0.8700 . ? O18 H18A 0.8702 . ? O18 H18B 0.8704 . ? N1 C6 1.317(9) . ? N1 C2 1.348(9) . ? N2 C33 1.337(9) . ? N2 C37 1.346(9) . ? N3 C68 1.333(8) . ? N3 C64 1.342(8) . ? N4 C83 1.338(10) . ? N4 C87 1.341(9) . ? N5 C105 1.336(9) . ? N5 C101 1.351(9) . ? C1 C2 1.502(11) . ? C2 C3 1.380(10) . ? C3 C4 1.369(11) . ? C3 H3 0.9500 . ? C4 C5 1.396(10) . ? C4 H4 0.9500 . ? C5 C6 1.387(10) . ? C5 H5 0.9500 . ? C6 C7 1.505(9) . ? C7 C8 1.371(10) . ? C8 C9 1.428(9) . ? C8 H8 0.9500 . ? C9 C10 1.465(10) . ? C10 C11 1.379(10) . ? C10 C19 1.410(11) . ? C11 C12 1.400(11) . ? C11 H11 0.9500 . ? C12 C13 1.407(10) . ? C12 C17 1.421(11) . ? C13 C14 1.348(11) . ? C13 H13 0.9500 . ? C14 C15 1.397(13) . ? C14 H14 0.9500 . ? C15 C16 1.373(12) . ? C15 H15 0.9500 . ? C16 C17 1.411(12) . ? C16 H16 0.9500 . ? C17 C18 1.414(11) . ? C18 C19 1.362(11) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C29 1.350(10) . ? C20 C21 1.430(10) . ? C20 H20 0.9500 . ? C21 C26 1.411(11) . ? C21 C22 1.417(12) . ? C22 C23 1.366(11) . ? C22 H22 0.9500 . ? C23 C24 1.401(13) . ? C23 H23 0.9500 . ? C24 C25 1.348(13) . ? C24 H24 0.9500 . ? C25 C26 1.416(10) . ? C25 H25 0.9500 . ? C26 C27 1.422(11) . ? C27 C28 1.352(10) . ? C27 H27 0.9500 . ? C28 C29 1.416(10) . ? C28 H28 0.9500 . ? C29 C30 1.491(9) . ? C30 C31 1.387(10) . ? C31 C32 1.400(9) . ? C31 H31 0.9500 . ? C32 C33 1.496(10) . ? C33 C34 1.380(11) . ? C34 C35 1.365(12) . ? C34 H34 0.9500 . ? C35 C36 1.376(11) . ? C35 H35 0.9500 . ? C36 C37 1.392(10) . ? C36 H36 0.9500 . ? C37 C38 1.462(10) . ? C38 C39 1.374(10) . ? C39 C40 1.440(10) . ? C39 H39 0.9500 . ? C40 C41 1.476(10) . ? C41 C42 1.365(11) . ? C41 C50 1.409(11) . ? C42 C43 1.397(10) . ? C42 H42 0.9500 . ? C43 C44 1.404(11) . ? C43 C48 1.419(11) . ? C44 C45 1.349(11) . ? C44 H44 0.9500 . ? C45 C46 1.377(13) . ? C45 H45 0.9500 . ? C46 C47 1.340(12) . ? C46 H46 0.9500 . ? C47 C48 1.415(11) . ? C47 H47 0.9500 . ? C48 C49 1.408(11) . ? C49 C50 1.368(11) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C60 1.354(10) . ? C51 C52 1.405(11) . ? C51 H51 0.9500 . ? C52 C53 1.391(12) . ? C52 C57 1.406(12) . ? C53 C54 1.365(13) . ? C53 H53 0.9500 . ? C54 C55 1.410(15) . ? C54 H54 0.9500 . ? C55 C56 1.368(14) . ? C55 H55 0.9500 . ? C56 C57 1.419(13) . ? C56 H56 0.9500 . ? C57 C58 1.404(12) . ? C58 C59 1.356(11) . ? C58 H58 0.9500 . ? C59 C60 1.420(10) . ? C59 H59 0.9500 . ? C60 C61 1.494(10) . ? C61 C62 1.400(10) . ? C62 C63 1.361(9) . ? C62 H62 0.9500 . ? C63 C64 1.491(9) . ? C64 C65 1.403(9) . ? C65 C66 1.355(10) . ? C65 H65 0.9500 . ? C66 C67 1.369(10) . ? C66 H66 0.9500 . ? C67 C68 1.394(9) . ? C67 H67 0.9500 . ? C68 C69 1.494(9) . ? C69 C70 1.381(10) . ? C70 C71 1.396(10) . ? C70 H70 0.9500 . ? C71 C72 1.496(10) . ? C72 C73 1.374(11) . ? C72 C81 1.417(10) . ? C73 C74 1.397(11) . ? C73 H73 0.9500 . ? C74 C75 1.400(12) . ? C74 C79 1.411(11) . ? C75 C76 1.368(13) . ? C75 H75 0.9500 . ? C76 C77 1.401(15) . ? C76 H76 0.9500 . ? C77 C78 1.360(14) . ? C77 H77 0.9500 . ? C78 C79 1.417(11) . ? C78 H78 0.9500 . ? C79 C80 1.407(12) . ? C80 C81 1.376(11) . ? C80 H80 0.9500 . ? C81 H81 0.9500 . ? C82 C83 1.522(11) . ? C83 C84 1.379(11) . ? C84 C85 1.372(12) . ? C84 H84 0.9500 . ? C85 C86 1.386(13) . ? C85 H85 0.9500 . ? C86 C87 1.372(11) . ? C86 H86 0.9500 . ? C87 C88 1.473(11) . ? C88 C89 1.383(10) . ? C89 C90 1.386(11) . ? C89 H89 0.9500 . ? C90 C91 1.503(10) . ? C91 C100 1.339(14) . ? C91 C92 1.404(14) . ? C92 C93 1.382(12) . ? C92 H92 0.9500 . ? C93 C94 1.326(17) . ? C93 H93 0.9500 . ? C94 C99 1.408(19) . ? C94 C95 1.513(16) . ? C95 C96 1.29(2) . ? C95 H95 0.9500 . ? C96 C97 1.40(2) . ? C96 H96 0.9500 . ? C97 C98 1.414(16) . ? C97 H97 0.9500 . ? C98 C99 1.332(17) . ? C98 H98 0.9500 . ? C99 C100 1.449(14) . ? C100 H100 0.9500 . ? C101 C102 1.375(10) . ? C101 H101 0.9500 . ? C102 C103 1.365(11) . ? C102 H102 0.9500 . ? C103 C104 1.368(11) . ? C103 H103 0.9500 . ? C104 C105 1.372(11) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? O19 N6 1.246(8) . ? O20 N6 1.230(9) . ? O21 N6 1.262(9) . ? N1S C1S 1.297(11) . ? N1S C5S 1.320(11) . ? C1S C2S 1.360(13) . ? C1S H1S 0.9500 . ? C2S C3S 1.362(14) . ? C2S H2S 0.9500 . ? C3S C4S 1.353(15) . ? C3S H3S 0.9500 . ? C4S C5S 1.393(14) . ? C4S H4S 0.9500 . ? C5S H5S 0.9500 . ? N2S C6S 1.3900 . ? N2S C10S 1.3900 . ? C6S C7S 1.3900 . ? C6S H6SA 0.9500 . ? C7S C8S 1.3900 . ? C7S H7SA 0.9500 . ? C8S C9S 1.3900 . ? C8S H8SA 0.9500 . ? C9S C10S 1.3900 . ? C9S H9SA 0.9500 . ? C10S H10A 0.9500 . ? N12S C56S 1.3900 . ? N12S C60S 1.3900 . ? C56S C57S 1.3900 . ? C56S H56A 0.9500 . ? C57S C58S 1.3900 . ? C57S H57A 0.9500 . ? C58S C59S 1.3900 . ? C58S H58A 0.9500 . ? C59S C60S 1.3900 . ? C59S H59A 0.9500 . ? C60S H60A 0.9500 . ? N3S C15S 1.319(10) . ? N3S C11S 1.327(10) . ? C11S C12S 1.381(12) . ? C11S H11S 0.9500 . ? C12S C13S 1.364(13) . ? C12S H12S 0.9500 . ? C13S C14S 1.367(13) . ? C13S H13S 0.9500 . ? C14S C15S 1.394(12) . ? C14S H14S 0.9500 . ? C15S H15S 0.9500 . ? N4S C16S 1.3900 . ? N4S C20S 1.3900 . ? C16S C17S 1.3900 . ? C16S H16A 0.9500 . ? C17S C18S 1.3900 . ? C17S H17C 0.9500 . ? C18S C19S 1.3900 . ? C18S H18C 0.9500 . ? C19S C20S 1.3900 . ? C19S H19A 0.9500 . ? C20S H20A 0.9500 . ? N14S C66S 1.3900 . ? N14S C70S 1.3900 . ? C66S C67S 1.3900 . ? C66S H66A 0.9500 . ? C67S C68S 1.3900 . ? C67S H67A 0.9500 . ? C68S C69S 1.3900 . ? C68S H68A 0.9500 . ? C69S C70S 1.3900 . ? C69S H69A 0.9500 . ? C70S H70A 0.9500 . ? N5S C22S 1.299(14) . ? N5S C21S 1.346(14) . ? C21S C25S 1.342(15) . ? C21S H21S 0.9500 . ? C22S C23S 1.344(16) . ? C22S H22S 0.9500 . ? C23S C24S 1.356(16) . ? C23S H23S 0.9500 . ? C24S C25S 1.377(15) . ? C24S H24S 0.9500 . ? C25S H25S 0.9500 . ? N6S C30S 1.42(2) . ? N6S C26S 1.43(2) . ? C26S C27S 1.26(2) . ? C26S H26S 0.9500 . ? C27S C28S 1.282(14) . ? C27S H27S 0.9500 . ? C28S C29S 1.319(13) . ? C28S H28S 0.9500 . ? C29S C30S 1.359(15) . ? C29S H29S 0.9500 . ? C30S H30S 0.9500 . ? N7S C35S 1.353(16) . ? N7S C31S 1.382(17) . ? C31S C32S 1.31(2) . ? C31S H31S 0.9500 . ? C32S C33S 1.38(2) . ? C32S H32S 0.9500 . ? C33S C34S 1.25(2) . ? C33S H33S 0.9500 . ? C34S C35S 1.309(18) . ? C34S H34S 0.9500 . ? C35S H35S 0.9500 . ? N8S C36S 1.33(2) . ? N8S C40S 1.380(18) . ? C36S C37S 1.25(2) . ? C36S H36S 0.9500 . ? C37S C38S 1.341(18) . ? C37S H37S 0.9500 . ? C38S C39S 1.365(19) . ? C38S H38S 0.9500 . ? C39S C40S 1.37(2) . ? C39S H39S 0.9500 . ? C40S H40S 0.9500 . ? N9S C45S 1.32(2) . ? N9S C41S 1.33(2) . ? C41S C42S 1.30(2) . ? C41S H41S 0.9500 . ? C42S C43S 1.29(2) . ? C42S H42S 0.9500 . ? C43S C44S 1.38(2) . ? C43S H43S 0.9500 . ? C44S C45S 1.38(2) . ? C44S H44S 0.9500 . ? C45S H45S 0.9500 . ? N10S C46S 1.3900 . ? N10S C50S 1.3900 . ? C46S C47S 1.3900 . ? C46S H46A 0.9500 . ? C47S C48S 1.3900 . ? C47S H47A 0.9500 . ? C48S C49S 1.3900 . ? C48S H48A 0.9500 . ? C49S C50S 1.3900 . ? C49S H40A 0.9500 . ? C50S H50A 0.9500 . ? N20S C96S 1.3900 . ? N20S C200 1.3900 . ? C96S C97S 1.3900 . ? C96S H96A 0.9500 . ? C97S C98S 1.3900 . ? C97S H97A 0.9500 . ? C98S C99S 1.3900 . ? C98S H98A 0.9500 . ? C99S C200 1.3900 . ? C99S H99A 0.9500 . ? C200 H20F 0.9500 . ? N11S C65S 1.25(3) . ? N11S C61S 1.34(3) . ? C61S C62S 1.43(3) . ? C61S H61A 0.9500 . ? C62S C63S 1.42(4) . ? C62S H62A 0.9500 . ? C63S C64S 1.40(3) . ? C63S H63A 0.9500 . ? C64S C65S 1.52(4) . ? C64S H64A 0.9500 . ? C65S H65A 0.9500 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O17 H17B N1S 0.87 1.87 2.728(8) 168.3 . yes O17 H17A N2S^a 0.87 1.89 2.727(10) 161.2 . yes O17 H17A N12S^b 0.87 1.83 2.67(3) 160.3 . yes O18 H18B N3S 0.87 1.88 2.739(8) 171.0 . yes O18 H18A O13 0.87 1.86 2.711(7) 165.4 2_566 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Er1 O1 C1 O2 167.6(6) . . . . ? Er1 O1 C1 C2 -13.7(8) . . . . ? C6 N1 C2 C3 6.5(10) . . . . ? Er1 N1 C2 C3 -163.3(5) . . . . ? C6 N1 C2 C1 -169.4(6) . . . . ? Er1 N1 C2 C1 20.9(7) . . . . ? O2 C1 C2 N1 173.4(7) . . . . ? O1 C1 C2 N1 -5.4(9) . . . . ? O2 C1 C2 C3 -2.1(11) . . . . ? O1 C1 C2 C3 179.0(7) . . . . ? N1 C2 C3 C4 -3.7(11) . . . . ? C1 C2 C3 C4 171.7(7) . . . . ? C2 C3 C4 C5 -1.5(11) . . . . ? C3 C4 C5 C6 3.9(11) . . . . ? C2 N1 C6 C5 -4.1(10) . . . . ? Er1 N1 C6 C5 165.2(5) . . . . ? C2 N1 C6 C7 175.1(6) . . . . ? Er1 N1 C6 C7 -15.6(8) . . . . ? C4 C5 C6 N1 -1.2(11) . . . . ? C4 C5 C6 C7 179.7(7) . . . . ? Er1 O3 C7 C8 159.4(5) . . . . ? Nd1 O3 C7 C8 -33.5(9) . . . . ? Er1 O3 C7 C6 -17.3(7) . . . . ? Nd1 O3 C7 C6 149.8(4) . . . . ? N1 C6 C7 O3 20.5(8) . . . . ? C5 C6 C7 O3 -160.3(7) . . . . ? N1 C6 C7 C8 -156.3(6) . . . . ? C5 C6 C7 C8 22.8(11) . . . . ? O3 C7 C8 C9 -1.2(11) . . . . ? C6 C7 C8 C9 175.2(6) . . . . ? Nd1 O4 C9 C8 25.2(10) . . . . ? Nd1 O4 C9 C10 -153.8(5) . . . . ? C7 C8 C9 O4 9.2(10) . . . . ? C7 C8 C9 C10 -171.8(6) . . . . ? O4 C9 C10 C11 20.8(9) . . . . ? C8 C9 C10 C11 -158.3(6) . . . . ? O4 C9 C10 C19 -160.4(7) . . . . ? C8 C9 C10 C19 20.5(10) . . . . ? C19 C10 C11 C12 -1.9(11) . . . . ? C9 C10 C11 C12 177.0(6) . . . . ? C10 C11 C12 C13 -178.8(7) . . . . ? C10 C11 C12 C17 -0.3(11) . . . . ? C11 C12 C13 C14 -179.8(8) . . . . ? C17 C12 C13 C14 1.6(12) . . . . ? C12 C13 C14 C15 -1.4(13) . . . . ? C13 C14 C15 C16 -1.0(14) . . . . ? C14 C15 C16 C17 3.2(14) . . . . ? C15 C16 C17 C18 176.4(8) . . . . ? C15 C16 C17 C12 -2.9(13) . . . . ? C11 C12 C17 C16 -178.1(7) . . . . ? C13 C12 C17 C16 0.5(11) . . . . ? C11 C12 C17 C18 2.5(11) . . . . ? C13 C12 C17 C18 -178.9(7) . . . . ? C16 C17 C18 C19 178.0(8) . . . . ? C12 C17 C18 C19 -2.6(12) . . . . ? C17 C18 C19 C10 0.4(13) . . . . ? C11 C10 C19 C18 1.9(12) . . . . ? C9 C10 C19 C18 -176.9(7) . . . . ? C29 C20 C21 C26 0.7(13) . . . . ? C29 C20 C21 C22 -179.3(8) . . . . ? C26 C21 C22 C23 -0.7(14) . . . . ? C20 C21 C22 C23 179.3(9) . . . . ? C21 C22 C23 C24 1.3(16) . . . . ? C22 C23 C24 C25 -0.9(17) . . . . ? C23 C24 C25 C26 -0.2(16) . . . . ? C22 C21 C26 C25 -0.4(13) . . . . ? C20 C21 C26 C25 179.6(8) . . . . ? C22 C21 C26 C27 179.4(8) . . . . ? C20 C21 C26 C27 -0.5(12) . . . . ? C24 C25 C26 C21 0.8(14) . . . . ? C24 C25 C26 C27 -179.0(9) . . . . ? C21 C26 C27 C28 0.4(12) . . . . ? C25 C26 C27 C28 -179.7(8) . . . . ? C26 C27 C28 C29 -0.4(12) . . . . ? C21 C20 C29 C28 -0.7(12) . . . . ? C21 C20 C29 C30 -178.5(7) . . . . ? C27 C28 C29 C20 0.6(12) . . . . ? C27 C28 C29 C30 178.2(7) . . . . ? Er1 O5 C30 C31 -0.5(13) . . . . ? Er1 O5 C30 C29 179.7(5) . . . . ? C20 C29 C30 O5 12.0(11) . . . . ? C28 C29 C30 O5 -165.7(7) . . . . ? C20 C29 C30 C31 -167.7(8) . . . . ? C28 C29 C30 C31 14.6(12) . . . . ? O5 C30 C31 C32 -2.9(13) . . . . ? C29 C30 C31 C32 176.9(7) . . . . ? Er1 O6 C32 C31 13.7(12) . . . . ? Nd1 O6 C32 C31 -150.9(6) . . . . ? Er1 O6 C32 C33 -165.1(5) . . . . ? Nd1 O6 C32 C33 30.4(9) . . . . ? C30 C31 C32 O6 -3.9(13) . . . . ? C30 C31 C32 C33 174.9(8) . . . . ? C37 N2 C33 C34 0.6(12) . . . . ? Nd1 N2 C33 C34 -176.6(7) . . . . ? C37 N2 C33 C32 175.9(6) . . . . ? Nd1 N2 C33 C32 -1.3(9) . . . . ? O6 C32 C33 N2 -18.0(10) . . . . ? C31 C32 C33 N2 163.1(7) . . . . ? O6 C32 C33 C34 157.3(8) . . . . ? C31 C32 C33 C34 -21.6(12) . . . . ? N2 C33 C34 C35 -1.4(14) . . . . ? C32 C33 C34 C35 -176.4(9) . . . . ? C33 C34 C35 C36 0.5(16) . . . . ? C34 C35 C36 C37 1.1(15) . . . . ? C33 N2 C37 C36 1.1(11) . . . . ? Nd1 N2 C37 C36 178.4(6) . . . . ? C33 N2 C37 C38 -178.6(6) . . . . ? Nd1 N2 C37 C38 -1.3(8) . . . . ? C35 C36 C37 N2 -1.9(12) . . . . ? C35 C36 C37 C38 177.7(8) . . . . ? Er2 O7 C38 C39 38.6(9) . . . . ? Nd1 O7 C38 C39 -146.6(5) . . . . ? Er2 O7 C38 C37 -144.2(5) . . . . ? Nd1 O7 C38 C37 30.7(8) . . . . ? N2 C37 C38 O7 -16.8(9) . . . . ? C36 C37 C38 O7 163.5(7) . . . . ? N2 C37 C38 C39 160.6(6) . . . . ? C36 C37 C38 C39 -19.1(11) . . . . ? O7 C38 C39 C40 -3.5(11) . . . . ? C37 C38 C39 C40 179.4(6) . . . . ? Er2 O8 C40 C39 -14.0(10) . . . . ? Er2 O8 C40 C41 165.6(5) . . . . ? C38 C39 C40 O8 -10.7(11) . . . . ? C38 C39 C40 C41 169.7(7) . . . . ? O8 C40 C41 C42 -27.8(10) . . . . ? C39 C40 C41 C42 151.8(7) . . . . ? O8 C40 C41 C50 152.1(7) . . . . ? C39 C40 C41 C50 -28.2(11) . . . . ? C50 C41 C42 C43 -0.6(12) . . . . ? C40 C41 C42 C43 179.4(7) . . . . ? C41 C42 C43 C44 178.0(7) . . . . ? C41 C42 C43 C48 -0.5(11) . . . . ? C42 C43 C44 C45 -178.7(8) . . . . ? C48 C43 C44 C45 -0.3(12) . . . . ? C43 C44 C45 C46 -0.1(14) . . . . ? C44 C45 C46 C47 0.0(14) . . . . ? C45 C46 C47 C48 0.6(14) . . . . ? C46 C47 C48 C49 178.4(9) . . . . ? C46 C47 C48 C43 -0.9(13) . . . . ? C42 C43 C48 C49 -0.1(11) . . . . ? C44 C43 C48 C49 -178.6(7) . . . . ? C42 C43 C48 C47 179.2(7) . . . . ? C44 C43 C48 C47 0.7(11) . . . . ? C47 C48 C49 C50 -177.5(8) . . . . ? C43 C48 C49 C50 1.7(12) . . . . ? C48 C49 C50 C41 -2.8(13) . . . . ? C42 C41 C50 C49 2.2(12) . . . . ? C40 C41 C50 C49 -177.7(7) . . . . ? C60 C51 C52 C53 -178.6(9) . . . . ? C60 C51 C52 C57 1.5(13) . . . . ? C51 C52 C53 C54 179.2(10) . . . . ? C57 C52 C53 C54 -0.9(16) . . . . ? C52 C53 C54 C55 -1.0(19) . . . . ? C53 C54 C55 C56 2(2) . . . . ? C54 C55 C56 C57 0(2) . . . . ? C53 C52 C57 C58 -178.9(9) . . . . ? C51 C52 C57 C58 1.1(13) . . . . ? C53 C52 C57 C56 2.2(14) . . . . ? C51 C52 C57 C56 -177.9(9) . . . . ? C55 C56 C57 C58 179.5(11) . . . . ? C55 C56 C57 C52 -1.6(16) . . . . ? C52 C57 C58 C59 -2.3(14) . . . . ? C56 C57 C58 C59 176.6(9) . . . . ? C57 C58 C59 C60 1.0(14) . . . . ? C52 C51 C60 C59 -2.7(12) . . . . ? C52 C51 C60 C61 176.7(7) . . . . ? C58 C59 C60 C51 1.4(12) . . . . ? C58 C59 C60 C61 -177.9(8) . . . . ? Er1 O9 C61 C62 -20.3(10) . . . . ? Er1 O9 C61 C60 164.7(5) . . . . ? C51 C60 C61 O9 11.7(10) . . . . ? C59 C60 C61 O9 -168.9(7) . . . . ? C51 C60 C61 C62 -163.4(7) . . . . ? C59 C60 C61 C62 15.9(11) . . . . ? O9 C61 C62 C63 -11.9(11) . . . . ? C60 C61 C62 C63 162.9(7) . . . . ? Er1 O10 C63 C62 39.3(9) . . . . ? Nd1 O10 C63 C62 -150.6(5) . . . . ? Er1 O10 C63 C64 -143.5(4) . . . . ? Nd1 O10 C63 C64 26.6(8) . . . . ? C61 C62 C63 O10 0.6(11) . . . . ? C61 C62 C63 C64 -176.4(7) . . . . ? C68 N3 C64 C65 2.5(10) . . . . ? Nd1 N3 C64 C65 -178.4(5) . . . . ? C68 N3 C64 C63 179.7(6) . . . . ? Nd1 N3 C64 C63 -1.2(8) . . . . ? O10 C63 C64 N3 -14.1(9) . . . . ? C62 C63 C64 N3 163.2(6) . . . . ? O10 C63 C64 C65 163.1(6) . . . . ? C62 C63 C64 C65 -19.6(10) . . . . ? N3 C64 C65 C66 -1.8(11) . . . . ? C63 C64 C65 C66 -178.8(7) . . . . ? C64 C65 C66 C67 -0.5(12) . . . . ? C65 C66 C67 C68 1.9(12) . . . . ? C64 N3 C68 C67 -1.0(10) . . . . ? Nd1 N3 C68 C67 179.9(5) . . . . ? C64 N3 C68 C69 173.5(6) . . . . ? Nd1 N3 C68 C69 -5.5(8) . . . . ? C66 C67 C68 N3 -1.2(11) . . . . ? C66 C67 C68 C69 -175.3(7) . . . . ? Er2 O11 C69 C70 11.6(11) . . . . ? Nd1 O11 C69 C70 -153.8(6) . . . . ? Er2 O11 C69 C68 -167.4(4) . . . . ? Nd1 O11 C69 C68 27.3(8) . . . . ? N3 C68 C69 O11 -13.2(9) . . . . ? C67 C68 C69 O11 161.2(7) . . . . ? N3 C68 C69 C70 167.7(6) . . . . ? C67 C68 C69 C70 -17.8(10) . . . . ? O11 C69 C70 C71 -5.2(12) . . . . ? C68 C69 C70 C71 173.8(7) . . . . ? Er2 O12 C71 C70 -7.4(12) . . . . ? Er2 O12 C71 C72 171.6(5) . . . . ? C69 C70 C71 O12 2.5(12) . . . . ? C69 C70 C71 C72 -176.5(7) . . . . ? O12 C71 C72 C73 172.6(7) . . . . ? C70 C71 C72 C73 -8.4(11) . . . . ? O12 C71 C72 C81 -7.0(10) . . . . ? C70 C71 C72 C81 172.0(7) . . . . ? C81 C72 C73 C74 -0.2(12) . . . . ? C71 C72 C73 C74 -179.8(7) . . . . ? C72 C73 C74 C75 178.5(9) . . . . ? C72 C73 C74 C79 1.0(13) . . . . ? C73 C74 C75 C76 178.8(9) . . . . ? C79 C74 C75 C76 -3.8(15) . . . . ? C74 C75 C76 C77 1.6(16) . . . . ? C75 C76 C77 C78 0.5(18) . . . . ? C76 C77 C78 C79 -0.3(17) . . . . ? C73 C74 C79 C80 -1.8(12) . . . . ? C75 C74 C79 C80 -179.3(8) . . . . ? C73 C74 C79 C78 -178.6(8) . . . . ? C75 C74 C79 C78 4.0(13) . . . . ? C77 C78 C79 C80 -178.6(9) . . . . ? C77 C78 C79 C74 -2.0(14) . . . . ? C74 C79 C80 C81 1.8(13) . . . . ? C78 C79 C80 C81 178.5(8) . . . . ? C79 C80 C81 C72 -1.0(12) . . . . ? C73 C72 C81 C80 0.2(12) . . . . ? C71 C72 C81 C80 179.8(7) . . . . ? Er2 O13 C82 O14 149.5(6) . . . . ? Er2 O13 C82 C83 -30.6(7) . . . . ? C87 N4 C83 C84 4.9(11) . . . . ? Er2 N4 C83 C84 -170.8(6) . . . . ? C87 N4 C83 C82 -175.0(6) . . . . ? Er2 N4 C83 C82 9.3(8) . . . . ? O14 C82 C83 N4 -166.8(7) . . . . ? O13 C82 C83 N4 13.3(9) . . . . ? O14 C82 C83 C84 13.3(11) . . . . ? O13 C82 C83 C84 -166.5(7) . . . . ? N4 C83 C84 C85 -3.2(12) . . . . ? C82 C83 C84 C85 176.6(7) . . . . ? C83 C84 C85 C86 0.5(13) . . . . ? C84 C85 C86 C87 0.7(13) . . . . ? C83 N4 C87 C86 -3.7(11) . . . . ? Er2 N4 C87 C86 171.9(6) . . . . ? C83 N4 C87 C88 177.3(6) . . . . ? Er2 N4 C87 C88 -7.2(8) . . . . ? C85 C86 C87 N4 0.9(12) . . . . ? C85 C86 C87 C88 179.8(8) . . . . ? Er2 O15 C88 C89 164.9(5) . . . . ? Nd1 O15 C88 C89 -27.7(10) . . . . ? Er2 O15 C88 C87 -11.3(8) . . . . ? Nd1 O15 C88 C87 156.0(5) . . . . ? N4 C87 C88 O15 11.5(9) . . . . ? C86 C87 C88 O15 -167.5(7) . . . . ? N4 C87 C88 C89 -164.9(7) . . . . ? C86 C87 C88 C89 16.1(12) . . . . ? O15 C88 C89 C90 -4.7(11) . . . . ? C87 C88 C89 C90 171.4(7) . . . . ? Nd1 O16 C90 C89 37.9(11) . . . . ? Nd1 O16 C90 C91 -145.1(6) . . . . ? C88 C89 C90 O16 3.5(12) . . . . ? C88 C89 C90 C91 -173.5(7) . . . . ? O16 C90 C91 C100 -11.8(11) . . . . ? C89 C90 C91 C100 165.4(8) . . . . ? O16 C90 C91 C92 164.0(7) . . . . ? C89 C90 C91 C92 -18.8(11) . . . . ? C100 C91 C92 C93 0.6(14) . . . . ? C90 C91 C92 C93 -175.2(8) . . . . ? C91 C92 C93 C94 -0.5(16) . . . . ? C92 C93 C94 C99 -1.8(18) . . . . ? C92 C93 C94 C95 179.6(10) . . . . ? C93 C94 C95 C96 177.8(13) . . . . ? C99 C94 C95 C96 -0.8(19) . . . . ? C94 C95 C96 C97 -1(2) . . . . ? C95 C96 C97 C98 0(3) . . . . ? C96 C97 C98 C99 3(2) . . . . ? C97 C98 C99 C94 -4.9(19) . . . . ? C97 C98 C99 C100 176.8(11) . . . . ? C93 C94 C99 C98 -174.4(12) . . . . ? C95 C94 C99 C98 4.1(19) . . . . ? C93 C94 C99 C100 3.9(17) . . . . ? C95 C94 C99 C100 -177.5(10) . . . . ? C92 C91 C100 C99 1.6(13) . . . . ? C90 C91 C100 C99 177.4(8) . . . . ? C98 C99 C100 C91 174.5(10) . . . . ? C94 C99 C100 C91 -3.8(15) . . . . ? C105 N5 C101 C102 0.8(10) . . . . ? Nd1 N5 C101 C102 178.3(5) . . . . ? N5 C101 C102 C103 -1.1(12) . . . . ? C101 C102 C103 C104 0.8(12) . . . . ? C102 C103 C104 C105 -0.3(12) . . . . ? C101 N5 C105 C104 -0.2(10) . . . . ? Nd1 N5 C105 C104 -177.8(6) . . . . ? C103 C104 C105 N5 0.0(12) . . . . ? C5S N1S C1S C2S 0.1(16) . . . . ? N1S C1S C2S C3S 0.4(19) . . . . ? C1S C2S C3S C4S 0(2) . . . . ? C2S C3S C4S C5S -0.7(19) . . . . ? C1S N1S C5S C4S -0.8(16) . . . . ? C3S C4S C5S N1S 1.2(18) . . . . ? C10S N2S C6S C7S 0.0 . . . . ? N2S C6S C7S C8S 0.0 . . . . ? C6S C7S C8S C9S 0.0 . . . . ? C7S C8S C9S C10S 0.0 . . . . ? C8S C9S C10S N2S 0.0 . . . . ? C6S N2S C10S C9S 0.0 . . . . ? C60S N12S C56S C57S 0.0 . . . . ? N12S C56S C57S C58S 0.0 . . . . ? C56S C57S C58S C59S 0.0 . . . . ? C57S C58S C59S C60S 0.0 . . . . ? C58S C59S C60S N12S 0.0 . . . . ? C56S N12S C60S C59S 0.0 . . . . ? C15S N3S C11S C12S 2.6(15) . . . . ? N3S C11S C12S C13S -1.8(17) . . . . ? C11S C12S C13S C14S 0.3(17) . . . . ? C12S C13S C14S C15S 0.2(16) . . . . ? C11S N3S C15S C14S -2.1(13) . . . . ? C13S C14S C15S N3S 0.7(14) . . . . ? C20S N4S C16S C17S 0.0 . . . . ? N4S C16S C17S C18S 0.0 . . . . ? C16S C17S C18S C19S 0.0 . . . . ? C17S C18S C19S C20S 0.0 . . . . ? C18S C19S C20S N4S 0.0 . . . . ? C16S N4S C20S C19S 0.0 . . . . ? C70S N14S C66S C67S 0.0 . . . . ? N14S C66S C67S C68S 0.0 . . . . ? C66S C67S C68S C69S 0.0 . . . . ? C67S C68S C69S C70S 0.0 . . . . ? C68S C69S C70S N14S 0.0 . . . . ? C66S N14S C70S C69S 0.0 . . . . ? C22S N5S C21S C25S 0(2) . . . . ? C21S N5S C22S C23S 1(2) . . . . ? N5S C22S C23S C24S 1(2) . . . . ? C22S C23S C24S C25S -2.8(19) . . . . ? N5S C21S C25S C24S -1(2) . . . . ? C23S C24S C25S C21S 3(2) . . . . ? C30S N6S C26S C27S -9(3) . . . . ? N6S C26S C27S C28S 1(3) . . . . ? C26S C27S C28S C29S 8(2) . . . . ? C27S C28S C29S C30S -6.8(18) . . . . ? C28S C29S C30S N6S -3.4(17) . . . . ? C26S N6S C30S C29S 10(2) . . . . ? C35S N7S C31S C32S 2(2) . . . . ? N7S C31S C32S C33S 1(2) . . . . ? C31S C32S C33S C34S -6(3) . . . . ? C32S C33S C34S C35S 7(4) . . . . ? C33S C34S C35S N7S -4(3) . . . . ? C31S N7S C35S C34S 0(2) . . . . ? C40S N8S C36S C37S -1(3) . . . . ? N8S C36S C37S C38S -2(3) . . . . ? C36S C37S C38S C39S 1(2) . . . . ? C37S C38S C39S C40S 3(2) . . . . ? C38S C39S C40S N8S -4.7(19) . . . . ? C36S N8S C40S C39S 4(2) . . . . ? C45S N9S C41S C42S 1(4) . . . . ? N9S C41S C42S C43S -3(4) . . . . ? C41S C42S C43S C44S 2(4) . . . . ? C42S C43S C44S C45S 1(4) . . . . ? C41S N9S C45S C44S 2(4) . . . . ? C43S C44S C45S N9S -3(4) . . . . ? C50S N10S C46S C47S 0.0 . . . . ? N10S C46S C47S C48S 0.0 . . . . ? C46S C47S C48S C49S 0.0 . . . . ? C47S C48S C49S C50S 0.0 . . . . ? C48S C49S C50S N10S 0.0 . . . . ? C46S N10S C50S C49S 0.0 . . . . ? C200 N20S C96S C97S 0.0 . . . . ? N20S C96S C97S C98S 0.0 . . . . ? C96S C97S C98S C99S 0.0 . . . . ? C97S C98S C99S C200 0.0 . . . . ? C98S C99S C200 N20S 0.0 . . . . ? C96S N20S C200 C99S 0.0 . . . . ? C65S N11S C61S C62S 3(5) . . . . ? N11S C61S C62S C63S -2(4) . . . . ? C61S C62S C63S C64S 6(4) . . . . ? C62S C63S C64S C65S -8(4) . . . . ? C61S N11S C65S C64S -6(5) . . . . ? C63S C64S C65S N11S 7(4) . . . . ?